# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2295080'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 N O3 Sn'
_chemical_formula_sum            'C31 H27 N O3 Sn'
_chemical_formula_weight         580.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.6237(4)
_cell_length_b                   15.5051(3)
_cell_length_c                   19.1439(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.914(2)
_cell_angle_gamma                90
_cell_volume                     5193.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    22178
_cell_measurement_theta_min      3.4910
_cell_measurement_theta_max      28.7040


_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 20 -6 0.2970
8 -21 -1 0.3026
-16 -16 8 0.3176
12 0 -25 0.2522
5 -14 19 0.2092
-14 3 23 0.2663
-11 17 -11 0.3482
0 -4 -26 0.0813
3 1 26 0.0893
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.6594 20.1493 -5.6944 0.6429 0.6827 -0.3473
7.5295 -20.8413 -1.1902 -0.3417 -0.3681 0.8647
-16.0390 -15.8646 8.4435 -0.6870 -0.7266 -0.0093
12.3620 -0.4094 -24.8563 0.8620 -0.1145 0.4938
4.8340 -14.0451 19.2235 -0.8749 0.1109 0.4714
-14.3007 3.0067 23.4742 -0.7761 0.1041 -0.6220
-11.2136 16.5536 -11.1846 0.6306 -0.0776 -0.7722
0.3720 -4.2390 -26.3353 0.7620 -0.5843 0.2792
3.4974 1.1672 26.0314 -0.7922 0.6060 -0.0726


_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.712
_oxdiff_exptl_absorpt_empirical_full_max 2.264
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku oxford gemini s'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71496
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         28.958
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12290
_reflns_number_gt                10241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+8.9573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12290
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C2 C 0.77973(17) -0.11721(19) 0.43240(16) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.80952(19) -0.1782(2) 0.48507(18) 0.0239(7) Uani 1 1 d . . . . .
H3 H 0.7921 -0.2362 0.4812 0.029 Uiso 1 1 calc R U . . .
C4 C 0.86153(17) -0.1562(2) 0.54007(17) 0.0224(6) Uani 1 1 d . . . . .
C5 C 0.88865(17) -0.0681(2) 0.54679(17) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.94186(19) -0.0397(3) 0.60296(19) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.9609 -0.0793 0.6387 0.037 Uiso 1 1 calc R U . . .
C7 C 0.96663(19) 0.0444(3) 0.6069(2) 0.0378(10) Uani 1 1 d . . . . .
H7 H 1.0021 0.0625 0.6454 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9400(2) 0.1027(2) 0.5550(2) 0.0377(9) Uani 1 1 d . . . . .
H8 H 0.9585 0.1602 0.5574 0.045 Uiso 1 1 calc R U . . .
C9 C 0.88681(19) 0.0780(2) 0.4998(2) 0.0289(7) Uani 1 1 d . . . . .
H9 H 0.8683 0.1188 0.4649 0.035 Uiso 1 1 calc R U . . .
C10 C 0.85994(17) -0.0075(2) 0.49525(17) 0.0216(6) Uani 1 1 d . . . . .
C11 C 0.85120(18) 0.1111(2) 0.29105(16) 0.0210(6) Uani 1 1 d . . . . .
C12 C 0.84698(19) 0.0313(2) 0.33496(18) 0.0260(7) Uani 1 1 d . . . . .
H12A H 0.8962 0.0250 0.3654 0.031 Uiso 1 1 calc R U . . .
H12B H 0.8417 -0.0191 0.3030 0.031 Uiso 1 1 calc R U . . .
C13 C 0.78250(18) 0.0274(2) 0.38177(17) 0.0224(6) Uani 1 1 d . . . . .
H13A H 0.7736 0.0854 0.4009 0.027 Uiso 1 1 calc R U . . .
H13B H 0.7346 0.0076 0.3541 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8926(2) -0.2219(3) 0.5940(2) 0.0356(8) Uani 1 1 d . . . . .
H14A H 0.9294 -0.1941 0.6295 0.053 Uiso 1 1 calc R U . . .
H14B H 0.9182 -0.2681 0.5709 0.053 Uiso 1 1 calc R U . . .
H14C H 0.8505 -0.2462 0.6168 0.053 Uiso 1 1 calc R U . . .
C15 C 0.89328(18) 0.3369(2) 0.24310(16) 0.0200(6) Uani 1 1 d . . . . .
C16 C 0.88463(18) 0.4233(2) 0.26145(17) 0.0232(7) Uani 1 1 d . . . . .
H16 H 0.8349 0.4477 0.2585 0.028 Uiso 1 1 calc R U . . .
C17 C 0.94815(19) 0.4741(2) 0.28399(17) 0.0248(7) Uani 1 1 d . . . . .
H17 H 0.9413 0.5321 0.2980 0.030 Uiso 1 1 calc R U . . .
C18 C 1.02156(19) 0.4404(2) 0.28608(17) 0.0254(7) Uani 1 1 d . . . . .
H18 H 1.0649 0.4752 0.3006 0.030 Uiso 1 1 calc R U . . .
C19 C 1.03044(19) 0.3554(2) 0.26680(17) 0.0262(7) Uani 1 1 d . . . . .
H19 H 1.0804 0.3322 0.2672 0.031 Uiso 1 1 calc R U . . .
C20 C 0.96697(19) 0.3035(2) 0.24680(17) 0.0234(7) Uani 1 1 d . . . . .
H20 H 0.9741 0.2446 0.2356 0.028 Uiso 1 1 calc R U . . .
C21 C 0.69328(17) 0.31349(19) 0.25224(16) 0.0200(6) Uani 1 1 d . . . . .
C22 C 0.61945(19) 0.2947(2) 0.22064(18) 0.0240(7) Uani 1 1 d . . . . .
H22 H 0.6127 0.2599 0.1795 0.029 Uiso 1 1 calc R U . . .
C23 C 0.55567(19) 0.3262(2) 0.24874(19) 0.0283(7) Uani 1 1 d . . . . .
H23 H 0.5058 0.3120 0.2272 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5646(2) 0.3782(2) 0.30802(19) 0.0316(8) Uani 1 1 d . . . . .
H24 H 0.5211 0.4000 0.3269 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6376(2) 0.3982(2) 0.33965(18) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.6441 0.4349 0.3797 0.036 Uiso 1 1 calc R U . . .
C26 C 0.70120(19) 0.3646(2) 0.31270(18) 0.0262(7) Uani 1 1 d . . . . .
H26 H 0.7508 0.3766 0.3358 0.031 Uiso 1 1 calc R U . . .
C27 C 0.76994(17) 0.16413(19) 0.13550(16) 0.0192(6) Uani 1 1 d . . . . .
C28 C 0.81267(19) 0.1546(2) 0.07916(17) 0.0252(7) Uani 1 1 d . . . . .
H28 H 0.8550 0.1915 0.0756 0.030 Uiso 1 1 calc R U . . .
C29 C 0.79405(19) 0.0918(2) 0.02832(17) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.8240 0.0857 -0.0095 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7318(2) 0.0376(2) 0.03243(19) 0.0319(8) Uani 1 1 d . . . . .
H30 H 0.7185 -0.0046 -0.0029 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6896(2) 0.0456(2) 0.0882(2) 0.0304(8) Uani 1 1 d . . . . .
H31 H 0.6473 0.0085 0.0916 0.036 Uiso 1 1 calc R U . . .
C32 C 0.70882(19) 0.1076(2) 0.13945(18) 0.0257(7) Uani 1 1 d . . . . .
H32 H 0.6798 0.1118 0.1781 0.031 Uiso 1 1 calc R U . . .
C33 C 0.68370(17) 0.11911(19) 0.54109(16) 0.0190(6) Uani 1 1 d . . . . .
C34 C 0.64163(18) 0.1492(2) 0.47672(16) 0.0213(6) Uani 1 1 d . . . . .
H34 H 0.6458 0.2083 0.4645 0.026 Uiso 1 1 calc R U . . .
C35 C 0.59640(18) 0.0974(2) 0.43269(16) 0.0222(6) Uani 1 1 d . . . . .
C36 C 0.5560(2) 0.1329(2) 0.36491(18) 0.0322(8) Uani 1 1 d . . . . .
H36A H 0.5690 0.1940 0.3607 0.048 Uiso 1 1 calc R U . . .
H36B H 0.5006 0.1269 0.3649 0.048 Uiso 1 1 calc R U . . .
H36C H 0.5721 0.1009 0.3251 0.048 Uiso 1 1 calc R U . . .
C37 C 0.58643(17) 0.0083(2) 0.45207(16) 0.0203(6) Uani 1 1 d . . . . .
C38 C 0.53773(19) -0.0486(2) 0.41055(17) 0.0252(7) Uani 1 1 d . . . . .
H38 H 0.5111 -0.0286 0.3675 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5278(2) -0.1325(2) 0.43100(18) 0.0287(7) Uani 1 1 d . . . . .
H39 H 0.4938 -0.1696 0.4030 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5686(2) -0.1624(2) 0.49378(19) 0.0278(7) Uani 1 1 d . . . . .
H40 H 0.5622 -0.2204 0.5081 0.033 Uiso 1 1 calc R U . . .
C41 C 0.61803(19) -0.1089(2) 0.53503(17) 0.0235(7) Uani 1 1 d . . . . .
H41 H 0.6455 -0.1303 0.5772 0.028 Uiso 1 1 calc R U . . .
C42 C 0.62775(17) -0.02287(19) 0.51478(16) 0.0195(6) Uani 1 1 d . . . . .
C43 C 0.72602(17) -0.0022(2) 0.61794(16) 0.0196(6) Uani 1 1 d . . . . .
H43A H 0.7716 0.0351 0.6279 0.024 Uiso 1 1 calc R U . . .
H43B H 0.7438 -0.0604 0.6061 0.024 Uiso 1 1 calc R U . . .
C44 C 0.68572(17) -0.0083(2) 0.68405(16) 0.0199(6) Uani 1 1 d . . . . .
H44A H 0.6880 0.0484 0.7080 0.024 Uiso 1 1 calc R U . . .
H44B H 0.6313 -0.0230 0.6706 0.024 Uiso 1 1 calc R U . . .
C45 C 0.72236(17) -0.07608(19) 0.73429(16) 0.0189(6) Uani 1 1 d . . . . .
C46 C 0.65297(17) 0.34332(19) 0.61426(17) 0.0196(6) Uani 1 1 d . . . . .
C47 C 0.59429(18) 0.3505(2) 0.65645(17) 0.0222(6) Uani 1 1 d . . . . .
H47 H 0.6037 0.3350 0.7047 0.027 Uiso 1 1 calc R U . . .
C48 C 0.52142(19) 0.3803(2) 0.62909(18) 0.0261(7) Uani 1 1 d . . . . .
H48 H 0.4819 0.3852 0.6585 0.031 Uiso 1 1 calc R U . . .
C49 C 0.50810(19) 0.4025(2) 0.55830(19) 0.0284(7) Uani 1 1 d . . . . .
H49 H 0.4591 0.4227 0.5392 0.034 Uiso 1 1 calc R U . . .
C50 C 0.56565(19) 0.3955(2) 0.51542(18) 0.0279(7) Uani 1 1 d . . . . .
H50 H 0.5558 0.4104 0.4671 0.033 Uiso 1 1 calc R U . . .
C51 C 0.63791(18) 0.3665(2) 0.54298(16) 0.0211(6) Uani 1 1 d . . . . .
H51 H 0.6773 0.3624 0.5134 0.025 Uiso 1 1 calc R U . . .
C52 C 0.84582(18) 0.31757(19) 0.57774(17) 0.0216(6) Uani 1 1 d . . . . .
C53 C 0.9149(2) 0.3587(2) 0.5990(2) 0.0336(8) Uani 1 1 d . . . . .
H53 H 0.9269 0.3753 0.6469 0.040 Uiso 1 1 calc R U . . .
C54 C 0.9668(2) 0.3759(3) 0.5515(2) 0.0471(11) Uani 1 1 d . . . . .
H54 H 1.0140 0.4034 0.5671 0.057 Uiso 1 1 calc R U . . .
C55 C 0.9496(2) 0.3530(2) 0.4808(2) 0.0392(9) Uani 1 1 d . . . . .
H55 H 0.9843 0.3659 0.4479 0.047 Uiso 1 1 calc R U . . .
C56 C 0.8817(2) 0.3112(2) 0.45937(19) 0.0304(8) Uani 1 1 d . . . . .
H56 H 0.8699 0.2943 0.4116 0.036 Uiso 1 1 calc R U . . .
C57 C 0.83048(19) 0.2938(2) 0.50722(17) 0.0241(7) Uani 1 1 d . . . . .
H57 H 0.7839 0.2651 0.4916 0.029 Uiso 1 1 calc R U . . .
C58 C 0.79138(17) 0.20379(19) 0.73083(16) 0.0188(6) Uani 1 1 d . . . . .
C59 C 0.84658(18) 0.1420(2) 0.71968(17) 0.0222(6) Uani 1 1 d . . . . .
H59 H 0.8716 0.1451 0.6785 0.027 Uiso 1 1 calc R U . . .
C60 C 0.7551(2) 0.1975(2) 0.79140(18) 0.0279(7) Uani 1 1 d . . . . .
H60 H 0.7172 0.2385 0.7999 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7740(2) 0.1313(2) 0.83952(19) 0.0328(8) Uani 1 1 d . . . . .
H61 H 0.7487 0.1276 0.8805 0.039 Uiso 1 1 calc R U . . .
C62 C 0.8290(2) 0.0707(2) 0.82852(19) 0.0314(8) Uani 1 1 d . . . . .
H62 H 0.8417 0.0261 0.8619 0.038 Uiso 1 1 calc R U . . .
C63 C 0.86541(18) 0.0758(2) 0.76837(18) 0.0248(7) Uani 1 1 d . . . . .
H63 H 0.9031 0.0343 0.7602 0.030 Uiso 1 1 calc R U . . .
N1 N 0.80551(15) -0.03341(16) 0.43967(13) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.67681(14) 0.03269(16) 0.55680(13) 0.0182(5) Uani 1 1 d . . . . .
O1 O 0.79939(13) 0.16947(14) 0.29733(12) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.90150(14) 0.11873(15) 0.25260(13) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.73187(12) -0.13607(14) 0.38012(11) 0.0229(5) Uani 1 1 d . . . . .
O4 O 0.72654(12) 0.16613(14) 0.58179(12) 0.0236(5) Uani 1 1 d . . . . .
O5 O 0.78018(12) -0.11478(14) 0.72232(12) 0.0235(5) Uani 1 1 d . . . . .
O6 O 0.68726(13) -0.09129(14) 0.78918(11) 0.0216(5) Uani 1 1 d . . . . .
Sn1 Sn 0.79255(2) 0.26150(2) 0.21357(2) 0.01803(7) Uani 1 1 d . . . . .
Sn2 Sn 0.76512(2) 0.30031(2) 0.65242(2) 0.01731(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 O3 1.263(4) . ?
C2 N1 1.378(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.354(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.449(5) . ?
C4 C14 1.505(5) . ?
C5 C6 1.410(4) . ?
C5 C10 1.411(4) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(5) . ?
C9 H9 0.9500 . ?
C10 N1 1.403(4) . ?
C11 O2 1.224(4) . ?
C11 O1 1.301(4) . ?
C11 C12 1.503(4) . ?
C12 C13 1.531(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.475(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(4) . ?
C15 C16 1.397(4) . ?
C15 Sn1 2.144(3) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.396(5) . ?
C21 C22 1.398(4) . ?
C21 Sn1 2.138(3) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.396(5) . ?
C27 C32 1.398(4) . ?
C27 Sn1 2.128(3) . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O4 1.252(4) . ?
C33 N2 1.382(4) . ?
C33 C34 1.437(4) . ?
C34 C35 1.353(4) . ?
C34 H34 0.9500 . ?
C35 C37 1.447(4) . ?
C35 C36 1.507(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(4) . ?
C37 C42 1.412(4) . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(4) . ?
C41 H41 0.9500 . ?
C42 N2 1.403(4) . ?
C43 N2 1.473(4) . ?
C43 C44 1.527(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O5 1.228(4) . ?
C45 O6 1.304(4) . ?
C46 C47 1.391(5) . ?
C46 C51 1.405(4) . ?
C46 Sn2 2.130(3) . ?
C47 C48 1.405(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.392(5) . ?
C52 C57 1.394(4) . ?
C52 Sn2 2.151(3) . ?
C53 C54 1.392(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C60 1.394(5) . ?
C58 C59 1.400(4) . ?
C58 Sn2 2.131(3) . ?
C59 C63 1.400(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.386(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
O1 Sn1 2.139(2) . ?
O3 Sn1 2.395(2) 2_645 ?
O4 Sn2 2.529(2) . ?
O6 Sn2 2.134(2) 2_646 ?
Sn1 O3 2.395(2) 2_655 ?
Sn2 O6 2.134(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C2 N1 118.6(3) . . ?
O3 C2 C3 123.8(3) . . ?
N1 C2 C3 117.5(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C14 121.3(3) . . ?
C5 C4 C14 119.2(3) . . ?
C6 C5 C10 118.4(3) . . ?
C6 C5 C4 123.0(3) . . ?
C10 C5 C4 118.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N1 C10 C9 120.8(3) . . ?
N1 C10 C5 119.6(3) . . ?
C9 C10 C5 119.6(3) . . ?
O2 C11 O1 123.7(3) . . ?
O2 C11 C12 120.3(3) . . ?
O1 C11 C12 116.0(3) . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N1 C13 C12 108.0(2) . . ?
N1 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 Sn1 123.2(2) . . ?
C16 C15 Sn1 118.5(2) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 Sn1 119.8(2) . . ?
C22 C21 Sn1 122.0(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 117.8(3) . . ?
C28 C27 Sn1 123.1(2) . . ?
C32 C27 Sn1 119.1(2) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
O4 C33 N2 119.4(3) . . ?
O4 C33 C34 123.7(3) . . ?
N2 C33 C34 116.9(3) . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C34 C35 C37 119.2(3) . . ?
C34 C35 C36 120.1(3) . . ?
C37 C35 C36 120.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.9(3) . . ?
C38 C37 C35 122.5(3) . . ?
C42 C37 C35 118.6(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.2(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 N2 120.8(3) . . ?
C41 C42 C37 119.4(3) . . ?
N2 C42 C37 119.8(3) . . ?
N2 C43 C44 113.1(2) . . ?
N2 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
N2 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 111.3(3) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O5 C45 O6 123.2(3) . . ?
O5 C45 C44 121.4(3) . . ?
O6 C45 C44 115.4(3) . . ?
C47 C46 C51 118.5(3) . . ?
C47 C46 Sn2 123.4(2) . . ?
C51 C46 Sn2 118.2(2) . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.5(3) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C53 C52 C57 117.8(3) . . ?
C53 C52 Sn2 119.2(3) . . ?
C57 C52 Sn2 123.0(2) . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C52 121.5(3) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
C60 C58 C59 118.4(3) . . ?
C60 C58 Sn2 123.6(2) . . ?
C59 C58 Sn2 118.0(2) . . ?
C63 C59 C58 120.9(3) . . ?
C63 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C58 C60 C61 120.3(3) . . ?
C58 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 121.0(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.4(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C59 119.9(3) . . ?
C62 C63 H63 120.0 . . ?
C59 C63 H63 120.0 . . ?
C2 N1 C10 122.3(3) . . ?
C2 N1 C13 118.0(2) . . ?
C10 N1 C13 119.2(3) . . ?
C33 N2 C42 122.3(3) . . ?
C33 N2 C43 118.1(2) . . ?
C42 N2 C43 119.5(2) . . ?
C11 O1 Sn1 111.8(2) . . ?
C2 O3 Sn1 142.1(2) . 2_645 ?
C33 O4 Sn2 156.2(2) . . ?
C45 O6 Sn2 111.72(18) . 2_646 ?
C27 Sn1 C21 114.76(12) . . ?
C27 Sn1 O1 92.41(10) . . ?
C21 Sn1 O1 88.09(10) . . ?
C27 Sn1 C15 130.63(12) . . ?
C21 Sn1 C15 112.90(12) . . ?
O1 Sn1 C15 101.30(10) . . ?
C27 Sn1 O3 86.73(10) . 2_655 ?
C21 Sn1 O3 85.90(10) . 2_655 ?
O1 Sn1 O3 172.93(8) . 2_655 ?
C15 Sn1 O3 84.50(9) . 2_655 ?
C46 Sn2 C58 125.13(12) . . ?
C46 Sn2 O6 102.90(10) . 2_656 ?
C58 Sn2 O6 98.38(10) . 2_656 ?
C46 Sn2 C52 113.17(12) . . ?
C58 Sn2 C52 116.79(12) . . ?
O6 Sn2 C52 90.03(10) 2_656 . ?
C46 Sn2 O4 84.00(9) . . ?
C58 Sn2 O4 79.66(9) . . ?
O6 Sn2 O4 172.50(8) 2_656 . ?
C52 Sn2 O4 84.48(10) . . ?

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
O3 C2 C3 C4 179.2(3) . . . . ?
N1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C14 -179.2(3) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C14 C4 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 C10 -0.2(5) . . . . ?
C14 C4 C5 C10 179.0(3) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 1.9(6) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 N1 179.6(3) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C6 C5 C10 N1 -178.4(3) . . . . ?
C4 C5 C10 N1 0.9(4) . . . . ?
C6 C5 C10 C9 2.2(5) . . . . ?
C4 C5 C10 C9 -178.5(3) . . . . ?
O2 C11 C12 C13 179.7(3) . . . . ?
O1 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 N1 -156.8(3) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
Sn1 C15 C16 C17 177.2(2) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C16 C15 C20 C19 -1.4(5) . . . . ?
Sn1 C15 C20 C19 -179.6(2) . . . . ?
C18 C19 C20 C15 2.6(5) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
Sn1 C21 C22 C23 177.1(2) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C25 C26 C21 2.7(5) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
Sn1 C21 C26 C25 -179.0(3) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
Sn1 C27 C28 C29 -177.9(2) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C27 1.1(5) . . . . ?
C28 C27 C32 C31 -1.8(5) . . . . ?
Sn1 C27 C32 C31 177.1(2) . . . . ?
O4 C33 C34 C35 179.0(3) . . . . ?
N2 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C37 3.0(5) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C37 C38 177.2(3) . . . . ?
C36 C35 C37 C38 -1.8(5) . . . . ?
C34 C35 C37 C42 -3.4(5) . . . . ?
C36 C35 C37 C42 177.6(3) . . . . ?
C42 C37 C38 C39 2.2(5) . . . . ?
C35 C37 C38 C39 -178.4(3) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C41 C42 N2 178.9(3) . . . . ?
C40 C41 C42 C37 0.2(5) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
C35 C37 C42 C41 179.1(3) . . . . ?
C38 C37 C42 N2 179.8(3) . . . . ?
C35 C37 C42 N2 0.3(4) . . . . ?
N2 C43 C44 C45 155.8(2) . . . . ?
C43 C44 C45 O5 4.5(4) . . . . ?
C43 C44 C45 O6 -173.9(2) . . . . ?
C51 C46 C47 C48 -0.1(5) . . . . ?
Sn2 C46 C47 C48 179.2(2) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C49 C50 C51 -0.5(5) . . . . ?
C49 C50 C51 C46 0.7(5) . . . . ?
C47 C46 C51 C50 -0.4(5) . . . . ?
Sn2 C46 C51 C50 -179.7(2) . . . . ?
C57 C52 C53 C54 0.3(5) . . . . ?
Sn2 C52 C53 C54 -176.1(3) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C53 C54 C55 C56 -1.6(7) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C53 C52 C57 C56 -0.7(5) . . . . ?
Sn2 C52 C57 C56 175.5(2) . . . . ?
C60 C58 C59 C63 -0.5(4) . . . . ?
Sn2 C58 C59 C63 -178.7(2) . . . . ?
C59 C58 C60 C61 0.3(5) . . . . ?
Sn2 C58 C60 C61 178.4(3) . . . . ?
C58 C60 C61 C62 0.1(5) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C61 C62 C63 C59 0.3(5) . . . . ?
C58 C59 C63 C62 0.2(5) . . . . ?
O3 C2 N1 C10 -178.5(3) . . . . ?
C3 C2 N1 C10 1.2(4) . . . . ?
O3 C2 N1 C13 -6.8(4) . . . . ?
C3 C2 N1 C13 172.9(3) . . . . ?
C9 C10 N1 C2 178.0(3) . . . . ?
C5 C10 N1 C2 -1.4(5) . . . . ?
C9 C10 N1 C13 6.4(4) . . . . ?
C5 C10 N1 C13 -173.0(3) . . . . ?
C12 C13 N1 C2 -96.3(3) . . . . ?
C12 C13 N1 C10 75.6(3) . . . . ?
O4 C33 N2 C42 177.7(3) . . . . ?
C34 C33 N2 C42 -3.8(4) . . . . ?
O4 C33 N2 C43 -5.5(4) . . . . ?
C34 C33 N2 C43 173.0(3) . . . . ?
C41 C42 N2 C33 -175.4(3) . . . . ?
C37 C42 N2 C33 3.4(4) . . . . ?
C41 C42 N2 C43 7.9(4) . . . . ?
C37 C42 N2 C43 -173.4(3) . . . . ?
C44 C43 N2 C33 98.3(3) . . . . ?
C44 C43 N2 C42 -84.8(3) . . . . ?
O2 C11 O1 Sn1 16.1(4) . . . . ?
C12 C11 O1 Sn1 -164.4(2) . . . . ?
N1 C2 O3 Sn1 130.5(3) . . . 2_645 ?
C3 C2 O3 Sn1 -49.2(5) . . . 2_645 ?
N2 C33 O4 Sn2 -136.9(4) . . . . ?
C34 C33 O4 Sn2 44.7(7) . . . . ?
O5 C45 O6 Sn2 -6.5(4) . . . 2_646 ?
C44 C45 O6 Sn2 171.82(19) . . . 2_646 ?

_refine_diff_density_max         1.333
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-4




# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: 

With 
_diffrn_reflns_number             71496
compared to 
_reflns_number_total              12290

the redundancy is sufficiently large.


;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Sn2       1.64 eA-3  
RESPONSE: 
The highest unrefined electron density peaks (Q peaks) are located at:
0.98 A from Sn1 (Q1, 1.3 e A-3),
0.97 A from Sn2 (Q2, 1.3 e A-3),
0.96 A from Sn2 (Q3, 1.3 e A-3),
1.04 A from Sn2 (Q4, 1.2 e A-3),
0.99 A from Sn2 (Q5, 1.2 e A-3),
0.95 A from Sn2 (Q6, 1.2 e A-3),
0.94 A from Sn2 (Q7, 1.2 e A-3),
1.06 A from Sn2 (Q8, 1.2 e A-3) and
1.84 A from C2  (Q9, 1.1 e A-3).

Acoording to W. Massa (Kristallstrukturbestimmung, Teubner Studienbuecher, 
Stuttgart, 1996) and W. Clegg (Crystal Structure Determination, Oxford 
University Press, 1998) this might be observed for heavy atoms for which 
remaining density peaks with ca. 10% of the electron density of the heavy 
atom are expected at distances between 0.6 and 1.2 A - and accounts
for Q1-Q8. The Q9  and Subsequent peaks, respectively, corresponds then
to usually observed unrefined electron density peaks.





;
# end Validation Reply Form



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2295081'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 N O3 Sn'
_chemical_formula_sum            'C30 H25 N O3 Sn'
_chemical_formula_weight         566.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9429(1)
_cell_length_b                   13.8691(2)
_cell_length_c                   17.5691(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.210(2)
_cell_angle_gamma                90
_cell_volume                     2420.96(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    11565
_cell_measurement_theta_min      3.4750
_cell_measurement_theta_max      29.0030

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.34
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.96529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.930
_oxdiff_exptl_absorpt_empirical_full_max 1.089
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28772
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5900
_reflns_number_gt                5196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.7674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5900
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.59609(17) 0.32823(13) 0.85872(10) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.53483(16) 0.25976(13) 0.91615(10) 0.0143(3) Uani 1 1 d . . . . .
H2A H 0.5789 0.1976 0.9128 0.017 Uiso 1 1 calc R U . . .
H2B H 0.5534 0.2847 0.9671 0.017 Uiso 1 1 calc R U . . .
C9 C 0.30329(17) 0.32326(13) 0.91703(10) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.35317(19) 0.41131(14) 0.94531(11) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.4447 0.4185 0.9567 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2668(2) 0.48721(14) 0.95619(11) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.3004 0.5454 0.9752 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1296(2) 0.47767(14) 0.93893(12) 0.0220(4) Uani 1 1 d . . . . .
H6 H 0.0722 0.5295 0.9462 0.026 Uiso 1 1 calc R U . . .
C5 C 0.07881(18) 0.39218(14) 0.91120(10) 0.0181(4) Uani 1 1 d . . . . .
H7 H -0.0130 0.3865 0.9000 0.022 Uiso 1 1 calc R U . . .
C10 C 0.16442(17) 0.31255(13) 0.89949(10) 0.0140(3) Uani 1 1 d . . . . .
C4 C 0.11522(17) 0.22211(13) 0.86933(10) 0.0149(4) Uani 1 1 d . . . . .
C13 C -0.02945(18) 0.21100(14) 0.84409(12) 0.0216(4) Uani 1 1 d . . . . .
H10A H -0.0484 0.2513 0.8006 0.032 Uiso 1 1 calc R U . . .
H10B H -0.0858 0.2297 0.8847 0.032 Uiso 1 1 calc R U . . .
H10C H -0.0469 0.1449 0.8308 0.032 Uiso 1 1 calc R U . . .
C3 C 0.20308(17) 0.14840(13) 0.86200(10) 0.0156(4) Uani 1 1 d . . . . .
H11 H 0.1703 0.0890 0.8452 0.019 Uiso 1 1 calc R U . . .
C2 C 0.34466(17) 0.15813(13) 0.87916(10) 0.0130(3) Uani 1 1 d . . . . .
C14 C 0.68903(16) 0.37750(13) 0.65447(10) 0.0141(3) Uani 1 1 d . . . . .
C15 C 0.74534(17) 0.29320(14) 0.68425(11) 0.0166(4) Uani 1 1 d . . . . .
H14 H 0.7341 0.2780 0.7352 0.020 Uiso 1 1 calc R U . . .
C16 C 0.81823(19) 0.23120(14) 0.63918(11) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.8547 0.1748 0.6599 0.025 Uiso 1 1 calc R U . . .
C17 C 0.83635(18) 0.25349(14) 0.56346(11) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.8847 0.2120 0.5332 0.024 Uiso 1 1 calc R U . . .
C18 C 0.78229(18) 0.33754(14) 0.53301(10) 0.0171(4) Uani 1 1 d . . . . .
H17 H 0.7951 0.3531 0.4823 0.021 Uiso 1 1 calc R U . . .
C19 C 0.70882(17) 0.39882(13) 0.57826(10) 0.0152(4) Uani 1 1 d . . . . .
H18 H 0.6723 0.4550 0.5573 0.018 Uiso 1 1 calc R U . . .
C20 C 0.63206(17) 0.56696(13) 0.80011(10) 0.0148(4) Uani 1 1 d . . . . .
C21 C 0.76751(18) 0.57009(14) 0.82363(11) 0.0194(4) Uani 1 1 d . . . . .
H20 H 0.8261 0.5226 0.8076 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8154(2) 0.64358(15) 0.87079(12) 0.0249(4) Uani 1 1 d . . . . .
H21 H 0.9061 0.6457 0.8856 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7292(2) 0.71352(15) 0.89576(12) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.7620 0.7627 0.9273 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5946(2) 0.71071(15) 0.87403(12) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.5363 0.7574 0.8915 0.032 Uiso 1 1 calc R U . . .
C25 C 0.54618(19) 0.63802(14) 0.82599(11) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.4555 0.6368 0.8110 0.025 Uiso 1 1 calc R U . . .
C26 C 0.35203(17) 0.46257(12) 0.68397(11) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.31471(18) 0.46856(13) 0.60691(11) 0.0170(4) Uani 1 1 d . . . . .
H26 H 0.3802 0.4794 0.5715 0.020 Uiso 1 1 calc R U . . .
C28 C 0.18068(19) 0.45846(13) 0.58215(11) 0.0186(4) Uani 1 1 d . . . . .
H27 H 0.1573 0.4621 0.5305 0.022 Uiso 1 1 calc R U . . .
C29 C 0.08201(18) 0.44292(14) 0.63452(12) 0.0213(4) Uani 1 1 d . . . . .
H28 H -0.0075 0.4356 0.6181 0.026 Uiso 1 1 calc R U . . .
C30 C 0.11785(18) 0.43848(15) 0.71126(12) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.0520 0.4292 0.7467 0.028 Uiso 1 1 calc R U . . .
C31 C 0.25172(18) 0.44782(14) 0.73570(11) 0.0193(4) Uani 1 1 d . . . . .
H30 H 0.2746 0.4442 0.7874 0.023 Uiso 1 1 calc R U . . .
N1 N 0.38962(14) 0.24582(10) 0.90518(8) 0.0125(3) Uani 1 1 d . . . . .
O1 O 0.51812(12) 0.35107(9) 0.80119(7) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.71302(12) 0.35342(10) 0.87032(8) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.42687(12) 0.09014(9) 0.87120(7) 0.0160(3) Uani 1 1 d . . . . .
Sn1 Sn 0.55849(2) 0.46258(2) 0.72126(2) 0.01191(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O2 1.223(2) . ?
C11 O1 1.289(2) . ?
C11 C12 1.529(2) . ?
C12 N1 1.462(2) . ?
C12 H2A 0.9700 . ?
C12 H2B 0.9700 . ?
C9 N1 1.395(2) . ?
C9 C8 1.402(3) . ?
C9 C10 1.411(2) . ?
C8 C7 1.377(3) . ?
C8 H4 0.9300 . ?
C7 C6 1.392(3) . ?
C7 H5 0.9300 . ?
C6 C5 1.371(3) . ?
C6 H6 0.9300 . ?
C5 C10 1.414(2) . ?
C5 H7 0.9300 . ?
C10 C4 1.440(3) . ?
C4 C3 1.354(2) . ?
C4 C13 1.497(2) . ?
C13 H10A 0.9600 . ?
C13 H10B 0.9600 . ?
C13 H10C 0.9600 . ?
C3 C2 1.435(2) . ?
C3 H11 0.9300 . ?
C2 O3 1.259(2) . ?
C2 N1 1.368(2) . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(2) . ?
C14 Sn1 2.1380(17) . ?
C15 C16 1.391(3) . ?
C15 H14 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H15 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H16 0.9300 . ?
C18 C19 1.390(3) . ?
C18 H17 0.9300 . ?
C19 H18 0.9300 . ?
C20 C25 1.392(3) . ?
C20 C21 1.394(2) . ?
C20 Sn1 2.1147(18) . ?
C21 C22 1.386(3) . ?
C21 H20 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H21 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H22 0.9300 . ?
C24 C25 1.389(3) . ?
C24 H23 0.9300 . ?
C25 H24 0.9300 . ?
C26 C31 1.390(3) . ?
C26 C27 1.393(3) . ?
C26 Sn1 2.1307(17) . ?
C27 C28 1.393(2) . ?
C27 H26 0.9300 . ?
C28 C29 1.388(3) . ?
C28 H27 0.9300 . ?
C29 C30 1.383(3) . ?
C29 H28 0.9300 . ?
C30 C31 1.389(3) . ?
C30 H29 0.9300 . ?
C31 H30 0.9300 . ?
O1 Sn1 2.1374(12) . ?
O3 Sn1 2.4101(12) 2_646 ?
Sn1 O3 2.4101(12) 2_656 ?

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
O2 C11 O1 126.81(17) . . ?
O2 C11 C12 117.88(16) . . ?
O1 C11 C12 115.28(15) . . ?
N1 C12 C11 114.31(14) . . ?
N1 C12 H2A 108.7 . . ?
C11 C12 H2A 108.7 . . ?
N1 C12 H2B 108.7 . . ?
C11 C12 H2B 108.7 . . ?
H2A C12 H2B 107.6 . . ?
N1 C9 C8 120.80(16) . . ?
N1 C9 C10 119.26(16) . . ?
C8 C9 C10 119.93(16) . . ?
C7 C8 C9 120.09(18) . . ?
C7 C8 H4 120.0 . . ?
C9 C8 H4 120.0 . . ?
C8 C7 C6 120.55(18) . . ?
C8 C7 H5 119.7 . . ?
C6 C7 H5 119.7 . . ?
C5 C6 C7 120.28(18) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C5 C10 120.76(17) . . ?
C6 C5 H7 119.6 . . ?
C10 C5 H7 119.6 . . ?
C9 C10 C5 118.39(17) . . ?
C9 C10 C4 119.19(15) . . ?
C5 C10 C4 122.41(16) . . ?
C3 C4 C10 118.77(16) . . ?
C3 C4 C13 120.69(17) . . ?
C10 C4 C13 120.51(16) . . ?
C4 C13 H10A 109.5 . . ?
C4 C13 H10B 109.5 . . ?
H10A C13 H10B 109.5 . . ?
C4 C13 H10C 109.5 . . ?
H10A C13 H10C 109.5 . . ?
H10B C13 H10C 109.5 . . ?
C4 C3 C2 122.72(17) . . ?
C4 C3 H11 118.6 . . ?
C2 C3 H11 118.6 . . ?
O3 C2 N1 119.84(15) . . ?
O3 C2 C3 122.83(16) . . ?
N1 C2 C3 117.33(15) . . ?
C15 C14 C19 118.08(16) . . ?
C15 C14 Sn1 120.13(13) . . ?
C19 C14 Sn1 121.46(13) . . ?
C14 C15 C16 121.12(17) . . ?
C14 C15 H14 119.4 . . ?
C16 C15 H14 119.4 . . ?
C17 C16 C15 119.92(18) . . ?
C17 C16 H15 120.0 . . ?
C15 C16 H15 120.0 . . ?
C18 C17 C16 119.80(17) . . ?
C18 C17 H16 120.1 . . ?
C16 C17 H16 120.1 . . ?
C17 C18 C19 119.94(17) . . ?
C17 C18 H17 120.0 . . ?
C19 C18 H17 120.0 . . ?
C18 C19 C14 121.13(17) . . ?
C18 C19 H18 119.4 . . ?
C14 C19 H18 119.4 . . ?
C25 C20 C21 118.62(17) . . ?
C25 C20 Sn1 119.85(13) . . ?
C21 C20 Sn1 121.42(14) . . ?
C22 C21 C20 120.37(18) . . ?
C22 C21 H20 119.8 . . ?
C20 C21 H20 119.8 . . ?
C23 C22 C21 120.34(19) . . ?
C23 C22 H21 119.8 . . ?
C21 C22 H21 119.8 . . ?
C22 C23 C24 120.08(19) . . ?
C22 C23 H22 120.0 . . ?
C24 C23 H22 120.0 . . ?
C23 C24 C25 119.94(19) . . ?
C23 C24 H23 120.0 . . ?
C25 C24 H23 120.0 . . ?
C24 C25 C20 120.64(18) . . ?
C24 C25 H24 119.7 . . ?
C20 C25 H24 119.7 . . ?
C31 C26 C27 118.26(16) . . ?
C31 C26 Sn1 120.40(13) . . ?
C27 C26 Sn1 121.09(13) . . ?
C26 C27 C28 120.89(17) . . ?
C26 C27 H26 119.6 . . ?
C28 C27 H26 119.6 . . ?
C29 C28 C27 120.07(18) . . ?
C29 C28 H27 120.0 . . ?
C27 C28 H27 120.0 . . ?
C30 C29 C28 119.43(17) . . ?
C30 C29 H28 120.3 . . ?
C28 C29 H28 120.3 . . ?
C29 C30 C31 120.34(18) . . ?
C29 C30 H29 119.8 . . ?
C31 C30 H29 119.8 . . ?
C30 C31 C26 120.99(18) . . ?
C30 C31 H30 119.5 . . ?
C26 C31 H30 119.5 . . ?
C2 N1 C9 122.62(14) . . ?
C2 N1 C12 118.02(14) . . ?
C9 N1 C12 119.24(15) . . ?
C11 O1 Sn1 124.77(11) . . ?
C2 O3 Sn1 132.91(11) . 2_646 ?
C20 Sn1 C26 120.41(7) . . ?
C20 Sn1 O1 97.70(6) . . ?
C26 Sn1 O1 89.93(6) . . ?
C20 Sn1 C14 122.37(7) . . ?
C26 Sn1 C14 115.43(7) . . ?
O1 Sn1 C14 95.43(6) . . ?
C20 Sn1 O3 84.87(6) . 2_656 ?
C26 Sn1 O3 82.84(6) . 2_656 ?
O1 Sn1 O3 172.64(4) . 2_656 ?
C14 Sn1 O3 88.94(6) . 2_656 ?

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
O2 C11 C12 N1 170.45(15) . . . . ?
O1 C11 C12 N1 -11.5(2) . . . . ?
N1 C9 C8 C7 179.56(17) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C9 C8 C7 C6 -0.3(3) . . . . ?
C8 C7 C6 C5 0.3(3) . . . . ?
C7 C6 C5 C10 -0.2(3) . . . . ?
N1 C9 C10 C5 -179.39(16) . . . . ?
C8 C9 C10 C5 0.0(3) . . . . ?
N1 C9 C10 C4 -0.4(2) . . . . ?
C8 C9 C10 C4 179.00(16) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C6 C5 C10 C4 -178.98(17) . . . . ?
C9 C10 C4 C3 3.0(3) . . . . ?
C5 C10 C4 C3 -178.01(17) . . . . ?
C9 C10 C4 C13 -174.89(16) . . . . ?
C5 C10 C4 C13 4.1(3) . . . . ?
C10 C4 C3 C2 -3.5(3) . . . . ?
C13 C4 C3 C2 174.44(17) . . . . ?
C4 C3 C2 O3 -178.81(17) . . . . ?
C4 C3 C2 N1 1.2(3) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
Sn1 C14 C15 C16 172.77(14) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C15 C14 C19 C18 0.2(3) . . . . ?
Sn1 C14 C19 C18 -173.11(13) . . . . ?
C25 C20 C21 C22 -1.1(3) . . . . ?
Sn1 C20 C21 C22 175.04(15) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C20 0.8(3) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
Sn1 C20 C25 C24 -175.93(15) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
Sn1 C26 C27 C28 173.26(14) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C26 0.5(3) . . . . ?
C27 C26 C31 C30 0.5(3) . . . . ?
Sn1 C26 C31 C30 -173.81(15) . . . . ?
O3 C2 N1 C9 -178.36(16) . . . . ?
C3 C2 N1 C9 1.6(2) . . . . ?
O3 C2 N1 C12 5.6(2) . . . . ?
C3 C2 N1 C12 -174.39(15) . . . . ?
C8 C9 N1 C2 178.63(16) . . . . ?
C10 C9 N1 C2 -2.0(2) . . . . ?
C8 C9 N1 C12 -5.4(2) . . . . ?
C10 C9 N1 C12 174.00(15) . . . . ?
C11 C12 N1 C2 109.72(18) . . . . ?
C11 C12 N1 C9 -66.4(2) . . . . ?
O2 C11 O1 Sn1 -13.2(3) . . . . ?
C12 C11 O1 Sn1 168.96(11) . . . . ?
N1 C2 O3 Sn1 -143.62(13) . . . 2_646 ?
C3 C2 O3 Sn1 36.4(2) . . . 2_646 ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

