# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_p212121
_database_code_depnum_ccdc_archive 'CCDC 2102912'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_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        1a
_chemical_formula_moiety         'C25 H49 N3 O Si2 Sn'
_chemical_formula_sum            'C25 H49 N3 O Si2 Sn'
_chemical_formula_weight         582.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.4892(4)
_cell_length_b                   15.9996(8)
_cell_length_c                   22.0985(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3001.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8817.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5189
_reflns_number_total             5494
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.047
_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)+(0.0142P)²+0.8017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0413
_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:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.57174(2) 0.78181(2) 0.60978(2) 0.01401(6) Uani 1 1 d . . . . .
Si1 Si 0.71525(11) 0.84741(6) 0.73483(4) 0.0209(2) Uani 1 1 d . . . . .
Si2 Si 0.45876(10) 0.72172(6) 0.75312(4) 0.01931(19) Uani 1 1 d . . . . .
O1 O 0.6262(2) 0.65045(13) 0.61576(11) 0.0193(5) Uani 1 1 d . . . . .
N3 N 0.5636(3) 0.78759(16) 0.70552(10) 0.0156(5) Uani 1 1 d . . . . .
N1 N 0.3360(3) 0.72547(18) 0.57987(11) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.3494(3) 0.90232(15) 0.60744(13) 0.0180(6) Uani 1 1 d . . . . .
C22 C 0.9003(4) 0.7855(3) 0.74450(19) 0.0403(9) Uani 1 1 d . . . . .
H22A H 0.884094 0.742576 0.775513 0.060 Uiso 1 1 calc R U . . .
H22B H 0.985942 0.822765 0.756995 0.060 Uiso 1 1 calc R U . . .
H22C H 0.927852 0.758711 0.706048 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6637(5) 0.8978(3) 0.80867(17) 0.0353(10) Uani 1 1 d . . . . .
H21A H 0.560914 0.925342 0.805182 0.053 Uiso 1 1 calc R U . . .
H21B H 0.744041 0.939383 0.819042 0.053 Uiso 1 1 calc R U . . .
H21C H 0.658988 0.855145 0.840423 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7715(5) 0.9368(2) 0.68409(18) 0.0318(10) Uani 1 1 d . . . . .
H20A H 0.806408 0.915039 0.644873 0.048 Uiso 1 1 calc R U . . .
H20B H 0.857263 0.968708 0.702776 0.048 Uiso 1 1 calc R U . . .
H20C H 0.680202 0.973414 0.678153 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3244(4) 0.7803(3) 0.80510(14) 0.0239(7) Uani 1 1 d . . . . .
H23A H 0.386824 0.808698 0.836210 0.036 Uiso 1 1 calc R U . . .
H23B H 0.251319 0.741089 0.824437 0.036 Uiso 1 1 calc R U . . .
H23C H 0.264595 0.821720 0.781888 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3287(5) 0.6455(2) 0.71303(16) 0.0316(9) Uani 1 1 d . . . . .
H25A H 0.250653 0.675921 0.688896 0.047 Uiso 1 1 calc R U . . .
H25B H 0.274557 0.610349 0.742805 0.047 Uiso 1 1 calc R U . . .
H25C H 0.392673 0.610238 0.686365 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5900(5) 0.6604(2) 0.80528(17) 0.0363(10) Uani 1 1 d . . . . .
H24A H 0.659106 0.624144 0.781377 0.055 Uiso 1 1 calc R U . . .
H24B H 0.525242 0.626191 0.832345 0.055 Uiso 1 1 calc R U . . .
H24C H 0.654165 0.699048 0.829333 0.055 Uiso 1 1 calc R U . . .
C1 C 0.1936(4) 0.7789(2) 0.57937(15) 0.0227(7) Uani 1 1 d . . . . .
H1A H 0.142407 0.776972 0.619597 0.027 Uiso 1 1 calc R U . . .
H1B H 0.117871 0.757325 0.549120 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2351(4) 0.8674(2) 0.56432(15) 0.0224(8) Uani 1 1 d . . . . .
H2A H 0.280074 0.869566 0.523012 0.027 Uiso 1 1 calc R U . . .
H2B H 0.138336 0.901850 0.564710 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2772(4) 0.9239(2) 0.66557(16) 0.0276(8) Uani 1 1 d . . . . .
H4A H 0.359014 0.942831 0.693712 0.041 Uiso 1 1 calc R U . . .
H4B H 0.224349 0.874625 0.682325 0.041 Uiso 1 1 calc R U . . .
H4C H 0.200081 0.968703 0.659567 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4215(5) 0.9770(2) 0.58078(15) 0.0251(8) Uani 1 1 d . . . . .
H3A H 0.484978 0.960919 0.545615 0.038 Uiso 1 1 calc R U . . .
H3B H 0.489110 1.004211 0.610879 0.038 Uiso 1 1 calc R U . . .
H3C H 0.338746 1.015927 0.568032 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3253(4) 0.6540(2) 0.55269(14) 0.0159(7) Uani 1 1 d . . . . .
H5 H 0.229109 0.644146 0.531889 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4384(4) 0.58764(18) 0.54966(13) 0.0129(6) Uani 1 1 d . . . . .
C7 C 0.5829(4) 0.58697(18) 0.58198(13) 0.0136(6) Uani 1 1 d . . . . .
C8 C 0.6803(4) 0.5142(2) 0.57800(14) 0.0135(7) Uani 1 1 d . . . . .
C9 C 0.6273(4) 0.4482(2) 0.54303(14) 0.0144(7) Uani 1 1 d . . . . .
H9 H 0.692721 0.400174 0.540207 0.017 Uiso 1 1 calc R U . . .
C10 C 0.4827(4) 0.44692(19) 0.51116(14) 0.0145(7) Uani 1 1 d . . . . .
C11 C 0.3923(3) 0.51702(19) 0.51516(14) 0.0144(7) Uani 1 1 d . . . . .
H11 H 0.294869 0.518695 0.494066 0.017 Uiso 1 1 calc R U . . .
C12 C 0.4352(4) 0.36825(18) 0.47519(14) 0.0180(7) Uani 1 1 d . . . . .
C15 C 0.5546(5) 0.3516(2) 0.42472(15) 0.0286(8) Uani 1 1 d . . . . .
H15A H 0.527179 0.299602 0.403822 0.043 Uiso 1 1 calc R U . . .
H15B H 0.660279 0.346562 0.442215 0.043 Uiso 1 1 calc R U . . .
H15C H 0.552929 0.398068 0.395813 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4299(5) 0.29286(19) 0.51802(15) 0.0292(8) Uani 1 1 d . . . . .
H14A H 0.347151 0.301370 0.548325 0.044 Uiso 1 1 calc R U . . .
H14B H 0.531876 0.286935 0.538353 0.044 Uiso 1 1 calc R U . . .
H14C H 0.407296 0.242119 0.494750 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2728(4) 0.3784(2) 0.44636(17) 0.0249(8) Uani 1 1 d . . . . .
H13A H 0.274349 0.426053 0.418462 0.037 Uiso 1 1 calc R U . . .
H13B H 0.194234 0.388326 0.478053 0.037 Uiso 1 1 calc R U . . .
H13C H 0.245630 0.327500 0.424061 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8378(3) 0.50991(19) 0.61283(16) 0.0175(7) Uani 1 1 d . . . . .
C19 C 0.9463(4) 0.5828(2) 0.59548(14) 0.0239(8) Uani 1 1 d . . . . .
H19A H 0.969068 0.580471 0.552032 0.036 Uiso 1 1 calc R U . . .
H19B H 1.045006 0.578724 0.618303 0.036 Uiso 1 1 calc R U . . .
H19C H 0.894225 0.635888 0.605022 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9276(4) 0.42861(19) 0.59913(14) 0.0226(7) Uani 1 1 d . . . . .
H17A H 0.864947 0.380652 0.612637 0.034 Uiso 1 1 calc R U . . .
H17B H 1.028661 0.429029 0.620531 0.034 Uiso 1 1 calc R U . . .
H17C H 0.946307 0.424336 0.555477 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8054(4) 0.5147(2) 0.68089(15) 0.0216(8) Uani 1 1 d . . . . .
H18A H 0.759679 0.569236 0.690726 0.032 Uiso 1 1 calc R U . . .
H18B H 0.904294 0.507405 0.703140 0.032 Uiso 1 1 calc R U . . .
H18C H 0.731443 0.470367 0.692362 0.032 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 2.156(2) . ?
Sn1 N3 2.119(2) . ?
Sn1 N1 2.292(3) . ?
Sn1 N2 2.699(2) . ?
Si1 N3 1.730(3) . ?
Si1 C22 1.869(4) . ?
Si1 C21 1.872(4) . ?
Si1 C20 1.880(4) . ?
Si2 N3 1.735(3) . ?
Si2 C23 1.870(3) . ?
Si2 C25 1.868(4) . ?
Si2 C24 1.879(4) . ?
O1 C7 1.313(4) . ?
N1 C1 1.481(4) . ?
N1 C5 1.295(4) . ?
N2 C2 1.470(4) . ?
N2 C4 1.464(4) . ?
N2 C3 1.467(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.433(4) . ?
C6 C7 1.420(5) . ?
C6 C11 1.418(4) . ?
C7 C8 1.431(4) . ?
C8 C9 1.384(4) . ?
C8 C16 1.544(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C10 C11 1.362(4) . ?
C10 C12 1.542(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.531(5) . ?
C12 C14 1.534(4) . ?
C12 C13 1.527(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C19 1.536(4) . ?
C16 C17 1.538(4) . ?
C16 C18 1.531(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 79.72(9) . . ?
O1 Sn1 N2 147.96(8) . . ?
N3 Sn1 O1 89.33(10) . . ?
N3 Sn1 N1 106.05(10) . . ?
N3 Sn1 N2 88.00(9) . . ?
N1 Sn1 N2 70.41(9) . . ?
N3 Si1 C22 112.03(17) . . ?
N3 Si1 C21 112.99(16) . . ?
N3 Si1 C20 112.76(15) . . ?
C22 Si1 C21 108.99(19) . . ?
C22 Si1 C20 104.95(19) . . ?
C21 Si1 C20 104.56(19) . . ?
N3 Si2 C23 112.39(15) . . ?
N3 Si2 C25 114.34(14) . . ?
N3 Si2 C24 112.63(16) . . ?
C23 Si2 C24 104.25(16) . . ?
C25 Si2 C23 104.93(17) . . ?
C25 Si2 C24 107.50(19) . . ?
C7 O1 Sn1 131.2(2) . . ?
Si1 N3 Sn1 111.94(13) . . ?
Si1 N3 Si2 119.39(13) . . ?
Si2 N3 Sn1 126.57(14) . . ?
C1 N1 Sn1 119.2(2) . . ?
C5 N1 Sn1 122.8(2) . . ?
C5 N1 C1 116.7(3) . . ?
C2 N2 Sn1 101.65(18) . . ?
C4 N2 Sn1 116.4(2) . . ?
C4 N2 C2 112.5(3) . . ?
C4 N2 C3 109.6(3) . . ?
C3 N2 Sn1 107.3(2) . . ?
C3 N2 C2 109.0(3) . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 111.8(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 H5 115.5 . . ?
N1 C5 C6 128.9(3) . . ?
C6 C5 H5 115.5 . . ?
C7 C6 C5 124.2(3) . . ?
C11 C6 C5 115.5(3) . . ?
C11 C6 C7 120.2(3) . . ?
O1 C7 C6 121.5(3) . . ?
O1 C7 C8 120.2(3) . . ?
C6 C7 C8 118.3(3) . . ?
C7 C8 C16 120.4(3) . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C16 121.7(3) . . ?
C8 C9 H9 117.6 . . ?
C8 C9 C10 124.8(3) . . ?
C10 C9 H9 117.6 . . ?
C9 C10 C12 119.7(3) . . ?
C11 C10 C9 116.4(3) . . ?
C11 C10 C12 123.9(3) . . ?
C6 C11 H11 118.8 . . ?
C10 C11 C6 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C15 C12 C10 110.1(3) . . ?
C15 C12 C14 109.4(3) . . ?
C14 C12 C10 109.3(3) . . ?
C13 C12 C10 111.3(3) . . ?
C13 C12 C15 108.2(3) . . ?
C13 C12 C14 108.4(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C16 C8 111.2(3) . . ?
C19 C16 C17 107.2(3) . . ?
C17 C16 C8 111.6(3) . . ?
C18 C16 C8 109.4(3) . . ?
C18 C16 C19 108.4(3) . . ?
C18 C16 C17 108.9(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 C7 C6 -27.7(4) . . . . ?
Sn1 O1 C7 C8 153.6(2) . . . . ?
Sn1 N1 C1 C2 32.6(3) . . . . ?
Sn1 N1 C5 C6 18.0(4) . . . . ?
Sn1 N2 C2 C1 49.5(3) . . . . ?
O1 C7 C8 C9 178.3(3) . . . . ?
O1 C7 C8 C16 -0.6(4) . . . . ?
N1 C1 C2 N2 -58.3(4) . . . . ?
N1 C5 C6 C7 5.8(5) . . . . ?
N1 C5 C6 C11 -179.0(3) . . . . ?
C22 Si1 N3 Sn1 -84.89(18) . . . . ?
C22 Si1 N3 Si2 79.7(2) . . . . ?
C21 Si1 N3 Sn1 151.55(17) . . . . ?
C21 Si1 N3 Si2 -43.8(2) . . . . ?
C20 Si1 N3 Sn1 33.2(2) . . . . ?
C20 Si1 N3 Si2 -162.15(19) . . . . ?
C23 Si2 N3 Sn1 -125.20(18) . . . . ?
C23 Si2 N3 Si1 72.7(2) . . . . ?
C25 Si2 N3 Sn1 -5.7(2) . . . . ?
C25 Si2 N3 Si1 -167.85(19) . . . . ?
C24 Si2 N3 Sn1 117.4(2) . . . . ?
C24 Si2 N3 Si1 -44.7(2) . . . . ?
C1 N1 C5 C6 -175.0(3) . . . . ?
C4 N2 C2 C1 -75.7(3) . . . . ?
C3 N2 C2 C1 162.6(3) . . . . ?
C5 N1 C1 C2 -134.9(3) . . . . ?
C5 C6 C7 O1 -2.9(5) . . . . ?
C5 C6 C7 C8 175.8(3) . . . . ?
C5 C6 C11 C10 -175.8(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C8 C16 -179.3(3) . . . . ?
C7 C6 C11 C10 -0.3(5) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C7 C8 C16 C19 -56.9(4) . . . . ?
C7 C8 C16 C17 -176.6(3) . . . . ?
C7 C8 C16 C18 62.8(4) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C8 C9 C10 C12 -178.3(3) . . . . ?
C9 C8 C16 C19 124.2(3) . . . . ?
C9 C8 C16 C17 4.5(4) . . . . ?
C9 C8 C16 C18 -116.1(3) . . . . ?
C9 C10 C11 C6 -0.6(4) . . . . ?
C9 C10 C12 C15 -62.2(4) . . . . ?
C9 C10 C12 C14 58.0(4) . . . . ?
C9 C10 C12 C13 177.7(3) . . . . ?
C11 C6 C7 O1 -177.9(3) . . . . ?
C11 C6 C7 C8 0.8(4) . . . . ?
C11 C10 C12 C15 118.5(3) . . . . ?
C11 C10 C12 C14 -121.3(4) . . . . ?
C11 C10 C12 C13 -1.6(4) . . . . ?
C12 C10 C11 C6 178.7(3) . . . . ?
C16 C8 C9 C10 178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2102919'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-29
_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        4a
_chemical_formula_moiety         'C38 H66 N4 O2 Sn'
_chemical_formula_sum            'C38 H66 N4 O2 Sn'
_chemical_formula_weight         729.63
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2871(11)
_cell_length_b                   17.9609(11)
_cell_length_c                   14.0251(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.863(2)
_cell_angle_gamma                90
_cell_volume                     3983.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.9254.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            133290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7129
_reflns_number_total             7834
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+2.6396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0498
_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.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C24(H24A,H24B), C20(H20A,H20B),
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C30(H30), C28(H28)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.32380(2) 0.65650(2) 0.40294(2) 0.01212(4) Uani 1 1 d . . . . .
O1 O 0.23833(6) 0.74198(5) 0.40629(7) 0.0142(2) Uani 1 1 d . . . . .
O2 O 0.30988(6) 0.60441(5) 0.53051(7) 0.0135(2) Uani 1 1 d . . . . .
N1 N 0.41102(7) 0.72663(7) 0.53861(9) 0.0138(3) Uani 1 1 d . . . . .
H1 H 0.438050 0.689224 0.589257 0.017 Uiso 1 1 calc R U . . .
N2 N 0.58373(8) 0.68128(7) 0.61303(9) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.18603(8) 0.60403(7) 0.33788(9) 0.0126(2) Uani 1 1 d . . . . .
H3 H 0.152140 0.645088 0.299142 0.015 Uiso 1 1 calc R U . . .
N4 N 0.06682(8) 0.60384(7) 0.14840(9) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.48065(9) 0.76932(8) 0.51408(12) 0.0178(3) Uani 1 1 d . . . . .
H1A H 0.496875 0.811003 0.561007 0.021 Uiso 1 1 calc R U . . .
H1B H 0.461515 0.790560 0.447291 0.021 Uiso 1 1 calc R U . . .
C2 C 0.55672(9) 0.71924(9) 0.51849(11) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.542263 0.681629 0.465511 0.021 Uiso 1 1 calc R U . . .
H2B H 0.604160 0.749567 0.506915 0.021 Uiso 1 1 calc R U . . .
C4 C 0.60959(13) 0.73305(10) 0.69440(13) 0.0318(4) Uani 1 1 d . . . . .
H4A H 0.656309 0.763877 0.683967 0.048 Uiso 1 1 calc R U . . .
H4B H 0.628152 0.705138 0.755843 0.048 Uiso 1 1 calc R U . . .
H4C H 0.561733 0.765026 0.698244 0.048 Uiso 1 1 calc R U . . .
C3 C 0.65204(10) 0.62924(10) 0.61145(13) 0.0244(4) Uani 1 1 d . . . . .
H3A H 0.634063 0.594697 0.556305 0.037 Uiso 1 1 calc R U . . .
H3B H 0.666026 0.601172 0.673145 0.037 Uiso 1 1 calc R U . . .
H3C H 0.701961 0.656872 0.603831 0.037 Uiso 1 1 calc R U . . .
C5 C 0.35493(9) 0.77280(8) 0.58391(10) 0.0145(3) Uani 1 1 d . . . . .
H5A H 0.388558 0.795159 0.645473 0.017 Uiso 1 1 calc R U . . .
H5B H 0.310983 0.740749 0.600710 0.017 Uiso 1 1 calc R U . . .
C6 C 0.31322(9) 0.83357(8) 0.51582(10) 0.0125(3) Uani 1 1 d . . . . .
C7 C 0.25477(9) 0.81430(8) 0.42794(10) 0.0117(3) Uani 1 1 d . . . . .
C8 C 0.21228(9) 0.87142(8) 0.36596(10) 0.0113(3) Uani 1 1 d . . . . .
C9 C 0.23250(9) 0.94517(8) 0.39417(10) 0.0120(3) Uani 1 1 d . . . . .
H9 H 0.204367 0.983783 0.352619 0.014 Uiso 1 1 calc R U . . .
C10 C 0.29155(9) 0.96521(8) 0.47975(10) 0.0119(3) Uani 1 1 d . . . . .
C12 C 0.31297(9) 1.04640(8) 0.50894(10) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.26656(10) 1.10117(8) 0.43108(12) 0.0173(3) Uani 1 1 d . . . . .
H13A H 0.284386 1.152078 0.451166 0.026 Uiso 1 1 calc R U . . .
H13B H 0.205442 1.096472 0.424008 0.026 Uiso 1 1 calc R U . . .
H13C H 0.280079 1.090091 0.368145 0.026 Uiso 1 1 calc R U . . .
C15 C 0.40853(10) 1.05897(9) 0.52371(12) 0.0199(3) Uani 1 1 d . . . . .
H15A H 0.424520 1.050343 0.461556 0.030 Uiso 1 1 calc R U . . .
H15B H 0.439429 1.024316 0.573530 0.030 Uiso 1 1 calc R U . . .
H15C H 0.422575 1.110252 0.545448 0.030 Uiso 1 1 calc R U . . .
C14 C 0.28841(12) 1.06338(9) 0.60563(12) 0.0254(4) Uani 1 1 d . . . . .
H14A H 0.301484 1.115499 0.623792 0.038 Uiso 1 1 calc R U . . .
H14B H 0.320352 1.030829 0.657507 0.038 Uiso 1 1 calc R U . . .
H14C H 0.227716 1.054671 0.597388 0.038 Uiso 1 1 calc R U . . .
C11 C 0.33082(9) 0.90787(8) 0.54022(10) 0.0134(3) Uani 1 1 d . . . . .
H11 H 0.370663 0.919699 0.599683 0.016 Uiso 1 1 calc R U . . .
C16 C 0.14474(9) 0.85377(8) 0.27152(10) 0.0135(3) Uani 1 1 d . . . . .
C17 C 0.10679(10) 0.92462(9) 0.21746(11) 0.0190(3) Uani 1 1 d . . . . .
H17A H 0.151607 0.953577 0.199039 0.029 Uiso 1 1 calc R U . . .
H17B H 0.080615 0.954545 0.260600 0.029 Uiso 1 1 calc R U . . .
H17C H 0.063902 0.911010 0.158192 0.029 Uiso 1 1 calc R U . . .
C18 C 0.18376(10) 0.80933(9) 0.19968(11) 0.0175(3) Uani 1 1 d . . . . .
H18A H 0.139795 0.797580 0.140563 0.026 Uiso 1 1 calc R U . . .
H18B H 0.208212 0.763023 0.231092 0.026 Uiso 1 1 calc R U . . .
H18C H 0.228164 0.839069 0.181599 0.026 Uiso 1 1 calc R U . . .
C19 C 0.07200(9) 0.80937(9) 0.29725(11) 0.0184(3) Uani 1 1 d . . . . .
H19A H 0.043086 0.840652 0.336270 0.028 Uiso 1 1 calc R U . . .
H19B H 0.094908 0.765077 0.335224 0.028 Uiso 1 1 calc R U . . .
H19C H 0.031743 0.794138 0.236635 0.028 Uiso 1 1 calc R U . . .
C26 C 0.27097(9) 0.53983(8) 0.54021(10) 0.0115(3) Uani 1 1 d . . . . .
C25 C 0.18792(9) 0.52720(8) 0.48528(10) 0.0120(3) Uani 1 1 d . . . . .
C24 C 0.14346(9) 0.58762(8) 0.41816(10) 0.0135(3) Uani 1 1 d . . . . .
H24A H 0.084396 0.572160 0.389223 0.016 Uiso 1 1 calc R U . . .
H24B H 0.141853 0.633465 0.456865 0.016 Uiso 1 1 calc R U . . .
C20 C 0.18276(10) 0.54255(8) 0.26725(11) 0.0163(3) Uani 1 1 d . . . . .
H20A H 0.198282 0.495483 0.303869 0.020 Uiso 1 1 calc R U . . .
H20B H 0.224935 0.551843 0.228189 0.020 Uiso 1 1 calc R U . . .
C21 C 0.09569(10) 0.53390(9) 0.19789(11) 0.0176(3) Uani 1 1 d . . . . .
H21A H 0.098122 0.495259 0.148304 0.021 Uiso 1 1 calc R U . . .
H21B H 0.054802 0.517303 0.235573 0.021 Uiso 1 1 calc R U . . .
C23 C -0.02407(10) 0.60240(12) 0.10697(13) 0.0304(4) Uani 1 1 d . . . . .
H23A H -0.037652 0.563723 0.056337 0.046 Uiso 1 1 calc R U . . .
H23B H -0.042607 0.650932 0.077670 0.046 Uiso 1 1 calc R U . . .
H23C H -0.053167 0.591571 0.158988 0.046 Uiso 1 1 calc R U . . .
C22 C 0.11030(11) 0.62090(11) 0.07140(13) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.171349 0.623589 0.099905 0.042 Uiso 1 1 calc R U . . .
H22B H 0.090254 0.668839 0.041252 0.042 Uiso 1 1 calc R U . . .
H22C H 0.098498 0.581750 0.021302 0.042 Uiso 1 1 calc R U . . .
C30 C 0.14605(9) 0.46101(8) 0.49571(10) 0.0131(3) Uani 1 1 d . . . . .
H30 H 0.090407 0.453211 0.456710 0.016 Uiso 1 1 calc R U . . .
C29 C 0.18370(9) 0.40637(8) 0.56160(10) 0.0124(3) Uani 1 1 d . . . . .
C28 C 0.26603(9) 0.42083(8) 0.61726(10) 0.0122(3) Uani 1 1 d . . . . .
H28 H 0.292572 0.384288 0.663420 0.015 Uiso 1 1 calc R U . . .
C27 C 0.31109(9) 0.48530(8) 0.60900(10) 0.0112(3) Uani 1 1 d . . . . .
C35 C 0.40087(9) 0.49824(8) 0.67330(10) 0.0127(3) Uani 1 1 d . . . . .
C38 C 0.43263(9) 0.43161(9) 0.74032(11) 0.0174(3) Uani 1 1 d . . . . .
H38A H 0.433126 0.387036 0.700154 0.026 Uiso 1 1 calc R U . . .
H38B H 0.395040 0.423468 0.784422 0.026 Uiso 1 1 calc R U . . .
H38C H 0.490039 0.441726 0.779214 0.026 Uiso 1 1 calc R U . . .
C37 C 0.46443(9) 0.50890(8) 0.60921(11) 0.0163(3) Uani 1 1 d . . . . .
H37A H 0.520683 0.518747 0.651335 0.024 Uiso 1 1 calc R U . . .
H37B H 0.446806 0.551078 0.564689 0.024 Uiso 1 1 calc R U . . .
H37C H 0.466331 0.463653 0.570739 0.024 Uiso 1 1 calc R U . . .
C36 C 0.40125(10) 0.56703(9) 0.73885(11) 0.0173(3) Uani 1 1 d . . . . .
H36A H 0.364179 0.558060 0.783340 0.026 Uiso 1 1 calc R U . . .
H36B H 0.380858 0.610424 0.697596 0.026 Uiso 1 1 calc R U . . .
H36C H 0.458966 0.576416 0.777363 0.026 Uiso 1 1 calc R U . . .
C31 C 0.13916(10) 0.33373(8) 0.57734(11) 0.0158(3) Uani 1 1 d . . . . .
C33 C 0.19249(11) 0.26675(9) 0.56199(15) 0.0289(4) Uani 1 1 d . . . . .
H33A H 0.164294 0.220741 0.574142 0.043 Uiso 1 1 calc R U . . .
H33B H 0.248301 0.269796 0.607657 0.043 Uiso 1 1 calc R U . . .
H33C H 0.199064 0.266788 0.494340 0.043 Uiso 1 1 calc R U . . .
C32 C 0.05248(10) 0.32600(9) 0.50614(12) 0.0216(3) Uani 1 1 d . . . . .
H32A H 0.059193 0.325472 0.438551 0.032 Uiso 1 1 calc R U . . .
H32B H 0.016698 0.368142 0.514695 0.032 Uiso 1 1 calc R U . . .
H32C H 0.025946 0.279431 0.519514 0.032 Uiso 1 1 calc R U . . .
C34 C 0.12615(13) 0.33263(11) 0.68208(13) 0.0344(5) Uani 1 1 d . . . . .
H34A H 0.096264 0.286990 0.691951 0.052 Uiso 1 1 calc R U . . .
H34B H 0.092634 0.376031 0.691872 0.052 Uiso 1 1 calc R U . . .
H34C H 0.181246 0.334169 0.729355 0.052 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 2.0805(10) . ?
Sn1 O2 2.0789(10) . ?
Sn1 N1 2.4352(12) . ?
Sn1 N3 2.4030(12) . ?
O1 C7 1.3462(17) . ?
O2 C26 1.3442(17) . ?
N1 H1 1.0000 . ?
N1 C1 1.4763(19) . ?
N1 C5 1.4846(19) . ?
N2 C2 1.4619(19) . ?
N2 C4 1.454(2) . ?
N2 C3 1.457(2) . ?
N3 H3 1.0000 . ?
N3 C24 1.4864(18) . ?
N3 C20 1.4758(18) . ?
N4 C21 1.458(2) . ?
N4 C23 1.455(2) . ?
N4 C22 1.459(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5013(19) . ?
C6 C7 1.408(2) . ?
C6 C11 1.390(2) . ?
C7 C8 1.414(2) . ?
C8 C9 1.399(2) . ?
C8 C16 1.5385(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C10 C12 1.5321(19) . ?
C10 C11 1.389(2) . ?
C12 C13 1.528(2) . ?
C12 C15 1.537(2) . ?
C12 C14 1.534(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C16 C17 1.534(2) . ?
C16 C18 1.537(2) . ?
C16 C19 1.541(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 C25 1.405(2) . ?
C26 C27 1.419(2) . ?
C25 C24 1.5039(19) . ?
C25 C30 1.395(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(2) . ?
C29 C28 1.405(2) . ?
C29 C31 1.5341(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(2) . ?
C27 C35 1.5405(19) . ?
C35 C38 1.533(2) . ?
C35 C37 1.537(2) . ?
C35 C36 1.539(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 C33 1.529(2) . ?
C31 C32 1.528(2) . ?
C31 C34 1.534(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 82.46(4) . . ?
O1 Sn1 N3 74.28(4) . . ?
O2 Sn1 O1 95.80(4) . . ?
O2 Sn1 N1 73.97(4) . . ?
O2 Sn1 N3 82.29(4) . . ?
N3 Sn1 N1 144.73(4) . . ?
C7 O1 Sn1 128.25(9) . . ?
C26 O2 Sn1 128.81(9) . . ?
Sn1 N1 H1 106.4 . . ?
C1 N1 Sn1 115.05(9) . . ?
C1 N1 H1 106.4 . . ?
C1 N1 C5 113.30(11) . . ?
C5 N1 Sn1 108.65(8) . . ?
C5 N1 H1 106.4 . . ?
C4 N2 C2 112.41(13) . . ?
C4 N2 C3 110.09(13) . . ?
C3 N2 C2 110.50(13) . . ?
Sn1 N3 H3 105.1 . . ?
C24 N3 Sn1 110.65(8) . . ?
C24 N3 H3 105.1 . . ?
C20 N3 Sn1 115.38(9) . . ?
C20 N3 H3 105.1 . . ?
C20 N3 C24 114.32(11) . . ?
C21 N4 C22 112.04(13) . . ?
C23 N4 C21 110.86(13) . . ?
C23 N4 C22 109.63(13) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.32(12) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 112.22(13) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.40(12) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C7 C6 C5 119.08(13) . . ?
C11 C6 C5 120.40(13) . . ?
C11 C6 C7 120.50(13) . . ?
O1 C7 C6 119.39(13) . . ?
O1 C7 C8 121.33(13) . . ?
C6 C7 C8 119.24(13) . . ?
C7 C8 C16 121.57(13) . . ?
C9 C8 C7 117.77(13) . . ?
C9 C8 C16 120.65(12) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.72(13) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C12 122.82(13) . . ?
C11 C10 C9 117.14(13) . . ?
C11 C10 C12 120.04(12) . . ?
C10 C12 C15 109.52(12) . . ?
C10 C12 C14 109.55(12) . . ?
C13 C12 C10 112.32(12) . . ?
C13 C12 C15 108.26(12) . . ?
C13 C12 C14 108.34(13) . . ?
C14 C12 C15 108.78(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.59(13) . . ?
C10 C11 H11 119.2 . . ?
C8 C16 C19 109.65(12) . . ?
C17 C16 C8 112.02(12) . . ?
C17 C16 C18 106.72(12) . . ?
C17 C16 C19 107.69(12) . . ?
C18 C16 C8 110.41(12) . . ?
C18 C16 C19 110.28(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C26 C25 119.93(12) . . ?
O2 C26 C27 120.85(12) . . ?
C25 C26 C27 119.15(13) . . ?
C26 C25 C24 118.85(13) . . ?
C30 C25 C26 120.68(13) . . ?
C30 C25 C24 120.42(13) . . ?
N3 C24 C25 112.03(12) . . ?
N3 C24 H24A 109.2 . . ?
N3 C24 H24B 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N3 C20 H20A 109.1 . . ?
N3 C20 H20B 109.1 . . ?
N3 C20 C21 112.54(12) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N4 C21 C20 111.15(12) . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.59(13) . . ?
C29 C30 H30 119.2 . . ?
C30 C29 C28 116.78(13) . . ?
C30 C29 C31 123.31(13) . . ?
C28 C29 C31 119.90(13) . . ?
C29 C28 H28 118.0 . . ?
C27 C28 C29 124.07(13) . . ?
C27 C28 H28 118.0 . . ?
C26 C27 C35 120.77(12) . . ?
C28 C27 C26 117.71(13) . . ?
C28 C27 C35 121.52(12) . . ?
C38 C35 C27 112.00(12) . . ?
C38 C35 C37 106.26(12) . . ?
C38 C35 C36 107.93(12) . . ?
C37 C35 C27 110.75(12) . . ?
C37 C35 C36 110.03(12) . . ?
C36 C35 C27 109.77(12) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C31 C29 110.17(13) . . ?
C33 C31 C34 109.77(15) . . ?
C32 C31 C29 112.21(12) . . ?
C32 C31 C33 107.68(13) . . ?
C32 C31 C34 107.86(14) . . ?
C34 C31 C29 109.11(12) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 C7 C6 -52.31(17) . . . . ?
Sn1 O1 C7 C8 130.01(12) . . . . ?
Sn1 O2 C26 C25 -51.25(17) . . . . ?
Sn1 O2 C26 C27 131.89(11) . . . . ?
Sn1 N1 C1 C2 -82.96(13) . . . . ?
Sn1 N1 C5 C6 -68.17(12) . . . . ?
Sn1 N3 C24 C25 -66.01(12) . . . . ?
Sn1 N3 C20 C21 -155.60(10) . . . . ?
O1 C7 C8 C9 179.45(13) . . . . ?
O1 C7 C8 C16 0.6(2) . . . . ?
O2 C26 C25 C24 -1.5(2) . . . . ?
O2 C26 C25 C30 -178.88(12) . . . . ?
O2 C26 C27 C28 178.00(12) . . . . ?
O2 C26 C27 C35 -0.9(2) . . . . ?
N1 C1 C2 N2 -54.52(16) . . . . ?
N1 C5 C6 C7 65.84(17) . . . . ?
N1 C5 C6 C11 -115.44(15) . . . . ?
N3 C20 C21 N4 53.87(17) . . . . ?
C1 N1 C5 C6 61.02(15) . . . . ?
C4 N2 C2 C1 -61.33(17) . . . . ?
C3 N2 C2 C1 175.24(13) . . . . ?
C5 N1 C1 C2 151.20(12) . . . . ?
C5 C6 C7 O1 -0.8(2) . . . . ?
C5 C6 C7 C8 176.94(13) . . . . ?
C5 C6 C11 C10 -178.38(13) . . . . ?
C6 C7 C8 C9 1.8(2) . . . . ?
C6 C7 C8 C16 -177.09(13) . . . . ?
C7 C6 C11 C10 0.3(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C16 C17 179.18(13) . . . . ?
C7 C8 C16 C18 -62.02(17) . . . . ?
C7 C8 C16 C19 59.68(17) . . . . ?
C8 C9 C10 C12 179.72(13) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C9 C8 C16 C17 0.37(19) . . . . ?
C9 C8 C16 C18 119.17(14) . . . . ?
C9 C8 C16 C19 -119.13(14) . . . . ?
C9 C10 C12 C13 -3.47(19) . . . . ?
C9 C10 C12 C15 -123.79(14) . . . . ?
C9 C10 C12 C14 116.98(15) . . . . ?
C9 C10 C11 C6 1.1(2) . . . . ?
C12 C10 C11 C6 -179.69(13) . . . . ?
C11 C6 C7 O1 -179.51(13) . . . . ?
C11 C6 C7 C8 -1.8(2) . . . . ?
C11 C10 C12 C13 177.36(13) . . . . ?
C11 C10 C12 C15 57.03(17) . . . . ?
C11 C10 C12 C14 -62.20(18) . . . . ?
C16 C8 C9 C10 178.52(13) . . . . ?
C26 C25 C24 N3 63.67(17) . . . . ?
C26 C25 C30 C29 1.4(2) . . . . ?
C26 C27 C35 C38 -178.60(13) . . . . ?
C26 C27 C35 C37 -60.17(17) . . . . ?
C26 C27 C35 C36 61.53(17) . . . . ?
C25 C26 C27 C28 1.1(2) . . . . ?
C25 C26 C27 C35 -177.79(13) . . . . ?
C25 C30 C29 C28 -0.1(2) . . . . ?
C25 C30 C29 C31 178.36(13) . . . . ?
C24 N3 C20 C21 74.41(15) . . . . ?
C24 C25 C30 C29 -175.92(13) . . . . ?
C20 N3 C24 C25 66.28(15) . . . . ?
C23 N4 C21 C20 -162.39(13) . . . . ?
C22 N4 C21 C20 74.78(16) . . . . ?
C30 C25 C24 N3 -118.93(14) . . . . ?
C30 C29 C28 C27 -0.8(2) . . . . ?
C30 C29 C31 C33 124.94(16) . . . . ?
C30 C29 C31 C32 5.0(2) . . . . ?
C30 C29 C31 C34 -114.49(17) . . . . ?
C29 C28 C27 C26 0.3(2) . . . . ?
C29 C28 C27 C35 179.16(13) . . . . ?
C28 C29 C31 C33 -56.68(18) . . . . ?
C28 C29 C31 C32 -176.64(13) . . . . ?
C28 C29 C31 C34 63.89(18) . . . . ?
C28 C27 C35 C38 2.53(19) . . . . ?
C28 C27 C35 C37 120.96(14) . . . . ?
C28 C27 C35 C36 -117.35(15) . . . . ?
C27 C26 C25 C24 175.43(12) . . . . ?
C27 C26 C25 C30 -2.0(2) . . . . ?
C31 C29 C28 C27 -179.28(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 2102916'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_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        3a
_chemical_formula_moiety         'C19 H32 N2 O Sn'
_chemical_formula_sum            'C19 H32 N2 O Sn'
_chemical_formula_weight         423.15
_chemical_melting_point          ?
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                   9.0629(9)
_cell_length_b                   9.0640(9)
_cell_length_c                   13.2606(13)
_cell_angle_alpha                71.073(3)
_cell_angle_beta                 75.736(3)
_cell_angle_gamma                80.550(3)
_cell_volume                     994.42(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.8628.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.914
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.402
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3661
_reflns_number_total             3756
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0152
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+0.7256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0398
_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:
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C), C4(H4A,H4B,
 H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67405(2) 0.52839(2) 1.03098(2) 0.00945(4) Uani 1 1 d . . . . .
O1 O 0.62627(14) 0.73927(13) 1.07400(9) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.57552(15) 0.50926(16) 0.89228(11) 0.0110(3) Uani 1 1 d . . . . .
N2 N 0.78511(17) 0.73967(17) 0.85649(12) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.65936(19) 0.36153(19) 0.87214(13) 0.0120(3) Uani 1 1 d . . . . .
H5A H 0.649448 0.278194 0.940648 0.014 Uiso 1 1 calc R U . . .
H5B H 0.767122 0.376525 0.844782 0.014 Uiso 1 1 calc R U . . .
C6 C 0.60151(19) 0.31266(18) 0.79232(13) 0.0116(3) Uani 1 1 d . . . . .
C11 C 0.68956(19) 0.31723(19) 0.68949(13) 0.0131(3) Uani 1 1 d . . . . .
H11 H 0.786346 0.352604 0.669290 0.016 Uiso 1 1 calc R U . . .
C10 C 0.63591(19) 0.27007(19) 0.61643(13) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.7329(2) 0.2686(2) 0.50368(14) 0.0183(4) Uani 1 1 d . . . . .
C15 C 0.6372(2) 0.3294(3) 0.41581(15) 0.0310(5) Uani 1 1 d . . . . .
H15A H 0.701543 0.330945 0.346168 0.047 Uiso 1 1 calc R U . . .
H15B H 0.592239 0.433457 0.414119 0.047 Uiso 1 1 calc R U . . .
H15C H 0.557898 0.261795 0.431971 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7968(3) 0.0997(3) 0.50861(17) 0.0349(5) Uani 1 1 d . . . . .
H14A H 0.713866 0.035160 0.529331 0.052 Uiso 1 1 calc R U . . .
H14B H 0.860836 0.061372 0.561290 0.052 Uiso 1 1 calc R U . . .
H14C H 0.855791 0.096843 0.438288 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8672(3) 0.3676(3) 0.47042(18) 0.0462(7) Uani 1 1 d . . . . .
H13A H 0.924721 0.364523 0.399778 0.069 Uiso 1 1 calc R U . . .
H13B H 0.931881 0.326850 0.522604 0.069 Uiso 1 1 calc R U . . .
H13C H 0.829745 0.473887 0.467919 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5097(2) 0.78337(19) 1.34839(14) 0.0148(3) Uani 1 1 d . . . . .
H9 H 0.546233 0.817978 1.395641 0.018 Uiso 1 1 calc R U . . .
C8 C 0.60367(19) 0.78817(19) 1.24691(14) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.7621(2) 0.8500(2) 1.21324(15) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.8038(2) 0.8915(3) 1.30568(17) 0.0271(4) Uani 1 1 d . . . . .
H19A H 0.804237 0.799876 1.367571 0.041 Uiso 1 1 calc R U . . .
H19B H 0.729867 0.971319 1.325790 0.041 Uiso 1 1 calc R U . . .
H19C H 0.903383 0.929186 1.281419 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7634(2) 0.9991(2) 1.11609(16) 0.0242(4) Uani 1 1 d . . . . .
H18A H 0.728695 0.978846 1.059452 0.036 Uiso 1 1 calc R U . . .
H18B H 0.865562 1.030225 1.089045 0.036 Uiso 1 1 calc R U . . .
H18C H 0.696910 1.081403 1.138981 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8871(2) 0.7260(2) 1.18239(19) 0.0285(5) Uani 1 1 d . . . . .
H17A H 0.868765 0.701899 1.121411 0.043 Uiso 1 1 calc R U . . .
H17B H 0.885323 0.632698 1.243254 0.043 Uiso 1 1 calc R U . . .
H17C H 0.985284 0.765856 1.163258 0.043 Uiso 1 1 calc R U . . .
C7 C 0.54614(19) 0.73746(18) 1.17460(13) 0.0114(3) Uani 1 1 d . . . . .
C1 C 0.5998(2) 0.6421(2) 0.79189(14) 0.0153(3) Uani 1 1 d . . . . .
H1A H 0.525049 0.729198 0.800659 0.018 Uiso 1 1 calc R U . . .
H1B H 0.584875 0.611775 0.731609 0.018 Uiso 1 1 calc R U . . .
C2 C 0.7592(2) 0.6935(2) 0.76597(13) 0.0152(3) Uani 1 1 d . . . . .
H2A H 0.834145 0.608234 0.753474 0.018 Uiso 1 1 calc R U . . .
H2B H 0.771810 0.781242 0.699966 0.018 Uiso 1 1 calc R U . . .
C3 C 0.9504(2) 0.7245(3) 0.85433(17) 0.0371(6) Uani 1 1 d . . . . .
H3A H 0.990809 0.617481 0.862172 0.056 Uiso 1 1 calc R U . . .
H3B H 0.966499 0.755584 0.913156 0.056 Uiso 1 1 calc R U . . .
H3C H 1.001550 0.790391 0.786247 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7214(3) 0.9022(2) 0.84689(16) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.612794 0.909797 0.852976 0.053 Uiso 1 1 calc R U . . .
H4B H 0.767108 0.969374 0.777439 0.053 Uiso 1 1 calc R U . . .
H4C H 0.742497 0.933786 0.903981 0.053 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 2.1167(11) . ?
Sn1 N1 2.2720(14) 2_667 ?
Sn1 N1 2.2973(13) . ?
Sn1 N2 2.5777(14) . ?
O1 C7 1.349(2) . ?
N1 C5 1.497(2) . ?
N1 C1 1.474(2) . ?
N2 C2 1.473(2) . ?
N2 C3 1.476(3) . ?
N2 C4 1.468(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.498(2) . ?
C6 C11 1.391(2) . ?
C6 C7 1.404(2) 2_667 ?
C11 H11 0.9300 . ?
C11 C10 1.388(2) . ?
C10 C12 1.539(2) . ?
C10 C9 1.397(2) 2_667 ?
C12 C15 1.529(3) . ?
C12 C14 1.532(3) . ?
C12 C13 1.523(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.396(2) . ?
C8 C16 1.536(2) . ?
C8 C7 1.419(2) . ?
C16 C19 1.537(2) . ?
C16 C18 1.534(3) . ?
C16 C17 1.539(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 N1 85.67(5) . 2_667 ?
O1 Sn1 N1 119.08(5) . . ?
O1 Sn1 N2 75.22(5) . . ?
N1 Sn1 N1 75.92(5) 2_667 . ?
N1 Sn1 N2 128.20(5) 2_667 . ?
N1 Sn1 N2 72.75(5) . . ?
C7 O1 Sn1 119.29(9) . . ?
Sn1 N1 Sn1 104.08(5) 2_667 . ?
C5 N1 Sn1 102.57(9) . . ?
C5 N1 Sn1 109.80(9) . 2_667 ?
C1 N1 Sn1 114.60(10) . . ?
C1 N1 Sn1 114.35(10) . 2_667 ?
C1 N1 C5 110.63(13) . . ?
C2 N2 Sn1 105.29(9) . . ?
C2 N2 C3 109.94(15) . . ?
C3 N2 Sn1 104.97(11) . . ?
C4 N2 Sn1 116.85(12) . . ?
C4 N2 C2 109.56(14) . . ?
C4 N2 C3 109.98(17) . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
N1 C5 C6 112.88(13) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C11 C6 C5 121.67(15) . . ?
C11 C6 C7 121.17(15) . 2_667 ?
C7 C6 C5 117.16(14) 2_667 . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.36(15) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 C12 122.46(15) . . ?
C11 C10 C9 116.80(15) . 2_667 ?
C9 C10 C12 120.69(15) 2_667 . ?
C15 C12 C10 111.42(15) . . ?
C15 C12 C14 108.44(16) . . ?
C14 C12 C10 108.60(15) . . ?
C13 C12 C10 111.72(15) . . ?
C13 C12 C15 108.49(18) . . ?
C13 C12 C14 108.06(19) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C9 H9 117.9 2_667 . ?
C8 C9 C10 124.21(15) . 2_667 ?
C8 C9 H9 117.9 . . ?
C9 C8 C16 121.38(15) . . ?
C9 C8 C7 117.58(15) . . ?
C7 C8 C16 121.03(15) . . ?
C8 C16 C19 112.15(15) . . ?
C8 C16 C17 110.75(14) . . ?
C19 C16 C17 106.92(16) . . ?
C18 C16 C8 109.41(15) . . ?
C18 C16 C19 107.74(15) . . ?
C18 C16 C17 109.79(16) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C7 C6 118.56(14) . 2_667 ?
O1 C7 C8 122.57(15) . . ?
C6 C7 C8 118.86(15) 2_667 . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.29(13) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 110.49(14) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 C7 C6 -59.13(18) . . . 2_667 ?
Sn1 O1 C7 C8 122.62(14) . . . . ?
Sn1 N1 C5 C6 63.17(14) 2_667 . . . ?
Sn1 N1 C5 C6 173.36(11) . . . . ?
Sn1 N1 C1 C2 41.39(16) . . . . ?
Sn1 N1 C1 C2 161.45(11) 2_667 . . . ?
Sn1 N2 C2 C1 43.46(15) . . . . ?
N1 C5 C6 C11 111.58(17) . . . . ?
N1 C5 C6 C7 -68.11(19) . . . 2_667 ?
N1 C1 C2 N2 -58.84(18) . . . . ?
C5 N1 C1 C2 -73.96(16) . . . . ?
C5 C6 C11 C10 179.25(15) . . . . ?
C6 C11 C10 C12 -177.89(15) . . . . ?
C6 C11 C10 C9 -0.6(2) . . . 2_667 ?
C11 C10 C12 C15 -138.64(18) . . . . ?
C11 C10 C12 C14 102.0(2) . . . . ?
C11 C10 C12 C13 -17.1(3) . . . . ?
C10 C9 C8 C16 179.40(16) 2_667 . . . ?
C10 C9 C8 C7 1.0(3) 2_667 . . . ?
C9 C10 C12 C15 44.2(2) 2_667 . . . ?
C9 C10 C12 C14 -75.2(2) 2_667 . . . ?
C9 C10 C12 C13 165.70(19) 2_667 . . . ?
C9 C8 C16 C19 4.1(2) . . . . ?
C9 C8 C16 C18 -115.39(18) . . . . ?
C9 C8 C16 C17 123.46(18) . . . . ?
C9 C8 C7 O1 179.01(15) . . . . ?
C9 C8 C7 C6 0.8(2) . . . 2_667 ?
C16 C8 C7 O1 0.6(2) . . . . ?
C16 C8 C7 C6 -177.68(15) . . . 2_667 ?
C7 C6 C11 C10 -1.1(2) 2_667 . . . ?
C7 C8 C16 C19 -177.51(16) . . . . ?
C7 C8 C16 C18 63.0(2) . . . . ?
C7 C8 C16 C17 -58.2(2) . . . . ?
C1 N1 C5 C6 -63.97(17) . . . . ?
C3 N2 C2 C1 156.05(16) . . . . ?
C4 N2 C2 C1 -82.98(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p21_c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2102915'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_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        2b'
_chemical_formula_moiety         'C42 H54 N4 O2 Sn'
_chemical_formula_sum            'C42 H54 N4 O2 Sn'
_chemical_formula_weight         765.58
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1970(12)
_cell_length_b                   15.6665(10)
_cell_length_c                   19.2301(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.923(3)
_cell_angle_gamma                90
_cell_volume                     4575.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9052.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.286
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7987
_reflns_number_total             9007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00104(10)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.060
_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)+(0.0232P)²+2.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0560
_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.a Ternary CH refined with riding coordinates:
 N3(H3), C1(H1), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C7(H7), C34(H34), C32(H32), C27(H27), C26(H26), C25(H25),
 C24(H24), C6(H6), C5(H5), C4(H4), C3(H3A)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C17(H17A,H17B,H17C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67867(2) 0.54969(2) 0.72848(2) 0.01393(4) Uani 1 1 d . . . . .
O1 O 0.77858(7) 0.60219(7) 0.66242(5) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.70323(7) 0.42815(7) 0.69236(6) 0.0172(2) Uani 1 1 d . . . . .
N1 N 0.59929(8) 0.56152(8) 0.62561(7) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.53646(9) 0.47954(8) 0.74416(6) 0.0142(3) Uani 1 1 d . . . . .
H3 H 0.494622 0.525309 0.757951 0.017 Uiso 1 1 calc R U . . .
N2 N 0.44210(9) 0.62754(8) 0.70576(7) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.78987(10) 0.61201(9) 0.59561(8) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.87327(10) 0.63654(10) 0.56966(8) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.88031(10) 0.64603(11) 0.49852(8) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.935807 0.662829 0.481777 0.024 Uiso 1 1 calc R U . . .
C12 C 0.81095(11) 0.63253(11) 0.44901(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.39299(10) 0.46176(9) 0.83730(8) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.73152(10) 0.60882(10) 0.47485(8) 0.0176(3) Uani 1 1 d . . . . .
H13 H 0.683321 0.598642 0.443194 0.021 Uiso 1 1 calc R U . . .
C8 C 0.71889(10) 0.59904(9) 0.54669(8) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.63179(10) 0.57463(9) 0.56505(8) 0.0137(3) Uani 1 1 d . . . . .
H7 H 0.591456 0.566817 0.526765 0.016 Uiso 1 1 calc R U . . .
C1 C 0.50814(10) 0.52797(9) 0.62486(8) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.494059 0.506514 0.576795 0.016 Uiso 1 1 calc R U . . .
C28 C 0.50631(10) 0.45042(9) 0.67456(8) 0.0134(3) Uani 1 1 d . . . . .
H28 H 0.444040 0.430400 0.677285 0.016 Uiso 1 1 calc R U . . .
C29 C 0.56161(10) 0.37724(9) 0.64710(8) 0.0139(3) Uani 1 1 d . . . . .
C34 C 0.51528(10) 0.31335(10) 0.61118(8) 0.0142(3) Uani 1 1 d . . . . .
H34 H 0.452851 0.316710 0.608206 0.017 Uiso 1 1 calc R U . . .
C33 C 0.55608(10) 0.24514(10) 0.57959(8) 0.0144(3) Uani 1 1 d . . . . .
C35 C 0.50109(10) 0.17446(9) 0.54397(8) 0.0160(3) Uani 1 1 d . . . . .
C37 C 0.43024(12) 0.21313(11) 0.49502(9) 0.0263(4) Uani 1 1 d . . . . .
H37A H 0.390516 0.248584 0.521872 0.039 Uiso 1 1 calc R U . . .
H37B H 0.396597 0.167218 0.471949 0.039 Uiso 1 1 calc R U . . .
H37C H 0.458249 0.248341 0.459922 0.039 Uiso 1 1 calc R U . . .
C36 C 0.45580(11) 0.12215(10) 0.60028(9) 0.0213(4) Uani 1 1 d . . . . .
H36A H 0.500595 0.095637 0.631106 0.032 Uiso 1 1 calc R U . . .
H36B H 0.419262 0.077632 0.578118 0.032 Uiso 1 1 calc R U . . .
H36C H 0.418689 0.159870 0.627466 0.032 Uiso 1 1 calc R U . . .
C38 C 0.55744(12) 0.11450(11) 0.50126(9) 0.0240(4) Uani 1 1 d . . . . .
H38A H 0.589332 0.147695 0.467019 0.036 Uiso 1 1 calc R U . . .
H38B H 0.519429 0.072683 0.477115 0.036 Uiso 1 1 calc R U . . .
H38C H 0.599684 0.084671 0.532274 0.036 Uiso 1 1 calc R U . . .
C32 C 0.64803(10) 0.24369(10) 0.58428(8) 0.0154(3) Uani 1 1 d . . . . .
H32 H 0.677742 0.198316 0.562185 0.019 Uiso 1 1 calc R U . . .
C31 C 0.69859(10) 0.30522(10) 0.61964(8) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.79989(10) 0.30189(10) 0.61948(8) 0.0182(3) Uani 1 1 d . . . . .
C42 C 0.83374(11) 0.22609(11) 0.57726(10) 0.0257(4) Uani 1 1 d . . . . .
H42A H 0.813228 0.172601 0.597588 0.039 Uiso 1 1 calc R U . . .
H42B H 0.898253 0.226797 0.578249 0.039 Uiso 1 1 calc R U . . .
H42C H 0.811326 0.230536 0.529013 0.039 Uiso 1 1 calc R U . . .
C41 C 0.83385(11) 0.38400(11) 0.58545(9) 0.0217(4) Uani 1 1 d . . . . .
H41A H 0.806104 0.390444 0.539003 0.033 Uiso 1 1 calc R U . . .
H41B H 0.897872 0.380463 0.581512 0.033 Uiso 1 1 calc R U . . .
H41C H 0.819176 0.433329 0.614172 0.033 Uiso 1 1 calc R U . . .
C40 C 0.83953(11) 0.29273(12) 0.69378(9) 0.0242(4) Uani 1 1 d . . . . .
H40A H 0.819903 0.340390 0.722397 0.036 Uiso 1 1 calc R U . . .
H40B H 0.903929 0.293189 0.692338 0.036 Uiso 1 1 calc R U . . .
H40C H 0.820012 0.238771 0.713926 0.036 Uiso 1 1 calc R U . . .
C30 C 0.65466(10) 0.37268(10) 0.65410(8) 0.0141(3) Uani 1 1 d . . . . .
C22 C 0.53222(11) 0.41250(10) 0.79784(8) 0.0175(3) Uani 1 1 d . . . . .
H22A H 0.566246 0.431052 0.839969 0.021 Uiso 1 1 calc R U . . .
H22B H 0.559661 0.359678 0.780428 0.021 Uiso 1 1 calc R U . . .
C23 C 0.43851(11) 0.39368(10) 0.81686(8) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.31034(12) 0.44916(13) 0.85628(10) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.277367 0.497217 0.870554 0.037 Uiso 1 1 calc R U . . .
C26 C 0.27003(12) 0.37010(13) 0.85631(9) 0.0305(4) Uani 1 1 d . . . . .
H26 H 0.211460 0.363943 0.871353 0.037 Uiso 1 1 calc R U . . .
C25 C 0.31642(12) 0.30077(12) 0.83417(9) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.290190 0.245721 0.832801 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40243(12) 0.31232(11) 0.81375(8) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.435942 0.265396 0.797956 0.027 Uiso 1 1 calc R U . . .
C2 C 0.44147(10) 0.59700(9) 0.64054(8) 0.0145(3) Uani 1 1 d . . . . .
C6 C 0.38248(12) 0.68685(11) 0.72078(9) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.381740 0.707955 0.767072 0.030 Uiso 1 1 calc R U . . .
C5 C 0.32171(12) 0.71916(11) 0.67237(10) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.280491 0.761497 0.685102 0.032 Uiso 1 1 calc R U . . .
C4 C 0.32253(12) 0.68835(12) 0.60523(10) 0.0304(4) Uani 1 1 d . . . . .
H4 H 0.282074 0.709551 0.570673 0.036 Uiso 1 1 calc R U . . .
C3 C 0.38320(11) 0.62599(11) 0.58883(9) 0.0236(4) Uani 1 1 d . . . . .
H3A H 0.384782 0.603571 0.542987 0.028 Uiso 1 1 calc R U . . .
C14 C 0.82022(11) 0.64470(12) 0.37043(9) 0.0256(4) Uani 1 1 d . . . . .
C17 C 0.91473(12) 0.66598(14) 0.35140(10) 0.0333(5) Uani 1 1 d . . . . .
H17A H 0.932011 0.720775 0.372314 0.050 Uiso 1 1 calc R U . . .
H17B H 0.918221 0.669715 0.300699 0.050 Uiso 1 1 calc R U . . .
H17C H 0.954471 0.621088 0.369013 0.050 Uiso 1 1 calc R U . . .
C15 C 0.79278(13) 0.56272(14) 0.33185(10) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.829533 0.515170 0.348753 0.051 Uiso 1 1 calc R U . . .
H15B H 0.800408 0.570349 0.281832 0.051 Uiso 1 1 calc R U . . .
H15C H 0.730854 0.550261 0.340319 0.051 Uiso 1 1 calc R U . . .
C16 C 0.76026(12) 0.71858(14) 0.34589(10) 0.0332(5) Uani 1 1 d . . . . .
H16A H 0.698645 0.703308 0.352853 0.050 Uiso 1 1 calc R U . . .
H16B H 0.768778 0.729497 0.296385 0.050 Uiso 1 1 calc R U . . .
H16C H 0.775142 0.770032 0.372776 0.050 Uiso 1 1 calc R U . . .
C18 C 0.95294(10) 0.65087(11) 0.62014(8) 0.0203(3) Uani 1 1 d . . . . .
C21 C 0.93315(12) 0.72121(13) 0.67264(10) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.920475 0.774666 0.647793 0.049 Uiso 1 1 calc R U . . .
H21B H 0.984286 0.729199 0.704380 0.049 Uiso 1 1 calc R U . . .
H21C H 0.882013 0.704800 0.699338 0.049 Uiso 1 1 calc R U . . .
C19 C 0.97490(13) 0.56754(13) 0.65867(11) 0.0344(5) Uani 1 1 d . . . . .
H19A H 0.923732 0.549007 0.684441 0.052 Uiso 1 1 calc R U . . .
H19B H 1.024958 0.576905 0.691237 0.052 Uiso 1 1 calc R U . . .
H19C H 0.990055 0.523427 0.624985 0.052 Uiso 1 1 calc R U . . .
C20 C 1.03548(12) 0.67811(15) 0.58214(10) 0.0380(5) Uani 1 1 d . . . . .
H20A H 1.051567 0.633330 0.549326 0.057 Uiso 1 1 calc R U . . .
H20B H 1.084116 0.687131 0.616095 0.057 Uiso 1 1 calc R U . . .
H20C H 1.023502 0.731284 0.556698 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 2.1737(11) . ?
Sn1 O2 2.0653(11) . ?
Sn1 N1 2.2896(13) . ?
Sn1 N3 2.4522(13) . ?
O1 C9 1.3109(18) . ?
O2 C30 1.3434(18) . ?
N1 C7 1.296(2) . ?
N1 C1 1.4812(19) . ?
N3 H3 1.0000 . ?
N3 C28 1.4726(19) . ?
N3 C22 1.475(2) . ?
N2 C2 1.342(2) . ?
N2 C6 1.336(2) . ?
C9 C10 1.430(2) . ?
C9 C8 1.422(2) . ?
C10 C11 1.384(2) . ?
C10 C18 1.543(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(2) . ?
C12 C13 1.372(2) . ?
C12 C14 1.534(2) . ?
N4 C23 1.338(2) . ?
N4 C27 1.334(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.410(2) . ?
C8 C7 1.433(2) . ?
C7 H7 0.9500 . ?
C1 H1 1.0000 . ?
C1 C28 1.547(2) . ?
C1 C2 1.519(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(2) . ?
C29 C34 1.394(2) . ?
C29 C30 1.418(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(2) . ?
C33 C35 1.535(2) . ?
C33 C32 1.397(2) . ?
C35 C37 1.531(2) . ?
C35 C36 1.539(2) . ?
C35 C38 1.529(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.395(2) . ?
C31 C39 1.540(2) . ?
C31 C30 1.425(2) . ?
C39 C42 1.537(2) . ?
C39 C41 1.540(2) . ?
C39 C40 1.539(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(2) . ?
C23 C24 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C2 C3 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(2) . ?
C3 H3A 0.9500 . ?
C14 C17 1.531(2) . ?
C14 C15 1.534(3) . ?
C14 C16 1.537(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C21 1.531(2) . ?
C18 C19 1.532(3) . ?
C18 C20 1.533(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 79.78(4) . . ?
O1 Sn1 N3 151.31(4) . . ?
O2 Sn1 O1 90.84(4) . . ?
O2 Sn1 N1 83.10(4) . . ?
O2 Sn1 N3 78.35(4) . . ?
N1 Sn1 N3 72.64(4) . . ?
C9 O1 Sn1 137.23(10) . . ?
C30 O2 Sn1 132.72(10) . . ?
C7 N1 Sn1 125.69(10) . . ?
C7 N1 C1 115.58(12) . . ?
C1 N1 Sn1 116.43(9) . . ?
Sn1 N3 H3 106.4 . . ?
C28 N3 Sn1 106.00(9) . . ?
C28 N3 H3 106.4 . . ?
C28 N3 C22 113.32(12) . . ?
C22 N3 Sn1 117.67(9) . . ?
C22 N3 H3 106.4 . . ?
C6 N2 C2 117.80(14) . . ?
O1 C9 C10 121.34(14) . . ?
O1 C9 C8 120.69(14) . . ?
C8 C9 C10 117.97(14) . . ?
C9 C10 C18 120.37(14) . . ?
C11 C10 C9 118.20(14) . . ?
C11 C10 C18 121.42(14) . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 124.73(15) . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C14 123.66(15) . . ?
C13 C12 C11 116.24(15) . . ?
C13 C12 C14 120.08(14) . . ?
C27 N4 C23 117.59(15) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C8 122.33(15) . . ?
C8 C13 H13 118.8 . . ?
C9 C8 C7 124.16(14) . . ?
C13 C8 C9 120.51(14) . . ?
C13 C8 C7 115.33(14) . . ?
N1 C7 C8 130.27(14) . . ?
N1 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
N1 C1 H1 107.4 . . ?
N1 C1 C28 108.00(12) . . ?
N1 C1 C2 112.04(12) . . ?
C28 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
C2 C1 C28 114.25(12) . . ?
N3 C28 C1 107.87(12) . . ?
N3 C28 H28 108.4 . . ?
N3 C28 C29 112.90(12) . . ?
C1 C28 H28 108.4 . . ?
C29 C28 C1 110.78(12) . . ?
C29 C28 H28 108.4 . . ?
C34 C29 C28 115.86(13) . . ?
C34 C29 C30 119.77(14) . . ?
C30 C29 C28 124.33(13) . . ?
C29 C34 H34 118.5 . . ?
C33 C34 C29 123.03(14) . . ?
C33 C34 H34 118.5 . . ?
C34 C33 C35 120.47(14) . . ?
C34 C33 C32 116.45(14) . . ?
C32 C33 C35 123.04(14) . . ?
C33 C35 C36 108.65(12) . . ?
C37 C35 C33 110.49(13) . . ?
C37 C35 C36 108.74(14) . . ?
C38 C35 C33 112.13(13) . . ?
C38 C35 C37 107.94(14) . . ?
C38 C35 C36 108.82(13) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 H32 118.2 . . ?
C31 C32 C33 123.59(14) . . ?
C31 C32 H32 118.2 . . ?
C32 C31 C39 120.65(14) . . ?
C32 C31 C30 118.68(14) . . ?
C30 C31 C39 120.64(14) . . ?
C42 C39 C31 112.29(13) . . ?
C42 C39 C41 107.34(13) . . ?
C42 C39 C40 106.92(13) . . ?
C41 C39 C31 108.77(13) . . ?
C40 C39 C31 111.20(13) . . ?
C40 C39 C41 110.26(14) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C30 C29 123.19(13) . . ?
O2 C30 C31 118.49(13) . . ?
C29 C30 C31 118.32(13) . . ?
N3 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
N3 C22 C23 111.82(13) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N4 C23 C22 114.61(14) . . ?
N4 C23 C24 122.51(16) . . ?
C24 C23 C22 122.88(15) . . ?
N4 C27 H27 118.2 . . ?
N4 C27 C26 123.65(18) . . ?
C26 C27 H27 118.2 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.53(17) . . ?
C25 C26 H26 120.7 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.89(17) . . ?
C24 C25 H25 120.6 . . ?
C23 C24 C25 118.79(17) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C2 C1 117.09(13) . . ?
N2 C2 C3 122.55(15) . . ?
C3 C2 C1 120.36(14) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C5 123.40(16) . . ?
C5 C6 H6 118.3 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.34(16) . . ?
C4 C5 H5 120.8 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.11(17) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 118.78(16) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C12 C14 C16 108.84(14) . . ?
C17 C14 C12 112.36(14) . . ?
C17 C14 C15 107.99(16) . . ?
C17 C14 C16 108.29(15) . . ?
C15 C14 C12 109.87(15) . . ?
C15 C14 C16 109.46(15) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C18 C10 110.62(14) . . ?
C21 C18 C19 109.80(15) . . ?
C21 C18 C20 107.21(15) . . ?
C19 C18 C10 109.51(14) . . ?
C19 C18 C20 107.41(15) . . ?
C20 C18 C10 112.21(14) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C9 C10 -168.49(11) . . . . ?
Sn1 O1 C9 C8 11.9(2) . . . . ?
Sn1 O2 C30 C29 -20.2(2) . . . . ?
Sn1 O2 C30 C31 160.65(11) . . . . ?
Sn1 N1 C7 C8 -11.8(2) . . . . ?
Sn1 N1 C1 C28 -32.91(14) . . . . ?
Sn1 N1 C1 C2 93.78(12) . . . . ?
Sn1 N3 C28 C1 -53.29(12) . . . . ?
Sn1 N3 C28 C29 69.45(12) . . . . ?
Sn1 N3 C22 C23 162.98(10) . . . . ?
O1 C9 C10 C11 -179.76(14) . . . . ?
O1 C9 C10 C18 0.9(2) . . . . ?
O1 C9 C8 C13 -179.36(14) . . . . ?
O1 C9 C8 C7 -0.2(2) . . . . ?
N1 C1 C28 N3 58.29(15) . . . . ?
N1 C1 C28 C29 -65.74(15) . . . . ?
N1 C1 C2 N2 -69.89(17) . . . . ?
N1 C1 C2 C3 110.18(16) . . . . ?
N3 C28 C29 C34 140.53(13) . . . . ?
N3 C28 C29 C30 -41.6(2) . . . . ?
N3 C22 C23 N4 -55.20(18) . . . . ?
N3 C22 C23 C24 125.09(16) . . . . ?
N2 C2 C3 C4 -0.7(3) . . . . ?
N2 C6 C5 C4 0.2(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C18 C21 -59.4(2) . . . . ?
C9 C10 C18 C19 61.7(2) . . . . ?
C9 C10 C18 C20 -179.10(16) . . . . ?
C9 C8 C7 N1 1.6(3) . . . . ?
C10 C9 C8 C13 1.1(2) . . . . ?
C10 C9 C8 C7 -179.83(14) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C14 179.13(16) . . . . ?
C11 C10 C18 C21 121.25(17) . . . . ?
C11 C10 C18 C19 -117.60(18) . . . . ?
C11 C10 C18 C20 1.6(2) . . . . ?
C11 C12 C13 C8 0.5(2) . . . . ?
C11 C12 C14 C17 4.6(3) . . . . ?
C11 C12 C14 C15 124.88(18) . . . . ?
C11 C12 C14 C16 -115.29(18) . . . . ?
C12 C13 C8 C9 -1.3(2) . . . . ?
C12 C13 C8 C7 179.53(15) . . . . ?
N4 C23 C24 C25 -1.5(2) . . . . ?
N4 C27 C26 C25 -1.6(3) . . . . ?
C13 C12 C14 C17 -176.66(16) . . . . ?
C13 C12 C14 C15 -56.4(2) . . . . ?
C13 C12 C14 C16 63.4(2) . . . . ?
C13 C8 C7 N1 -179.26(15) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C8 C9 C10 C18 -179.53(14) . . . . ?
C7 N1 C1 C28 130.87(13) . . . . ?
C7 N1 C1 C2 -102.44(15) . . . . ?
C1 N1 C7 C8 -173.85(15) . . . . ?
C1 C28 C29 C34 -98.37(15) . . . . ?
C1 C28 C29 C30 79.53(18) . . . . ?
C1 C2 C3 C4 179.23(16) . . . . ?
C28 N3 C22 C23 -72.63(16) . . . . ?
C28 C1 C2 N2 53.34(18) . . . . ?
C28 C1 C2 C3 -126.59(16) . . . . ?
C28 C29 C34 C33 176.21(14) . . . . ?
C28 C29 C30 O2 7.4(2) . . . . ?
C28 C29 C30 C31 -173.49(14) . . . . ?
C29 C34 C33 C35 176.90(14) . . . . ?
C29 C34 C33 C32 -1.1(2) . . . . ?
C34 C29 C30 O2 -174.77(14) . . . . ?
C34 C29 C30 C31 4.3(2) . . . . ?
C34 C33 C35 C37 49.07(19) . . . . ?
C34 C33 C35 C36 -70.15(18) . . . . ?
C34 C33 C35 C38 169.52(14) . . . . ?
C34 C33 C32 C31 1.4(2) . . . . ?
C33 C32 C31 C39 -176.92(14) . . . . ?
C33 C32 C31 C30 1.2(2) . . . . ?
C35 C33 C32 C31 -176.54(14) . . . . ?
C32 C33 C35 C37 -133.08(16) . . . . ?
C32 C33 C35 C36 107.70(16) . . . . ?
C32 C33 C35 C38 -12.6(2) . . . . ?
C32 C31 C39 C42 0.2(2) . . . . ?
C32 C31 C39 C41 118.83(16) . . . . ?
C32 C31 C39 C40 -119.57(16) . . . . ?
C32 C31 C30 O2 175.13(13) . . . . ?
C32 C31 C30 C29 -4.0(2) . . . . ?
C39 C31 C30 O2 -6.8(2) . . . . ?
C39 C31 C30 C29 174.09(13) . . . . ?
C30 C29 C34 C33 -1.8(2) . . . . ?
C30 C31 C39 C42 -177.88(14) . . . . ?
C30 C31 C39 C41 -59.23(18) . . . . ?
C30 C31 C39 C40 62.37(19) . . . . ?
C22 N3 C28 C1 176.19(12) . . . . ?
C22 N3 C28 C29 -61.07(16) . . . . ?
C22 C23 C24 C25 178.17(15) . . . . ?
C23 N4 C27 C26 0.4(3) . . . . ?
C27 N4 C23 C22 -178.59(15) . . . . ?
C27 N4 C23 C24 1.1(2) . . . . ?
C27 C26 C25 C24 1.1(3) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
C2 N2 C6 C5 -1.2(3) . . . . ?
C2 C1 C28 N3 -67.10(16) . . . . ?
C2 C1 C28 C29 168.87(12) . . . . ?
C6 N2 C2 C1 -178.46(14) . . . . ?
C6 N2 C2 C3 1.5(2) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C14 C12 C13 C8 -178.25(15) . . . . ?
C18 C10 C11 C12 178.78(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 7.2 0.0 ?
2 0.000 0.000 0.500 535.1 103.7 ?
3 0.000 0.500 0.000 535.1 103.7 ?
4 0.000 0.500 0.500 7.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_p21_n
_database_code_depnum_ccdc_archive 'CCDC 2102913'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_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        1b
_chemical_formula_moiety         'C27 H45 N3 O Si2 Sn'
_chemical_formula_sum            'C27 H45 N3 O Si2 Sn'
_chemical_formula_weight         602.53
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 '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      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                   8.3321(9)
_cell_length_b                   20.111(2)
_cell_length_c                   18.170(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.329(4)
_cell_angle_gamma                90
_cell_volume                     3039.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0577 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.9008.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.248
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            139438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6897
_reflns_number_total             7251
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+2.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0505
_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. Restrained distances
 Si2-N3 \\sim Si2A-N3
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.04
 N3-C25 \\sim N3-C25A
 with sigma of 0.04
 N3-C27 \\sim N3-C27A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 N3-C26 \\sim N3-C26A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26A
 with sigma of 0.04
 Si2-C25 \\sim Si2A-C25A
 with sigma of 0.02
 Si2-C27 \\sim Si2A-C27A
 with sigma of 0.02
 Si2-C26 \\sim Si2A-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27A \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C25 \\sim C25A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C26 \\sim C26A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C27) = Uanis(C27A)
Uanis(C25) = Uanis(C25A)
4. Rigid body (RIGU) restrains
 Si2, C26, C25, C27, Si2A, C26A, C25A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(Si2A)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(Si2)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C),
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,
 H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56574(2) 0.44585(2) 0.32760(2) 0.01289(3) Uani 1 1 d . . . . .
N1 N 0.36391(14) 0.47886(6) 0.40308(6) 0.0136(2) Uani 1 1 d . . . . .
C7 C 0.35174(16) 0.53444(7) 0.43794(7) 0.0136(2) Uani 1 1 d . . . . .
H7 H 0.266206 0.536843 0.470213 0.016 Uiso 1 1 calc R U . . .
Si1 Si 0.63417(6) 0.45569(3) 0.15405(2) 0.02419(10) Uani 1 1 d . . . . .
Si2 Si 0.33499(15) 0.52994(6) 0.19794(7) 0.0156(2) Uani 0.797(3) 1 d D . P A 1
O1 O 0.64368(13) 0.54564(5) 0.35934(6) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.49988(15) 0.47855(6) 0.21823(7) 0.0165(2) Uani 1 1 d D . . . .
C2 C 0.21149(18) 0.37908(7) 0.36039(8) 0.0166(3) Uani 1 1 d . . . . .
C3 C 0.07607(18) 0.33870(8) 0.35872(8) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.001863 0.341671 0.396348 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0513(2) 0.29403(8) 0.30115(9) 0.0244(3) Uani 1 1 d . . . . .
H4 H -0.039643 0.265439 0.299104 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1604(2) 0.29155(9) 0.24664(9) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.145376 0.261666 0.206338 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2916(2) 0.33347(9) 0.25221(10) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.366277 0.332163 0.214648 0.038 Uiso 1 1 calc R U . . .
N2 N 0.31821(17) 0.37607(7) 0.30857(7) 0.0240(3) Uani 1 1 d . . . . .
C8 C 0.44973(16) 0.59332(7) 0.43476(7) 0.0134(2) Uani 1 1 d . . . . .
C9 C 0.59327(16) 0.59616(7) 0.39622(7) 0.0139(2) Uani 1 1 d . . . . .
C10 C 0.68566(16) 0.65680(7) 0.40134(7) 0.0134(2) Uani 1 1 d . . . . .
C18 C 0.84764(16) 0.66101(7) 0.36513(8) 0.0151(3) Uani 1 1 d . . . . .
C20 C 0.82370(19) 0.65148(9) 0.28126(8) 0.0228(3) Uani 1 1 d . . . . .
H20A H 0.774635 0.607962 0.270741 0.034 Uiso 1 1 calc R U . . .
H20B H 0.928047 0.653843 0.259138 0.034 Uiso 1 1 calc R U . . .
H20C H 0.753139 0.686548 0.260440 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9299(2) 0.72831(8) 0.37920(10) 0.0264(3) Uani 1 1 d . . . . .
H19A H 0.861518 0.763825 0.357796 0.040 Uiso 1 1 calc R U . . .
H19B H 1.033649 0.728693 0.356391 0.040 Uiso 1 1 calc R U . . .
H19C H 0.947227 0.735477 0.432422 0.040 Uiso 1 1 calc R U . . .
C21 C 0.96302(17) 0.60740(8) 0.39812(9) 0.0201(3) Uani 1 1 d . . . . .
H21A H 0.980320 0.614568 0.451335 0.030 Uiso 1 1 calc R U . . .
H21B H 1.066072 0.610290 0.374916 0.030 Uiso 1 1 calc R U . . .
H21C H 0.915970 0.563287 0.389057 0.030 Uiso 1 1 calc R U . . .
C11 C 0.62751(17) 0.70921(7) 0.44132(8) 0.0154(3) Uani 1 1 d . . . . .
H11 H 0.687692 0.749353 0.443131 0.018 Uiso 1 1 calc R U . . .
C12 C 0.48429(17) 0.70714(7) 0.47981(8) 0.0150(3) Uani 1 1 d . . . . .
C13 C 0.39918(16) 0.64854(7) 0.47595(8) 0.0144(3) Uani 1 1 d . . . . .
H13 H 0.303537 0.644968 0.501706 0.017 Uiso 1 1 calc R U . . .
C14 C 0.43399(18) 0.76814(7) 0.52355(8) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.4048(3) 0.82707(9) 0.47096(10) 0.0338(4) Uani 1 1 d . . . . .
H16A H 0.503289 0.836574 0.445922 0.051 Uiso 1 1 calc R U . . .
H16B H 0.374437 0.866246 0.499053 0.051 Uiso 1 1 calc R U . . .
H16C H 0.317981 0.816053 0.434280 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5676(2) 0.78612(9) 0.58196(10) 0.0291(4) Uani 1 1 d . . . . .
H17A H 0.585631 0.748698 0.615982 0.044 Uiso 1 1 calc R U . . .
H17B H 0.535461 0.825376 0.609468 0.044 Uiso 1 1 calc R U . . .
H17C H 0.667021 0.795765 0.557690 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2799(2) 0.75536(8) 0.56352(10) 0.0259(3) Uani 1 1 d . . . . .
H15A H 0.191743 0.744981 0.527294 0.039 Uiso 1 1 calc R U . . .
H15B H 0.252666 0.795117 0.591368 0.039 Uiso 1 1 calc R U . . .
H15C H 0.296864 0.717798 0.597446 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7945(3) 0.39984(15) 0.19707(11) 0.0503(7) Uani 1 1 d . . . . .
H22A H 0.858521 0.424533 0.234868 0.075 Uiso 1 1 calc R U . . .
H22B H 0.864379 0.384374 0.159033 0.075 Uiso 1 1 calc R U . . .
H22C H 0.744090 0.361502 0.219738 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5417(2) 0.40469(9) 0.07575(9) 0.0304(4) Uani 1 1 d . . . . .
H23A H 0.474433 0.369701 0.095417 0.046 Uiso 1 1 calc R U . . .
H23B H 0.627032 0.384410 0.048371 0.046 Uiso 1 1 calc R U . . .
H23C H 0.475498 0.433417 0.042686 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7329(3) 0.52925(14) 0.11236(11) 0.0542(7) Uani 1 1 d . . . . .
H24A H 0.651056 0.556741 0.086083 0.081 Uiso 1 1 calc R U . . .
H24B H 0.810817 0.513887 0.077749 0.081 Uiso 1 1 calc R U . . .
H24C H 0.788301 0.555592 0.151449 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1490(3) 0.50676(13) 0.24519(12) 0.0309(5) Uani 0.797(3) 1 d D U P A 1
H27A H 0.121073 0.460400 0.233870 0.046 Uiso 0.797(3) 1 calc R U P A 1
H27B H 0.060232 0.535785 0.227835 0.046 Uiso 0.797(3) 1 calc R U P A 1
H27C H 0.168497 0.511979 0.298591 0.046 Uiso 0.797(3) 1 calc R U P A 1
C26 C 0.2664(4) 0.52658(17) 0.09776(15) 0.0263(6) Uani 0.797(3) 1 d D U P A 1
H26A H 0.355188 0.539552 0.067714 0.039 Uiso 0.797(3) 1 calc R U P A 1
H26B H 0.176013 0.557199 0.088395 0.039 Uiso 0.797(3) 1 calc R U P A 1
H26C H 0.232159 0.481224 0.084866 0.039 Uiso 0.797(3) 1 calc R U P A 1
C25 C 0.3782(3) 0.61874(11) 0.22168(18) 0.0452(7) Uani 0.797(3) 1 d D U P A 1
H25A H 0.407166 0.622492 0.274563 0.068 Uiso 0.797(3) 1 calc R U P A 1
H25B H 0.282433 0.645726 0.209309 0.068 Uiso 0.797(3) 1 calc R U P A 1
H25C H 0.467543 0.634613 0.193625 0.068 Uiso 0.797(3) 1 calc R U P A 1
C1 C 0.24887(17) 0.42711(7) 0.42244(8) 0.0166(3) Uani 1 1 d . . . . .
H1A H 0.147917 0.448568 0.436152 0.020 Uiso 1 1 calc R U . . .
H1B H 0.293762 0.402272 0.465945 0.020 Uiso 1 1 calc R U . . .
C25A C 0.4573(12) 0.6145(4) 0.1459(7) 0.0452(7) Uani 0.203(3) 1 d D U P A 2
H25D H 0.532297 0.632877 0.184247 0.068 Uiso 0.203(3) 1 calc R U P A 2
H25E H 0.371346 0.646779 0.134226 0.068 Uiso 0.203(3) 1 calc R U P A 2
H25F H 0.514863 0.605287 0.101555 0.068 Uiso 0.203(3) 1 calc R U P A 2
Si2A Si 0.3686(6) 0.5361(2) 0.1798(3) 0.0140(8) Uani 0.203(3) 1 d D . P A 2
C26A C 0.2299(15) 0.5026(6) 0.1042(7) 0.029(3) Uani 0.203(3) 1 d D U P A 2
H26D H 0.285180 0.501661 0.058102 0.043 Uiso 0.203(3) 1 calc R U P A 2
H26E H 0.134628 0.531091 0.098209 0.043 Uiso 0.203(3) 1 calc R U P A 2
H26F H 0.196987 0.457381 0.116789 0.043 Uiso 0.203(3) 1 calc R U P A 2
C27A C 0.2312(10) 0.5601(5) 0.2523(5) 0.0309(5) Uani 0.203(3) 1 d D U P A 2
H27D H 0.176061 0.520494 0.269492 0.046 Uiso 0.203(3) 1 calc R U P A 2
H27E H 0.151502 0.592027 0.231929 0.046 Uiso 0.203(3) 1 calc R U P A 2
H27F H 0.293454 0.580566 0.293791 0.046 Uiso 0.203(3) 1 calc R U P A 2


_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 N1 2.3275(12) . ?
Sn1 O1 2.1768(11) . ?
Sn1 N3 2.1345(12) . ?
Sn1 N2 2.5020(14) . ?
N1 C7 1.2916(18) . ?
N1 C1 1.4713(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.4414(19) . ?
Si1 N3 1.7247(13) . ?
Si1 C22 1.880(2) . ?
Si1 C23 1.8821(19) . ?
Si1 C24 1.874(2) . ?
Si1 Si2A 2.802(5) . ?
Si2 N3 1.7415(17) . ?
Si2 C27 1.873(3) . ?
Si2 C26 1.877(3) . ?
Si2 C25 1.867(3) . ?
O1 C9 1.3001(17) . ?
N3 Si2A 1.713(5) . ?
C2 C3 1.389(2) . ?
C2 N2 1.3334(19) . ?
C2 C1 1.5035(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9500 . ?
C6 N2 1.344(2) . ?
C8 C9 1.4217(19) . ?
C8 C13 1.4169(19) . ?
C9 C10 1.4423(19) . ?
C10 C18 1.5378(18) . ?
C10 C11 1.3835(19) . ?
C18 C20 1.537(2) . ?
C18 C19 1.532(2) . ?
C18 C21 1.542(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.4183(19) . ?
C12 C13 1.375(2) . ?
C12 C14 1.5333(19) . ?
C13 H13 0.9500 . ?
C14 C16 1.533(2) . ?
C14 C17 1.536(2) . ?
C14 C15 1.533(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25A Si2A 1.861(10) . ?
Si2A C26A 1.868(10) . ?
Si2A C27A 1.860(9) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
N1 Sn1 N2 67.88(4) . . ?
O1 Sn1 N1 78.20(4) . . ?
O1 Sn1 N2 141.68(4) . . ?
N3 Sn1 N1 107.77(4) . . ?
N3 Sn1 O1 91.10(5) . . ?
N3 Sn1 N2 83.04(5) . . ?
C7 N1 Sn1 128.01(9) . . ?
C7 N1 C1 115.09(12) . . ?
C1 N1 Sn1 116.24(9) . . ?
N1 C7 H7 115.5 . . ?
N1 C7 C8 129.08(13) . . ?
C8 C7 H7 115.5 . . ?
N3 Si1 C22 110.57(7) . . ?
N3 Si1 C23 113.78(8) . . ?
N3 Si1 C24 112.33(10) . . ?
N3 Si1 Si2A 35.29(10) . . ?
C22 Si1 C23 103.80(10) . . ?
C22 Si1 Si2A 145.52(11) . . ?
C23 Si1 Si2A 98.51(12) . . ?
C24 Si1 C22 108.78(13) . . ?
C24 Si1 C23 107.13(9) . . ?
C24 Si1 Si2A 88.91(14) . . ?
N3 Si2 C27 114.75(10) . . ?
N3 Si2 C26 112.08(13) . . ?
N3 Si2 C25 112.31(11) . . ?
C27 Si2 C26 102.83(13) . . ?
C25 Si2 C27 106.58(15) . . ?
C25 Si2 C26 107.59(15) . . ?
C9 O1 Sn1 139.17(9) . . ?
Si1 N3 Sn1 113.92(6) . . ?
Si1 N3 Si2 123.36(8) . . ?
Si2 N3 Sn1 122.48(8) . . ?
Si2A N3 Sn1 135.35(16) . . ?
Si2A N3 Si1 109.16(16) . . ?
C3 C2 C1 121.64(13) . . ?
N2 C2 C3 122.15(14) . . ?
N2 C2 C1 116.17(13) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.76(15) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.23(15) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.45(15) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 118.6 . . ?
N2 C6 C5 122.70(16) . . ?
N2 C6 H6 118.6 . . ?
C2 N2 Sn1 117.07(10) . . ?
C2 N2 C6 118.68(14) . . ?
C6 N2 Sn1 124.12(11) . . ?
C9 C8 C7 123.20(12) . . ?
C13 C8 C7 115.87(12) . . ?
C13 C8 C9 120.86(12) . . ?
O1 C9 C8 121.91(12) . . ?
O1 C9 C10 120.45(12) . . ?
C8 C9 C10 117.60(12) . . ?
C9 C10 C18 119.82(12) . . ?
C11 C10 C9 118.43(12) . . ?
C11 C10 C18 121.71(12) . . ?
C10 C18 C21 109.76(11) . . ?
C20 C18 C10 110.52(12) . . ?
C20 C18 C21 109.89(12) . . ?
C19 C18 C10 111.87(12) . . ?
C19 C18 C20 107.86(13) . . ?
C19 C18 C21 106.86(12) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C11 H11 117.7 . . ?
C10 C11 C12 124.54(13) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C14 119.69(13) . . ?
C13 C12 C11 116.49(13) . . ?
C13 C12 C14 123.81(13) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.04(13) . . ?
C12 C13 H13 119.0 . . ?
C12 C14 C17 109.72(12) . . ?
C16 C14 C12 109.49(12) . . ?
C16 C14 C17 109.34(14) . . ?
C15 C14 C12 111.90(12) . . ?
C15 C14 C16 108.55(14) . . ?
C15 C14 C17 107.79(13) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C1 C2 112.62(11) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2A C25A H25D 109.5 . . ?
Si2A C25A H25E 109.5 . . ?
Si2A C25A H25F 109.5 . . ?
N3 Si2A Si1 35.55(10) . . ?
N3 Si2A C25A 116.8(4) . . ?
N3 Si2A C26A 114.1(5) . . ?
N3 Si2A C27A 106.9(3) . . ?
C25A Si2A Si1 95.8(4) . . ?
C25A Si2A C26A 107.7(6) . . ?
C26A Si2A Si1 97.5(4) . . ?
C27A Si2A Si1 142.5(3) . . ?
C27A Si2A C25A 106.6(5) . . ?
C27A Si2A C26A 103.5(6) . . ?
Si2A C26A H26D 109.5 . . ?
Si2A C26A H26E 109.5 . . ?
Si2A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
Si2A C27A H27D 109.5 . . ?
Si2A C27A H27E 109.5 . . ?
Si2A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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 N1 C7 C8 6.4(2) . . . . ?
Sn1 N1 C1 C2 -36.00(15) . . . . ?
Sn1 O1 C9 C8 4.7(2) . . . . ?
Sn1 O1 C9 C10 -177.45(11) . . . . ?
Sn1 N3 Si2A Si1 164.2(3) . . . . ?
Sn1 N3 Si2A C25A 105.0(5) . . . . ?
Sn1 N3 Si2A C26A -128.2(5) . . . . ?
Sn1 N3 Si2A C27A -14.3(5) . . . . ?
N1 C7 C8 C9 -7.4(2) . . . . ?
N1 C7 C8 C13 175.71(14) . . . . ?
C7 N1 C1 C2 152.56(13) . . . . ?
C7 C8 C9 O1 1.8(2) . . . . ?
C7 C8 C9 C10 -176.08(13) . . . . ?
C7 C8 C13 C12 177.84(13) . . . . ?
Si1 N3 Si2A C25A -59.3(5) . . . . ?
Si1 N3 Si2A C26A 67.6(6) . . . . ?
Si1 N3 Si2A C27A -178.6(4) . . . . ?
O1 C9 C10 C18 -2.0(2) . . . . ?
O1 C9 C10 C11 -179.83(13) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C2 N2 Sn1 -174.80(11) . . . . ?
C3 C2 N2 C6 1.4(2) . . . . ?
C3 C2 C1 N1 -161.71(14) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 N2 0.6(3) . . . . ?
C5 C6 N2 Sn1 174.30(15) . . . . ?
C5 C6 N2 C2 -1.6(3) . . . . ?
N2 C2 C3 C4 -0.2(2) . . . . ?
N2 C2 C1 N1 20.35(19) . . . . ?
C8 C9 C10 C18 175.89(12) . . . . ?
C8 C9 C10 C11 -1.91(19) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
C9 C10 C18 C20 61.98(17) . . . . ?
C9 C10 C18 C19 -177.82(13) . . . . ?
C9 C10 C18 C21 -59.38(17) . . . . ?
C9 C10 C11 C12 1.8(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C10 C11 C12 C14 178.78(13) . . . . ?
C18 C10 C11 C12 -175.94(13) . . . . ?
C11 C10 C18 C20 -120.30(15) . . . . ?
C11 C10 C18 C19 -0.10(19) . . . . ?
C11 C10 C18 C21 118.34(15) . . . . ?
C11 C12 C13 C8 -1.1(2) . . . . ?
C11 C12 C14 C16 61.75(18) . . . . ?
C11 C12 C14 C17 -58.25(18) . . . . ?
C11 C12 C14 C15 -177.85(13) . . . . ?
C13 C8 C9 O1 178.55(13) . . . . ?
C13 C8 C9 C10 0.7(2) . . . . ?
C13 C12 C14 C16 -119.23(16) . . . . ?
C13 C12 C14 C17 120.77(16) . . . . ?
C13 C12 C14 C15 1.2(2) . . . . ?
C14 C12 C13 C8 179.89(13) . . . . ?
C22 Si1 N3 Sn1 5.74(12) . . . . ?
C22 Si1 N3 Si2 -179.79(13) . . . . ?
C22 Si1 N3 Si2A 173.7(2) . . . . ?
C23 Si1 N3 Sn1 122.08(8) . . . . ?
C23 Si1 N3 Si2 -63.45(12) . . . . ?
C23 Si1 N3 Si2A -70.0(2) . . . . ?
C24 Si1 N3 Sn1 -115.98(9) . . . . ?
C24 Si1 N3 Si2 58.49(13) . . . . ?
C24 Si1 N3 Si2A 52.0(2) . . . . ?
C27 Si2 N3 Sn1 -43.76(14) . . . . ?
C27 Si2 N3 Si1 142.24(12) . . . . ?
C26 Si2 N3 Sn1 -160.56(13) . . . . ?
C26 Si2 N3 Si1 25.43(17) . . . . ?
C25 Si2 N3 Sn1 78.17(15) . . . . ?
C25 Si2 N3 Si1 -95.83(15) . . . . ?
C1 N1 C7 C8 176.60(14) . . . . ?
C1 C2 C3 C4 -178.00(15) . . . . ?
C1 C2 N2 Sn1 3.14(18) . . . . ?
C1 C2 N2 C6 179.33(16) . . . . ?
Si2A Si1 N3 Sn1 -167.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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 
# 
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data_p2(1)_c
_database_code_depnum_ccdc_archive 'CCDC 2102918'
loop_
_audit_author_name
_audit_author_address
'Supajittra Yimthachote'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-29
_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        3b'
_chemical_formula_moiety         'C42 H52 N4 O2 Sn2'
_chemical_formula_sum            'C42 H52 N4 O2 Sn2'
_chemical_formula_weight         882.25
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6349(18)
_cell_length_b                   15.8939(19)
_cell_length_c                   18.278(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.412(4)
_cell_angle_gamma                90
_cell_volume                     4504.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.9065.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.12666
_exptl_crystal_size_mid          0.09446
_exptl_crystal_size_min          0.04206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            115240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6368
_reflns_number_total             8230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.053
_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)+(0.0373P)²+0.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C7(H7), C1(H1), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C11(H11), C32(H32), C34(H34),
 C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sn2 Sn 0.39412(2) 0.31017(2) 0.65307(2) 0.01536(7) Uani 1 1 d . . . . .
Sn1 Sn 0.46952(2) 0.10345(2) 0.61228(2) 0.01658(7) Uani 1 1 d . . . . .
O1 O 0.50924(13) 0.23232(14) 0.67645(11) 0.0143(5) Uani 1 1 d . . . . .
O2 O 0.35108(13) 0.17069(14) 0.62723(11) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.49647(17) 0.41451(17) 0.62926(14) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.49470(16) 0.17466(17) 0.52145(13) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.38210(17) 0.04809(18) 0.50603(16) 0.0220(7) Uani 1 1 d . . . . .
N3 N 0.39905(15) 0.31277(17) 0.53905(13) 0.0140(6) Uani 1 1 d . . . . .
C23 C 0.52406(19) 0.4039(2) 0.56367(17) 0.0162(7) Uani 1 1 d . . . . .
C22 C 0.48354(19) 0.3316(2) 0.51907(16) 0.0159(7) Uani 1 1 d . . . . .
H22 H 0.475937 0.349029 0.466052 0.019 Uiso 1 1 calc R U . . .
C7 C 0.54519(19) 0.2513(2) 0.52692(16) 0.0149(7) Uani 1 1 d . . . . .
H7 H 0.577020 0.252010 0.482855 0.018 Uiso 1 1 calc R U . . .
C1 C 0.42135(19) 0.1842(2) 0.46446(17) 0.0174(8) Uani 1 1 d . . . . .
H1 H 0.443455 0.204121 0.418509 0.021 Uiso 1 1 calc R U . . .
C2 C 0.37852(19) 0.1012(2) 0.44832(18) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.3339(2) 0.0800(2) 0.3802(2) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.332010 0.117578 0.339606 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2924(2) 0.0033(3) 0.3726(2) 0.0375(11) Uani 1 1 d . . . . .
H4 H 0.261509 -0.012492 0.326492 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2959(2) -0.0503(3) 0.4322(2) 0.0361(10) Uani 1 1 d . . . . .
H5 H 0.266818 -0.102853 0.428043 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3422(2) -0.0260(2) 0.4977(2) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.346028 -0.063444 0.538524 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5928(2) 0.2479(2) 0.66554(16) 0.0139(7) Uani 1 1 d . . . . .
C8 C 0.61347(19) 0.2555(2) 0.59378(16) 0.0144(7) Uani 1 1 d . . . . .
C13 C 0.69748(19) 0.2727(2) 0.58211(16) 0.0142(7) Uani 1 1 d . . . . .
H13 H 0.710210 0.277858 0.532878 0.017 Uiso 1 1 calc R U . . .
C12 C 0.7634(2) 0.2826(2) 0.63941(16) 0.0148(7) Uani 1 1 d . . . . .
C11 C 0.7414(2) 0.2721(2) 0.71078(17) 0.0186(8) Uani 1 1 d . . . . .
H11 H 0.786196 0.276213 0.751028 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6583(2) 0.2559(2) 0.72644(16) 0.0140(7) Uani 1 1 d . . . . .
C18 C 0.6389(2) 0.2511(2) 0.80665(17) 0.0180(8) Uani 1 1 d . . . . .
C21 C 0.7213(2) 0.2595(2) 0.86155(17) 0.0261(9) Uani 1 1 d . . . . .
H21A H 0.761121 0.213906 0.853435 0.039 Uiso 1 1 calc R U . . .
H21B H 0.706644 0.256271 0.912026 0.039 Uiso 1 1 calc R U . . .
H21C H 0.748670 0.313826 0.854292 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5799(2) 0.3243(2) 0.82112(17) 0.0217(8) Uani 1 1 d . . . . .
H19A H 0.606908 0.377533 0.809542 0.033 Uiso 1 1 calc R U . . .
H19B H 0.570680 0.324175 0.873136 0.033 Uiso 1 1 calc R U . . .
H19C H 0.524375 0.318280 0.789945 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5970(2) 0.1663(2) 0.82016(18) 0.0238(8) Uani 1 1 d . . . . .
H20A H 0.541559 0.161817 0.788534 0.036 Uiso 1 1 calc R U . . .
H20B H 0.587470 0.162411 0.872014 0.036 Uiso 1 1 calc R U . . .
H20C H 0.635030 0.120599 0.808587 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8558(2) 0.3056(2) 0.62873(17) 0.0205(8) Uani 1 1 d . . . . .
C16 C 0.9172(2) 0.2353(3) 0.6572(2) 0.0352(10) Uani 1 1 d . . . . .
H16A H 0.914701 0.226879 0.709977 0.053 Uiso 1 1 calc R U . . .
H16B H 0.976117 0.250540 0.649461 0.053 Uiso 1 1 calc R U . . .
H16C H 0.900414 0.183202 0.630449 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8642(2) 0.3196(2) 0.54675(18) 0.0270(9) Uani 1 1 d . . . . .
H15A H 0.847069 0.268359 0.518888 0.041 Uiso 1 1 calc R U . . .
H15B H 0.924215 0.333291 0.541390 0.041 Uiso 1 1 calc R U . . .
H15C H 0.826745 0.366254 0.527706 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8808(2) 0.3876(3) 0.6690(2) 0.0339(10) Uani 1 1 d . . . . .
H17A H 0.838450 0.431254 0.652163 0.051 Uiso 1 1 calc R U . . .
H17B H 0.938003 0.405204 0.658481 0.051 Uiso 1 1 calc R U . . .
H17C H 0.881900 0.379205 0.722218 0.051 Uiso 1 1 calc R U . . .
C30 C 0.27488(19) 0.1741(2) 0.58046(16) 0.0136(7) Uani 1 1 d . . . . .
C31 C 0.19831(19) 0.1405(2) 0.60110(17) 0.0157(7) Uani 1 1 d . . . . .
C39 C 0.1955(2) 0.0987(2) 0.67660(18) 0.0193(8) Uani 1 1 d . . . . .
C40 C 0.2512(2) 0.0188(2) 0.68207(18) 0.0223(8) Uani 1 1 d . . . . .
H40A H 0.229383 -0.020116 0.642407 0.033 Uiso 1 1 calc R U . . .
H40B H 0.248685 -0.008266 0.729927 0.033 Uiso 1 1 calc R U . . .
H40C H 0.311042 0.033756 0.677371 0.033 Uiso 1 1 calc R U . . .
C42 C 0.1043(2) 0.0719(2) 0.68837(19) 0.0274(9) Uani 1 1 d . . . . .
H42A H 0.066291 0.121120 0.684039 0.041 Uiso 1 1 calc R U . . .
H42B H 0.105528 0.047186 0.737610 0.041 Uiso 1 1 calc R U . . .
H42C H 0.082794 0.030176 0.650988 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2266(2) 0.1602(2) 0.73964(18) 0.0229(8) Uani 1 1 d . . . . .
H41A H 0.286698 0.175792 0.736861 0.034 Uiso 1 1 calc R U . . .
H41B H 0.222229 0.133148 0.787195 0.034 Uiso 1 1 calc R U . . .
H41C H 0.190484 0.210850 0.734954 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1252(2) 0.1419(2) 0.54814(17) 0.0184(8) Uani 1 1 d . . . . .
H32 H 0.073476 0.117785 0.560840 0.022 Uiso 1 1 calc R U . . .
C33 C 0.1235(2) 0.1766(2) 0.47790(18) 0.0187(8) Uani 1 1 d . . . . .
C35 C 0.0453(2) 0.1702(2) 0.41869(18) 0.0244(9) Uani 1 1 d . . . . .
C36 C 0.0715(2) 0.1165(3) 0.3555(2) 0.0388(11) Uani 1 1 d . . . . .
H36A H 0.117599 0.144927 0.333544 0.058 Uiso 1 1 calc R U . . .
H36B H 0.021510 0.108615 0.317898 0.058 Uiso 1 1 calc R U . . .
H36C H 0.092073 0.061524 0.374740 0.058 Uiso 1 1 calc R U . . .
C38 C -0.0320(2) 0.1280(2) 0.4474(2) 0.0299(9) Uani 1 1 d . . . . .
H38A H -0.017385 0.069739 0.461298 0.045 Uiso 1 1 calc R U . . .
H38B H -0.081599 0.128668 0.408679 0.045 Uiso 1 1 calc R U . . .
H38C H -0.046564 0.158770 0.490632 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0176(2) 0.2572(3) 0.3894(2) 0.0336(10) Uani 1 1 d . . . . .
H37A H 0.003774 0.292590 0.430173 0.050 Uiso 1 1 calc R U . . .
H37B H -0.033354 0.251968 0.352414 0.050 Uiso 1 1 calc R U . . .
H37C H 0.064735 0.283055 0.366736 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1987(2) 0.2148(2) 0.46234(18) 0.0190(8) Uani 1 1 d . . . . .
H34 H 0.198603 0.241934 0.416040 0.023 Uiso 1 1 calc R U . . .
C29 C 0.27435(19) 0.2150(2) 0.51159(17) 0.0156(7) Uani 1 1 d . . . . .
C28 C 0.3544(2) 0.2529(2) 0.48704(17) 0.0167(8) Uani 1 1 d . . . . .
H28 H 0.334677 0.285564 0.441181 0.020 Uiso 1 1 calc R U . . .
C24 C 0.5877(2) 0.4547(2) 0.54066(19) 0.0235(8) Uani 1 1 d . . . . .
H24 H 0.607076 0.445948 0.494077 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6222(2) 0.5180(2) 0.5867(2) 0.0257(9) Uani 1 1 d . . . . .
H25 H 0.666155 0.553300 0.572398 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5924(2) 0.5298(2) 0.65403(19) 0.0253(9) Uani 1 1 d . . . . .
H26 H 0.615009 0.573640 0.686189 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5298(2) 0.4770(2) 0.67346(18) 0.0222(8) Uani 1 1 d . . . . .
H27 H 0.509254 0.484914 0.719687 0.027 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
Sn2 O1 2.181(2) . ?
Sn2 O2 2.347(2) . ?
Sn2 N4 2.383(3) . ?
Sn2 N3 2.096(2) . ?
Sn1 O1 2.402(2) . ?
Sn1 O2 2.186(2) . ?
Sn1 N1 2.088(3) . ?
Sn1 N2 2.394(3) . ?
O1 C9 1.370(4) . ?
O2 C30 1.375(3) . ?
N4 C23 1.336(4) . ?
N4 C27 1.342(4) . ?
N1 C7 1.449(4) . ?
N1 C1 1.454(4) . ?
N2 C2 1.347(4) . ?
N2 C6 1.333(4) . ?
N3 C22 1.447(4) . ?
N3 C28 1.457(4) . ?
C23 C22 1.501(4) . ?
C23 C24 1.388(5) . ?
C22 H22 1.0000 . ?
C22 C7 1.594(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.517(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.492(5) . ?
C1 C28 1.603(4) . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C9 C8 1.396(4) . ?
C9 C10 1.417(4) . ?
C8 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(4) . ?
C12 C11 1.401(4) . ?
C12 C14 1.526(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(4) . ?
C10 C18 1.537(4) . ?
C18 C21 1.533(4) . ?
C18 C19 1.529(5) . ?
C18 C20 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 C16 1.521(5) . ?
C14 C15 1.538(4) . ?
C14 C17 1.523(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 C31 1.406(4) . ?
C30 C29 1.416(4) . ?
C31 C39 1.537(4) . ?
C31 C32 1.400(4) . ?
C39 C40 1.536(5) . ?
C39 C42 1.529(4) . ?
C39 C41 1.541(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 C35 1.528(4) . ?
C33 C34 1.384(5) . ?
C35 C36 1.533(5) . ?
C35 C38 1.534(5) . ?
C35 C37 1.526(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C29 1.391(4) . ?
C29 C28 1.509(4) . ?
C28 H28 1.0000 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 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
O1 Sn2 O2 73.23(7) . . ?
O1 Sn2 N4 82.76(8) . . ?
O2 Sn2 N4 143.36(8) . . ?
N3 Sn2 O1 94.06(9) . . ?
N3 Sn2 O2 82.24(9) . . ?
N3 Sn2 N4 72.12(9) . . ?
O2 Sn1 O1 72.05(7) . . ?
O2 Sn1 N2 82.92(8) . . ?
N1 Sn1 O1 82.11(9) . . ?
N1 Sn1 O2 94.82(9) . . ?
N1 Sn1 N2 72.58(10) . . ?
N2 Sn1 O1 142.59(8) . . ?
Sn2 O1 Sn1 103.49(8) . . ?
C9 O1 Sn2 130.35(19) . . ?
C9 O1 Sn1 105.95(17) . . ?
Sn1 O2 Sn2 105.16(8) . . ?
C30 O2 Sn2 106.89(18) . . ?
C30 O2 Sn1 128.45(18) . . ?
C23 N4 Sn2 112.2(2) . . ?
C23 N4 C27 119.2(3) . . ?
C27 N4 Sn2 128.5(2) . . ?
C7 N1 Sn1 123.92(18) . . ?
C7 N1 C1 109.5(2) . . ?
C1 N1 Sn1 114.5(2) . . ?
C2 N2 Sn1 111.5(2) . . ?
C6 N2 Sn1 128.9(2) . . ?
C6 N2 C2 119.6(3) . . ?
C22 N3 Sn2 114.02(17) . . ?
C22 N3 C28 110.3(2) . . ?
C28 N3 Sn2 124.0(2) . . ?
N4 C23 C22 114.9(3) . . ?
N4 C23 C24 121.7(3) . . ?
C24 C23 C22 123.3(3) . . ?
N3 C22 C23 110.9(3) . . ?
N3 C22 H22 107.7 . . ?
N3 C22 C7 111.9(3) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C7 110.8(2) . . ?
C7 C22 H22 107.7 . . ?
N1 C7 C22 110.4(2) . . ?
N1 C7 H7 106.1 . . ?
N1 C7 C8 114.4(3) . . ?
C22 C7 H7 106.1 . . ?
C8 C7 C22 113.1(3) . . ?
C8 C7 H7 106.1 . . ?
N1 C1 H1 108.0 . . ?
N1 C1 C2 110.0(3) . . ?
N1 C1 C28 111.6(2) . . ?
C2 C1 H1 108.0 . . ?
C2 C1 C28 111.2(3) . . ?
C28 C1 H1 108.0 . . ?
N2 C2 C1 115.3(3) . . ?
N2 C2 C3 121.0(3) . . ?
C3 C2 C1 123.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.3(4) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O1 C9 C8 119.5(3) . . ?
O1 C9 C10 120.5(3) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C8 C7 122.0(3) . . ?
C13 C8 C7 117.9(3) . . ?
C13 C8 C9 120.0(3) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C13 C12 C11 116.4(3) . . ?
C13 C12 C14 123.8(3) . . ?
C11 C12 C14 119.8(3) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 C12 124.2(3) . . ?
C10 C11 H11 117.9 . . ?
C9 C10 C18 122.2(3) . . ?
C11 C10 C9 117.0(3) . . ?
C11 C10 C18 120.7(3) . . ?
C21 C18 C10 111.6(3) . . ?
C19 C18 C10 109.0(3) . . ?
C19 C18 C21 107.1(3) . . ?
C19 C18 C20 111.2(3) . . ?
C20 C18 C10 109.8(3) . . ?
C20 C18 C21 108.2(3) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C14 C15 111.2(2) . . ?
C16 C14 C12 110.3(3) . . ?
C16 C14 C15 108.1(3) . . ?
C16 C14 C17 110.6(3) . . ?
C17 C14 C12 109.4(3) . . ?
C17 C14 C15 107.3(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C30 C31 121.2(3) . . ?
O2 C30 C29 118.5(3) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C39 121.9(3) . . ?
C32 C31 C30 117.1(3) . . ?
C32 C31 C39 120.8(3) . . ?
C31 C39 C41 110.7(3) . . ?
C40 C39 C31 109.5(3) . . ?
C40 C39 C41 110.8(3) . . ?
C42 C39 C31 112.4(3) . . ?
C42 C39 C40 106.9(3) . . ?
C42 C39 C41 106.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C32 H32 118.0 . . ?
C33 C32 C31 124.0(3) . . ?
C33 C32 H32 118.0 . . ?
C32 C33 C35 122.9(3) . . ?
C34 C33 C32 116.6(3) . . ?
C34 C33 C35 120.4(3) . . ?
C33 C35 C36 107.7(3) . . ?
C33 C35 C38 112.4(3) . . ?
C36 C35 C38 108.3(3) . . ?
C37 C35 C33 110.7(3) . . ?
C37 C35 C36 109.4(3) . . ?
C37 C35 C38 108.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C29 122.8(3) . . ?
C29 C34 H34 118.6 . . ?
C30 C29 C28 122.5(3) . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C28 118.5(3) . . ?
N3 C28 C1 109.8(2) . . ?
N3 C28 C29 114.4(3) . . ?
N3 C28 H28 106.2 . . ?
C1 C28 H28 106.2 . . ?
C29 C28 C1 113.5(3) . . ?
C29 C28 H28 106.2 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 122.1(3) . . ?
N4 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?

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
Sn2 O1 C9 C8 -66.2(4) . . . . ?
Sn2 O1 C9 C10 114.1(3) . . . . ?
Sn2 O2 C30 C31 -118.2(3) . . . . ?
Sn2 O2 C30 C29 59.7(3) . . . . ?
Sn2 N4 C23 C22 1.7(3) . . . . ?
Sn2 N4 C23 C24 -176.1(2) . . . . ?
Sn2 N4 C27 C26 176.0(2) . . . . ?
Sn2 N3 C22 C23 -45.0(3) . . . . ?
Sn2 N3 C22 C7 79.3(3) . . . . ?
Sn2 N3 C28 C1 -102.0(3) . . . . ?
Sn2 N3 C28 C29 26.9(4) . . . . ?
Sn1 O1 C9 C8 57.9(3) . . . . ?
Sn1 O1 C9 C10 -121.7(3) . . . . ?
Sn1 O2 C30 C31 115.7(3) . . . . ?
Sn1 O2 C30 C29 -66.4(4) . . . . ?
Sn1 N1 C7 C22 -100.1(2) . . . . ?
Sn1 N1 C7 C8 28.8(4) . . . . ?
Sn1 N1 C1 C2 -46.5(3) . . . . ?
Sn1 N1 C1 C28 77.5(3) . . . . ?
Sn1 N2 C2 C1 -5.5(3) . . . . ?
Sn1 N2 C2 C3 177.5(2) . . . . ?
Sn1 N2 C6 C5 -178.1(3) . . . . ?
O1 C9 C8 C7 3.1(5) . . . . ?
O1 C9 C8 C13 178.9(3) . . . . ?
O1 C9 C10 C11 -179.8(3) . . . . ?
O1 C9 C10 C18 -2.5(5) . . . . ?
O2 C30 C31 C39 0.3(5) . . . . ?
O2 C30 C31 C32 -175.9(3) . . . . ?
O2 C30 C29 C34 176.5(3) . . . . ?
O2 C30 C29 C28 1.5(5) . . . . ?
N4 C23 C22 N3 25.9(4) . . . . ?
N4 C23 C22 C7 -99.0(3) . . . . ?
N4 C23 C24 C25 -0.7(5) . . . . ?
N1 C7 C8 C9 -57.4(4) . . . . ?
N1 C7 C8 C13 126.7(3) . . . . ?
N1 C1 C2 N2 31.8(4) . . . . ?
N1 C1 C2 C3 -151.3(3) . . . . ?
N1 C1 C28 N3 25.4(4) . . . . ?
N1 C1 C28 C29 -104.0(3) . . . . ?
N2 C2 C3 C4 0.5(5) . . . . ?
N3 C22 C7 N1 24.0(3) . . . . ?
N3 C22 C7 C8 -105.7(3) . . . . ?
C23 N4 C27 C26 -1.1(5) . . . . ?
C23 C22 C7 N1 148.3(3) . . . . ?
C23 C22 C7 C8 18.7(4) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C22 N3 C28 C1 38.7(3) . . . . ?
C22 N3 C28 C29 167.6(3) . . . . ?
C22 C23 C24 C25 -178.3(3) . . . . ?
C22 C7 C8 C9 70.3(4) . . . . ?
C22 C7 C8 C13 -105.7(3) . . . . ?
C7 N1 C1 C2 169.3(3) . . . . ?
C7 N1 C1 C28 -66.8(3) . . . . ?
C7 C8 C13 C12 176.3(3) . . . . ?
C1 N1 C7 C22 40.0(3) . . . . ?
C1 N1 C7 C8 168.9(3) . . . . ?
C1 C2 C3 C4 -176.2(3) . . . . ?
C2 N2 C6 C5 -1.1(5) . . . . ?
C2 C1 C28 N3 148.6(3) . . . . ?
C2 C1 C28 C29 19.2(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 N2 1.6(6) . . . . ?
C6 N2 C2 C1 177.0(3) . . . . ?
C6 N2 C2 C3 0.0(5) . . . . ?
C9 C8 C13 C12 0.2(5) . . . . ?
C9 C10 C18 C21 178.6(3) . . . . ?
C9 C10 C18 C19 -63.3(4) . . . . ?
C9 C10 C18 C20 58.7(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C18 177.9(3) . . . . ?
C8 C13 C12 C11 1.7(5) . . . . ?
C8 C13 C12 C14 -177.0(3) . . . . ?
C13 C12 C11 C10 -2.6(5) . . . . ?
C13 C12 C14 C16 -117.5(4) . . . . ?
C13 C12 C14 C15 2.3(5) . . . . ?
C13 C12 C14 C17 120.6(4) . . . . ?
C12 C11 C10 C9 1.5(5) . . . . ?
C12 C11 C10 C18 -175.9(3) . . . . ?
C11 C12 C14 C16 63.9(4) . . . . ?
C11 C12 C14 C15 -176.3(3) . . . . ?
C11 C12 C14 C17 -58.0(4) . . . . ?
C11 C10 C18 C21 -4.1(4) . . . . ?
C11 C10 C18 C19 113.9(3) . . . . ?
C11 C10 C18 C20 -124.1(3) . . . . ?
C10 C9 C8 C7 -177.3(3) . . . . ?
C10 C9 C8 C13 -1.4(5) . . . . ?
C14 C12 C11 C10 176.1(3) . . . . ?
C30 C31 C39 C40 -64.8(4) . . . . ?
C30 C31 C39 C42 176.4(3) . . . . ?
C30 C31 C39 C41 57.6(4) . . . . ?
C30 C31 C32 C33 -1.9(5) . . . . ?
C30 C29 C28 N3 -54.1(4) . . . . ?
C30 C29 C28 C1 72.9(4) . . . . ?
C31 C30 C29 C34 -5.5(5) . . . . ?
C31 C30 C29 C28 179.4(3) . . . . ?
C31 C32 C33 C35 174.2(3) . . . . ?
C31 C32 C33 C34 -2.9(5) . . . . ?
C39 C31 C32 C33 -178.2(3) . . . . ?
C32 C31 C39 C40 111.2(3) . . . . ?
C32 C31 C39 C42 -7.5(5) . . . . ?
C32 C31 C39 C41 -126.3(3) . . . . ?
C32 C33 C35 C36 -114.6(4) . . . . ?
C32 C33 C35 C38 4.5(5) . . . . ?
C32 C33 C35 C37 125.9(4) . . . . ?
C32 C33 C34 C29 3.7(5) . . . . ?
C33 C34 C29 C30 0.4(5) . . . . ?
C33 C34 C29 C28 175.7(3) . . . . ?
C35 C33 C34 C29 -173.5(3) . . . . ?
C34 C33 C35 C36 62.4(4) . . . . ?
C34 C33 C35 C38 -178.4(3) . . . . ?
C34 C33 C35 C37 -57.1(4) . . . . ?
C34 C29 C28 N3 130.8(3) . . . . ?
C34 C29 C28 C1 -102.2(3) . . . . ?
C29 C30 C31 C39 -177.6(3) . . . . ?
C29 C30 C31 C32 6.2(5) . . . . ?
C28 N3 C22 C23 170.1(2) . . . . ?
C28 N3 C22 C7 -65.6(3) . . . . ?
C28 C1 C2 N2 -92.3(3) . . . . ?
C28 C1 C2 C3 84.6(4) . . . . ?
C24 C23 C22 N3 -156.3(3) . . . . ?
C24 C23 C22 C7 78.8(4) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 N4 -0.1(5) . . . . ?
C27 N4 C23 C22 179.3(3) . . . . ?
C27 N4 C23 C24 1.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 423.3 98.4 ?
2 0.000 0.500 0.500 423.3 98.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
