# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Comp_1
_database_code_depnum_ccdc_archive 'CCDC 1896341'
loop_
_audit_author_name
_audit_author_address
'Ravindra Raut'
;Indian Institute of Sceince Education and Research, Pune
India
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H58 N6 Si4 Sn2'
_chemical_formula_weight         876.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7816(13)
_cell_length_b                   25.808(3)
_cell_length_c                   14.0899(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.687(6)
_cell_angle_gamma                90
_cell_volume                     4033.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      66.61

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    11.209
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3876
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
SADABS-2014/5 was used for absorption correction. wR2(int) was 0.1619 before and 0.1103 after refinement. the Lambda/2 correction factor is 0.0015. The ration of Min/Max transmission is 0.51.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36575
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         66.676
_diffrn_reflns_theta_full        66.676
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7100
_reflns_number_gt                5369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4047P] 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         7100
_refine_ls_number_parameters     409
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.982
_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
Sn2 Sn 0.40470(4) 0.62239(2) 0.61668(3) 0.01209(15) Uani 1 1 d . . . . .
Sn1 Sn 0.58640(4) 0.50963(2) 0.66660(3) 0.01248(15) Uani 1 1 d . . . . .
Si4 Si 0.14530(17) 0.64551(7) 0.63892(15) 0.0140(4) Uani 1 1 d . . . . .
Si2 Si 0.69574(18) 0.40693(7) 0.83473(15) 0.0152(4) Uani 1 1 d . . . . .
Si1 Si 0.85554(18) 0.46465(7) 0.74448(15) 0.0160(4) Uani 1 1 d . . . . .
Si3 Si 0.33486(19) 0.72043(7) 0.75658(16) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.4208(5) 0.4617(2) 0.6496(4) 0.0116(12) Uani 1 1 d . . . . .
N3 N 0.5015(5) 0.5423(2) 0.7697(4) 0.0128(12) Uani 1 1 d . . . . .
N6 N 0.2920(5) 0.6685(2) 0.6747(4) 0.0127(12) Uani 1 1 d . . . . .
N1 N 0.7155(5) 0.4567(2) 0.7582(4) 0.0113(12) Uani 1 1 d . . . . .
N4 N 0.5857(5) 0.6410(2) 0.7170(4) 0.0120(12) Uani 1 1 d . . . . .
N5 N 0.4766(5) 0.6924(2) 0.5483(4) 0.0147(13) Uani 1 1 d . . . . .
C6 C 0.3966(6) 0.5204(3) 0.7754(5) 0.0123(14) Uani 1 1 d . . . . .
C5 C 0.3487(6) 0.4776(3) 0.7027(5) 0.0121(14) Uani 1 1 d . U . . .
C16 C 0.5968(6) 0.6971(3) 0.5849(5) 0.0150(15) Uani 1 1 d . U . . .
C14 C 0.6597(6) 0.6642(3) 0.6732(5) 0.0133(15) Uani 1 1 d . . . . .
C7 C 0.3382(7) 0.5334(3) 0.8398(5) 0.0166(15) Uani 1 1 d . U . . .
H7A H 0.3689 0.5603 0.8877 0.020 Uiso 1 1 calc R U . . .
H7B H 0.2665 0.5157 0.8370 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2392(6) 0.4521(3) 0.6867(5) 0.0130(14) Uani 1 1 d . . . . .
H4A H 0.1871 0.4634 0.7213 0.016 Uiso 1 1 calc R U . . .
C17 C 0.6541(7) 0.7327(3) 0.5409(6) 0.0230(17) Uani 1 1 d . . . . .
H17 H 0.7392 0.7368 0.5669 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2063(7) 0.4108(3) 0.6214(5) 0.0195(16) Uani 1 1 d . . . . .
H3A H 0.1326 0.3931 0.6120 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6346(6) 0.5527(3) 0.9460(5) 0.0145(15) Uani 1 1 d . . . . .
H9A H 0.5785 0.5319 0.9695 0.017 Uiso 1 1 calc R U . . .
H9B H 0.6933 0.5286 0.9333 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5628(6) 0.5800(3) 0.8468(5) 0.0134(14) Uani 1 1 d . . . . .
H8 H 0.5007 0.6028 0.8595 0.016 Uiso 1 1 calc R U . . .
C26 C 0.1219(6) 0.5821(3) 0.5703(6) 0.0188(16) Uani 1 1 d . . . . .
H26A H 0.1353 0.5866 0.5058 0.028 Uiso 1 1 calc R U . . .
H26B H 0.0393 0.5700 0.5580 0.028 Uiso 1 1 calc R U . . .
H26C H 0.1790 0.5565 0.6112 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3869(7) 0.4218(3) 0.5855(6) 0.0174(16) Uani 1 1 d . . . . .
H1 H 0.4386 0.4116 0.5497 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2822(7) 0.3951(3) 0.5688(6) 0.0188(16) Uani 1 1 d . . . . .
H2 H 0.2614 0.3668 0.5231 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7827(7) 0.6600(3) 0.7002(6) 0.0201(16) Uani 1 1 d . U . . .
H15A H 0.8261 0.6388 0.7557 0.024 Uiso 1 1 calc R U . . .
H15B H 0.8243 0.6782 0.6634 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5568(7) 0.4122(3) 0.8727(6) 0.0217(17) Uani 1 1 d . . . . .
H32A H 0.5473 0.4481 0.8914 0.033 Uiso 1 1 calc R U . . .
H32B H 0.5655 0.3894 0.9303 0.033 Uiso 1 1 calc R U . . .
H32C H 0.4857 0.4019 0.8160 0.033 Uiso 1 1 calc R U . . .
C27 C 0.9265(8) 0.4019(3) 0.7301(7) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.9442 0.3817 0.7924 0.046 Uiso 1 1 calc R U . . .
H27B H 1.0015 0.4087 0.7166 0.046 Uiso 1 1 calc R U . . .
H27C H 0.8710 0.3824 0.6739 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7831(7) 0.6263(3) 0.9939(6) 0.0238(18) Uani 1 1 d . . . . .
H11A H 0.8478 0.6059 0.9816 0.029 Uiso 1 1 calc R U . . .
H11B H 0.8210 0.6523 1.0468 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4667(8) 0.7572(3) 0.7465(6) 0.0252(18) Uani 1 1 d . . . . .
H21A H 0.5375 0.7345 0.7648 0.038 Uiso 1 1 calc R U . . .
H21B H 0.4832 0.7869 0.7924 0.038 Uiso 1 1 calc R U . . .
H21C H 0.4487 0.7694 0.6772 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7077(7) 0.6534(3) 0.8974(5) 0.0183(16) Uani 1 1 d . . . . .
H12A H 0.7598 0.6772 0.8751 0.022 Uiso 1 1 calc R U . . .
H12B H 0.6445 0.6745 0.9109 0.022 Uiso 1 1 calc R U . . .
C28 C 0.8476(7) 0.5052(3) 0.6305(6) 0.0218(17) Uani 1 1 d . . . . .
H28A H 0.7861 0.4910 0.5706 0.033 Uiso 1 1 calc R U . . .
H28B H 0.9261 0.5047 0.6207 0.033 Uiso 1 1 calc R U . . .
H28C H 0.8265 0.5410 0.6411 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7020(7) 0.5908(3) 1.0288(6) 0.0234(18) Uani 1 1 d . . . . .
H10A H 0.6431 0.6119 1.0482 0.028 Uiso 1 1 calc R U . . .
H10B H 0.7515 0.5713 1.0891 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6778(8) 0.3424(3) 0.7685(7) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.6095 0.3440 0.7053 0.044 Uiso 1 1 calc R U . . .
H31B H 0.6631 0.3154 0.8119 0.044 Uiso 1 1 calc R U . . .
H31C H 0.7516 0.3343 0.7540 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6475(6) 0.6139(3) 0.8121(5) 0.0133(15) Uani 1 1 d . . . . .
H13 H 0.7118 0.5914 0.8024 0.016 Uiso 1 1 calc R U . . .
C20 C 0.4112(7) 0.7204(3) 0.4700(6) 0.0217(17) Uani 1 1 d . . . . .
H20 H 0.3262 0.7160 0.4460 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4621(8) 0.7557(3) 0.4218(6) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.4141 0.7751 0.3651 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3711(7) 0.6995(3) 0.8913(6) 0.0244(18) Uani 1 1 d . . . . .
H23A H 0.3188 0.6705 0.8946 0.037 Uiso 1 1 calc R U . . .
H23B H 0.3579 0.7286 0.9312 0.037 Uiso 1 1 calc R U . . .
H23C H 0.4556 0.6886 0.9185 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8261(7) 0.4032(3) 0.9560(6) 0.0254(18) Uani 1 1 d . . . . .
H30A H 0.8996 0.3944 0.9416 0.038 Uiso 1 1 calc R U . . .
H30B H 0.8102 0.3764 0.9993 0.038 Uiso 1 1 calc R U . . .
H30C H 0.8367 0.4367 0.9904 0.038 Uiso 1 1 calc R U . . .
C29 C 0.9652(8) 0.5000(3) 0.8536(7) 0.030(2) Uani 1 1 d . . . . .
H29A H 0.9334 0.5345 0.8595 0.044 Uiso 1 1 calc R U . . .
H29B H 1.0426 0.5036 0.8424 0.044 Uiso 1 1 calc R U . . .
H29C H 0.9769 0.4805 0.9159 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5862(8) 0.7614(3) 0.4602(6) 0.0265(19) Uani 1 1 d . . . . .
H18 H 0.6246 0.7855 0.4301 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0935(7) 0.6346(3) 0.7488(6) 0.0240(18) Uani 1 1 d . . . . .
H25A H 0.1540 0.6141 0.8000 0.036 Uiso 1 1 calc R U . . .
H25B H 0.0167 0.6158 0.7265 0.036 Uiso 1 1 calc R U . . .
H25C H 0.0827 0.6680 0.7775 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0357(7) 0.6909(3) 0.5501(6) 0.0272(18) Uani 1 1 d . . . . .
H24A H 0.0357 0.7241 0.5840 0.041 Uiso 1 1 calc R U . . .
H24B H -0.0453 0.6758 0.5293 0.041 Uiso 1 1 calc R U . . .
H24C H 0.0595 0.6966 0.4906 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2111(8) 0.7706(3) 0.7322(7) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.1922 0.7844 0.6638 0.047 Uiso 1 1 calc R U . . .
H22B H 0.2382 0.7988 0.7811 0.047 Uiso 1 1 calc R U . . .
H22C H 0.1390 0.7545 0.7390 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 N6 2.140(5) . ?
Sn2 N4 2.178(6) . ?
Sn2 N5 2.336(6) . ?
Sn1 N1 2.126(5) . ?
Sn1 N3 2.191(5) . ?
Sn1 N2 2.254(6) . ?
Si4 N6 1.734(6) . ?
Si4 C25 1.866(8) . ?
Si4 C26 1.874(7) . ?
Si4 C24 1.876(8) . ?
Si2 N1 1.743(6) . ?
Si2 C30 1.876(8) . ?
Si2 C31 1.885(8) . ?
Si2 C32 1.890(8) . ?
Si1 N1 1.737(6) . ?
Si1 C27 1.864(8) . ?
Si1 C29 1.879(9) . ?
Si1 C28 1.893(8) . ?
Si3 N6 1.728(6) . ?
Si3 C21 1.866(8) . ?
Si3 C23 1.879(8) . ?
Si3 C22 1.892(8) . ?
N2 C1 1.338(9) . ?
N2 C5 1.370(9) . ?
N3 C6 1.386(9) . ?
N3 C8 1.457(9) . ?
N4 C14 1.365(9) . ?
N4 C13 1.468(9) . ?
N5 C20 1.326(9) . ?
N5 C16 1.340(9) . ?
C6 C7 1.352(10) . ?
C6 C5 1.484(10) . ?
C5 C4 1.397(10) . ?
C16 C17 1.401(10) . ?
C16 C14 1.483(10) . ?
C14 C15 1.372(10) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C4 C3 1.376(10) . ?
C4 H4A 0.9500 . ?
C17 C18 1.367(11) . ?
C17 H17 0.9500 . ?
C3 C2 1.400(10) . ?
C3 H3A 0.9500 . ?
C9 C10 1.528(10) . ?
C9 C8 1.540(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C13 1.527(9) . ?
C8 H8 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 C2 1.363(10) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 C10 1.520(10) . ?
C11 C12 1.521(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 C13 1.554(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13 1.0000 . ?
C20 C19 1.389(11) . ?
C20 H20 0.9500 . ?
C19 C18 1.385(12) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N6 Sn2 N4 103.1(2) . . ?
N6 Sn2 N5 94.9(2) . . ?
N4 Sn2 N5 71.7(2) . . ?
N1 Sn1 N3 103.7(2) . . ?
N1 Sn1 N2 97.4(2) . . ?
N3 Sn1 N2 73.1(2) . . ?
N6 Si4 C25 112.5(3) . . ?
N6 Si4 C26 114.1(3) . . ?
C25 Si4 C26 105.3(4) . . ?
N6 Si4 C24 112.0(3) . . ?
C25 Si4 C24 107.7(4) . . ?
C26 Si4 C24 104.7(4) . . ?
N1 Si2 C30 111.3(3) . . ?
N1 Si2 C31 111.2(3) . . ?
C30 Si2 C31 109.0(4) . . ?
N1 Si2 C32 115.5(3) . . ?
C30 Si2 C32 105.5(4) . . ?
C31 Si2 C32 103.9(4) . . ?
N1 Si1 C27 112.8(3) . . ?
N1 Si1 C29 112.5(3) . . ?
C27 Si1 C29 107.5(4) . . ?
N1 Si1 C28 112.5(3) . . ?
C27 Si1 C28 106.5(4) . . ?
C29 Si1 C28 104.5(4) . . ?
N6 Si3 C21 114.0(3) . . ?
N6 Si3 C23 111.6(3) . . ?
C21 Si3 C23 108.1(4) . . ?
N6 Si3 C22 112.0(3) . . ?
C21 Si3 C22 104.4(4) . . ?
C23 Si3 C22 106.2(4) . . ?
C1 N2 C5 120.0(6) . . ?
C1 N2 Sn1 123.0(5) . . ?
C5 N2 Sn1 116.8(4) . . ?
C6 N3 C8 117.1(5) . . ?
C6 N3 Sn1 119.8(4) . . ?
C8 N3 Sn1 122.0(4) . . ?
Si3 N6 Si4 119.9(3) . . ?
Si3 N6 Sn2 127.4(3) . . ?
Si4 N6 Sn2 112.6(3) . . ?
Si1 N1 Si2 119.1(3) . . ?
Si1 N1 Sn1 111.6(3) . . ?
Si2 N1 Sn1 129.2(3) . . ?
C14 N4 C13 115.1(6) . . ?
C14 N4 Sn2 116.0(5) . . ?
C13 N4 Sn2 124.3(4) . . ?
C20 N5 C16 120.8(6) . . ?
C20 N5 Sn2 125.1(5) . . ?
C16 N5 Sn2 113.3(4) . . ?
C7 C6 N3 127.1(7) . . ?
C7 C6 C5 119.2(6) . . ?
N3 C6 C5 113.7(6) . . ?
N2 C5 C4 118.6(6) . . ?
N2 C5 C6 116.0(6) . . ?
C4 C5 C6 125.3(6) . . ?
N5 C16 C17 119.6(7) . . ?
N5 C16 C14 115.8(6) . . ?
C17 C16 C14 124.6(7) . . ?
N4 C14 C15 128.0(7) . . ?
N4 C14 C16 114.6(6) . . ?
C15 C14 C16 117.4(6) . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C10 C9 C8 112.6(6) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C8 C13 110.9(5) . . ?
N3 C8 C9 110.7(6) . . ?
C13 C8 C9 109.6(6) . . ?
N3 C8 H8 108.5 . . ?
C13 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C1 C2 123.5(7) . . ?
N2 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 C12 109.0(6) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 C13 111.5(6) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C10 C9 111.3(6) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C13 C8 112.8(6) . . ?
N4 C13 C12 110.5(5) . . ?
C8 C13 C12 107.8(6) . . ?
N4 C13 H13 108.5 . . ?
C8 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
N5 C20 C19 122.7(8) . . ?
N5 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C18 C19 C20 116.8(7) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.335
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.185


_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_Comp_5
_database_code_depnum_ccdc_archive 'CCDC 1896344'
loop_
_audit_author_name
_audit_author_address
'Ravindra Raut'
;Indian Institute of Sceince Education and Research, Pune
India
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H72 N4 P4 Sn2'
_chemical_formula_weight         1450.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4508(7)
_cell_length_b                   11.1315(7)
_cell_length_c                   15.4211(10)
_cell_angle_alpha                81.375(4)
_cell_angle_beta                 75.530(4)
_cell_angle_gamma                81.525(4)
_cell_volume                     1706.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8529
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      66.93

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.072
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction wR(int) 0.938 before and 0.0737 after refinement. The ratio of Min/Max transmission is 0.87. Lambda/2 correction factor 0.0015
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19241
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         67.134
_diffrn_reflns_theta_full        67.134
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6039
_reflns_number_gt                5085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+4.0763P] 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         6039
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.43591(3) 0.62055(3) 0.06140(2) 0.01400(10) Uani 1 1 d . . . . .
P1 P 0.49050(11) 0.74773(10) 0.26195(7) 0.0146(2) Uani 1 1 d . . . . .
P2 P 0.04448(11) 0.29492(10) 0.16861(8) 0.0176(2) Uani 1 1 d . . . . .
N2 N 0.4621(4) 0.4162(3) 0.0840(2) 0.0140(7) Uani 1 1 d . . . . .
N1 N 0.6092(4) 0.5924(3) 0.1095(3) 0.0157(8) Uani 1 1 d . . . . .
C10 C 0.4253(4) 0.6050(4) 0.3206(3) 0.0148(9) Uani 1 1 d . . . . .
C9 C 0.6699(5) 0.7162(4) 0.2583(3) 0.0176(10) Uani 1 1 d . . . . .
C15 C 0.2964(5) 0.5913(4) 0.3167(3) 0.0183(10) Uani 1 1 d . . . . .
H15 H 0.2482 0.6537 0.2844 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3251(4) 0.2341(4) 0.1217(3) 0.0130(9) Uani 1 1 d . . . . .
C3 C 0.7052(4) 0.6792(4) 0.0945(3) 0.0176(9) Uani 1 1 d . . . . .
H3A H 0.6635 0.7612 0.0749 0.021 Uiso 1 1 calc R U . . .
H3B H 0.7813 0.6560 0.0449 0.021 Uiso 1 1 calc R U . . .
C29 C -0.0740(5) 0.1963(4) 0.1546(3) 0.0195(10) Uani 1 1 d . . . . .
C8 C 0.7210(5) 0.7284(4) 0.3315(3) 0.0235(11) Uani 1 1 d . . . . .
H8 H 0.6620 0.7489 0.3864 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2000(4) 0.1883(4) 0.1451(3) 0.0164(9) Uani 1 1 d . . . . .
C4 C 0.7575(5) 0.6870(4) 0.1776(3) 0.0175(10) Uani 1 1 d . . . . .
C35 C 0.0087(5) 0.2893(4) 0.2920(3) 0.0205(10) Uani 1 1 d . . . . .
C13 C 0.3081(5) 0.3964(4) 0.4056(3) 0.0236(11) Uani 1 1 d . . . . .
H13 H 0.2679 0.3254 0.4352 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4953(5) 0.5116(4) 0.3666(3) 0.0205(10) Uani 1 1 d . . . . .
H11 H 0.5838 0.5188 0.3691 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5514(4) 0.3846(4) 0.1484(3) 0.0171(9) Uani 1 1 d . . . . .
H2A H 0.5887 0.2975 0.1482 0.020 Uiso 1 1 calc R U . . .
H2B H 0.4998 0.3970 0.2102 0.020 Uiso 1 1 calc R U . . .
C22 C 0.3310(4) 0.3699(4) 0.1207(3) 0.0152(9) Uani 1 1 d . . . . .
H22A H 0.2685 0.4155 0.0852 0.018 Uiso 1 1 calc R U . . .
H22B H 0.2978 0.3902 0.1834 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1952(5) 0.0639(4) 0.1457(3) 0.0212(10) Uani 1 1 d . . . . .
H27 H 0.1112 0.0334 0.1607 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4301(5) 0.0283(4) 0.1015(3) 0.0176(10) Uani 1 1 d . . . . .
H25 H 0.5094 -0.0259 0.0862 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4377(4) 0.1519(4) 0.0994(3) 0.0158(9) Uani 1 1 d . . . . .
H24 H 0.5225 0.1810 0.0822 0.019 Uiso 1 1 calc R U . . .
C1 C 0.6634(5) 0.4648(4) 0.1209(3) 0.0177(10) Uani 1 1 d . . . . .
H1A H 0.7154 0.4517 0.1678 0.021 Uiso 1 1 calc R U . . .
H1B H 0.7237 0.4426 0.0636 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4331(4) 0.8484(4) 0.3521(3) 0.0179(10) Uani 1 1 d . . . . .
C12 C 0.4355(5) 0.4071(4) 0.4092(3) 0.0252(11) Uani 1 1 d . . . . .
H12 H 0.4833 0.3434 0.4408 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4475(5) 0.9716(4) 0.3285(3) 0.0243(11) Uani 1 1 d . . . . .
H21 H 0.4869 1.0000 0.2678 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1433(5) 0.1196(5) 0.2242(4) 0.0319(12) Uani 1 1 d . . . . .
H34 H -0.1404 0.1236 0.2848 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8919(5) 0.6680(4) 0.1727(3) 0.0260(11) Uani 1 1 d . . . . .
H5 H 0.9513 0.6456 0.1185 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3095(5) -0.0165(4) 0.1252(3) 0.0232(11) Uani 1 1 d . . . . .
H26 H 0.3045 -0.1015 0.1275 0.028 Uiso 1 1 calc R U . . .
C40 C -0.0892(5) 0.3775(4) 0.3315(3) 0.0244(11) Uani 1 1 d . . . . .
H40 H -0.1330 0.4368 0.2943 0.029 Uiso 1 1 calc R U . . .
C30 C -0.0819(5) 0.1897(5) 0.0677(4) 0.0296(12) Uani 1 1 d . . . . .
H30 H -0.0371 0.2433 0.0194 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0716(5) 0.2028(5) 0.3473(3) 0.0269(11) Uani 1 1 d . . . . .
H36 H 0.1393 0.1429 0.3215 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3707(5) 0.8096(5) 0.4408(3) 0.0243(11) Uani 1 1 d . . . . .
H17 H 0.3579 0.7258 0.4585 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8565(5) 0.7110(5) 0.3251(4) 0.0295(12) Uani 1 1 d . . . . .
H7 H 0.8905 0.7197 0.3752 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2378(5) 0.4872(4) 0.3596(3) 0.0234(11) Uani 1 1 d . . . . .
H14 H 0.1497 0.4789 0.3572 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9424(5) 0.6810(5) 0.2457(4) 0.0318(12) Uani 1 1 d . . . . .
H6 H 1.0357 0.6692 0.2408 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3270(5) 0.8934(5) 0.5035(4) 0.0333(13) Uani 1 1 d . . . . .
H18 H 0.2837 0.8665 0.5637 0.040 Uiso 1 1 calc R U . . .
C39 C -0.1231(5) 0.3795(5) 0.4237(4) 0.0296(12) Uani 1 1 d . . . . .
H39 H -0.1890 0.4405 0.4498 0.036 Uiso 1 1 calc R U . . .
C38 C -0.0607(5) 0.2923(5) 0.4777(4) 0.0310(12) Uani 1 1 d . . . . .
H38 H -0.0841 0.2930 0.5413 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4058(5) 1.0545(5) 0.3914(4) 0.0313(13) Uani 1 1 d . . . . .
H20 H 0.4183 1.1383 0.3743 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0359(5) 0.2038(5) 0.4398(4) 0.0311(12) Uani 1 1 d . . . . .
H37 H 0.0777 0.1435 0.4775 0.037 Uiso 1 1 calc R U . . .
C33 C -0.2166(6) 0.0372(5) 0.2050(5) 0.0498(18) Uani 1 1 d . . . . .
H33 H -0.2642 -0.0149 0.2529 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3457(5) 1.0140(5) 0.4796(4) 0.0352(14) Uani 1 1 d . . . . .
H19 H 0.3175 1.0700 0.5233 0.042 Uiso 1 1 calc R U . . .
C32 C -0.2217(6) 0.0298(5) 0.1193(6) 0.052(2) Uani 1 1 d . . . . .
H32 H -0.2716 -0.0279 0.1072 0.062 Uiso 1 1 calc R U . . .
C31 C -0.1549(6) 0.1052(6) 0.0501(5) 0.0478(17) Uani 1 1 d . . . . .
H31 H -0.1584 0.1000 -0.0102 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 N1 2.088(3) . ?
Sn1 N2 2.235(3) . ?
Sn1 N2 2.299(4) 2_665 ?
P1 C10 1.840(4) . ?
P1 C9 1.844(5) . ?
P1 C16 1.844(5) . ?
P2 C35 1.838(5) . ?
P2 C29 1.841(4) . ?
P2 C28 1.857(5) . ?
N2 C22 1.482(5) . ?
N2 C2 1.497(5) . ?
N2 Sn1 2.299(4) 2_665 ?
N1 C3 1.448(5) . ?
N1 C1 1.452(5) . ?
C10 C11 1.391(6) . ?
C10 C15 1.395(6) . ?
C9 C8 1.397(6) . ?
C9 C4 1.398(7) . ?
C15 C14 1.390(6) . ?
C15 H15 0.9500 . ?
C23 C24 1.384(6) . ?
C23 C28 1.417(6) . ?
C23 C22 1.519(6) . ?
C3 C4 1.532(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C29 C30 1.377(7) . ?
C29 C34 1.387(7) . ?
C8 C7 1.381(7) . ?
C8 H8 0.9500 . ?
C28 C27 1.391(6) . ?
C4 C5 1.373(7) . ?
C35 C36 1.391(7) . ?
C35 C40 1.398(7) . ?
C13 C12 1.370(7) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C11 C12 1.398(7) . ?
C11 H11 0.9500 . ?
C2 C1 1.514(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C27 C26 1.382(7) . ?
C27 H27 0.9500 . ?
C25 C26 1.367(7) . ?
C25 C24 1.385(6) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C16 C21 1.386(6) . ?
C16 C17 1.394(7) . ?
C12 H12 0.9500 . ?
C21 C20 1.386(7) . ?
C21 H21 0.9500 . ?
C34 C33 1.385(8) . ?
C34 H34 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C26 H26 0.9500 . ?
C40 C39 1.380(7) . ?
C40 H40 0.9500 . ?
C30 C31 1.391(8) . ?
C30 H30 0.9500 . ?
C36 C37 1.382(7) . ?
C36 H36 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C7 C6 1.379(8) . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C39 C38 1.381(8) . ?
C39 H39 0.9500 . ?
C38 C37 1.384(8) . ?
C38 H38 0.9500 . ?
C20 C19 1.385(8) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C33 C32 1.352(10) . ?
C33 H33 0.9500 . ?
C19 H19 0.9500 . ?
C32 C31 1.365(10) . ?
C32 H32 0.9500 . ?
C31 H31 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
N1 Sn1 N2 80.30(13) . . ?
N1 Sn1 N2 96.25(14) . 2_665 ?
N2 Sn1 N2 81.62(14) . 2_665 ?
C10 P1 C9 103.2(2) . . ?
C10 P1 C16 100.8(2) . . ?
C9 P1 C16 101.5(2) . . ?
C35 P2 C29 101.7(2) . . ?
C35 P2 C28 101.9(2) . . ?
C29 P2 C28 99.3(2) . . ?
C22 N2 C2 112.6(3) . . ?
C22 N2 Sn1 110.0(3) . . ?
C2 N2 Sn1 105.0(2) . . ?
C22 N2 Sn1 115.3(3) . 2_665 ?
C2 N2 Sn1 114.0(3) . 2_665 ?
Sn1 N2 Sn1 98.38(14) . 2_665 ?
C3 N1 C1 115.0(4) . . ?
C3 N1 Sn1 125.5(3) . . ?
C1 N1 Sn1 113.6(3) . . ?
C11 C10 C15 118.9(4) . . ?
C11 C10 P1 124.9(3) . . ?
C15 C10 P1 116.3(3) . . ?
C8 C9 C4 119.3(4) . . ?
C8 C9 P1 121.9(4) . . ?
C4 C9 P1 118.7(3) . . ?
C14 C15 C10 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C24 C23 C28 117.7(4) . . ?
C24 C23 C22 122.8(4) . . ?
C28 C23 C22 119.5(4) . . ?
N1 C3 C4 113.9(4) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C30 C29 C34 118.7(4) . . ?
C30 C29 P2 116.7(4) . . ?
C34 C29 P2 124.1(4) . . ?
C7 C8 C9 120.6(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C27 C28 C23 119.2(4) . . ?
C27 C28 P2 120.7(3) . . ?
C23 C28 P2 120.0(3) . . ?
C5 C4 C9 119.4(4) . . ?
C5 C4 C3 119.9(4) . . ?
C9 C4 C3 120.6(4) . . ?
C36 C35 C40 118.8(5) . . ?
C36 C35 P2 124.2(4) . . ?
C40 C35 P2 117.0(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C2 C1 109.8(3) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C22 C23 117.5(4) . . ?
N2 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
N2 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
N1 C1 C2 109.8(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C21 C16 C17 118.3(4) . . ?
C21 C16 P1 117.4(4) . . ?
C17 C16 P1 124.3(4) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C33 C34 C29 119.7(6) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C32 C33 C34 121.1(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?

_refine_diff_density_max         1.940
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.113


_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_Comp_3
_database_code_depnum_ccdc_archive 'CCDC 1913312'
loop_
_audit_author_name
_audit_author_address
'Ravindra Raut'
;Indian Institute of Sceince Education and Research, Pune
India
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H23 F6 N4 O6 S2 Sn'
_chemical_formula_weight         736.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.182(15)
_cell_length_b                   11.154(14)
_cell_length_c                   16.25(2)
_cell_angle_alpha                72.46(13)
_cell_angle_beta                 79.32(13)
_cell_angle_gamma                73.70(12)
_cell_volume                     1349(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4834
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      66.59

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.789
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction. wR2(int) was 0.1242 before and 0.079 after refinement.  The ratio of Min/Max transmission is 0.6478.
Referance Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focused sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12140
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         66.826
_diffrn_reflns_theta_full        66.826
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4728
_reflns_number_gt                3735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+7.0838P] 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         4728
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.61050(7) 0.11844(5) 0.31441(3) 0.02251(17) Uani 1 1 d . . . . .
S1 S 0.2113(2) 0.27130(19) 0.13905(12) 0.0271(4) Uani 1 1 d . . . . .
S2 S 0.5559(3) 0.74058(19) 0.42443(12) 0.0286(4) Uani 1 1 d . . . . .
F2 F -0.0155(6) 0.4944(5) 0.1091(3) 0.0394(12) Uani 1 1 d . . . . .
F1 F -0.0237(7) 0.3833(5) 0.2425(3) 0.0463(13) Uani 1 1 d . . . . .
F6 F 0.8892(7) 0.6902(6) 0.3935(4) 0.0498(14) Uani 1 1 d . . . . .
F3 F 0.1760(7) 0.4843(5) 0.1854(4) 0.0515(14) Uani 1 1 d . . . . .
O1 O 0.3070(7) 0.1987(6) 0.2127(4) 0.0345(13) Uani 1 1 d . . . . .
F5 F 0.7775(7) 0.5514(6) 0.3714(4) 0.0561(15) Uani 1 1 d . . . . .
O4 O 0.4369(8) 0.6597(6) 0.4528(4) 0.0399(15) Uani 1 1 d . . . . .
F4 F 0.7951(7) 0.5513(5) 0.5017(3) 0.0508(14) Uani 1 1 d . . . . .
O2 O 0.0855(8) 0.2124(6) 0.1267(4) 0.0394(14) Uani 1 1 d . . . . .
O3 O 0.3145(8) 0.3245(6) 0.0613(4) 0.0411(15) Uani 1 1 d . . . . .
N3 N 0.6807(8) 0.1835(6) 0.1667(4) 0.0233(13) Uani 1 1 d . . . . .
N4 N 0.5627(8) 0.3445(6) 0.2643(4) 0.0247(14) Uani 1 1 d . . . . .
O6 O 0.5646(8) 0.8079(6) 0.4859(4) 0.0441(16) Uani 1 1 d . . . . .
O5 O 0.5521(8) 0.8170(7) 0.3365(4) 0.0458(16) Uani 1 1 d . . . . .
N1 N 0.8531(8) 0.1371(6) 0.3631(4) 0.0246(14) Uani 1 1 d . . . . .
C15 C 0.7362(11) 0.3513(8) 0.0331(5) 0.0299(18) Uani 1 1 d . . . . .
H1A H 0.797440 0.278594 0.008572 0.045 Uiso 1 1 calc R U . . .
H1B H 0.813270 0.406964 0.028097 0.045 Uiso 1 1 calc R U . . .
H1C H 0.637357 0.401522 0.001358 0.045 Uiso 1 1 calc R U . . .
N2 N 0.8643(9) -0.0102(6) 0.2625(4) 0.0298(15) Uani 1 1 d . . . . .
C17 C 0.5700(10) 0.5288(8) 0.1440(5) 0.0275(17) Uani 1 1 d . . . . .
H00L H 0.601728 0.564257 0.084138 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6002(9) 0.3969(7) 0.1787(5) 0.0231(16) Uani 1 1 d . . . . .
C14 C 0.6762(9) 0.3008(7) 0.1263(5) 0.0233(16) Uani 1 1 d . . . . .
C4 C 1.1477(11) 0.0450(8) 0.3875(5) 0.0305(18) Uani 1 1 d . . . . .
H00O H 1.252431 -0.015085 0.377484 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0044(10) 0.0541(8) 0.3487(5) 0.0288(17) Uani 1 1 d . . . . .
C1 C 0.8417(10) 0.2125(8) 0.4160(5) 0.0275(17) Uani 1 1 d . . . . .
H00Q H 0.734916 0.269877 0.427085 0.033 Uiso 1 1 calc R U . . .
C2 C 0.9783(11) 0.2090(9) 0.4542(5) 0.0342(19) Uani 1 1 d . . . . .
H00R H 0.966273 0.264698 0.490236 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1802(11) -0.0960(9) 0.2560(7) 0.044(2) Uani 1 1 d . . . . .
H00A H 1.165466 -0.138812 0.214239 0.066 Uiso 1 1 calc R U . . .
H00B H 1.230958 -0.161391 0.305838 0.066 Uiso 1 1 calc R U . . .
H00C H 1.255920 -0.037437 0.228042 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4866(11) 0.4220(8) 0.3152(5) 0.0303(18) Uani 1 1 d . . . . .
H00T H 0.455966 0.384755 0.374872 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0105(11) -0.0205(8) 0.2859(5) 0.0300(18) Uani 1 1 d . . . . .
C19 C 0.4498(13) 0.5573(8) 0.2834(5) 0.038(2) Uani 1 1 d . . . . .
H00V H 0.396352 0.611573 0.320863 0.045 Uiso 1 1 calc R U . . .
C3 C 1.1363(12) 0.1239(9) 0.4405(5) 0.038(2) Uani 1 1 d . . . . .
H00W H 1.232549 0.120365 0.466815 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0821(11) 0.4137(8) 0.1716(5) 0.0324(18) Uani 1 1 d . . . . .
C18 C 0.4929(12) 0.6085(8) 0.1976(6) 0.036(2) Uani 1 1 d . . . . .
H00Y H 0.469796 0.699881 0.174479 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9062(14) -0.1584(9) 0.1614(7) 0.051(3) Uani 1 1 d . . . . .
H00Z H 1.007050 -0.217514 0.183091 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8211(14) -0.1742(9) 0.0933(6) 0.046(2) Uani 1 1 d . . . . .
H01A H 0.908123 -0.228071 0.059714 0.056 Uiso 1 1 calc R U . . .
H01B H 0.733875 -0.223825 0.122904 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8205(14) -0.0440(10) 0.1913(6) 0.046(2) Uani 1 1 d . . . . .
H011 H 0.708959 -0.066455 0.218016 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7660(12) 0.6266(9) 0.4228(6) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.6634(12) 0.0620(9) 0.0615(6) 0.041(2) Uani 1 1 d . . . . .
H01C H 0.543887 0.062260 0.087393 0.050 Uiso 1 1 calc R U . . .
H01D H 0.659885 0.138441 0.010702 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7367(15) -0.0562(10) 0.0311(7) 0.056(3) Uani 1 1 d . . . . .
H01E H 0.643486 -0.076561 0.010687 0.067 Uiso 1 1 calc R U . . .
H01F H 0.821454 -0.035929 -0.019882 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7589(16) 0.0757(9) 0.1265(6) 0.052(3) Uani 1 1 d . . . . .
H015 H 0.865854 0.098076 0.091865 0.063 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
Sn01 N3 2.301(7) . ?
Sn01 N2 2.343(8) . ?
Sn01 N4 2.345(7) . ?
Sn01 N1 2.350(7) . ?
S1 O2 1.438(7) . ?
S1 O3 1.448(6) . ?
S1 O1 1.452(6) . ?
S1 C21 1.810(9) . ?
S2 O5 1.428(7) . ?
S2 O4 1.432(7) . ?
S2 O6 1.440(6) . ?
S2 C22 1.830(10) . ?
F2 C21 1.352(10) . ?
F1 C21 1.324(10) . ?
F6 C22 1.329(11) . ?
F3 C21 1.330(10) . ?
F5 C22 1.327(10) . ?
F4 C22 1.326(10) . ?
N3 C14 1.268(10) . ?
N3 C13 1.473(11) . ?
N4 C20 1.325(10) . ?
N4 C16 1.350(10) . ?
N1 C1 1.348(10) . ?
N1 C5 1.351(11) . ?
C15 C14 1.490(10) . ?
C15 H1A 0.9800 . ?
C15 H1B 0.9800 . ?
C15 H1C 0.9800 . ?
N2 C6 1.287(11) . ?
N2 C8 1.450(11) . ?
C17 C16 1.375(11) . ?
C17 C18 1.377(12) . ?
C17 H00L 0.9500 . ?
C16 C14 1.497(11) . ?
C4 C3 1.380(12) . ?
C4 C5 1.397(11) . ?
C4 H00O 0.9500 . ?
C5 C6 1.485(12) . ?
C1 C2 1.361(12) . ?
C1 H00Q 0.9500 . ?
C2 C3 1.397(13) . ?
C2 H00R 0.9500 . ?
C7 C6 1.488(12) . ?
C7 H00A 0.9800 . ?
C7 H00B 0.9800 . ?
C7 H00C 0.9800 . ?
C20 C19 1.403(12) . ?
C20 H00T 0.9500 . ?
C19 C18 1.359(12) . ?
C19 H00V 0.9500 . ?
C3 H00W 0.9500 . ?
C18 H00Y 0.9500 . ?
C9 C8 1.450(13) . ?
C9 C10 1.487(14) . ?
C9 H00Z 0.9500 . ?
C10 C11 1.476(15) . ?
C10 H01A 0.9900 . ?
C10 H01B 0.9900 . ?
C8 C13 1.455(14) . ?
C8 H011 1.0000 . ?
C12 C11 1.477(12) . ?
C12 C13 1.490(13) . ?
C12 H01C 0.9900 . ?
C12 H01D 0.9900 . ?
C11 H01E 0.9900 . ?
C11 H01F 0.9900 . ?
C13 H015 1.0000 . ?

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
N3 Sn01 N2 65.8(3) . . ?
N3 Sn01 N4 68.6(2) . . ?
N2 Sn01 N4 118.9(3) . . ?
N3 Sn01 N1 100.1(3) . . ?
N2 Sn01 N1 67.9(3) . . ?
N4 Sn01 N1 82.9(3) . . ?
O2 S1 O3 115.9(4) . . ?
O2 S1 O1 114.6(4) . . ?
O3 S1 O1 114.3(4) . . ?
O2 S1 C21 103.1(4) . . ?
O3 S1 C21 103.2(4) . . ?
O1 S1 C21 103.3(4) . . ?
O5 S2 O4 114.9(4) . . ?
O5 S2 O6 115.1(4) . . ?
O4 S2 O6 114.4(4) . . ?
O5 S2 C22 103.1(4) . . ?
O4 S2 C22 104.3(4) . . ?
O6 S2 C22 103.0(4) . . ?
C14 N3 C13 122.9(7) . . ?
C14 N3 Sn01 122.4(5) . . ?
C13 N3 Sn01 113.9(5) . . ?
C20 N4 C16 119.2(7) . . ?
C20 N4 Sn01 122.4(5) . . ?
C16 N4 Sn01 118.2(5) . . ?
C1 N1 C5 118.8(7) . . ?
C1 N1 Sn01 122.3(5) . . ?
C5 N1 Sn01 118.1(5) . . ?
C14 C15 H1A 109.5 . . ?
C14 C15 H1B 109.5 . . ?
H1A C15 H1B 109.5 . . ?
C14 C15 H1C 109.5 . . ?
H1A C15 H1C 109.5 . . ?
H1B C15 H1C 109.5 . . ?
C6 N2 C8 131.1(8) . . ?
C6 N2 Sn01 122.1(6) . . ?
C8 N2 Sn01 105.5(6) . . ?
C16 C17 C18 118.8(7) . . ?
C16 C17 H00L 120.6 . . ?
C18 C17 H00L 120.6 . . ?
N4 C16 C17 121.5(7) . . ?
N4 C16 C14 114.8(6) . . ?
C17 C16 C14 123.7(7) . . ?
N3 C14 C15 126.7(7) . . ?
N3 C14 C16 115.7(6) . . ?
C15 C14 C16 117.6(7) . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H00O 120.2 . . ?
C5 C4 H00O 120.2 . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 C6 115.9(7) . . ?
C4 C5 C6 122.7(8) . . ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H00Q 118.9 . . ?
C2 C1 H00Q 118.9 . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H00R 119.9 . . ?
C3 C2 H00R 119.9 . . ?
C6 C7 H00A 109.5 . . ?
C6 C7 H00B 109.5 . . ?
H00A C7 H00B 109.5 . . ?
C6 C7 H00C 109.5 . . ?
H00A C7 H00C 109.5 . . ?
H00B C7 H00C 109.5 . . ?
N4 C20 C19 122.0(7) . . ?
N4 C20 H00T 119.0 . . ?
C19 C20 H00T 119.0 . . ?
N2 C6 C5 114.7(7) . . ?
N2 C6 C7 127.1(8) . . ?
C5 C6 C7 118.2(7) . . ?
C18 C19 C20 118.1(8) . . ?
C18 C19 H00V 121.0 . . ?
C20 C19 H00V 121.0 . . ?
C4 C3 C2 117.8(8) . . ?
C4 C3 H00W 121.1 . . ?
C2 C3 H00W 121.1 . . ?
F1 C21 F3 108.5(7) . . ?
F1 C21 F2 106.8(7) . . ?
F3 C21 F2 105.2(7) . . ?
F1 C21 S1 111.8(6) . . ?
F3 C21 S1 112.7(6) . . ?
F2 C21 S1 111.4(6) . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 H00Y 119.8 . . ?
C17 C18 H00Y 119.8 . . ?
C8 C9 C10 113.5(9) . . ?
C8 C9 H00Z 123.2 . . ?
C10 C9 H00Z 123.2 . . ?
C11 C10 C9 118.0(8) . . ?
C11 C10 H01A 107.8 . . ?
C9 C10 H01A 107.8 . . ?
C11 C10 H01B 107.8 . . ?
C9 C10 H01B 107.8 . . ?
H01A C10 H01B 107.1 . . ?
C9 C8 N2 125.8(9) . . ?
C9 C8 C13 117.8(9) . . ?
N2 C8 C13 107.9(8) . . ?
C9 C8 H011 99.8 . . ?
N2 C8 H011 99.8 . . ?
C13 C8 H011 99.8 . . ?
F4 C22 F5 108.2(7) . . ?
F4 C22 F6 108.0(8) . . ?
F5 C22 F6 108.0(7) . . ?
F4 C22 S2 111.2(6) . . ?
F5 C22 S2 111.0(6) . . ?
F6 C22 S2 110.3(6) . . ?
C11 C12 C13 114.6(8) . . ?
C11 C12 H01C 108.6 . . ?
C13 C12 H01C 108.6 . . ?
C11 C12 H01D 108.6 . . ?
C13 C12 H01D 108.6 . . ?
H01C C12 H01D 107.6 . . ?
C10 C11 C12 117.8(8) . . ?
C10 C11 H01E 107.9 . . ?
C12 C11 H01E 107.9 . . ?
C10 C11 H01F 107.9 . . ?
C12 C11 H01F 107.9 . . ?
H01E C11 H01F 107.2 . . ?
C8 C13 N3 111.2(8) . . ?
C8 C13 C12 114.7(9) . . ?
N3 C13 C12 116.8(9) . . ?
C8 C13 H015 104.1 . . ?
N3 C13 H015 104.1 . . ?
C12 C13 H015 104.1 . . ?

_refine_diff_density_max         1.320
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.155


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_Comp_4
_database_code_depnum_ccdc_archive 'CCDC 1913313'
loop_
_audit_author_name
_audit_author_address
'Ravindra Raut'
;Indian Institute of Sceince Education and Research, Pune
India
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H31 F3 N4 O3 S Si Sn'
_chemical_formula_weight         659.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.533(4)
_cell_length_b                   10.968(4)
_cell_length_c                   17.061(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.43(3)
_cell_angle_gamma                90
_cell_volume                     2746.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8240
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      66.68

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    9.004
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction. wR2(int) was 0.1259 beore and 0.0926 after Parameter refinement. The ratio of Min/Max transmission is 0.67521.
Referance: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28820
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         66.956
_diffrn_reflns_theta_full        66.956
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4857
_reflns_number_gt                3571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+17.8578P] 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         4857
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.36251(3) 0.37808(4) 0.42022(3) 0.01988(12) Uani 1 1 d . . . . .
S1 S 0.27096(11) 0.62966(19) 0.55994(11) 0.0293(4) Uani 1 1 d . . . . .
Si1 Si 0.20524(12) 0.49786(18) 0.20412(12) 0.0233(4) Uani 1 1 d . . . . .
F1 F 0.1179(3) 0.6690(5) 0.4156(3) 0.0523(14) Uani 1 1 d . . . . .
F2 F 0.1019(3) 0.5725(5) 0.5176(4) 0.0540(13) Uani 1 1 d . . . . .
O1 O 0.2777(3) 0.5156(5) 0.5218(3) 0.0360(13) Uani 1 1 d . . . . .
N2 N 0.2783(4) 0.2399(5) 0.4266(4) 0.0230(13) Uani 1 1 d . . . . .
N1 N 0.4574(4) 0.2270(5) 0.5120(3) 0.0230(13) Uani 1 1 d . . . . .
O3 O 0.3105(3) 0.7323(5) 0.5377(4) 0.0453(15) Uani 1 1 d . . . . .
F3 F 0.1295(3) 0.7651(5) 0.5300(4) 0.0574(14) Uani 1 1 d . . . . .
N4 N 0.3906(4) 0.2814(5) 0.3149(3) 0.0217(12) Uani 1 1 d . . . . .
O2 O 0.2898(4) 0.6239(6) 0.6510(3) 0.0494(15) Uani 1 1 d . . . . .
N3 N 0.2153(3) 0.3649(5) 0.2689(3) 0.0206(12) Uani 1 1 d . . . . .
C6 C 0.3127(4) 0.1293(7) 0.4668(4) 0.0216(14) Uani 1 1 d . . . . .
C5 C 0.4137(4) 0.1299(7) 0.5211(4) 0.0228(14) Uani 1 1 d . . . . .
C4 C 0.4623(5) 0.0382(6) 0.5822(4) 0.0260(16) Uani 1 1 d . . . . .
H4 H 0.431355 -0.030208 0.589731 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5551(5) 0.0489(7) 0.6310(5) 0.0308(18) Uani 1 1 d . . . . .
H3 H 0.588606 -0.012730 0.672410 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3378(5) 0.1820(6) 0.1762(4) 0.0254(16) Uani 1 1 d . . . . .
H17 H 0.288813 0.150268 0.124158 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1803(4) 0.2504(6) 0.3757(4) 0.0228(15) Uani 1 1 d . . . . .
H8 H 0.156385 0.174819 0.339503 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4761(5) 0.2750(7) 0.3252(5) 0.0289(17) Uani 1 1 d . . . . .
H20 H 0.524327 0.307975 0.377255 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3212(4) 0.2369(6) 0.2399(4) 0.0199(14) Uani 1 1 d . . . . .
C13 C 0.1559(4) 0.3595(6) 0.3139(4) 0.0211(14) Uani 1 1 d . . . . .
H13 H 0.171980 0.433121 0.352796 0.025 Uiso 1 1 calc R U . . .
C22 C 0.1053(5) 0.4787(7) 0.0922(4) 0.0290(17) Uani 1 1 d . . . . .
H22A H 0.089046 0.392236 0.081735 0.044 Uiso 1 1 calc R U . . .
H22B H 0.121333 0.508790 0.047027 0.044 Uiso 1 1 calc R U . . .
H22C H 0.053416 0.525203 0.089334 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4963(5) 0.2224(7) 0.2629(5) 0.0290(17) Uani 1 1 d . . . . .
H19 H 0.557093 0.220016 0.271111 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1933(4) 0.6310(7) 0.2655(4) 0.0302(16) Uani 1 1 d . . . . .
H21A H 0.134469 0.626745 0.266204 0.045 Uiso 1 1 calc R U . . .
H21B H 0.196565 0.706490 0.236325 0.045 Uiso 1 1 calc R U . . .
H21C H 0.242646 0.629899 0.326199 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2279(4) 0.2520(6) 0.2310(4) 0.0215(15) Uani 1 1 d . . . . .
C18 C 0.4257(5) 0.1733(7) 0.1885(5) 0.0301(17) Uani 1 1 d . . . . .
H18 H 0.437891 0.133502 0.145600 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5997(5) 0.1482(6) 0.6202(4) 0.0294(17) Uani 1 1 d . . . . .
H2 H 0.664010 0.155555 0.653295 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0517(4) 0.3666(7) 0.2545(4) 0.0301(16) Uani 1 1 d . . . . .
H12A H 0.037006 0.438309 0.215074 0.036 Uiso 1 1 calc R U . . .
H12B H 0.030646 0.292584 0.217270 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0025(4) 0.3770(8) 0.3115(5) 0.0351(17) Uani 1 1 d . . . . .
H11A H -0.064232 0.375307 0.273164 0.042 Uiso 1 1 calc R U . . .
H11B H 0.018148 0.455767 0.343521 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1655(5) 0.1672(7) 0.1894(5) 0.0337(18) Uani 1 1 d . . . . .
H15A H 0.105293 0.177158 0.181891 0.040 Uiso 1 1 calc R U . . .
H15B H 0.181059 0.096558 0.167031 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2654(5) 0.0262(7) 0.4618(4) 0.0308(17) Uani 1 1 d . . . . .
H7A H 0.200992 0.025189 0.427656 0.037 Uiso 1 1 calc R U . . .
H7B H 0.296678 -0.044989 0.492567 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1336(4) 0.2657(7) 0.4349(5) 0.0278(16) Uani 1 1 d . . . . .
H9A H 0.149550 0.196071 0.476293 0.033 Uiso 1 1 calc R U . . .
H9B H 0.155551 0.341366 0.470073 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3109(4) 0.5185(7) 0.1924(4) 0.0295(17) Uani 1 1 d . . . . .
H23A H 0.363750 0.521660 0.251076 0.044 Uiso 1 1 calc R U . . .
H23B H 0.306945 0.594811 0.160914 0.044 Uiso 1 1 calc R U . . .
H23C H 0.317736 0.449989 0.159058 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5489(4) 0.2371(7) 0.5600(4) 0.0258(16) Uani 1 1 d . . . . .
H1 H 0.578892 0.306535 0.552324 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0298(5) 0.2718(8) 0.3783(5) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.000708 0.283368 0.417079 0.047 Uiso 1 1 calc R U . . .
H10B H 0.007650 0.193872 0.346218 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1489(5) 0.6616(7) 0.5022(5) 0.037(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.095(6) . ?
Sn1 N4 2.311(5) . ?
Sn1 N1 2.323(5) . ?
S1 O1 1.437(5) . ?
S1 O3 1.438(6) . ?
S1 O2 1.438(5) . ?
S1 C24 1.826(8) . ?
Si1 N3 1.791(6) . ?
Si1 C21 1.859(7) . ?
Si1 C23 1.862(7) . ?
Si1 C22 1.874(7) . ?
F1 C24 1.324(9) . ?
F2 C24 1.348(9) . ?
N2 C6 1.381(9) . ?
N2 C8 1.446(8) . ?
N1 C5 1.335(9) . ?
N1 C1 1.353(8) . ?
F3 C24 1.326(9) . ?
N4 C20 1.343(8) . ?
N4 C16 1.356(8) . ?
N3 C14 1.455(8) . ?
N3 C13 1.501(8) . ?
C6 C7 1.355(10) . ?
C6 C5 1.490(8) . ?
C5 C4 1.404(9) . ?
C4 C3 1.372(10) . ?
C4 H4 0.9500 . ?
C3 C2 1.375(10) . ?
C3 H3 0.9500 . ?
C17 C18 1.373(10) . ?
C17 C16 1.375(9) . ?
C17 H17 0.9500 . ?
C8 C13 1.522(9) . ?
C8 C9 1.537(9) . ?
C8 H8 1.0000 . ?
C20 C19 1.379(10) . ?
C20 H20 0.9500 . ?
C16 C14 1.489(9) . ?
C13 C12 1.546(8) . ?
C13 H13 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 C18 1.378(10) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 C15 1.326(9) . ?
C18 H18 0.9500 . ?
C2 C1 1.384(9) . ?
C2 H2 0.9500 . ?
C12 C11 1.534(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.535(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C9 C10 1.535(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N4 94.9(2) . . ?
N2 Sn1 N1 73.0(2) . . ?
N4 Sn1 N1 83.19(19) . . ?
O1 S1 O3 115.0(3) . . ?
O1 S1 O2 115.3(4) . . ?
O3 S1 O2 114.9(4) . . ?
O1 S1 C24 102.7(3) . . ?
O3 S1 C24 103.4(4) . . ?
O2 S1 C24 103.1(4) . . ?
N3 Si1 C21 107.2(3) . . ?
N3 Si1 C23 109.9(3) . . ?
C21 Si1 C23 108.2(3) . . ?
N3 Si1 C22 109.0(3) . . ?
C21 Si1 C22 112.9(3) . . ?
C23 Si1 C22 109.5(3) . . ?
C6 N2 C8 117.4(5) . . ?
C6 N2 Sn1 121.9(4) . . ?
C8 N2 Sn1 119.9(4) . . ?
C5 N1 C1 120.6(6) . . ?
C5 N1 Sn1 114.5(4) . . ?
C1 N1 Sn1 124.7(5) . . ?
C20 N4 C16 119.1(6) . . ?
C20 N4 Sn1 119.9(5) . . ?
C16 N4 Sn1 120.9(4) . . ?
C14 N3 C13 117.1(5) . . ?
C14 N3 Si1 114.2(4) . . ?
C13 N3 Si1 116.8(4) . . ?
C7 C6 N2 127.4(6) . . ?
C7 C6 C5 119.4(7) . . ?
N2 C6 C5 113.2(6) . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 116.2(6) . . ?
C4 C5 C6 123.5(6) . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N2 C8 C13 110.2(5) . . ?
N2 C8 C9 112.1(5) . . ?
C13 C8 C9 108.4(5) . . ?
N2 C8 H8 108.7 . . ?
C13 C8 H8 108.7 . . ?
C9 C8 H8 108.7 . . ?
N4 C20 C19 122.3(7) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N4 C16 C17 120.9(6) . . ?
N4 C16 C14 116.2(6) . . ?
C17 C16 C14 122.9(6) . . ?
N3 C13 C8 110.9(5) . . ?
N3 C13 C12 117.2(5) . . ?
C8 C13 C12 110.7(5) . . ?
N3 C13 H13 105.7 . . ?
C8 C13 H13 105.7 . . ?
C12 C13 H13 105.7 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C19 C20 118.1(7) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C14 N3 126.8(6) . . ?
C15 C14 C16 119.3(6) . . ?
N3 C14 C16 113.8(5) . . ?
C17 C18 C19 120.1(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C11 C12 C13 110.1(5) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C11 C10 110.7(6) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C10 C9 C8 110.2(6) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C1 C2 121.2(7) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C9 C10 C11 111.2(6) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
F1 C24 F3 108.3(7) . . ?
F1 C24 F2 107.5(6) . . ?
F3 C24 F2 107.1(7) . . ?
F1 C24 S1 112.2(6) . . ?
F3 C24 S1 111.1(5) . . ?
F2 C24 S1 110.4(6) . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_Comp_2
_database_code_depnum_ccdc_archive 'CCDC 1913314'
loop_
_audit_author_name
_audit_author_address
'Ravindra Raut'
;Indian Institute of Sceince Education and Research, Pune
India
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73.50 H43 B2 F30 N4 Sn'
_chemical_formula_weight         1692.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   10.2239(8)
_cell_length_b                   15.6566(12)
_cell_length_c                   41.352(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.994(4)
_cell_angle_gamma                90
_cell_volume                     6583.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      66.70

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.311
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction. before refinement was wR2(int) 0.1168 then after refinement  wR2(int) 0.0953. The ratio of Min/Max Transmission is 0.7989
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84616
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         66.889
_diffrn_reflns_theta_full        66.889
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11636
_reflns_number_gt                9280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+4.7384P] 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         11636
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.031
_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
B1 B 0.3329(3) 0.5088(2) 0.30268(9) 0.0163(7) Uani 1 1 d . . . . .
B2 B 0.4722(4) 0.7689(2) 0.46737(9) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.3190(3) 0.8461(2) 0.32263(8) 0.0231(7) Uani 1 1 d . . . . .
H1 H 0.361026 0.899333 0.319833 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1842(3) 0.8407(2) 0.31578(9) 0.0275(8) Uani 1 1 d . . . . .
H2 H 0.134351 0.889162 0.308100 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1234(3) 0.7637(2) 0.32028(9) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.030395 0.758857 0.316506 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2000(3) 0.6930(2) 0.33046(8) 0.0235(7) Uani 1 1 d . . . . .
H4 H 0.159876 0.639334 0.333585 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3348(3) 0.7020(2) 0.33593(8) 0.0190(7) Uani 1 1 d . . . . .
C6 C 0.4238(3) 0.6277(2) 0.34615(7) 0.0175(7) Uani 1 1 d . . . . .
C7 C 0.3678(3) 0.5404(2) 0.34248(8) 0.0177(7) Uani 1 1 d . . . . .
H7A H 0.286056 0.538098 0.353335 0.021 Uiso 1 1 calc R U . . .
H7B H 0.430963 0.499503 0.353702 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6554(3) 0.6070(2) 0.37204(8) 0.0164(7) Uani 1 1 d . . . . .
H8 H 0.731437 0.618813 0.359326 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6582(3) 0.5107(2) 0.37911(8) 0.0175(7) Uani 1 1 d . . . . .
H9A H 0.589486 0.496067 0.393360 0.021 Uiso 1 1 calc R U . . .
H9B H 0.640359 0.478370 0.358550 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7935(3) 0.4868(2) 0.39581(8) 0.0208(7) Uani 1 1 d . . . . .
H10A H 0.860546 0.496845 0.380593 0.025 Uiso 1 1 calc R U . . .
H10B H 0.794499 0.425157 0.401197 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8296(3) 0.5382(2) 0.42686(8) 0.0210(7) Uani 1 1 d . . . . .
H11A H 0.920093 0.523416 0.436002 0.025 Uiso 1 1 calc R U . . .
H11B H 0.769096 0.522890 0.443150 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8210(3) 0.6344(2) 0.42020(8) 0.0203(7) Uani 1 1 d . . . . .
H12A H 0.839967 0.666353 0.440818 0.024 Uiso 1 1 calc R U . . .
H12B H 0.886860 0.651039 0.405436 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6832(3) 0.6563(2) 0.40466(7) 0.0154(6) Uani 1 1 d . . . . .
H13 H 0.618356 0.637009 0.419635 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6256(3) 0.7807(2) 0.45557(8) 0.0184(7) Uani 1 1 d . . . . .
H14A H 0.670506 0.826407 0.469016 0.022 Uiso 1 1 calc R U . . .
H14B H 0.674509 0.727053 0.460890 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6378(3) 0.8011(2) 0.42085(8) 0.0154(7) Uani 1 1 d . . . . .
C16 C 0.6187(3) 0.8919(2) 0.40957(7) 0.0158(6) Uani 1 1 d . . . . .
C17 C 0.6270(3) 0.9617(2) 0.43040(8) 0.0180(7) Uani 1 1 d . . . . .
H17 H 0.648883 0.953584 0.453086 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6031(3) 1.0433(2) 0.41801(8) 0.0227(7) Uani 1 1 d . . . . .
H18 H 0.606150 1.091229 0.432145 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5749(3) 1.0537(2) 0.38479(8) 0.0220(7) Uani 1 1 d . . . . .
H19 H 0.558220 1.108806 0.375635 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5717(3) 0.9819(2) 0.36528(8) 0.0215(7) Uani 1 1 d . . . . .
H20 H 0.555274 0.989077 0.342407 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4034(3) 0.5809(2) 0.28077(7) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.5406(3) 0.5856(2) 0.28325(8) 0.0192(7) Uani 1 1 d . . . . .
C23 C 0.6116(3) 0.6471(2) 0.26920(8) 0.0212(7) Uani 1 1 d . . . . .
C24 C 0.5463(3) 0.7099(2) 0.25084(9) 0.0245(7) Uani 1 1 d . . . . .
C25 C 0.4109(3) 0.7105(2) 0.24767(8) 0.0232(7) Uani 1 1 d . . . . .
C26 C 0.3438(3) 0.6473(2) 0.26213(8) 0.0179(7) Uani 1 1 d . . . . .
C27 C 0.3928(3) 0.4110(2) 0.29897(8) 0.0188(7) Uani 1 1 d . . . . .
C28 C 0.3693(3) 0.3480(2) 0.32124(9) 0.0238(8) Uani 1 1 d . . . . .
C29 C 0.4116(4) 0.2638(2) 0.31936(10) 0.0314(9) Uani 1 1 d . . . . .
C30 C 0.4790(3) 0.2388(2) 0.29398(11) 0.0344(10) Uani 1 1 d . . . . .
C31 C 0.5037(3) 0.2985(2) 0.27090(10) 0.0313(9) Uani 1 1 d . . . . .
C32 C 0.4597(3) 0.3812(2) 0.27367(9) 0.0238(8) Uani 1 1 d . . . . .
C33 C 0.1728(3) 0.4954(2) 0.29093(8) 0.0171(7) Uani 1 1 d . . . . .
C34 C 0.0710(3) 0.4853(2) 0.31034(8) 0.0186(7) Uani 1 1 d . . . . .
C35 C -0.0587(3) 0.4679(2) 0.29885(8) 0.0207(7) Uani 1 1 d . . . . .
C36 C -0.0933(3) 0.4602(2) 0.26612(8) 0.0204(7) Uani 1 1 d . . . . .
C37 C 0.0037(3) 0.4674(2) 0.24571(8) 0.0197(7) Uani 1 1 d . . . . .
C38 C 0.1307(3) 0.4833(2) 0.25798(8) 0.0185(7) Uani 1 1 d . . . . .
C39 C 0.4064(3) 0.6776(2) 0.45346(8) 0.0186(7) Uani 1 1 d . . . . .
C40 C 0.4746(3) 0.6013(2) 0.46069(8) 0.0213(7) Uani 1 1 d . . . . .
C41 C 0.4340(3) 0.5214(2) 0.44977(9) 0.0255(8) Uani 1 1 d . . . . .
C42 C 0.3177(4) 0.5129(2) 0.43045(9) 0.0288(8) Uani 1 1 d . . . . .
C43 C 0.2418(3) 0.5845(2) 0.42361(9) 0.0270(8) Uani 1 1 d . . . . .
C44 C 0.2848(3) 0.6636(2) 0.43564(9) 0.0233(7) Uani 1 1 d . . . . .
C45 C 0.4793(4) 0.7572(2) 0.50732(9) 0.0289(8) Uani 1 1 d . . . . .
C46 C 0.3629(4) 0.7463(2) 0.52117(10) 0.0367(10) Uani 1 1 d . . . . .
C47 C 0.3516(6) 0.7308(3) 0.55343(11) 0.0546(14) Uani 1 1 d . . . . .
C48 C 0.4635(7) 0.7266(3) 0.57490(10) 0.0581(16) Uani 1 1 d . . . . .
C49 C 0.5830(6) 0.7384(2) 0.56337(10) 0.0506(14) Uani 1 1 d . . . . .
C50 C 0.5881(5) 0.7513(2) 0.53013(9) 0.0375(10) Uani 1 1 d . . . . .
C51 C 0.3870(3) 0.8549(2) 0.45514(8) 0.0183(7) Uani 1 1 d . . . . .
C52 C 0.3652(3) 0.9250(2) 0.47473(8) 0.0176(7) Uani 1 1 d . . . . .
C53 C 0.3082(3) 1.0007(2) 0.46359(8) 0.0217(7) Uani 1 1 d . . . . .
C54 C 0.2702(3) 1.0120(2) 0.43087(8) 0.0202(7) Uani 1 1 d . . . . .
C55 C 0.2886(3) 0.9450(2) 0.41015(8) 0.0199(7) Uani 1 1 d . . . . .
C56 C 0.3446(3) 0.8702(2) 0.42257(8) 0.0184(7) Uani 1 1 d . . . . .
C57 C 0.9283(5) 1.0972(3) 0.44797(16) 0.0692(16) Uani 1 1 d . . . . .
H57A H 1.015329 1.117528 0.456906 0.104 Uiso 1 1 calc R U . . .
H57B H 0.870698 1.093489 0.465425 0.104 Uiso 1 1 calc R U . . .
H57C H 0.890573 1.137184 0.431295 0.104 Uiso 1 1 calc R U . . .
C58 C 0.9408(4) 1.0129(3) 0.43348(13) 0.0484(12) Uani 1 1 d . . . . .
C59 C 0.9610(4) 0.9389(3) 0.45349(12) 0.0468(12) Uani 1 1 d . . . . .
H59 H 0.964389 0.943739 0.476466 0.056 Uiso 1 1 calc R U . . .
C60 C 0.9338(3) 1.0020(3) 0.40016(11) 0.0360(10) Uani 1 1 d . . . . .
H60 H 0.919233 1.050331 0.386350 0.043 Uiso 1 1 calc R U . . .
C61 C 0.9753(4) 0.8613(3) 0.43948(11) 0.0427(11) Uani 1 1 d . . . . .
H61 H 0.989270 0.812404 0.453027 0.051 Uiso 1 1 calc R U . . .
C62 C 0.9477(4) 0.9208(3) 0.38626(13) 0.0483(12) Uani 1 1 d . . . . .
H62 H 0.941346 0.915134 0.363274 0.058 Uiso 1 1 calc R U . . .
C63 C 0.9699(4) 0.8510(3) 0.40520(13) 0.0503(13) Uani 1 1 d . . . . .
H63 H 0.981634 0.796400 0.395876 0.060 Uiso 1 1 calc R U . . .
C64 C 0.5271(7) 0.7833(3) 0.12981(16) 0.085(2) Uani 1 1 d . . . . .
H64A H 0.460560 0.821237 0.137455 0.127 Uiso 1 1 calc R U . . .
H64B H 0.499869 0.766260 0.107309 0.127 Uiso 1 1 calc R U . . .
H64C H 0.611524 0.813397 0.130818 0.127 Uiso 1 1 calc R U . . .
C65 C 0.5416(5) 0.7050(3) 0.15110(12) 0.0483(12) Uani 1 1 d . . . . .
C66 C 0.6659(4) 0.6760(4) 0.16446(13) 0.0564(14) Uani 1 1 d . . . . .
H66 H 0.742699 0.706475 0.160311 0.068 Uiso 1 1 calc R U . . .
C67 C 0.6769(5) 0.6029(4) 0.18373(13) 0.0586(14) Uani 1 1 d . . . . .
H67 H 0.761279 0.583789 0.192603 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5683(5) 0.5589(3) 0.18992(11) 0.0538(12) Uani 1 1 d . . . . .
H68 H 0.576417 0.508669 0.202873 0.065 Uiso 1 1 calc R U . . .
C69 C 0.4469(5) 0.5872(3) 0.17742(11) 0.0488(12) Uani 1 1 d . . . . .
H69 H 0.370544 0.557047 0.182199 0.059 Uiso 1 1 calc R U . . .
C70 C 0.4338(4) 0.6585(3) 0.15806(11) 0.0449(11) Uani 1 1 d . . . . .
H70 H 0.348518 0.676183 0.149277 0.054 Uiso 1 1 calc R U . . .
C71 C 0.1123(4) 0.4647(3) 0.48961(9) 0.0389(10) Uani 1 1 d . . . . .
H71 H 0.189623 0.440838 0.482427 0.047 Uiso 1 1 calc R U . . .
C72 C -0.0043(4) 0.5874(3) 0.50662(9) 0.0390(10) Uani 1 1 d . . . . .
C73 C -0.0177(8) 0.6737(5) 0.5144(2) 0.041(2) Uani 0.5 1 d . . P . .
H73A H 0.014680 0.709105 0.497392 0.061 Uiso 1 1 calc R U . . .
H73B H 0.033350 0.685785 0.535273 0.061 Uiso 1 1 calc R U . . .
H73C H -0.110670 0.686572 0.515949 0.061 Uiso 1 1 calc R U . . .
C02L C 0.1070(4) 0.5512(3) 0.49629(9) 0.0396(10) Uani 1 1 d . . . . .
H02L H 0.181240 0.586136 0.493728 0.048 Uiso 1 1 calc R U . . .
F1 F 0.61150(16) 0.52726(12) 0.30185(4) 0.0221(4) Uani 1 1 d . . . . .
F2 F 0.74388(17) 0.64503(13) 0.27300(5) 0.0301(5) Uani 1 1 d . . . . .
F3 F 0.61382(19) 0.77087(13) 0.23652(5) 0.0350(5) Uani 1 1 d . . . . .
F4 F 0.34576(19) 0.77273(13) 0.23030(5) 0.0327(5) Uani 1 1 d . . . . .
F5 F 0.21108(17) 0.65439(12) 0.25804(5) 0.0239(4) Uani 1 1 d . . . . .
F6 F 0.48603(18) 0.43418(13) 0.24891(5) 0.0276(5) Uani 1 1 d . . . . .
F7 F 0.5674(2) 0.27499(15) 0.24539(6) 0.0441(6) Uani 1 1 d . . . . .
F8 F 0.5181(2) 0.15728(14) 0.29161(7) 0.0509(7) Uani 1 1 d . . . . .
F9 F 0.3852(2) 0.20553(13) 0.34190(6) 0.0437(6) Uani 1 1 d . . . . .
F10 F 0.29903(19) 0.36621(13) 0.34626(5) 0.0287(5) Uani 1 1 d . . . . .
F11 F 0.21997(17) 0.48630(13) 0.23590(4) 0.0236(4) Uani 1 1 d . . . . .
F12 F -0.02896(18) 0.45754(14) 0.21320(4) 0.0295(5) Uani 1 1 d . . . . .
F13 F -0.21820(17) 0.44402(14) 0.25426(5) 0.0290(5) Uani 1 1 d . . . . .
F14 F -0.14873(17) 0.45894(15) 0.31997(5) 0.0313(5) Uani 1 1 d . . . . .
F15 F 0.09133(17) 0.49288(13) 0.34330(4) 0.0258(4) Uani 1 1 d . . . . .
F16 F 0.59112(18) 0.60262(12) 0.47943(5) 0.0253(4) Uani 1 1 d . . . . .
F17 F 0.5091(2) 0.45198(12) 0.45721(5) 0.0329(5) Uani 1 1 d . . . . .
F18 F 0.2760(2) 0.43680(13) 0.41854(6) 0.0380(5) Uani 1 1 d . . . . .
F19 F 0.12436(19) 0.57828(14) 0.40557(5) 0.0366(5) Uani 1 1 d . . . . .
F20 F 0.19754(18) 0.72808(13) 0.42986(5) 0.0289(5) Uani 1 1 d . . . . .
F21 F 0.2470(2) 0.75292(14) 0.50153(6) 0.0407(6) Uani 1 1 d . . . . .
F22 F 0.2333(3) 0.71906(17) 0.56440(7) 0.0725(10) Uani 1 1 d . . . . .
F23 F 0.4533(4) 0.71033(17) 0.60645(6) 0.0838(12) Uani 1 1 d . . . . .
F24 F 0.6937(4) 0.73536(15) 0.58371(6) 0.0694(10) Uani 1 1 d . . . . .
F25 F 0.7112(2) 0.75756(14) 0.52116(5) 0.0417(6) Uani 1 1 d . . . . .
F26 F 0.36514(17) 0.80922(12) 0.40010(4) 0.0214(4) Uani 1 1 d . . . . .
F27 F 0.25583(17) 0.95453(13) 0.37797(4) 0.0252(4) Uani 1 1 d . . . . .
F28 F 0.22108(18) 1.08664(12) 0.41953(5) 0.0281(5) Uani 1 1 d . . . . .
F29 F 0.28926(19) 1.06425(12) 0.48455(5) 0.0278(4) Uani 1 1 d . . . . .
F30 F 0.40315(18) 0.92360(12) 0.50729(4) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.3924(2) 0.77870(17) 0.33310(6) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.5416(2) 0.65154(16) 0.35516(6) 0.0151(5) Uani 1 1 d . . . . .
N3 N 0.6629(2) 0.74854(16) 0.39828(6) 0.0149(5) Uani 1 1 d . . . . .
N4 N 0.5906(2) 0.90269(17) 0.37703(6) 0.0176(6) Uani 1 1 d . . . . .
Sn1 Sn 0.62001(2) 0.78356(2) 0.34488(2) 0.01657(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
B1 C21 1.659(5) . ?
B1 C27 1.662(5) . ?
B1 C33 1.671(4) . ?
B1 C7 1.720(5) . ?
B2 C51 1.653(5) . ?
B2 C45 1.656(5) . ?
B2 C39 1.658(5) . ?
B2 C14 1.700(5) . ?
C1 N1 1.341(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.347(4) . ?
C5 C6 1.510(4) . ?
C6 N2 1.279(4) . ?
C6 C7 1.483(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.470(4) . ?
C8 C9 1.535(4) . ?
C8 C13 1.554(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.479(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.489(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.290(4) . ?
C15 C16 1.503(4) . ?
C16 N4 1.357(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 N4 1.338(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.396(4) . ?
C21 C22 1.397(4) . ?
C22 F1 1.355(4) . ?
C22 C23 1.371(5) . ?
C23 F2 1.346(4) . ?
C23 C24 1.373(5) . ?
C24 F3 1.350(4) . ?
C24 C25 1.377(5) . ?
C25 F4 1.345(4) . ?
C25 C26 1.376(5) . ?
C26 F5 1.354(3) . ?
C27 C28 1.388(5) . ?
C27 C32 1.389(5) . ?
C28 F10 1.350(4) . ?
C28 C29 1.392(5) . ?
C29 F9 1.351(4) . ?
C29 C30 1.371(6) . ?
C30 F8 1.345(4) . ?
C30 C31 1.378(6) . ?
C31 F7 1.347(4) . ?
C31 C32 1.379(5) . ?
C32 F6 1.367(4) . ?
C33 C34 1.388(4) . ?
C33 C38 1.398(4) . ?
C34 F15 1.362(4) . ?
C34 C35 1.388(4) . ?
C35 F14 1.341(4) . ?
C35 C36 1.368(5) . ?
C36 F13 1.343(3) . ?
C36 C37 1.373(5) . ?
C37 F12 1.360(4) . ?
C37 C38 1.367(4) . ?
C38 F11 1.357(4) . ?
C39 C44 1.395(5) . ?
C39 C40 1.399(5) . ?
C40 F16 1.352(4) . ?
C40 C41 1.379(5) . ?
C41 F17 1.348(4) . ?
C41 C42 1.368(5) . ?
C42 F18 1.342(4) . ?
C42 C43 1.374(5) . ?
C43 F19 1.349(4) . ?
C43 C44 1.389(5) . ?
C44 F20 1.352(4) . ?
C45 C46 1.384(6) . ?
C45 C50 1.384(6) . ?
C46 F21 1.369(5) . ?
C46 C47 1.373(6) . ?
C47 F22 1.349(6) . ?
C47 C48 1.374(8) . ?
C48 F23 1.344(5) . ?
C48 C49 1.370(8) . ?
C49 F24 1.339(6) . ?
C49 C50 1.396(6) . ?
C50 F25 1.352(5) . ?
C51 C56 1.392(5) . ?
C51 C52 1.395(4) . ?
C52 F30 1.362(4) . ?
C52 C53 1.379(5) . ?
C53 F29 1.347(4) . ?
C53 C54 1.380(5) . ?
C54 F28 1.338(4) . ?
C54 C55 1.380(5) . ?
C55 F27 1.346(4) . ?
C55 C56 1.379(5) . ?
C56 F26 1.363(4) . ?
C57 C58 1.461(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.383(6) . ?
C58 C59 1.427(6) . ?
C59 C61 1.361(6) . ?
C59 H59 0.9500 . ?
C60 C62 1.408(6) . ?
C60 H60 0.9500 . ?
C61 C63 1.422(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.351(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.508(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.376(6) . ?
C65 C66 1.406(7) . ?
C66 C67 1.392(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.354(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.368(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.373(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C02L 1.384(6) . ?
C71 C72 1.395(6) 3_566 ?
C71 H71 0.9500 . ?
C72 C02L 1.379(6) . ?
C72 C73 1.399(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C02L H02L 0.9500 . ?
N1 Sn1 2.328(3) . ?
N2 Sn1 2.273(3) . ?
N3 Sn1 2.273(3) . ?
N4 Sn1 2.328(3) . ?

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
C21 B1 C27 113.0(3) . . ?
C21 B1 C33 113.3(3) . . ?
C27 B1 C33 102.5(2) . . ?
C21 B1 C7 105.5(2) . . ?
C27 B1 C7 108.2(2) . . ?
C33 B1 C7 114.4(3) . . ?
C51 B2 C45 111.3(3) . . ?
C51 B2 C39 114.5(3) . . ?
C45 B2 C39 103.0(3) . . ?
C51 B2 C14 107.2(3) . . ?
C45 B2 C14 110.6(3) . . ?
C39 B2 C14 110.3(3) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 121.9(3) . . ?
N2 C6 C7 129.8(3) . . ?
N2 C6 C5 112.2(3) . . ?
C7 C6 C5 117.9(3) . . ?
C6 C7 B1 113.7(3) . . ?
C6 C7 H7A 108.8 . . ?
B1 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
B1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C9 123.7(2) . . ?
N2 C8 C13 103.9(2) . . ?
C9 C8 C13 108.9(3) . . ?
N2 C8 H8 106.4 . . ?
C9 C8 H8 106.4 . . ?
C13 C8 H8 106.4 . . ?
C10 C9 C8 109.0(3) . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 C11 112.2(3) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 109.2(3) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 113.6(3) . . ?
N3 C13 C8 108.7(2) . . ?
C12 C13 C8 109.4(2) . . ?
N3 C13 H13 108.3 . . ?
C12 C13 H13 108.3 . . ?
C8 C13 H13 108.3 . . ?
C15 C14 B2 118.2(3) . . ?
C15 C14 H14A 107.8 . . ?
B2 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
B2 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
N3 C15 C14 127.1(3) . . ?
N3 C15 C16 114.1(3) . . ?
C14 C15 C16 118.8(3) . . ?
N4 C16 C17 120.7(3) . . ?
N4 C16 C15 115.6(3) . . ?
C17 C16 C15 123.7(3) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N4 C20 C19 123.2(3) . . ?
N4 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C26 C21 C22 112.2(3) . . ?
C26 C21 B1 128.2(3) . . ?
C22 C21 B1 119.1(3) . . ?
F1 C22 C23 116.0(3) . . ?
F1 C22 C21 118.7(3) . . ?
C23 C22 C21 125.3(3) . . ?
F2 C23 C22 120.3(3) . . ?
F2 C23 C24 120.4(3) . . ?
C22 C23 C24 119.3(3) . . ?
F3 C24 C23 120.5(3) . . ?
F3 C24 C25 120.6(3) . . ?
C23 C24 C25 118.9(3) . . ?
F4 C25 C26 120.8(3) . . ?
F4 C25 C24 119.5(3) . . ?
C26 C25 C24 119.7(3) . . ?
F5 C26 C25 115.2(3) . . ?
F5 C26 C21 120.3(3) . . ?
C25 C26 C21 124.5(3) . . ?
C28 C27 C32 113.2(3) . . ?
C28 C27 B1 120.2(3) . . ?
C32 C27 B1 126.5(3) . . ?
F10 C28 C27 120.1(3) . . ?
F10 C28 C29 115.9(3) . . ?
C27 C28 C29 124.0(3) . . ?
F9 C29 C30 119.2(3) . . ?
F9 C29 C28 121.0(4) . . ?
C30 C29 C28 119.8(4) . . ?
F8 C30 C29 120.2(4) . . ?
F8 C30 C31 121.1(4) . . ?
C29 C30 C31 118.7(3) . . ?
F7 C31 C30 119.7(3) . . ?
F7 C31 C32 120.7(4) . . ?
C30 C31 C32 119.6(4) . . ?
F6 C32 C31 114.6(3) . . ?
F6 C32 C27 120.7(3) . . ?
C31 C32 C27 124.7(4) . . ?
C34 C33 C38 112.0(3) . . ?
C34 C33 B1 128.1(3) . . ?
C38 C33 B1 119.5(3) . . ?
F15 C34 C33 121.6(3) . . ?
F15 C34 C35 113.5(3) . . ?
C33 C34 C35 124.9(3) . . ?
F14 C35 C36 120.7(3) . . ?
F14 C35 C34 119.6(3) . . ?
C36 C35 C34 119.7(3) . . ?
F13 C36 C35 121.1(3) . . ?
F13 C36 C37 120.8(3) . . ?
C35 C36 C37 118.1(3) . . ?
F12 C37 C38 120.9(3) . . ?
F12 C37 C36 118.7(3) . . ?
C38 C37 C36 120.4(3) . . ?
F11 C38 C37 115.8(3) . . ?
F11 C38 C33 119.4(3) . . ?
C37 C38 C33 124.8(3) . . ?
C44 C39 C40 112.0(3) . . ?
C44 C39 B2 128.8(3) . . ?
C40 C39 B2 119.2(3) . . ?
F16 C40 C41 114.7(3) . . ?
F16 C40 C39 119.9(3) . . ?
C41 C40 C39 125.3(3) . . ?
F17 C41 C42 119.7(3) . . ?
F17 C41 C40 120.8(3) . . ?
C42 C41 C40 119.5(3) . . ?
F18 C42 C41 121.6(3) . . ?
F18 C42 C43 119.8(3) . . ?
C41 C42 C43 118.6(3) . . ?
F19 C43 C42 120.4(3) . . ?
F19 C43 C44 119.5(3) . . ?
C42 C43 C44 120.2(3) . . ?
F20 C44 C43 115.2(3) . . ?
F20 C44 C39 120.7(3) . . ?
C43 C44 C39 124.1(3) . . ?
C46 C45 C50 112.0(4) . . ?
C46 C45 B2 118.4(3) . . ?
C50 C45 B2 129.5(4) . . ?
F21 C46 C47 115.8(4) . . ?
F21 C46 C45 118.3(3) . . ?
C47 C46 C45 125.9(5) . . ?
F22 C47 C46 121.4(5) . . ?
F22 C47 C48 119.4(4) . . ?
C46 C47 C48 119.2(5) . . ?
F23 C48 C49 121.7(5) . . ?
F23 C48 C47 119.5(5) . . ?
C49 C48 C47 118.8(4) . . ?
F24 C49 C48 120.2(4) . . ?
F24 C49 C50 120.5(5) . . ?
C48 C49 C50 119.3(5) . . ?
F25 C50 C45 120.8(4) . . ?
F25 C50 C49 114.4(4) . . ?
C45 C50 C49 124.8(5) . . ?
C56 C51 C52 112.0(3) . . ?
C56 C51 B2 122.5(3) . . ?
C52 C51 B2 125.0(3) . . ?
F30 C52 C53 114.2(3) . . ?
F30 C52 C51 121.0(3) . . ?
C53 C52 C51 124.7(3) . . ?
F29 C53 C52 120.3(3) . . ?
F29 C53 C54 119.4(3) . . ?
C52 C53 C54 120.2(3) . . ?
F28 C54 C53 120.9(3) . . ?
F28 C54 C55 121.1(3) . . ?
C53 C54 C55 118.0(3) . . ?
F27 C55 C56 120.9(3) . . ?
F27 C55 C54 119.5(3) . . ?
C56 C55 C54 119.5(3) . . ?
F26 C56 C55 115.3(3) . . ?
F26 C56 C51 119.0(3) . . ?
C55 C56 C51 125.6(3) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 117.9(4) . . ?
C60 C58 C57 121.5(5) . . ?
C59 C58 C57 120.6(5) . . ?
C61 C59 C58 119.6(5) . . ?
C61 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C58 C60 C62 121.4(4) . . ?
C58 C60 H60 119.3 . . ?
C62 C60 H60 119.3 . . ?
C59 C61 C63 122.1(4) . . ?
C59 C61 H61 119.0 . . ?
C63 C61 H61 119.0 . . ?
C63 C62 C60 120.8(5) . . ?
C63 C62 H62 119.6 . . ?
C60 C62 H62 119.6 . . ?
C62 C63 C61 118.2(5) . . ?
C62 C63 H63 120.9 . . ?
C61 C63 H63 120.9 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.2(5) . . ?
C70 C65 C64 121.3(5) . . ?
C66 C65 C64 121.4(5) . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.6(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 120.9(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 121.4(4) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C02L C71 C72 120.2(4) . 3_566 ?
C02L C71 H71 119.9 . . ?
C72 C71 H71 119.9 3_566 . ?
C02L C72 C71 118.9(4) . 3_566 ?
C02L C72 C73 124.9(5) . . ?
C71 C72 C73 116.2(5) 3_566 . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C02L C71 120.9(4) . . ?
C72 C02L H02L 119.5 . . ?
C71 C02L H02L 119.5 . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Sn1 123.8(2) . . ?
C5 N1 Sn1 116.6(2) . . ?
C6 N2 C8 132.4(3) . . ?
C6 N2 Sn1 123.4(2) . . ?
C8 N2 Sn1 104.07(17) . . ?
C15 N3 C13 121.9(3) . . ?
C15 N3 Sn1 121.1(2) . . ?
C13 N3 Sn1 114.71(18) . . ?
C20 N4 C16 118.9(3) . . ?
C20 N4 Sn1 123.9(2) . . ?
C16 N4 Sn1 116.1(2) . . ?
N3 Sn1 N2 68.59(9) . . ?
N3 Sn1 N1 106.40(9) . . ?
N2 Sn1 N1 69.20(9) . . ?
N3 Sn1 N4 70.23(9) . . ?
N2 Sn1 N4 123.53(9) . . ?
N1 Sn1 N4 87.69(9) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.080


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
