# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2356897'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H26 N P'
_chemical_formula_sum            'C15 H26 N P'
_chemical_formula_weight         251.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   14.148(2)
_cell_length_b                   13.096(2)
_cell_length_c                   17.636(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.84(2)
_cell_angle_gamma                90
_cell_volume                     3127.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4854
_cell_measurement_theta_min      2.681
_cell_measurement_theta_max      25.0235

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.322
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570820
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            202500
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5542
_reflns_number_gt                5226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+1.1185P] 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         5542
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
N2 N 0.13713(12) 0.00904(12) 0.26311(10) 0.0244(4) Uani 1 1 d . . . . .
P1 P 0.26360(4) 0.47318(4) 0.26188(3) 0.02478(16) Uani 1 1 d . . . . .
P2 P 0.23503(4) -0.03914(4) 0.25699(3) 0.02170(15) Uani 1 1 d . . . . .
C1 C 0.24142(19) 0.34486(18) 0.2267(2) 0.0547(7) Uani 1 1 d . . . . .
H1A H 0.237306 0.342640 0.170260 0.082 Uiso 1 1 calc R U . . .
H1B H 0.179154 0.320560 0.234022 0.082 Uiso 1 1 calc R U . . .
H1C H 0.295657 0.301020 0.256428 0.082 Uiso 1 1 calc R U . . .
N1 N 0.36627(12) 0.50633(11) 0.25410(10) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.2504(2) 0.4695(2) 0.36064(15) 0.0541(7) Uani 1 1 d . . . . .
H2A H 0.184327 0.444706 0.358361 0.081 Uiso 1 1 calc R U . . .
H2B H 0.259626 0.538335 0.383453 0.081 Uiso 1 1 calc R U . . .
H2C H 0.300211 0.423572 0.393708 0.081 Uiso 1 1 calc R U . . .
C3 C 0.15794(17) 0.5465(2) 0.20836(15) 0.0442(6) Uani 1 1 d . . . . .
H3A H 0.098582 0.519267 0.219110 0.066 Uiso 1 1 calc R U . . .
H3B H 0.150499 0.542143 0.151448 0.066 Uiso 1 1 calc R U . . .
H3C H 0.167120 0.617956 0.225325 0.066 Uiso 1 1 calc R U . . .
C4 C 0.40584(13) 0.60281(13) 0.24847(11) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.46684(14) 0.65172(14) 0.31672(12) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.51097(14) 0.74508(15) 0.30868(12) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.551597 0.778002 0.354602 0.033 Uiso 1 1 calc R U . . .
C7 C 0.49687(15) 0.79072(14) 0.23533(13) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.525922 0.855041 0.231017 0.036 Uiso 1 1 calc R U . . .
C8 C 0.43963(15) 0.74089(15) 0.16834(13) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.431372 0.770949 0.117811 0.034 Uiso 1 1 calc R U . . .
C9 C 0.39376(14) 0.64757(14) 0.17323(12) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.49029(15) 0.60088(16) 0.39727(12) 0.0282(4) Uani 1 1 d . . . . .
H10 H 0.440265 0.545815 0.393861 0.034 Uiso 1 1 calc R U . . .
C11 C 0.59180(18) 0.54999(19) 0.41682(13) 0.0418(6) Uani 1 1 d . . . . .
H11A H 0.605138 0.514317 0.467677 0.063 Uiso 1 1 calc R U . . .
H11B H 0.642524 0.602147 0.420183 0.063 Uiso 1 1 calc R U . . .
H11C H 0.592779 0.500901 0.375112 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4852(2) 0.6727(2) 0.46369(14) 0.0482(6) Uani 1 1 d . . . . .
H12A H 0.503138 0.635458 0.514067 0.072 Uiso 1 1 calc R U . . .
H12B H 0.417834 0.699298 0.453049 0.072 Uiso 1 1 calc R U . . .
H12C H 0.531166 0.729505 0.466786 0.072 Uiso 1 1 calc R U . . .
C13 C 0.33633(15) 0.59441(16) 0.09711(12) 0.0288(4) Uani 1 1 d . . . . .
H13 H 0.302516 0.533929 0.112153 0.035 Uiso 1 1 calc R U . . .
C14 C 0.40756(17) 0.55471(17) 0.05256(13) 0.0352(5) Uani 1 1 d . . . . .
H14A H 0.370067 0.518662 0.004569 0.053 Uiso 1 1 calc R U . . .
H14B H 0.455215 0.507791 0.086766 0.053 Uiso 1 1 calc R U . . .
H14C H 0.442833 0.612372 0.037922 0.053 Uiso 1 1 calc R U . . .
C15 C 0.25661(17) 0.66293(18) 0.04394(13) 0.0361(5) Uani 1 1 d . . . . .
H15A H 0.218427 0.623847 -0.002164 0.054 Uiso 1 1 calc R U . . .
H15B H 0.287866 0.721365 0.026128 0.054 Uiso 1 1 calc R U . . .
H15C H 0.212512 0.687430 0.073820 0.054 Uiso 1 1 calc R U . . .
C16 C 0.26972(16) -0.14592(15) 0.32334(13) 0.0316(5) Uani 1 1 d . . . . .
H16A H 0.326390 -0.180893 0.313690 0.047 Uiso 1 1 calc R U . . .
H16B H 0.214090 -0.193499 0.314267 0.047 Uiso 1 1 calc R U . . .
H16C H 0.287604 -0.121579 0.378211 0.047 Uiso 1 1 calc R U . . .
C17 C 0.34179(15) 0.04294(16) 0.27943(13) 0.0320(5) Uani 1 1 d . . . . .
H17A H 0.398646 0.004682 0.273279 0.048 Uiso 1 1 calc R U . . .
H17B H 0.356170 0.067449 0.334105 0.048 Uiso 1 1 calc R U . . .
H17C H 0.328623 0.101331 0.243123 0.048 Uiso 1 1 calc R U . . .
C18 C 0.22712(16) -0.09690(16) 0.16253(12) 0.0303(4) Uani 1 1 d . . . . .
H18A H 0.287601 -0.135647 0.166416 0.045 Uiso 1 1 calc R U . . .
H18B H 0.219324 -0.043451 0.122286 0.045 Uiso 1 1 calc R U . . .
H18C H 0.170145 -0.142976 0.147551 0.045 Uiso 1 1 calc R U . . .
C19 C 0.09791(13) 0.10596(13) 0.26450(11) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.10645(14) 0.15497(14) 0.33758(12) 0.0253(4) Uani 1 1 d . . . . .
C21 C 0.05876(15) 0.24803(15) 0.33814(13) 0.0305(5) Uani 1 1 d . . . . .
H21 H 0.064197 0.280575 0.387368 0.037 Uiso 1 1 calc R U . . .
C22 C 0.00349(15) 0.29434(15) 0.26855(14) 0.0328(5) Uani 1 1 d . . . . .
H22 H -0.028014 0.358069 0.270007 0.039 Uiso 1 1 calc R U . . .
C23 C -0.00495(14) 0.24605(16) 0.19688(13) 0.0308(5) Uani 1 1 d . . . . .
H23 H -0.042921 0.277230 0.149123 0.037 Uiso 1 1 calc R U . . .
C24 C 0.04113(14) 0.15263(14) 0.19340(12) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.16451(16) 0.10757(16) 0.41580(12) 0.0291(4) Uani 1 1 d . . . . .
H25 H 0.197101 0.044531 0.403436 0.035 Uiso 1 1 calc R U . . .
C26 C 0.09509(18) 0.07505(19) 0.46416(13) 0.0394(5) Uani 1 1 d . . . . .
H26A H 0.134068 0.047162 0.515212 0.059 Uiso 1 1 calc R U . . .
H26B H 0.049291 0.022787 0.434934 0.059 Uiso 1 1 calc R U . . .
H26C H 0.057612 0.134437 0.473196 0.059 Uiso 1 1 calc R U . . .
C27 C 0.24553(17) 0.17840(18) 0.46330(14) 0.0384(5) Uani 1 1 d . . . . .
H27A H 0.280853 0.145423 0.513373 0.058 Uiso 1 1 calc R U . . .
H27B H 0.216014 0.242344 0.474306 0.058 Uiso 1 1 calc R U . . .
H27C H 0.291865 0.192995 0.432777 0.058 Uiso 1 1 calc R U . . .
C28 C 0.03498(16) 0.10450(16) 0.11387(12) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.044398 0.029258 0.122486 0.037 Uiso 1 1 calc R U . . .
C29 C 0.11968(18) 0.14367(17) 0.08379(13) 0.0381(5) Uani 1 1 d . . . . .
H29A H 0.119437 0.107087 0.035261 0.057 Uiso 1 1 calc R U . . .
H29B H 0.182727 0.132063 0.124325 0.057 Uiso 1 1 calc R U . . .
H29C H 0.111028 0.216923 0.072554 0.057 Uiso 1 1 calc R U . . .
C30 C -0.06236(19) 0.1203(2) 0.04972(15) 0.0506(7) Uani 1 1 d . . . . .
H30A H -0.062208 0.080598 0.002673 0.076 Uiso 1 1 calc R U . . .
H30B H -0.070518 0.192941 0.035872 0.076 Uiso 1 1 calc R U . . .
H30C H -0.117036 0.097709 0.069306 0.076 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
N2 C19 1.388(2) . ?
N2 P2 1.5540(16) . ?
P1 N1 1.5597(17) . ?
P1 C1 1.788(2) . ?
P1 C3 1.797(2) . ?
P1 C2 1.805(3) . ?
P2 C16 1.798(2) . ?
P2 C17 1.802(2) . ?
P2 C18 1.803(2) . ?
N1 C4 1.397(2) . ?
C4 C5 1.415(3) . ?
C4 C9 1.415(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.516(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.398(3) . ?
C9 C13 1.521(3) . ?
C10 C12 1.520(3) . ?
C10 C11 1.529(3) . ?
C13 C15 1.531(3) . ?
C13 C14 1.537(3) . ?
C19 C20 1.413(3) . ?
C19 C24 1.417(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.519(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.396(3) . ?
C24 C28 1.517(3) . ?
C25 C27 1.523(3) . ?
C25 C26 1.536(3) . ?
C28 C30 1.522(3) . ?
C28 C29 1.533(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
C19 N2 P2 137.85(13) . . ?
N1 P1 C1 107.78(10) . . ?
N1 P1 C3 117.34(10) . . ?
C1 P1 C3 106.50(14) . . ?
N1 P1 C2 116.83(11) . . ?
C1 P1 C2 104.68(15) . . ?
C3 P1 C2 102.61(13) . . ?
N2 P2 C16 110.57(9) . . ?
N2 P2 C17 116.73(9) . . ?
C16 P2 C17 105.52(11) . . ?
N2 P2 C18 114.61(10) . . ?
C16 P2 C18 101.96(10) . . ?
C17 P2 C18 106.07(10) . . ?
C4 N1 P1 131.34(13) . . ?
N1 C4 C5 120.48(17) . . ?
N1 C4 C9 119.95(17) . . ?
C5 C4 C9 119.23(17) . . ?
C6 C5 C4 119.32(18) . . ?
C6 C5 C10 119.73(18) . . ?
C4 C5 C10 120.82(17) . . ?
C7 C6 C5 121.59(19) . . ?
C6 C7 C8 118.87(18) . . ?
C7 C8 C9 121.72(19) . . ?
C8 C9 C4 119.20(18) . . ?
C8 C9 C13 118.97(18) . . ?
C4 C9 C13 121.76(17) . . ?
C5 C10 C12 113.84(18) . . ?
C5 C10 C11 109.81(17) . . ?
C12 C10 C11 110.32(19) . . ?
C9 C13 C15 112.50(17) . . ?
C9 C13 C14 110.13(17) . . ?
C15 C13 C14 111.15(18) . . ?
N2 C19 C20 120.15(17) . . ?
N2 C19 C24 120.39(17) . . ?
C20 C19 C24 119.21(17) . . ?
C21 C20 C19 119.32(19) . . ?
C21 C20 C25 119.09(18) . . ?
C19 C20 C25 121.58(17) . . ?
C22 C21 C20 121.7(2) . . ?
C23 C22 C21 118.94(19) . . ?
C22 C23 C24 121.4(2) . . ?
C23 C24 C19 119.43(19) . . ?
C23 C24 C28 120.16(18) . . ?
C19 C24 C28 120.33(17) . . ?
C20 C25 C27 111.93(17) . . ?
C20 C25 C26 110.68(17) . . ?
C27 C25 C26 111.34(18) . . ?
C24 C28 C30 115.3(2) . . ?
C24 C28 C29 109.86(17) . . ?
C30 C28 C29 109.08(19) . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2356899'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H50 N P Sn, C6 H14'
_chemical_formula_sum            'C45 H64 N P Sn'
_chemical_formula_weight         768.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.615(2)
_cell_length_b                   14.658(2)
_cell_length_c                   15.730(3)
_cell_angle_alpha                72.09(2)
_cell_angle_beta                 83.31(2)
_cell_angle_gamma                84.26(2)
_cell_volume                     2090.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5449
_cell_measurement_theta_min      2.4305
_cell_measurement_theta_max      26.3575

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682922
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            338908
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8548
_reflns_number_gt                8225
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.5722P] 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         8548
_refine_ls_number_parameters     502
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.066
_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
Sn1 Sn 0.55066(2) 0.65694(2) 0.83978(2) 0.01745(4) Uani 1 1 d . . . . .
P1 P 0.48547(4) 0.71789(3) 0.65071(3) 0.01816(8) Uani 1 1 d . . . . .
N1 N 0.54604(13) 0.77798(9) 0.70711(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.78603(16) 0.64330(11) 0.84029(10) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.83462(16) 0.69315(11) 0.89376(10) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.97818(16) 0.69603(11) 0.89893(11) 0.0213(3) Uani 1 1 d . . . . .
H3 H 1.008769 0.731620 0.933750 0.026 Uiso 1 1 calc R U . . .
C4 C 1.07618(16) 0.64762(12) 0.85390(11) 0.0233(3) Uani 1 1 d . . . . .
H4 H 1.173671 0.650636 0.856838 0.028 Uiso 1 1 calc R U . . .
C5 C 1.03056(16) 0.59474(12) 0.80452(11) 0.0225(3) Uani 1 1 d . . . . .
H5 H 1.097524 0.559868 0.774971 0.027 Uiso 1 1 calc R U . . .
C6 C 0.88747(16) 0.59173(11) 0.79733(10) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.73567(15) 0.73711(11) 0.95425(10) 0.0180(3) Uani 1 1 d . . . . .
C8 C 0.67322(16) 0.67538(11) 1.03404(10) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.58514(17) 0.71418(12) 1.09246(11) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.540822 0.672067 1.145004 0.026 Uiso 1 1 calc R U . . .
C10 C 0.55995(16) 0.81280(12) 1.07630(11) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.62652(16) 0.87282(11) 0.99943(11) 0.0210(3) Uani 1 1 d . . . . .
H11 H 0.612926 0.940393 0.988519 0.025 Uiso 1 1 calc R U . . .
C12 C 0.71278(16) 0.83710(11) 0.93764(10) 0.0190(3) Uani 1 1 d . . . . .
C13 C 0.70126(19) 0.56789(12) 1.05793(11) 0.0259(4) Uani 1 1 d . . . . .
H13A H 0.645349 0.542483 1.023166 0.039 Uiso 1 1 calc R U . . .
H13B H 0.675482 0.538900 1.122116 0.039 Uiso 1 1 calc R U . . .
H13C H 0.801180 0.552385 1.044029 0.039 Uiso 1 1 calc R U . . .
C14 C 0.46130(19) 0.85299(13) 1.13977(12) 0.0294(4) Uani 1 1 d . . . . .
H14A H 0.488487 0.916724 1.136565 0.044 Uiso 1 1 calc R U . . .
H14B H 0.466071 0.810090 1.201131 0.044 Uiso 1 1 calc R U . . .
H14C H 0.365210 0.858286 1.122875 0.044 Uiso 1 1 calc R U . . .
C15 C 0.77708(18) 0.90726(12) 0.85428(11) 0.0240(3) Uani 1 1 d . . . . .
H15A H 0.862380 0.876722 0.831323 0.036 Uiso 0.52(2) 1 calc R U P . .
H15B H 0.800816 0.963979 0.868671 0.036 Uiso 0.52(2) 1 calc R U P . .
H15C H 0.709874 0.926721 0.808601 0.036 Uiso 0.52(2) 1 calc R U P . .
H15D H 0.719667 0.968226 0.841074 0.036 Uiso 0.48(2) 1 calc R U P . .
H15E H 0.781230 0.880969 0.803726 0.036 Uiso 0.48(2) 1 calc R U P . .
H15F H 0.872172 0.918227 0.863796 0.036 Uiso 0.48(2) 1 calc R U P . .
C16 C 0.84821(16) 0.52632(11) 0.74825(11) 0.0200(3) Uani 1 1 d . . . . .
C17 C 0.78370(16) 0.44113(12) 0.79617(11) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.75207(17) 0.37954(12) 0.75024(12) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.709106 0.321917 0.783067 0.031 Uiso 1 1 calc R U . . .
C19 C 0.78121(19) 0.39948(13) 0.65806(12) 0.0287(4) Uani 1 1 d . . . . .
C20 C 0.84642(18) 0.48324(13) 0.61168(12) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.867753 0.497938 0.548616 0.032 Uiso 1 1 calc R U . . .
C21 C 0.88132(16) 0.54621(12) 0.65521(11) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.74955(19) 0.41343(12) 0.89667(11) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.661653 0.448053 0.910729 0.041 Uiso 1 1 calc R U . . .
H22B H 0.825605 0.430186 0.924343 0.041 Uiso 1 1 calc R U . . .
H22C H 0.739240 0.344070 0.920141 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7450(2) 0.33090(16) 0.61043(14) 0.0424(5) Uani 1 1 d . . . . .
H23A H 0.683859 0.365064 0.563279 0.064 Uiso 0.45(3) 1 calc R U P . .
H23B H 0.696289 0.277776 0.653608 0.064 Uiso 0.45(3) 1 calc R U P . .
H23C H 0.831290 0.305437 0.583543 0.064 Uiso 0.45(3) 1 calc R U P . .
H23D H 0.790433 0.267120 0.637008 0.064 Uiso 0.55(3) 1 calc R U P . .
H23E H 0.778003 0.354409 0.546679 0.064 Uiso 0.55(3) 1 calc R U P . .
H23F H 0.643002 0.326748 0.616743 0.064 Uiso 0.55(3) 1 calc R U P . .
C24 C 0.95673(18) 0.63427(12) 0.60087(11) 0.0261(4) Uani 1 1 d . . . . .
H24A H 0.938560 0.650091 0.537760 0.039 Uiso 1 1 calc R U . . .
H24B H 1.057860 0.621318 0.606105 0.039 Uiso 1 1 calc R U . . .
H24C H 0.922648 0.688476 0.623515 0.039 Uiso 1 1 calc R U . . .
C25 C 0.50248(17) 0.60103(11) 0.72402(11) 0.0231(3) Uani 1 1 d . . . . .
H25A H 0.581448 0.561052 0.704626 0.028 Uiso 1 1 calc R U . . .
H25B H 0.414573 0.567422 0.736971 0.028 Uiso 1 1 calc R U . . .
C26 C 0.57480(18) 0.72747(13) 0.54150(11) 0.0271(4) Uani 1 1 d . . . . .
H26A H 0.527370 0.691100 0.511868 0.041 Uiso 1 1 calc R U . . .
H26B H 0.672217 0.701368 0.547868 0.041 Uiso 1 1 calc R U . . .
H26C H 0.573440 0.795158 0.505310 0.041 Uiso 1 1 calc R U . . .
C27 C 0.30645(17) 0.75588(13) 0.62574(12) 0.0263(4) Uani 1 1 d . . . . .
H27A H 0.299156 0.825197 0.595403 0.039 Uiso 1 1 calc R U . . .
H27B H 0.244666 0.741453 0.681666 0.039 Uiso 1 1 calc R U . . .
H27C H 0.278344 0.721610 0.586608 0.039 Uiso 1 1 calc R U . . .
C28 C 0.54491(16) 0.87984(11) 0.68625(10) 0.0181(3) Uani 1 1 d . . . . .
C29 C 0.65690(16) 0.92988(11) 0.63094(10) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.65763(18) 1.02869(12) 0.61630(11) 0.0247(3) Uani 1 1 d . . . . .
H30 H 0.732668 1.062548 0.579233 0.030 Uiso 1 1 calc R U . . .
C31 C 0.55183(19) 1.07825(12) 0.65446(12) 0.0275(4) Uani 1 1 d . . . . .
H31 H 0.553993 1.145536 0.643742 0.033 Uiso 1 1 calc R U . . .
C32 C 0.44224(18) 1.02898(12) 0.70863(12) 0.0257(4) Uani 1 1 d . . . . .
H32 H 0.369277 1.063365 0.734617 0.031 Uiso 1 1 calc R U . . .
C33 C 0.43651(16) 0.93022(12) 0.72588(11) 0.0208(3) Uani 1 1 d . . . . .
C34 C 0.77825(16) 0.87919(12) 0.58884(11) 0.0227(3) Uani 1 1 d . . . . .
H34 H 0.755229 0.811086 0.600802 0.027 Uiso 1 1 calc R U . . .
C35 C 0.91478(17) 0.87763(13) 0.63099(13) 0.0297(4) Uani 1 1 d . . . . .
H35A H 0.993290 0.852684 0.597004 0.044 Uiso 1 1 calc R U . . .
H35B H 0.907119 0.836204 0.693282 0.044 Uiso 1 1 calc R U . . .
H35C H 0.931184 0.943002 0.629633 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7986(2) 0.92449(15) 0.48700(12) 0.0349(4) Uani 1 1 d . . . . .
H36A H 0.866156 0.883659 0.460861 0.052 Uiso 1 1 calc R U . . .
H36B H 0.834144 0.988277 0.473319 0.052 Uiso 1 1 calc R U . . .
H36C H 0.708544 0.930514 0.461633 0.052 Uiso 1 1 calc R U . . .
C37 C 0.31454(16) 0.88128(12) 0.78759(11) 0.0223(3) Uani 1 1 d . . . . .
H37 H 0.321127 0.813070 0.786661 0.027 Uiso 1 1 calc R U . . .
C38 C 0.32286(19) 0.87960(14) 0.88460(12) 0.0313(4) Uani 1 1 d . . . . .
H38A H 0.411672 0.846175 0.905548 0.047 Uiso 1 1 calc R U . . .
H38B H 0.244332 0.845919 0.922716 0.047 Uiso 1 1 calc R U . . .
H38C H 0.317913 0.945631 0.887668 0.047 Uiso 1 1 calc R U . . .
C39 C 0.17271(17) 0.92705(14) 0.75543(13) 0.0306(4) Uani 1 1 d . . . . .
H39A H 0.170293 0.929673 0.692605 0.046 Uiso 1 1 calc R U . . .
H39B H 0.159314 0.992320 0.760704 0.046 Uiso 1 1 calc R U . . .
H39C H 0.097565 0.888524 0.792347 0.046 Uiso 1 1 calc R U . . .
C1A C 0.6799(5) 0.5584(4) 0.3875(4) 0.0513(11) Uani 0.794(5) 1 d D U P A 1
H1AA H 0.624238 0.553702 0.444742 0.077 Uiso 0.794(5) 1 calc R U P A 1
H1AB H 0.619762 0.550832 0.344218 0.077 Uiso 0.794(5) 1 calc R U P A 1
H1AC H 0.756171 0.507663 0.396454 0.077 Uiso 0.794(5) 1 calc R U P A 1
C2A C 0.7411(4) 0.6554(3) 0.3519(3) 0.0482(8) Uani 0.794(5) 1 d D U P A 1
H2AA H 0.663443 0.706185 0.344494 0.058 Uiso 0.794(5) 1 calc R U P A 1
H2AB H 0.799743 0.663050 0.396688 0.058 Uiso 0.794(5) 1 calc R U P A 1
C3A C 0.8285(4) 0.6694(2) 0.2640(2) 0.0412(8) Uani 0.794(5) 1 d D U P A 1
H3AA H 0.773505 0.653664 0.221519 0.049 Uiso 0.794(5) 1 calc R U P A 1
H3AB H 0.912395 0.623673 0.273252 0.049 Uiso 0.794(5) 1 calc R U P A 1
C4A C 0.8763(4) 0.7710(3) 0.2217(3) 0.0486(9) Uani 0.794(5) 1 d D U P A 1
H4AA H 0.793077 0.817301 0.216681 0.058 Uiso 0.794(5) 1 calc R U P A 1
H4AB H 0.937790 0.784980 0.261866 0.058 Uiso 0.794(5) 1 calc R U P A 1
C5A C 0.9546(3) 0.7861(3) 0.1301(2) 0.0460(8) Uani 0.794(5) 1 d D U P A 1
H5AA H 1.039526 0.741240 0.135541 0.055 Uiso 0.794(5) 1 calc R U P A 1
H5AB H 0.894310 0.769868 0.090606 0.055 Uiso 0.794(5) 1 calc R U P A 1
C6A C 0.9980(5) 0.8870(3) 0.0866(3) 0.0686(13) Uani 0.794(5) 1 d D U P A 1
H6AA H 1.048032 0.891647 0.027599 0.103 Uiso 0.794(5) 1 calc R U P A 1
H6AB H 0.914406 0.931789 0.079415 0.103 Uiso 0.794(5) 1 calc R U P A 1
H6AC H 1.059779 0.903130 0.124398 0.103 Uiso 0.794(5) 1 calc R U P A 1
C1B C 0.624(2) 0.5498(16) 0.4026(16) 0.063(5) Uani 0.206(5) 1 d D U P A 2
H1BA H 0.615575 0.480537 0.416683 0.094 Uiso 0.206(5) 1 calc R U P A 2
H1BB H 0.643859 0.564430 0.456572 0.094 Uiso 0.206(5) 1 calc R U P A 2
H1BC H 0.536242 0.584596 0.381508 0.094 Uiso 0.206(5) 1 calc R U P A 2
C2B C 0.7422(13) 0.5801(9) 0.3305(9) 0.059(3) Uani 0.206(5) 1 d D U P A 2
H2BA H 0.722697 0.563853 0.276652 0.071 Uiso 0.206(5) 1 calc R U P A 2
H2BB H 0.830295 0.543691 0.351703 0.071 Uiso 0.206(5) 1 calc R U P A 2
C3B C 0.7622(15) 0.6868(9) 0.3049(10) 0.058(3) Uani 0.206(5) 1 d D U P A 2
H3BA H 0.672648 0.723690 0.287447 0.070 Uiso 0.206(5) 1 calc R U P A 2
H3BB H 0.789341 0.702682 0.357242 0.070 Uiso 0.206(5) 1 calc R U P A 2
C4B C 0.8746(13) 0.7149(12) 0.2278(10) 0.050(3) Uani 0.206(5) 1 d D U P A 2
H4BA H 0.962877 0.676892 0.246583 0.060 Uiso 0.206(5) 1 calc R U P A 2
H4BB H 0.847146 0.695982 0.177115 0.060 Uiso 0.206(5) 1 calc R U P A 2
C5B C 0.9042(18) 0.8175(12) 0.1944(13) 0.078(5) Uani 0.206(5) 1 d D U P A 2
H5BA H 0.934751 0.836397 0.244209 0.094 Uiso 0.206(5) 1 calc R U P A 2
H5BB H 0.815924 0.856078 0.176499 0.094 Uiso 0.206(5) 1 calc R U P A 2
C6B C 1.015(2) 0.8425(11) 0.1158(12) 0.068(5) Uani 0.206(5) 1 d D U P A 2
H6BA H 1.027878 0.911496 0.097929 0.103 Uiso 0.206(5) 1 calc R U P A 2
H6BB H 1.103552 0.806218 0.133120 0.103 Uiso 0.206(5) 1 calc R U P A 2
H6BC H 0.984504 0.825936 0.065284 0.103 Uiso 0.206(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.2527(16) . ?
Sn1 N1 2.2876(14) . ?
Sn1 C25 2.3220(17) . ?
Sn1 P1 2.9537(8) . ?
P1 N1 1.6143(13) . ?
P1 C25 1.7503(17) . ?
P1 C26 1.8001(17) . ?
P1 C27 1.8050(17) . ?
N1 C28 1.426(2) . ?
C1 C6 1.412(2) . ?
C1 C2 1.413(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.506(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.400(2) . ?
C6 C16 1.501(2) . ?
C7 C12 1.406(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.389(2) . ?
C8 C13 1.507(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.387(2) . ?
C10 C14 1.508(2) . ?
C11 C12 1.395(2) . ?
C12 C15 1.506(2) . ?
C16 C21 1.406(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.511(2) . ?
C18 C19 1.388(3) . ?
C19 C20 1.389(2) . ?
C19 C23 1.512(2) . ?
C20 C21 1.392(2) . ?
C21 C24 1.512(2) . ?
C28 C33 1.414(2) . ?
C28 C29 1.415(2) . ?
C29 C30 1.395(2) . ?
C29 C34 1.517(2) . ?
C30 C31 1.379(3) . ?
C31 C32 1.386(2) . ?
C32 C33 1.394(2) . ?
C33 C37 1.519(2) . ?
C34 C36 1.531(2) . ?
C34 C35 1.533(2) . ?
C37 C39 1.528(2) . ?
C37 C38 1.530(2) . ?
C1A C2A 1.511(6) . ?
C2A C3A 1.501(4) . ?
C3A C4A 1.527(5) . ?
C4A C5A 1.509(4) . ?
C5A C6A 1.504(5) . ?
C1B C2B 1.504(13) . ?
C2B C3B 1.516(13) . ?
C3B C4B 1.513(14) . ?
C4B C5B 1.478(13) . ?
C5B C6B 1.513(15) . ?

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
C1 Sn1 N1 95.43(5) . . ?
C1 Sn1 C25 106.05(6) . . ?
N1 Sn1 C25 68.55(5) . . ?
C1 Sn1 P1 107.55(4) . . ?
N1 Sn1 P1 32.86(3) . . ?
C25 Sn1 P1 36.32(4) . . ?
N1 P1 C25 100.92(7) . . ?
N1 P1 C26 115.94(8) . . ?
C25 P1 C26 112.17(9) . . ?
N1 P1 C27 113.00(8) . . ?
C25 P1 C27 112.69(8) . . ?
C26 P1 C27 102.58(9) . . ?
N1 P1 Sn1 50.26(5) . . ?
C25 P1 Sn1 51.79(6) . . ?
C26 P1 Sn1 138.65(6) . . ?
C27 P1 Sn1 118.74(6) . . ?
C28 N1 P1 127.42(11) . . ?
C28 N1 Sn1 132.24(10) . . ?
P1 N1 Sn1 96.88(6) . . ?
C6 C1 C2 117.39(14) . . ?
C6 C1 Sn1 129.55(11) . . ?
C2 C1 Sn1 113.05(11) . . ?
C3 C2 C1 120.95(14) . . ?
C3 C2 C7 116.85(14) . . ?
C1 C2 C7 121.94(13) . . ?
C4 C3 C2 120.70(15) . . ?
C3 C4 C5 119.23(15) . . ?
C4 C5 C6 121.16(15) . . ?
C5 C6 C1 120.46(15) . . ?
C5 C6 C16 117.04(14) . . ?
C1 C6 C16 122.36(14) . . ?
C12 C7 C8 119.13(14) . . ?
C12 C7 C2 122.33(14) . . ?
C8 C7 C2 118.32(14) . . ?
C9 C8 C7 119.53(14) . . ?
C9 C8 C13 119.10(14) . . ?
C7 C8 C13 121.37(14) . . ?
C8 C9 C10 121.92(15) . . ?
C11 C10 C9 117.98(15) . . ?
C11 C10 C14 121.18(15) . . ?
C9 C10 C14 120.83(15) . . ?
C10 C11 C12 122.08(15) . . ?
C11 C12 C7 119.28(14) . . ?
C11 C12 C15 118.70(14) . . ?
C7 C12 C15 122.02(14) . . ?
C21 C16 C17 119.02(15) . . ?
C21 C16 C6 120.99(14) . . ?
C17 C16 C6 119.91(14) . . ?
C18 C17 C16 119.33(15) . . ?
C18 C17 C22 118.73(15) . . ?
C16 C17 C22 121.93(15) . . ?
C19 C18 C17 122.20(16) . . ?
C18 C19 C20 117.90(16) . . ?
C18 C19 C23 120.69(17) . . ?
C20 C19 C23 121.39(17) . . ?
C19 C20 C21 121.70(16) . . ?
C20 C21 C16 119.81(15) . . ?
C20 C21 C24 118.77(15) . . ?
C16 C21 C24 121.41(15) . . ?
P1 C25 Sn1 91.90(7) . . ?
C33 C28 C29 119.77(14) . . ?
C33 C28 N1 119.87(14) . . ?
C29 C28 N1 120.22(14) . . ?
C30 C29 C28 119.02(15) . . ?
C30 C29 C34 118.84(14) . . ?
C28 C29 C34 122.12(14) . . ?
C31 C30 C29 121.45(15) . . ?
C30 C31 C32 119.38(16) . . ?
C31 C32 C33 121.61(16) . . ?
C32 C33 C28 118.78(15) . . ?
C32 C33 C37 118.34(15) . . ?
C28 C33 C37 122.88(14) . . ?
C29 C34 C36 111.65(14) . . ?
C29 C34 C35 111.47(14) . . ?
C36 C34 C35 110.37(14) . . ?
C33 C37 C39 112.09(14) . . ?
C33 C37 C38 111.69(14) . . ?
C39 C37 C38 110.47(14) . . ?
C3A C2A C1A 113.4(3) . . ?
C2A C3A C4A 114.0(3) . . ?
C5A C4A C3A 113.4(3) . . ?
C6A C5A C4A 113.7(3) . . ?
C1B C2B C3B 112.6(12) . . ?
C4B C3B C2B 110.5(12) . . ?
C5B C4B C3B 116.7(12) . . ?
C4B C5B C6B 114.7(14) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2356898'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H24 N P'
_chemical_formula_sum            'C13 H24 N P'
_chemical_formula_weight         225.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   6.537(2)
_cell_length_b                   9.288(2)
_cell_length_c                   10.366(3)
_cell_angle_alpha                96.41(2)
_cell_angle_beta                 90.76(2)
_cell_angle_gamma                90.69(2)
_cell_volume                     625.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.2065
_cell_measurement_theta_max      25.1365

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34069
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         25.213
_diffrn_reflns_theta_full        25.213
_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             2246
_reflns_number_gt                2025
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0600P)²+3.0979P] 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         2246
_refine_ls_number_parameters     176
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.131
_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
P1 P 0.30164(17) 0.19578(12) 0.54791(11) 0.0163(4) Uani 0.971(3) 1 d D U P A 1
C11 C 0.5628(6) 0.2414(5) 0.6046(4) 0.0245(10) Uani 0.971(3) 1 d D U P A 1
H11A H 0.644419 0.153195 0.598954 0.037 Uiso 0.971(3) 1 calc R U P A 1
H11B H 0.560402 0.285557 0.694963 0.037 Uiso 0.971(3) 1 calc R U P A 1
H11C H 0.623581 0.310002 0.550300 0.037 Uiso 0.971(3) 1 calc R U P A 1
C12 C 0.1635(7) 0.3596(5) 0.6054(5) 0.0253(10) Uani 0.971(3) 1 d D U P A 1
H12A H 0.212369 0.440239 0.560101 0.038 Uiso 0.971(3) 1 calc R U P A 1
H12B H 0.187284 0.382723 0.698994 0.038 Uiso 0.971(3) 1 calc R U P A 1
H12C H 0.016819 0.343719 0.587951 0.038 Uiso 0.971(3) 1 calc R U P A 1
C13 C 0.2194(7) 0.0635(5) 0.6501(4) 0.0238(11) Uani 0.971(3) 1 d D U P A 1
H13A H 0.076276 0.036394 0.629619 0.036 Uiso 0.971(3) 1 calc R U P A 1
H13B H 0.231884 0.104309 0.741209 0.036 Uiso 0.971(3) 1 calc R U P A 1
H13C H 0.304924 -0.022498 0.635205 0.036 Uiso 0.971(3) 1 calc R U P A 1
P1' P 0.164(5) 0.180(3) 0.537(2) 0.023(4) Uani 0.029(3) 1 d D U P A 2
C11' C -0.101(7) 0.231(11) 0.520(7) 0.024(10) Uani 0.029(3) 1 d D U P A 2
H11D H -0.155976 0.261569 0.606108 0.036 Uiso 0.029(3) 1 calc R U P A 2
H11E H -0.109028 0.311515 0.466529 0.036 Uiso 0.029(3) 1 calc R U P A 2
H11F H -0.180045 0.148131 0.478614 0.036 Uiso 0.029(3) 1 calc R U P A 2
C12' C 0.160(17) 0.048(8) 0.652(6) 0.023(8) Uani 0.029(3) 1 d D U P A 2
H12D H 0.091046 0.088266 0.730639 0.035 Uiso 0.029(3) 1 calc R U P A 2
H12E H 0.086061 -0.039304 0.613283 0.035 Uiso 0.029(3) 1 calc R U P A 2
H12F H 0.300540 0.022849 0.673106 0.035 Uiso 0.029(3) 1 calc R U P A 2
C13' C 0.286(14) 0.339(8) 0.624(7) 0.022(7) Uani 0.029(3) 1 d D U P A 2
H13D H 0.213382 0.366186 0.705014 0.033 Uiso 0.029(3) 1 calc R U P A 2
H13E H 0.428460 0.317667 0.643519 0.033 Uiso 0.029(3) 1 calc R U P A 2
H13F H 0.281286 0.419511 0.570198 0.033 Uiso 0.029(3) 1 calc R U P A 2
N1 N 0.2710(5) 0.1290(4) 0.4042(3) 0.0194(8) Uani 1 1 d D . . . .
C1 C 0.2680(6) 0.2002(4) 0.2855(4) 0.0177(9) Uani 1 1 d D . . . .
C2 C 0.4391(6) 0.3145(5) 0.2773(4) 0.0213(9) Uani 1 1 d . . . . .
H2A H 0.424663 0.393300 0.349068 0.026 Uiso 1 1 calc R U . . .
H2B H 0.573850 0.269205 0.287492 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0616(6) 0.2748(5) 0.2670(4) 0.0201(9) Uani 1 1 d . . . . .
H3A H -0.051098 0.203168 0.270187 0.024 Uiso 1 1 calc R U . . .
H3B H 0.043141 0.352677 0.339092 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2921(6) 0.0822(4) 0.1707(4) 0.0192(9) Uani 1 1 d . . . . .
H4A H 0.424489 0.033309 0.179339 0.023 Uiso 1 1 calc R U . . .
H4B H 0.181507 0.008680 0.172594 0.023 Uiso 1 1 calc R U . . .
C5 C 0.0505(6) 0.3398(5) 0.1369(4) 0.0220(9) Uani 1 1 d . . . . .
H5 H -0.084660 0.387208 0.127844 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0759(7) 0.2179(5) 0.0255(4) 0.0239(10) Uani 1 1 d . . . . .
H6A H -0.035783 0.145188 0.027427 0.029 Uiso 1 1 calc R U . . .
H6B H 0.068455 0.258108 -0.058944 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2836(7) 0.1456(5) 0.0405(4) 0.0221(9) Uani 1 1 d . . . . .
H7 H 0.300212 0.066083 -0.031795 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4563(7) 0.2578(5) 0.0358(4) 0.0255(10) Uani 1 1 d . . . . .
H8A H 0.590446 0.211149 0.044185 0.031 Uiso 1 1 calc R U . . .
H8B H 0.451488 0.298901 -0.048223 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4302(6) 0.3781(5) 0.1472(4) 0.0228(10) Uani 1 1 d . . . . .
H9 H 0.542591 0.451714 0.144869 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2225(7) 0.4513(5) 0.1319(4) 0.0218(9) Uani 1 1 d . . . . .
H10A H 0.206243 0.531118 0.202509 0.026 Uiso 1 1 calc R U . . .
H10B H 0.216632 0.492667 0.047991 0.026 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
P1 N1 1.558(4) . ?
P1 C13 1.791(4) . ?
P1 C12 1.825(4) . ?
P1 C11 1.828(4) . ?
P1' N1 1.579(17) . ?
P1' C12' 1.804(15) . ?
P1' C11' 1.808(16) . ?
P1' C13' 1.812(16) . ?
N1 C1 1.461(5) . ?
C1 C4 1.536(6) . ?
C1 C2 1.542(6) . ?
C1 C3 1.543(6) . ?
C2 C9 1.532(6) . ?
C3 C5 1.540(6) . ?
C4 C7 1.532(6) . ?
C5 C10 1.524(6) . ?
C5 C6 1.537(6) . ?
C6 C7 1.536(6) . ?
C7 C8 1.532(6) . ?
C8 C9 1.527(6) . ?
C9 C10 1.539(6) . ?

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 P1 C13 107.8(2) . . ?
N1 P1 C12 118.9(2) . . ?
C13 P1 C12 104.8(2) . . ?
N1 P1 C11 117.6(2) . . ?
C13 P1 C11 103.7(2) . . ?
C12 P1 C11 102.2(2) . . ?
N1 P1' C12' 114.8(19) . . ?
N1 P1' C11' 114.4(18) . . ?
C12' P1' C11' 104.7(17) . . ?
N1 P1' C13' 112.9(18) . . ?
C12' P1' C13' 104.8(17) . . ?
C11' P1' C13' 104.3(17) . . ?
C1 N1 P1 129.6(3) . . ?
C1 N1 P1' 127.5(12) . . ?
N1 C1 C4 107.5(3) . . ?
N1 C1 C2 114.8(3) . . ?
C4 C1 C2 107.8(3) . . ?
N1 C1 C3 111.3(3) . . ?
C4 C1 C3 107.6(3) . . ?
C2 C1 C3 107.6(3) . . ?
C9 C2 C1 111.2(3) . . ?
C5 C3 C1 111.7(3) . . ?
C7 C4 C1 111.5(3) . . ?
C10 C5 C6 109.2(3) . . ?
C10 C5 C3 109.6(3) . . ?
C6 C5 C3 109.0(4) . . ?
C7 C6 C5 109.2(3) . . ?
C8 C7 C4 109.7(3) . . ?
C8 C7 C6 109.8(4) . . ?
C4 C7 C6 109.3(3) . . ?
C9 C8 C7 108.9(3) . . ?
C8 C9 C2 109.8(4) . . ?
C8 C9 C10 109.4(4) . . ?
C2 C9 C10 109.7(3) . . ?
C5 C10 C9 109.5(3) . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2356902'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H75 Li N2 P2 Sn'
_chemical_formula_sum            'C54 H75 Li N2 P2 Sn'
_chemical_formula_weight         939.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.531(2)
_cell_length_b                   12.649(2)
_cell_length_c                   21.597(3)
_cell_angle_alpha                74.71(2)
_cell_angle_beta                 83.26(2)
_cell_angle_gamma                81.63(2)
_cell_volume                     2476.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4938
_cell_measurement_theta_min      2.451
_cell_measurement_theta_max      25.0615

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534493
_exptl_absorpt_correction_T_max  0.74516
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            232510
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8765
_reflns_number_gt                8025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+1.3770P] 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         8765
_refine_ls_number_parameters     624
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.35134(2) 0.54731(2) 0.74159(2) 0.02742(8) Uani 0.9517(9) 1 d D . P A 1
Sn1' Sn 0.2338(5) 0.5067(3) 0.7217(2) 0.0362(15) Uani 0.0483(9) 1 d D . P A 2
Li1 Li 0.2425(6) 0.7749(4) 0.7412(2) 0.0400(12) Uani 1 1 d . . . . .
C1 C 0.4226(3) 0.3666(2) 0.75385(13) 0.0302(6) Uani 1 1 d D . . . .
C2 C 0.3638(3) 0.2768(2) 0.79811(13) 0.0314(6) Uani 1 1 d . . . . .
C3 C 0.4417(3) 0.1718(2) 0.81242(14) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.400355 0.112519 0.842144 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5768(3) 0.1528(2) 0.78438(15) 0.0361(7) Uani 1 1 d . . . . .
H4 H 0.629976 0.081939 0.795988 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6345(3) 0.2383(2) 0.73890(14) 0.0345(6) Uani 1 1 d . . . . .
H5 H 0.726821 0.225192 0.718359 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5583(3) 0.3436(2) 0.72300(14) 0.0316(6) Uani 1 1 d . . . . .
C7 C 0.2165(3) 0.2837(2) 0.83028(14) 0.0314(6) Uani 1 1 d . . . . .
C8 C 0.0979(3) 0.2915(2) 0.79574(14) 0.0323(6) Uani 1 1 d . . . . .
C9 C -0.0364(3) 0.2899(2) 0.82760(15) 0.0347(6) Uani 1 1 d . . . . .
H9 H -0.115434 0.293057 0.803883 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0601(4) 0.2838(2) 0.89309(15) 0.0382(7) Uani 1 1 d . . . . .
C11 C 0.0580(4) 0.2748(2) 0.92697(14) 0.0378(7) Uani 1 1 d . . . . .
H11 H 0.044352 0.269727 0.971893 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1953(3) 0.2729(2) 0.89740(14) 0.0331(6) Uani 1 1 d . . . . .
C13 C 0.1143(3) 0.3018(3) 0.72422(15) 0.0389(7) Uani 1 1 d . . . . .
H13A H 0.136662 0.376075 0.701466 0.058 Uiso 1 1 calc R U . . .
H13B H 0.025284 0.288881 0.710400 0.058 Uiso 1 1 calc R U . . .
H13C H 0.191524 0.247046 0.714266 0.058 Uiso 1 1 calc R U . . .
C14 C -0.2092(4) 0.2890(3) 0.92569(18) 0.0500(8) Uani 1 1 d . . . . .
H14A H -0.253226 0.365930 0.916637 0.075 Uiso 1 1 calc R U . . .
H14B H -0.205383 0.259540 0.972304 0.075 Uiso 1 1 calc R U . . .
H14C H -0.265696 0.245081 0.909297 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3196(4) 0.2587(3) 0.93691(15) 0.0398(7) Uani 1 1 d . . . . .
H15A H 0.367433 0.183131 0.943074 0.060 Uiso 1 1 calc R U . . .
H15B H 0.285789 0.272936 0.978939 0.060 Uiso 1 1 calc R U . . .
H15C H 0.386675 0.310921 0.914478 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6247(3) 0.4240(2) 0.66701(14) 0.0319(6) Uani 1 1 d . . . . .
C17 C 0.6034(3) 0.4160(2) 0.60492(14) 0.0340(6) Uani 1 1 d . . . . .
C18 C 0.6775(3) 0.4781(2) 0.55124(15) 0.0388(7) Uani 1 1 d . . . . .
H18 H 0.661256 0.473832 0.509444 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7742(3) 0.5458(2) 0.55743(16) 0.0414(7) Uani 1 1 d . . . . .
C20 C 0.7942(3) 0.5520(2) 0.61863(16) 0.0396(7) Uani 1 1 d . . . . .
H20 H 0.860525 0.598075 0.623312 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7208(3) 0.4934(2) 0.67396(15) 0.0361(7) Uani 1 1 d . . . . .
C22 C 0.5055(4) 0.3394(3) 0.59626(15) 0.0400(7) Uani 1 1 d . . . . .
H22A H 0.492666 0.352564 0.550372 0.060 Uiso 1 1 calc R U . . .
H22B H 0.413075 0.352787 0.619844 0.060 Uiso 1 1 calc R U . . .
H22C H 0.546646 0.262843 0.612899 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8530(4) 0.6114(3) 0.49834(18) 0.0530(9) Uani 1 1 d . . . . .
H23A H 0.860633 0.573836 0.463578 0.080 Uiso 1 1 calc R U . . .
H23B H 0.948515 0.617765 0.508479 0.080 Uiso 1 1 calc R U . . .
H23C H 0.800994 0.685313 0.484594 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7472(4) 0.5061(3) 0.73836(17) 0.0465(8) Uani 1 1 d . . . . .
H24A H 0.849761 0.502976 0.740958 0.070 Uiso 1 1 calc R U . . .
H24B H 0.709846 0.446267 0.772266 0.070 Uiso 1 1 calc R U . . .
H24C H 0.699374 0.577287 0.744084 0.070 Uiso 1 1 calc R U . . .
N1 N 0.1703(2) 0.74373(18) 0.83019(11) 0.0293(5) Uani 1 1 d D . . . .
P1 P 0.11475(8) 0.62551(6) 0.85708(3) 0.02976(17) Uani 1 1 d D U . . .
N2 N 0.2004(3) 0.80436(18) 0.65286(11) 0.0298(5) Uani 1 1 d D U . . .
P2 P 0.27432(8) 0.73084(6) 0.60554(3) 0.02882(17) Uani 1 1 d D U . . .
C25 C 0.1274(3) 0.5611(2) 0.79306(13) 0.0284(6) Uani 0.9517(9) 1 d D U P A 1
H25A H 0.060036 0.603526 0.761310 0.034 Uiso 0.9517(9) 1 calc R U P A 1
H25B H 0.098365 0.486100 0.810073 0.034 Uiso 0.9517(9) 1 calc R U P A 1
C26 C -0.0685(3) 0.6299(3) 0.89254(16) 0.0380(7) Uani 0.9517(9) 1 d D U P A 1
H26A H -0.132085 0.672579 0.859886 0.057 Uiso 0.9517(9) 1 calc R U P A 1
H26B H -0.077831 0.664997 0.928471 0.057 Uiso 0.9517(9) 1 calc R U P A 1
H26C H -0.094089 0.554616 0.908350 0.057 Uiso 0.9517(9) 1 calc R U P A 1
C27 C 0.2071(4) 0.5360(2) 0.92305(15) 0.0360(7) Uani 0.9517(9) 1 d D U P A 1
H27A H 0.304219 0.512305 0.907337 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H27B H 0.156805 0.471089 0.941701 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H27C H 0.210605 0.575736 0.956009 0.054 Uiso 0.9517(9) 1 calc R U P A 1
C28 C 0.2618(3) 0.5895(2) 0.64310(13) 0.0293(6) Uani 0.9517(9) 1 d D U P A 1
H28A H 0.316443 0.542882 0.616070 0.035 Uiso 0.9517(9) 1 calc R U P A 1
H28B H 0.161114 0.575114 0.648394 0.035 Uiso 0.9517(9) 1 calc R U P A 1
C29 C 0.2015(4) 0.7739(3) 0.52801(14) 0.0361(7) Uani 0.9517(9) 1 d D U P A 1
H29A H 0.201047 0.853830 0.511194 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H29B H 0.103887 0.755151 0.532723 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H29C H 0.259929 0.735952 0.498045 0.054 Uiso 0.9517(9) 1 calc R U P A 1
C30 C 0.4618(3) 0.7399(3) 0.58472(15) 0.0357(7) Uani 0.9517(9) 1 d D U P A 1
H30A H 0.500342 0.687500 0.558933 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H30B H 0.511292 0.722166 0.624157 0.054 Uiso 0.9517(9) 1 calc R U P A 1
H30C H 0.475789 0.815014 0.559767 0.054 Uiso 0.9517(9) 1 calc R U P A 1
C25' C 0.243(3) 0.538(3) 0.8195(11) 0.036(4) Uani 0.0483(9) 1 d D U P A 2
H25C H 0.249280 0.464934 0.850383 0.043 Uiso 0.0483(9) 1 calc R U P A 2
H25D H 0.335021 0.566460 0.817834 0.043 Uiso 0.0483(9) 1 calc R U P A 2
C26' C -0.059(2) 0.607(4) 0.845(2) 0.043(7) Uani 0.0483(9) 1 d D U P A 2
H26D H -0.075589 0.529854 0.864337 0.064 Uiso 0.0483(9) 1 calc R U P A 2
H26E H -0.128927 0.655608 0.864835 0.064 Uiso 0.0483(9) 1 calc R U P A 2
H26F H -0.070417 0.624588 0.798525 0.064 Uiso 0.0483(9) 1 calc R U P A 2
C27' C 0.130(5) 0.574(3) 0.9431(7) 0.042(7) Uani 0.0483(9) 1 d D U P A 2
H27D H 0.095438 0.501687 0.958138 0.063 Uiso 0.0483(9) 1 calc R U P A 2
H27E H 0.230174 0.567104 0.951821 0.063 Uiso 0.0483(9) 1 calc R U P A 2
H27F H 0.073382 0.625705 0.965630 0.063 Uiso 0.0483(9) 1 calc R U P A 2
C28' C 0.381(2) 0.622(2) 0.6548(15) 0.034(4) Uani 0.0483(9) 1 d D U P A 2
H28C H 0.437747 0.651460 0.680330 0.040 Uiso 0.0483(9) 1 calc R U P A 2
H28D H 0.446670 0.580922 0.627805 0.040 Uiso 0.0483(9) 1 calc R U P A 2
C29' C 0.163(4) 0.684(4) 0.5601(19) 0.039(6) Uani 0.0483(9) 1 d D U P A 2
H29D H 0.221827 0.640513 0.533284 0.059 Uiso 0.0483(9) 1 calc R U P A 2
H29E H 0.096161 0.638924 0.589484 0.059 Uiso 0.0483(9) 1 calc R U P A 2
H29F H 0.110099 0.748246 0.532524 0.059 Uiso 0.0483(9) 1 calc R U P A 2
C30' C 0.392(5) 0.811(3) 0.5440(17) 0.034(6) Uani 0.0483(9) 1 d D U P A 2
H30D H 0.437220 0.766179 0.514848 0.051 Uiso 0.0483(9) 1 calc R U P A 2
H30E H 0.336136 0.877030 0.519398 0.051 Uiso 0.0483(9) 1 calc R U P A 2
H30F H 0.464908 0.833518 0.564542 0.051 Uiso 0.0483(9) 1 calc R U P A 2
C31 C 0.2013(3) 0.8098(2) 0.87013(13) 0.0294(6) Uani 1 1 d . . . . .
C32 C 0.3388(3) 0.7974(2) 0.89117(13) 0.0325(6) Uani 1 1 d . . . . .
C33 C 0.3703(4) 0.8681(3) 0.92594(14) 0.0384(7) Uani 1 1 d . . . . .
H33 H 0.463007 0.860225 0.939863 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2686(4) 0.9496(3) 0.94050(15) 0.0441(8) Uani 1 1 d . . . . .
H34 H 0.290626 0.996200 0.965134 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1351(4) 0.9628(2) 0.91909(15) 0.0410(7) Uani 1 1 d . . . . .
H35 H 0.066137 1.019697 0.928753 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0987(3) 0.8951(2) 0.88368(14) 0.0335(6) Uani 1 1 d . . . . .
C37 C 0.4572(3) 0.7131(2) 0.87341(14) 0.0347(6) Uani 1 1 d . . . . .
H37 H 0.412220 0.663013 0.854776 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5635(4) 0.7696(3) 0.82140(16) 0.0448(8) Uani 1 1 d . . . . .
H38A H 0.514791 0.807656 0.782668 0.067 Uiso 1 1 calc R U . . .
H38B H 0.639293 0.714210 0.811043 0.067 Uiso 1 1 calc R U . . .
H38C H 0.604768 0.823335 0.837017 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5324(4) 0.6412(3) 0.93130(17) 0.0486(8) Uani 1 1 d . . . . .
H39A H 0.595864 0.581055 0.918363 0.073 Uiso 1 1 calc R U . . .
H39B H 0.461513 0.610141 0.965387 0.073 Uiso 1 1 calc R U . . .
H39C H 0.588166 0.686067 0.947350 0.073 Uiso 1 1 calc R U . . .
C40 C -0.0453(3) 0.9178(2) 0.85635(15) 0.0385(7) Uani 1 1 d . . . . .
H40 H -0.065906 0.847632 0.848095 0.046 Uiso 1 1 calc R U . . .
C41 C -0.0378(4) 1.0042(3) 0.79109(15) 0.0474(8) Uani 1 1 d . . . . .
H41A H 0.039817 0.978939 0.762430 0.071 Uiso 1 1 calc R U . . .
H41B H -0.020340 1.074702 0.797767 0.071 Uiso 1 1 calc R U . . .
H41C H -0.128072 1.013926 0.771567 0.071 Uiso 1 1 calc R U . . .
C42 C -0.1665(4) 0.9531(3) 0.90196(16) 0.0492(9) Uani 1 1 d . . . . .
H42A H -0.156733 1.027009 0.905991 0.074 Uiso 1 1 calc R U . . .
H42B H -0.162988 0.900701 0.944383 0.074 Uiso 1 1 calc R U . . .
H42C H -0.257628 0.954304 0.884846 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1321(3) 0.9148(2) 0.63383(13) 0.0296(6) Uani 1 1 d . . . . .
C44 C 0.2066(3) 1.0049(2) 0.63159(13) 0.0310(6) Uani 1 1 d . . . . .
C45 C 0.1330(3) 1.1109(2) 0.62098(14) 0.0341(6) Uani 1 1 d . . . . .
H45 H 0.183141 1.171242 0.619497 0.041 Uiso 1 1 calc R U . . .
C46 C -0.0104(3) 1.1305(2) 0.61257(14) 0.0358(7) Uani 1 1 d . . . . .
H46 H -0.058962 1.203225 0.606196 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0825(3) 1.0428(2) 0.61357(14) 0.0347(6) Uani 1 1 d . . . . .
H47 H -0.181002 1.056117 0.607085 0.042 Uiso 1 1 calc R U . . .
C48 C -0.0139(3) 0.9350(2) 0.62389(13) 0.0327(6) Uani 1 1 d . . . . .
C49 C 0.3628(3) 0.9911(3) 0.64166(15) 0.0381(7) Uani 1 1 d . . . . .
H49 H 0.398983 0.910919 0.648401 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4459(4) 1.0549(3) 0.58172(19) 0.0520(9) Uani 1 1 d . . . . .
H50A H 0.431937 1.028280 0.544423 0.078 Uiso 1 1 calc R U . . .
H50B H 0.547368 1.043335 0.588619 0.078 Uiso 1 1 calc R U . . .
H50C H 0.411469 1.133744 0.573783 0.078 Uiso 1 1 calc R U . . .
C51 C 0.3899(4) 1.0269(3) 0.70072(19) 0.0505(9) Uani 1 1 d . . . . .
H51A H 0.361014 1.106457 0.694061 0.076 Uiso 1 1 calc R U . . .
H51B H 0.491428 1.010552 0.707546 0.076 Uiso 1 1 calc R U . . .
H51C H 0.334638 0.986922 0.738585 0.076 Uiso 1 1 calc R U . . .
C52 C -0.1014(3) 0.8432(2) 0.62628(15) 0.0356(6) Uani 1 1 d . . . . .
H52 H -0.034163 0.774126 0.628062 0.043 Uiso 1 1 calc R U . . .
C53 C -0.2021(4) 0.8233(3) 0.68711(18) 0.0505(9) Uani 1 1 d . . . . .
H53A H -0.267957 0.890377 0.687339 0.076 Uiso 1 1 calc R U . . .
H53B H -0.147086 0.804245 0.724936 0.076 Uiso 1 1 calc R U . . .
H53C H -0.256165 0.762471 0.688268 0.076 Uiso 1 1 calc R U . . .
C54 C -0.1819(4) 0.8653(3) 0.56590(17) 0.0435(7) Uani 1 1 d . . . . .
H54A H -0.114561 0.878526 0.527516 0.065 Uiso 1 1 calc R U . . .
H54B H -0.252612 0.930322 0.564051 0.065 Uiso 1 1 calc R U . . .
H54C H -0.230038 0.801091 0.567499 0.065 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 C1 2.242(3) . ?
Sn1 C28 2.288(3) . ?
Sn1 C25 2.293(3) . ?
Sn1 Li1 2.913(5) . ?
Sn1' C25' 2.264(17) . ?
Sn1' C28' 2.274(17) . ?
Sn1' C1 2.361(5) . ?
Li1 N1 1.921(5) . ?
Li1 N2 1.924(6) . ?
Li1 C43 2.735(6) . ?
Li1 P1 2.962(5) . ?
Li1 P2 3.097(5) . ?
C1 C6 1.412(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.493(4) . ?
C3 C4 1.373(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.399(4) . ?
C6 C16 1.502(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.381(4) . ?
C8 C13 1.507(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.389(5) . ?
C10 C14 1.510(5) . ?
C11 C12 1.386(4) . ?
C12 C15 1.503(4) . ?
C16 C21 1.403(4) . ?
C16 C17 1.411(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.498(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.381(5) . ?
C19 C23 1.510(4) . ?
C20 C21 1.398(4) . ?
C21 C24 1.495(5) . ?
N1 C31 1.429(4) . ?
N1 P1 1.598(2) . ?
P1 C25 1.766(3) . ?
P1 C26' 1.770(14) . ?
P1 C25' 1.790(15) . ?
P1 C27 1.800(3) . ?
P1 C27' 1.814(14) . ?
P1 C26 1.822(3) . ?
N2 C43 1.428(3) . ?
N2 P2 1.596(2) . ?
P2 C28' 1.772(15) . ?
P2 C28 1.773(3) . ?
P2 C29' 1.777(14) . ?
P2 C30 1.804(3) . ?
P2 C29 1.807(3) . ?
P2 C30' 1.823(15) . ?
C31 C32 1.411(4) . ?
C31 C36 1.414(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.523(4) . ?
C33 C34 1.382(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.390(4) . ?
C36 C40 1.517(5) . ?
C37 C38 1.523(4) . ?
C37 C39 1.525(4) . ?
C40 C42 1.523(4) . ?
C40 C41 1.540(4) . ?
C43 C48 1.409(4) . ?
C43 C44 1.416(4) . ?
C44 C45 1.393(4) . ?
C44 C49 1.508(4) . ?
C45 C46 1.378(4) . ?
C46 C47 1.382(4) . ?
C47 C48 1.397(4) . ?
C48 C52 1.513(4) . ?
C49 C51 1.522(5) . ?
C49 C50 1.532(5) . ?
C52 C53 1.520(4) . ?
C52 C54 1.532(5) . ?

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
C1 Sn1 C28 100.13(10) . . ?
C1 Sn1 C25 106.51(10) . . ?
C28 Sn1 C25 91.72(11) . . ?
C1 Sn1 Li1 173.15(12) . . ?
C28 Sn1 Li1 84.45(13) . . ?
C25 Sn1 Li1 68.05(13) . . ?
C25' Sn1' C28' 104.2(16) . . ?
C25' Sn1' C1 84.3(6) . . ?
C28' Sn1' C1 93.1(5) . . ?
N1 Li1 N2 147.1(3) . . ?
N1 Li1 C43 131.2(3) . . ?
N2 Li1 C43 29.68(12) . . ?
N1 Li1 Sn1 95.7(2) . . ?
N2 Li1 Sn1 90.7(2) . . ?
C43 Li1 Sn1 120.27(19) . . ?
N1 Li1 P1 29.44(11) . . ?
N2 Li1 P1 129.1(3) . . ?
C43 Li1 P1 133.2(2) . . ?
Sn1 Li1 P1 70.91(12) . . ?
N1 Li1 P2 152.0(3) . . ?
N2 Li1 P2 25.61(11) . . ?
C43 Li1 P2 54.62(11) . . ?
Sn1 Li1 P2 66.82(11) . . ?
P1 Li1 P2 123.28(18) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 Sn1 113.80(19) . . ?
C2 C1 Sn1 127.8(2) . . ?
C6 C1 Sn1' 131.2(2) . . ?
C2 C1 Sn1' 107.7(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 115.2(2) . . ?
C1 C2 C7 124.1(3) . . ?
C4 C3 C2 121.3(3) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C16 114.9(3) . . ?
C1 C6 C16 123.6(2) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C2 120.8(3) . . ?
C12 C7 C2 120.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 C13 119.1(3) . . ?
C7 C8 C13 121.2(3) . . ?
C8 C9 C10 122.4(3) . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C14 121.5(3) . . ?
C9 C10 C14 121.0(3) . . ?
C12 C11 C10 122.2(3) . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C15 119.9(3) . . ?
C7 C12 C15 120.7(3) . . ?
C21 C16 C17 119.6(3) . . ?
C21 C16 C6 123.1(3) . . ?
C17 C16 C6 116.7(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 119.8(3) . . ?
C16 C17 C22 120.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C23 121.7(3) . . ?
C18 C19 C23 120.2(3) . . ?
C19 C20 C21 122.7(3) . . ?
C20 C21 C16 118.5(3) . . ?
C20 C21 C24 119.3(3) . . ?
C16 C21 C24 122.1(3) . . ?
C31 N1 P1 124.07(18) . . ?
C31 N1 Li1 119.6(2) . . ?
P1 N1 Li1 114.3(2) . . ?
N1 P1 C25 108.65(13) . . ?
N1 P1 C26' 120.4(14) . . ?
N1 P1 C25' 102.8(13) . . ?
C26' P1 C25' 109.8(14) . . ?
N1 P1 C27 114.36(14) . . ?
C25 P1 C27 109.87(15) . . ?
N1 P1 C27' 111.3(14) . . ?
C26' P1 C27' 105.7(16) . . ?
C25' P1 C27' 106.1(14) . . ?
N1 P1 C26 114.38(14) . . ?
C25 P1 C26 108.09(15) . . ?
C27 P1 C26 101.17(16) . . ?
N1 P1 Li1 36.21(13) . . ?
C25 P1 Li1 72.50(14) . . ?
C26' P1 Li1 110.4(15) . . ?
C25' P1 Li1 74.4(12) . . ?
C27 P1 Li1 126.74(16) . . ?
C27' P1 Li1 141.3(14) . . ?
C26 P1 Li1 129.59(16) . . ?
C43 N2 P2 125.94(19) . . ?
C43 N2 Li1 108.5(2) . . ?
P2 N2 Li1 123.0(2) . . ?
N2 P2 C28' 104.5(13) . . ?
N2 P2 C28 109.55(13) . . ?
N2 P2 C29' 118.0(14) . . ?
C28' P2 C29' 113.2(15) . . ?
N2 P2 C30 114.84(14) . . ?
C28 P2 C30 105.19(15) . . ?
N2 P2 C29 111.88(14) . . ?
C28 P2 C29 112.26(15) . . ?
C30 P2 C29 102.87(15) . . ?
N2 P2 C30' 109.3(13) . . ?
C28' P2 C30' 108.2(19) . . ?
C29' P2 C30' 103.4(15) . . ?
N2 P2 Li1 31.41(13) . . ?
C28' P2 Li1 73.2(13) . . ?
C28 P2 Li1 88.40(13) . . ?
C29' P2 Li1 134.6(14) . . ?
C30 P2 Li1 100.34(15) . . ?
C29 P2 Li1 143.14(15) . . ?
C30' P2 Li1 117.5(13) . . ?
P1 C25 Sn1 113.61(14) . . ?
P2 C28 Sn1 108.66(14) . . ?
P1 C25' Sn1' 126.4(12) . . ?
P2 C28' Sn1' 108.2(9) . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 N1 120.2(2) . . ?
C36 C31 N1 120.1(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 118.7(3) . . ?
C31 C32 C37 121.8(3) . . ?
C34 C33 C32 121.0(3) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 121.7(3) . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C40 120.2(3) . . ?
C31 C36 C40 120.7(3) . . ?
C32 C37 C38 110.7(3) . . ?
C32 C37 C39 113.1(3) . . ?
C38 C37 C39 110.9(3) . . ?
C36 C40 C42 113.5(3) . . ?
C36 C40 C41 109.4(3) . . ?
C42 C40 C41 111.1(3) . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 N2 120.5(3) . . ?
C44 C43 N2 120.1(3) . . ?
C48 C43 Li1 124.2(2) . . ?
C44 C43 Li1 97.2(2) . . ?
N2 C43 Li1 41.84(16) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 C49 118.2(3) . . ?
C43 C44 C49 122.7(3) . . ?
C46 C45 C44 121.9(3) . . ?
C45 C46 C47 118.9(3) . . ?
C46 C47 C48 121.6(3) . . ?
C47 C48 C43 119.4(3) . . ?
C47 C48 C52 118.3(3) . . ?
C43 C48 C52 122.3(3) . . ?
C44 C49 C51 112.3(3) . . ?
C44 C49 C50 110.5(3) . . ?
C51 C49 C50 110.1(3) . . ?
C48 C52 C53 110.7(3) . . ?
C48 C52 C54 112.1(3) . . ?
C53 C52 C54 111.3(3) . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2356900'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 N P Sn'
_chemical_formula_sum            'C37 H48 N P Sn'
_chemical_formula_weight         656.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 '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                   12.065(8)
_cell_length_b                   19.678(13)
_cell_length_c                   14.365(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.21(2)
_cell_angle_gamma                90
_cell_volume                     3306(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.3075
_cell_measurement_theta_max      20.462

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.388
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91982
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         20.727
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6823
_reflns_number_gt                6078
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0136P)²+2.5948P] 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         6823
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.65859(2) 0.64605(2) 0.63000(2) 0.01693(5) Uani 1 1 d . . . . .
P1 P 0.57454(4) 0.53034(2) 0.72275(4) 0.01882(10) Uani 1 1 d . . . . .
N1 N 0.68219(13) 0.53545(7) 0.67527(11) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.73701(15) 0.70822(9) 0.76423(12) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.66903(15) 0.76294(9) 0.78288(12) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.70796(17) 0.80750(9) 0.85953(13) 0.0220(4) Uani 1 1 d . . . . .
H3 H 0.659132 0.842679 0.871184 0.026 Uiso 1 1 calc R U . . .
C4 C 0.81664(17) 0.80111(10) 0.91871(13) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.842634 0.831156 0.971312 0.028 Uiso 1 1 calc R U . . .
C5 C 0.88709(16) 0.74979(9) 0.89965(13) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.962545 0.745594 0.939000 0.024 Uiso 1 1 calc R U . . .
C6 C 0.84930(15) 0.70417(9) 0.82375(12) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.55359(16) 0.77787(9) 0.71815(13) 0.0181(4) Uani 1 1 d . . . . .
C8 C 0.45327(16) 0.76245(9) 0.74740(13) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.34695(17) 0.77578(9) 0.68546(14) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.279466 0.762966 0.703895 0.028 Uiso 1 1 calc R U . . .
C10 C 0.33757(17) 0.80744(10) 0.59729(14) 0.0262(4) Uani 1 1 d . . . . .
C11 C 0.43740(18) 0.82594(10) 0.57200(13) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.431917 0.849130 0.513037 0.030 Uiso 1 1 calc R U . . .
C12 C 0.54527(17) 0.81158(9) 0.63030(13) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.45865(18) 0.73215(10) 0.84496(14) 0.0262(4) Uani 1 1 d . . . . .
H13A H 0.386343 0.709110 0.843919 0.039 Uiso 1 1 calc R U . . .
H13B H 0.471572 0.768353 0.893268 0.039 Uiso 1 1 calc R U . . .
H13C H 0.521528 0.699308 0.861014 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2213(2) 0.82244(13) 0.53229(16) 0.0394(6) Uani 1 1 d . . . . .
H14A H 0.227468 0.825298 0.465640 0.059 Uiso 1 1 calc R U . . .
H14B H 0.193010 0.865749 0.551020 0.059 Uiso 1 1 calc R U . . .
H14C H 0.168038 0.785992 0.538067 0.059 Uiso 1 1 calc R U . . .
C15 C 0.65076(18) 0.83418(10) 0.59900(15) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.630426 0.871279 0.552407 0.042 Uiso 1 1 calc R U . . .
H15B H 0.681056 0.795872 0.569301 0.042 Uiso 1 1 calc R U . . .
H15C H 0.708936 0.849990 0.655049 0.042 Uiso 1 1 calc R U . . .
C16 C 0.93973(15) 0.65643(9) 0.80711(13) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.99627(16) 0.67191(10) 0.73459(13) 0.0218(4) Uani 1 1 d . . . . .
C18 C 1.09107(17) 0.63324(10) 0.72749(15) 0.0269(4) Uani 1 1 d . . . . .
H18 H 1.129382 0.644156 0.679027 0.032 Uiso 1 1 calc R U . . .
C19 C 1.13100(17) 0.57936(11) 0.78908(16) 0.0292(5) Uani 1 1 d . . . . .
C20 C 1.07421(16) 0.56461(10) 0.85970(15) 0.0254(4) Uani 1 1 d . . . . .
H20 H 1.100060 0.527661 0.902013 0.031 Uiso 1 1 calc R U . . .
C21 C 0.97970(16) 0.60261(9) 0.87056(13) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.95737(18) 0.73039(10) 0.66718(14) 0.0272(4) Uani 1 1 d . . . . .
H22A H 1.013291 0.738355 0.629090 0.041 Uiso 1 1 calc R U . . .
H22B H 0.950549 0.771300 0.704273 0.041 Uiso 1 1 calc R U . . .
H22C H 0.882910 0.719635 0.624227 0.041 Uiso 1 1 calc R U . . .
C23 C 1.23414(19) 0.53819(13) 0.7801(2) 0.0436(6) Uani 1 1 d . . . . .
H23A H 1.278318 0.524716 0.844187 0.065 Uiso 0.65(3) 1 calc R U P . .
H23B H 1.282226 0.565765 0.748873 0.065 Uiso 0.65(3) 1 calc R U P . .
H23C H 1.208534 0.497481 0.741533 0.065 Uiso 0.65(3) 1 calc R U P . .
H23D H 1.234401 0.533925 0.712208 0.065 Uiso 0.35(3) 1 calc R U P . .
H23E H 1.230492 0.492877 0.807522 0.065 Uiso 0.35(3) 1 calc R U P . .
H23F H 1.304185 0.561160 0.814863 0.065 Uiso 0.35(3) 1 calc R U P . .
C24 C 0.92482(18) 0.58537(10) 0.95138(14) 0.0267(4) Uani 1 1 d . . . . .
H24A H 0.898950 0.538008 0.945148 0.040 Uiso 0.67(2) 1 calc R U P . .
H24B H 0.859211 0.615377 0.948421 0.040 Uiso 0.67(2) 1 calc R U P . .
H24C H 0.980659 0.591544 1.013052 0.040 Uiso 0.67(2) 1 calc R U P . .
H24D H 0.926930 0.625278 0.992600 0.040 Uiso 0.33(2) 1 calc R U P . .
H24E H 0.966669 0.547909 0.989326 0.040 Uiso 0.33(2) 1 calc R U P . .
H24F H 0.845220 0.571742 0.924696 0.040 Uiso 0.33(2) 1 calc R U P . .
C25 C 0.50356(16) 0.60639(9) 0.68059(15) 0.0228(4) Uani 1 1 d . . . . .
H25A H 0.485183 0.634364 0.732095 0.027 Uiso 1 1 calc R U . . .
H25B H 0.434692 0.599539 0.627440 0.027 Uiso 1 1 calc R U . . .
C26 C 0.60987(18) 0.53155(12) 0.85264(15) 0.0316(5) Uani 1 1 d . . . . .
H26A H 0.657363 0.492018 0.877457 0.047 Uiso 1 1 calc R U . . .
H26B H 0.539397 0.530018 0.874962 0.047 Uiso 1 1 calc R U . . .
H26C H 0.651972 0.573280 0.875862 0.047 Uiso 1 1 calc R U . . .
C27 C 0.48565(17) 0.45549(9) 0.69276(16) 0.0273(4) Uani 1 1 d . . . . .
H27A H 0.530929 0.414902 0.716350 0.041 Uiso 1 1 calc R U . . .
H27B H 0.456765 0.452514 0.622891 0.041 Uiso 1 1 calc R U . . .
H27C H 0.421138 0.458548 0.722791 0.041 Uiso 1 1 calc R U . . .
C28 C 0.75825(15) 0.48092(8) 0.65706(13) 0.0169(4) Uani 1 1 d . . . . .
C29 C 0.86339(16) 0.51391(9) 0.63323(14) 0.0215(4) Uani 1 1 d . . . . .
H29A H 0.903491 0.542534 0.687817 0.026 Uiso 1 1 calc R U . . .
H29B H 0.838480 0.543543 0.576226 0.026 Uiso 1 1 calc R U . . .
C30 C 0.94592(17) 0.45934(10) 0.61297(15) 0.0250(4) Uani 1 1 d . . . . .
H30 H 1.014095 0.481812 0.598440 0.030 Uiso 1 1 calc R U . . .
C31 C 0.98463(17) 0.41333(10) 0.70118(15) 0.0271(4) Uani 1 1 d . . . . .
H31A H 1.037705 0.378183 0.688357 0.032 Uiso 1 1 calc R U . . .
H31B H 1.025554 0.440636 0.756945 0.032 Uiso 1 1 calc R U . . .
C32 C 0.88019(17) 0.37935(10) 0.72382(14) 0.0244(4) Uani 1 1 d . . . . .
H32 H 0.905464 0.349506 0.781479 0.029 Uiso 1 1 calc R U . . .
C33 C 0.79941(16) 0.43464(9) 0.74467(13) 0.0206(4) Uani 1 1 d . . . . .
H33A H 0.732684 0.412999 0.761238 0.025 Uiso 1 1 calc R U . . .
H33B H 0.839888 0.462180 0.800352 0.025 Uiso 1 1 calc R U . . .
C34 C 0.69822(16) 0.43688(9) 0.57017(13) 0.0213(4) Uani 1 1 d . . . . .
H34A H 0.630095 0.414859 0.583733 0.026 Uiso 1 1 calc R U . . .
H34B H 0.672276 0.466215 0.512960 0.026 Uiso 1 1 calc R U . . .
C35 C 0.77996(17) 0.38197(10) 0.54919(14) 0.0247(4) Uani 1 1 d . . . . .
H35 H 0.739574 0.353995 0.492945 0.030 Uiso 1 1 calc R U . . .
C36 C 0.88486(18) 0.41611(10) 0.52688(15) 0.0279(4) Uani 1 1 d . . . . .
H36A H 0.937711 0.381031 0.513511 0.034 Uiso 1 1 calc R U . . .
H36B H 0.860642 0.445214 0.469236 0.034 Uiso 1 1 calc R U . . .
C37 C 0.81830(18) 0.33632(9) 0.63770(15) 0.0257(4) Uani 1 1 d . . . . .
H37A H 0.870252 0.300518 0.624841 0.031 Uiso 1 1 calc R U . . .
H37B H 0.750939 0.313966 0.652157 0.031 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 2.269(2) . ?
Sn1 C1 2.284(2) . ?
Sn1 C25 2.303(2) . ?
Sn1 P1 2.9414(14) . ?
P1 N1 1.6116(17) . ?
P1 C25 1.756(2) . ?
P1 C26 1.809(2) . ?
P1 C27 1.811(2) . ?
N1 C28 1.476(2) . ?
C1 C6 1.416(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.400(3) . ?
C6 C16 1.503(3) . ?
C7 C12 1.407(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.510(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.389(3) . ?
C10 C14 1.511(3) . ?
C11 C12 1.393(3) . ?
C12 C15 1.517(3) . ?
C16 C21 1.403(3) . ?
C16 C17 1.411(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.503(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.387(3) . ?
C19 C23 1.517(3) . ?
C20 C21 1.404(3) . ?
C21 C24 1.510(3) . ?
C28 C33 1.534(3) . ?
C28 C29 1.537(3) . ?
C28 C34 1.546(3) . ?
C29 C30 1.540(3) . ?
C30 C36 1.532(3) . ?
C30 C31 1.534(3) . ?
C31 C32 1.530(3) . ?
C32 C37 1.533(3) . ?
C32 C33 1.538(3) . ?
C34 C35 1.542(3) . ?
C35 C37 1.533(3) . ?
C35 C36 1.535(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
N1 Sn1 C1 105.96(7) . . ?
N1 Sn1 C25 68.84(6) . . ?
C1 Sn1 C25 96.62(7) . . ?
N1 Sn1 P1 32.94(4) . . ?
C1 Sn1 P1 98.61(6) . . ?
C25 Sn1 P1 36.64(5) . . ?
N1 P1 C25 100.15(9) . . ?
N1 P1 C26 115.17(10) . . ?
C25 P1 C26 108.41(10) . . ?
N1 P1 C27 116.22(9) . . ?
C25 P1 C27 113.63(10) . . ?
C26 P1 C27 103.42(11) . . ?
N1 P1 Sn1 49.96(6) . . ?
C25 P1 Sn1 51.49(7) . . ?
C26 P1 Sn1 115.90(8) . . ?
C27 P1 Sn1 140.52(8) . . ?
C28 N1 P1 129.07(12) . . ?
C28 N1 Sn1 133.31(11) . . ?
P1 N1 Sn1 97.11(7) . . ?
C6 C1 C2 116.15(16) . . ?
C6 C1 Sn1 128.06(13) . . ?
C2 C1 Sn1 115.30(13) . . ?
C3 C2 C1 121.85(17) . . ?
C3 C2 C7 116.54(16) . . ?
C1 C2 C7 121.54(16) . . ?
C4 C3 C2 120.84(17) . . ?
C3 C4 C5 118.60(17) . . ?
C4 C5 C6 121.44(18) . . ?
C5 C6 C1 120.98(16) . . ?
C5 C6 C16 114.49(16) . . ?
C1 C6 C16 124.31(16) . . ?
C12 C7 C8 119.46(17) . . ?
C12 C7 C2 119.90(17) . . ?
C8 C7 C2 120.50(16) . . ?
C9 C8 C7 119.49(18) . . ?
C9 C8 C13 119.32(18) . . ?
C7 C8 C13 121.19(17) . . ?
C10 C9 C8 121.44(19) . . ?
C11 C10 C9 118.27(18) . . ?
C11 C10 C14 121.3(2) . . ?
C9 C10 C14 120.4(2) . . ?
C10 C11 C12 122.12(18) . . ?
C11 C12 C7 119.03(18) . . ?
C11 C12 C15 119.37(18) . . ?
C7 C12 C15 121.59(17) . . ?
C21 C16 C17 119.41(17) . . ?
C21 C16 C6 121.04(16) . . ?
C17 C16 C6 118.93(16) . . ?
C18 C17 C16 119.25(19) . . ?
C18 C17 C22 120.09(18) . . ?
C16 C17 C22 120.64(17) . . ?
C19 C18 C17 122.07(19) . . ?
C20 C19 C18 117.98(18) . . ?
C20 C19 C23 120.9(2) . . ?
C18 C19 C23 121.1(2) . . ?
C19 C20 C21 122.03(19) . . ?
C16 C21 C20 119.25(18) . . ?
C16 C21 C24 121.57(17) . . ?
C20 C21 C24 119.17(18) . . ?
P1 C25 Sn1 91.87(9) . . ?
N1 C28 C33 112.10(15) . . ?
N1 C28 C29 108.39(14) . . ?
C33 C28 C29 108.35(15) . . ?
N1 C28 C34 111.23(15) . . ?
C33 C28 C34 108.83(15) . . ?
C29 C28 C34 107.79(15) . . ?
C28 C29 C30 110.80(15) . . ?
C36 C30 C31 109.13(17) . . ?
C36 C30 C29 109.54(17) . . ?
C31 C30 C29 109.59(16) . . ?
C32 C31 C30 109.50(17) . . ?
C31 C32 C37 109.45(17) . . ?
C31 C32 C33 109.06(16) . . ?
C37 C32 C33 109.96(16) . . ?
C28 C33 C32 110.67(15) . . ?
C35 C34 C28 110.82(16) . . ?
C37 C35 C36 109.48(17) . . ?
C37 C35 C34 109.02(16) . . ?
C36 C35 C34 109.50(16) . . ?
C30 C36 C35 109.40(16) . . ?
C35 C37 C32 109.49(16) . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2356901'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 N3 P Sn'
_chemical_formula_sum            'C46 H62 N3 P Sn'
_chemical_formula_weight         806.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.354(2)
_cell_length_b                   38.331(3)
_cell_length_c                   23.653(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.67(2)
_cell_angle_gamma                90
_cell_volume                     8384(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.3045
_cell_measurement_theta_max      25.039

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            363908
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.062
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14813
_reflns_number_gt                13953
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0117P)²+22.8574P] 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         14813
_refine_ls_number_parameters     954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.8137(3) 0.45154(8) 0.88714(13) 0.0185(6) Uani 1 1 d . . . . .
C1 C 0.8339(3) 0.44654(8) 0.82983(13) 0.0155(6) Uani 1 1 d . . . . .
N1 N 0.5397(3) 0.51618(6) 0.63887(10) 0.0144(5) Uani 1 1 d . . . . .
P1 P 0.61291(8) 0.48083(2) 0.62524(3) 0.01413(16) Uani 1 1 d . . . . .
N2 N 0.8071(3) 0.54012(7) 0.79840(11) 0.0176(5) Uani 1 1 d . . . . .
P2 P 0.13490(9) 0.24835(2) 0.61042(3) 0.01726(17) Uani 1 1 d . . . . .
N3 N 0.5785(3) 0.54336(7) 0.79456(10) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.0649(3) 0.21243(7) 0.62154(11) 0.0173(5) Uani 1 1 d . . . . .
N5 N 0.0945(3) 0.18450(7) 0.77652(11) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.3218(3) 0.18786(7) 0.78062(11) 0.0185(6) Uani 1 1 d . . . . .
Sn1 Sn 0.64791(2) 0.46367(2) 0.76264(2) 0.01356(6) Uani 1 1 d . . . . .
Sn2 Sn 0.16456(2) 0.26475(2) 0.74891(2) 0.01611(6) Uani 1 1 d . . . . .
C3 C 0.9117(4) 0.43827(9) 0.93240(14) 0.0249(7) Uani 1 1 d . . . . .
H3 H 0.896257 0.442115 0.970690 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0313(4) 0.41955(10) 0.92172(15) 0.0303(8) Uani 1 1 d . . . . .
H4 H 1.098636 0.410843 0.952601 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0524(3) 0.41360(9) 0.86612(14) 0.0239(7) Uani 1 1 d . . . . .
H5 H 1.134004 0.400529 0.858875 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9552(3) 0.42657(8) 0.82026(13) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.6831(3) 0.47026(8) 0.90215(12) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.6946(4) 0.50476(9) 0.92242(13) 0.0211(7) Uani 1 1 d . . . . .
C9 C 0.5704(4) 0.52198(10) 0.93354(13) 0.0256(8) Uani 1 1 d . . . . .
H9 H 0.578027 0.545456 0.946546 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4370(4) 0.50592(10) 0.92621(14) 0.0281(8) Uani 1 1 d . . . . .
C11 C 0.4291(4) 0.47115(10) 0.90973(13) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.338657 0.459465 0.906625 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5496(3) 0.45281(9) 0.89756(13) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.8390(4) 0.52278(9) 0.93597(14) 0.0264(8) Uani 1 1 d . . . . .
H13A H 0.825157 0.548083 0.932798 0.040 Uiso 1 1 calc R U . . .
H13B H 0.902271 0.515093 0.908923 0.040 Uiso 1 1 calc R U . . .
H13C H 0.883410 0.516864 0.974993 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3033(4) 0.52571(12) 0.93679(16) 0.0412(10) Uani 1 1 d . . . . .
H14A H 0.222498 0.509380 0.936428 0.062 Uiso 1 1 calc R U . . .
H14B H 0.278488 0.543210 0.906707 0.062 Uiso 1 1 calc R U . . .
H14C H 0.322286 0.537325 0.974076 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5358(4) 0.41470(10) 0.88214(15) 0.0286(8) Uani 1 1 d . . . . .
H15A H 0.443942 0.405716 0.891331 0.043 Uiso 1 1 calc R U . . .
H15B H 0.616115 0.401740 0.903933 0.043 Uiso 1 1 calc R U . . .
H15C H 0.538319 0.411863 0.841126 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9793(3) 0.41718(8) 0.76079(13) 0.0156(6) Uani 1 1 d . . . . .
C17 C 1.0851(3) 0.43362(8) 0.73456(13) 0.0173(6) Uani 1 1 d . . . . .
C18 C 1.0983(3) 0.42518(8) 0.67802(14) 0.0199(7) Uani 1 1 d . . . . .
H18 H 1.168494 0.436949 0.659950 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0114(3) 0.40004(8) 0.64760(14) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.9117(3) 0.38259(8) 0.67534(14) 0.0207(7) Uani 1 1 d . . . . .
H20 H 0.854173 0.364677 0.655660 0.025 Uiso 1 1 calc R U . . .
C21 C 0.8940(3) 0.39072(8) 0.73145(14) 0.0182(6) Uani 1 1 d . . . . .
C22 C 1.1900(3) 0.45965(9) 0.76578(14) 0.0219(7) Uani 1 1 d . . . . .
H22A H 1.206869 0.478534 0.739634 0.033 Uiso 1 1 calc R U . . .
H22B H 1.281802 0.447969 0.779683 0.033 Uiso 1 1 calc R U . . .
H22C H 1.149445 0.469337 0.798272 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0258(4) 0.39173(10) 0.58615(15) 0.0318(8) Uani 1 1 d . . . . .
H23A H 0.982154 0.368927 0.575811 0.048 Uiso 1 1 calc R U . . .
H23B H 1.128376 0.391200 0.581894 0.048 Uiso 1 1 calc R U . . .
H23C H 0.976188 0.409683 0.560967 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7852(4) 0.37079(9) 0.75943(15) 0.0250(7) Uani 1 1 d . . . . .
H24A H 0.777544 0.346906 0.744508 0.038 Uiso 1 1 calc R U . . .
H24B H 0.690735 0.382282 0.751142 0.038 Uiso 1 1 calc R U . . .
H24C H 0.816276 0.370202 0.800883 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7502(3) 0.47056(8) 0.68254(12) 0.0159(6) Uani 1 1 d . . . . .
H25A H 0.822628 0.489579 0.688105 0.019 Uiso 1 1 calc R U . . .
H25B H 0.799913 0.448800 0.674061 0.019 Uiso 1 1 calc R U . . .
C26 C 0.6869(4) 0.47997(9) 0.55856(14) 0.0262(7) Uani 1 1 d . . . . .
H26A H 0.705343 0.455766 0.548450 0.039 Uiso 1 1 calc R U . . .
H26B H 0.777684 0.493156 0.563081 0.039 Uiso 1 1 calc R U . . .
H26C H 0.617625 0.490536 0.528161 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4950(4) 0.44304(8) 0.61633(15) 0.0244(7) Uani 1 1 d . . . . .
H27A H 0.552856 0.422002 0.613225 0.037 Uiso 1 1 calc R U . . .
H27B H 0.424543 0.445753 0.581498 0.037 Uiso 1 1 calc R U . . .
H27C H 0.443993 0.440952 0.649436 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4686(3) 0.54162(8) 0.60351(12) 0.0129(6) Uani 1 1 d . . . . .
C29 C 0.5472(3) 0.56882(8) 0.58151(13) 0.0155(6) Uani 1 1 d . . . . .
C30 C 0.4732(3) 0.59549(8) 0.54923(13) 0.0171(6) Uani 1 1 d . . . . .
H30 H 0.526748 0.613281 0.533874 0.021 Uiso 1 1 calc R U . . .
C31 C 0.3236(3) 0.59659(8) 0.53907(13) 0.0184(6) Uani 1 1 d . . . . .
H31 H 0.274860 0.615048 0.517319 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2463(3) 0.57049(8) 0.56101(13) 0.0164(6) Uani 1 1 d . . . . .
H32 H 0.143619 0.571323 0.554274 0.020 Uiso 1 1 calc R U . . .
C33 C 0.3147(3) 0.54297(8) 0.59276(12) 0.0136(6) Uani 1 1 d . . . . .
C34 C 0.7113(3) 0.56966(8) 0.59657(14) 0.0198(7) Uani 1 1 d . . . . .
H34 H 0.746002 0.545115 0.594085 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7869(4) 0.59141(9) 0.55573(15) 0.0265(8) Uani 1 1 d . . . . .
H35A H 0.891871 0.588548 0.565452 0.040 Uiso 1 1 calc R U . . .
H35B H 0.761739 0.616057 0.559170 0.040 Uiso 1 1 calc R U . . .
H35C H 0.755692 0.583576 0.516366 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7561(3) 0.58147(10) 0.65828(15) 0.0268(8) Uani 1 1 d . . . . .
H36A H 0.860049 0.577621 0.669533 0.040 Uiso 1 1 calc R U . . .
H36B H 0.702496 0.568041 0.683438 0.040 Uiso 1 1 calc R U . . .
H36C H 0.734471 0.606347 0.661513 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2247(3) 0.51444(8) 0.61418(13) 0.0160(6) Uani 1 1 d . . . . .
H37 H 0.291432 0.498674 0.639474 0.019 Uiso 1 1 calc R U . . .
C38 C 0.1129(4) 0.52867(9) 0.64909(15) 0.0261(8) Uani 1 1 d . . . . .
H38A H 0.061052 0.509206 0.663647 0.039 Uiso 1 1 calc R U . . .
H38B H 0.043950 0.543546 0.624732 0.039 Uiso 1 1 calc R U . . .
H38C H 0.161805 0.542387 0.681268 0.039 Uiso 1 1 calc R U . . .
C39 C 0.1484(4) 0.49267(9) 0.56413(15) 0.0292(8) Uani 1 1 d . . . . .
H39A H 0.091649 0.474191 0.578844 0.044 Uiso 1 1 calc R U . . .
H39B H 0.220781 0.482178 0.543396 0.044 Uiso 1 1 calc R U . . .
H39C H 0.084090 0.507720 0.538186 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6851(3) 0.52137(8) 0.78465(12) 0.0159(6) Uani 1 1 d . . . . .
C41 C 0.9506(3) 0.52743(9) 0.79213(14) 0.0229(7) Uani 1 1 d . . . . .
H41A H 1.016706 0.531345 0.827819 0.034 Uiso 1 1 calc R U . . .
H41B H 0.985869 0.539996 0.760897 0.034 Uiso 1 1 calc R U . . .
H41C H 0.945667 0.502423 0.783464 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7783(4) 0.57320(8) 0.81743(14) 0.0232(7) Uani 1 1 d . . . . .
C43 C 0.8949(4) 0.59880(10) 0.83684(18) 0.0370(9) Uani 1 1 d . . . . .
H43A H 0.852218 0.620260 0.849394 0.055 Uiso 1 1 calc R U . . .
H43B H 0.947937 0.604117 0.805171 0.055 Uiso 1 1 calc R U . . .
H43C H 0.961548 0.588880 0.868749 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6332(4) 0.57515(8) 0.81576(13) 0.0226(7) Uani 1 1 d . . . . .
C45 C 0.5421(4) 0.60291(10) 0.83594(16) 0.0332(9) Uani 1 1 d . . . . .
H45A H 0.601737 0.623525 0.847082 0.050 Uiso 1 1 calc R U . . .
H45B H 0.500415 0.594385 0.868945 0.050 Uiso 1 1 calc R U . . .
H45C H 0.464171 0.609135 0.805095 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4250(3) 0.53469(9) 0.78264(15) 0.0248(7) Uani 1 1 d . . . . .
H46A H 0.367450 0.555652 0.786674 0.037 Uiso 0.57(4) 1 calc R U P . .
H46B H 0.402648 0.516868 0.809702 0.037 Uiso 0.57(4) 1 calc R U P . .
H46C H 0.401867 0.525712 0.743532 0.037 Uiso 0.57(4) 1 calc R U P . .
H46D H 0.413860 0.509836 0.773265 0.037 Uiso 0.43(4) 1 calc R U P . .
H46E H 0.378662 0.548620 0.750237 0.037 Uiso 0.43(4) 1 calc R U P . .
H46F H 0.379443 0.539777 0.816407 0.037 Uiso 0.43(4) 1 calc R U P . .
C47 C 0.3503(3) 0.28042(8) 0.81713(13) 0.0155(6) Uani 1 1 d . . . . .
C48 C 0.4727(3) 0.29989(8) 0.80796(13) 0.0150(6) Uani 1 1 d . . . . .
C49 C 0.5729(3) 0.31172(8) 0.85375(13) 0.0195(7) Uani 1 1 d . . . . .
H49 H 0.655638 0.324323 0.846476 0.023 Uiso 1 1 calc R U . . .
C50 C 0.5528(3) 0.30525(9) 0.90978(14) 0.0231(7) Uani 1 1 d . . . . .
H50 H 0.621929 0.313125 0.940745 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4313(3) 0.28721(9) 0.92005(13) 0.0217(7) Uani 1 1 d . . . . .
H51 H 0.415629 0.283268 0.958296 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3309(3) 0.27470(8) 0.87451(13) 0.0178(6) Uani 1 1 d . . . . .
C53 C 0.4941(3) 0.31039(8) 0.74882(13) 0.0162(6) Uani 1 1 d . . . . .
C54 C 0.5976(3) 0.29428(8) 0.72040(13) 0.0179(6) Uani 1 1 d . . . . .
C55 C 0.6095(4) 0.30438(9) 0.66468(14) 0.0237(7) Uani 1 1 d . . . . .
H55 H 0.678540 0.293097 0.645326 0.028 Uiso 1 1 calc R U . . .
C56 C 0.5232(4) 0.33049(9) 0.63666(14) 0.0263(8) Uani 1 1 d . . . . .
C57 C 0.4267(4) 0.34726(9) 0.66631(14) 0.0254(7) Uani 1 1 d . . . . .
H57 H 0.369784 0.365806 0.648252 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4103(3) 0.33783(8) 0.72180(14) 0.0192(7) Uani 1 1 d . . . . .
C59 C 0.7016(3) 0.26728(9) 0.74939(14) 0.0232(7) Uani 1 1 d . . . . .
H59A H 0.702074 0.246894 0.724424 0.035 Uiso 1 1 calc R U . . .
H59B H 0.671105 0.260199 0.785556 0.035 Uiso 1 1 calc R U . . .
H59C H 0.799089 0.277260 0.756995 0.035 Uiso 1 1 calc R U . . .
C60 C 0.5368(5) 0.34072(11) 0.57608(15) 0.0399(10) Uani 1 1 d . . . . .
H60A H 0.457566 0.356522 0.561244 0.060 Uiso 0.60(5) 1 calc R U P . .
H60B H 0.532006 0.319773 0.552114 0.060 Uiso 0.60(5) 1 calc R U P . .
H60C H 0.629517 0.352509 0.575539 0.060 Uiso 0.60(5) 1 calc R U P . .
H60D H 0.621826 0.329347 0.564687 0.060 Uiso 0.40(5) 1 calc R U P . .
H60E H 0.547387 0.366096 0.573817 0.060 Uiso 0.40(5) 1 calc R U P . .
H60F H 0.449876 0.333361 0.550392 0.060 Uiso 0.40(5) 1 calc R U P . .
C61 C 0.3058(4) 0.35765(9) 0.75234(15) 0.0265(8) Uani 1 1 d . . . . .
H61A H 0.305767 0.382301 0.741330 0.040 Uiso 1 1 calc R U . . .
H61B H 0.335270 0.355563 0.793756 0.040 Uiso 1 1 calc R U . . .
H61C H 0.208424 0.348001 0.741829 0.040 Uiso 1 1 calc R U . . .
C62 C 0.2001(3) 0.25593(8) 0.88899(13) 0.0188(7) Uani 1 1 d . . . . .
C63 C 0.0673(4) 0.27357(9) 0.88554(13) 0.0214(7) Uani 1 1 d . . . . .
C64 C -0.0546(4) 0.25536(10) 0.89640(14) 0.0255(7) Uani 1 1 d . . . . .
H64 H -0.144357 0.267295 0.893603 0.031 Uiso 1 1 calc R U . . .
C65 C -0.0486(4) 0.22013(10) 0.91125(14) 0.0265(8) Uani 1 1 d . . . . .
C66 C 0.0848(4) 0.20383(9) 0.91790(13) 0.0237(7) Uani 1 1 d . . . . .
H66 H 0.091626 0.180102 0.929613 0.028 Uiso 1 1 calc R U . . .
C67 C 0.2093(4) 0.22115(9) 0.90794(13) 0.0201(7) Uani 1 1 d . . . . .
C68 C 0.0556(4) 0.31196(9) 0.87265(15) 0.0271(8) Uani 1 1 d . . . . .
H68A H -0.039236 0.320472 0.879348 0.041 Uiso 1 1 calc R U . . .
H68B H 0.066519 0.315939 0.832601 0.041 Uiso 1 1 calc R U . . .
H68C H 0.131785 0.324492 0.897603 0.041 Uiso 1 1 calc R U . . .
C69 C -0.1836(4) 0.20037(11) 0.91936(17) 0.0371(9) Uani 1 1 d . . . . .
H69A H -0.166444 0.187525 0.955583 0.056 Uiso 1 1 calc R U . . .
H69B H -0.208530 0.183906 0.887709 0.056 Uiso 1 1 calc R U . . .
H69C H -0.263463 0.216830 0.920069 0.056 Uiso 1 1 calc R U . . .
C70 C 0.3532(4) 0.20255(9) 0.91965(14) 0.0238(7) Uani 1 1 d . . . . .
H70A H 0.337222 0.177278 0.918486 0.036 Uiso 1 1 calc R U . . .
H70B H 0.403168 0.209226 0.957523 0.036 Uiso 1 1 calc R U . . .
H70C H 0.412493 0.209094 0.890519 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2685(3) 0.25899(8) 0.66907(13) 0.0178(6) Uani 1 1 d . . . . .
H71A H 0.316621 0.281084 0.661232 0.021 Uiso 1 1 calc R U . . .
H71B H 0.342607 0.240373 0.674740 0.021 Uiso 1 1 calc R U . . .
C72 C 0.0131(4) 0.28577(9) 0.60258(15) 0.0272(8) Uani 1 1 d . . . . .
H72A H 0.069414 0.307241 0.601279 0.041 Uiso 1 1 calc R U . . .
H72B H -0.040228 0.286713 0.635161 0.041 Uiso 1 1 calc R U . . .
H72C H -0.055264 0.283464 0.567068 0.041 Uiso 1 1 calc R U . . .
C73 C 0.2142(4) 0.25141(10) 0.54495(14) 0.0280(8) Uani 1 1 d . . . . .
H73A H 0.239273 0.275759 0.538425 0.042 Uiso 1 1 calc R U . . .
H73B H 0.144475 0.243109 0.512661 0.042 Uiso 1 1 calc R U . . .
H73C H 0.301733 0.237021 0.548505 0.042 Uiso 1 1 calc R U . . .
C74 C -0.0062(3) 0.18758(8) 0.58377(13) 0.0171(6) Uani 1 1 d . . . . .
C75 C -0.1585(3) 0.18701(8) 0.57009(13) 0.0181(6) Uani 1 1 d . . . . .
C76 C -0.2251(3) 0.16083(9) 0.53454(14) 0.0239(7) Uani 1 1 d . . . . .
H76 H -0.327531 0.160676 0.525129 0.029 Uiso 1 1 calc R U . . .
C77 C -0.1454(4) 0.13505(9) 0.51264(15) 0.0257(7) Uani 1 1 d . . . . .
H77 H -0.192550 0.117536 0.488210 0.031 Uiso 1 1 calc R U . . .
C78 C 0.0044(4) 0.13505(9) 0.52677(14) 0.0216(7) Uani 1 1 d . . . . .
H78 H 0.059301 0.117294 0.512006 0.026 Uiso 1 1 calc R U . . .
C79 C 0.0750(3) 0.16063(8) 0.56217(13) 0.0179(6) Uani 1 1 d . . . . .
C80 C -0.2515(3) 0.21489(8) 0.59219(13) 0.0192(7) Uani 1 1 d . . . . .
H80 H -0.186334 0.230433 0.618508 0.023 Uiso 1 1 calc R U . . .
C81 C -0.3629(4) 0.19925(9) 0.62617(15) 0.0269(8) Uani 1 1 d . . . . .
H81A H -0.418805 0.218064 0.640451 0.040 Uiso 1 1 calc R U . . .
H81B H -0.312999 0.185833 0.658523 0.040 Uiso 1 1 calc R U . . .
H81C H -0.428320 0.183844 0.601302 0.040 Uiso 1 1 calc R U . . .
C82 C -0.3293(4) 0.23743(10) 0.54381(15) 0.0313(8) Uani 1 1 d . . . . .
H82A H -0.384797 0.255643 0.559830 0.047 Uiso 1 1 calc R U . . .
H82B H -0.394965 0.222826 0.517589 0.047 Uiso 1 1 calc R U . . .
H82C H -0.257923 0.248264 0.522959 0.047 Uiso 1 1 calc R U . . .
C83 C 0.2388(3) 0.15939(9) 0.57962(14) 0.0204(7) Uani 1 1 d . . . . .
H83 H 0.275945 0.183698 0.576865 0.025 Uiso 1 1 calc R U . . .
C84 C 0.2770(4) 0.14793(9) 0.64213(14) 0.0261(7) Uani 1 1 d . . . . .
H84A H 0.380210 0.151896 0.655118 0.039 Uiso 1 1 calc R U . . .
H84B H 0.255138 0.123074 0.645375 0.039 Uiso 1 1 calc R U . . .
H84C H 0.220001 0.161504 0.665873 0.039 Uiso 1 1 calc R U . . .
C85 C 0.3173(4) 0.13631(10) 0.54120(15) 0.0276(8) Uani 1 1 d . . . . .
H85A H 0.421936 0.138211 0.553116 0.041 Uiso 1 1 calc R U . . .
H85B H 0.292714 0.143968 0.501385 0.041 Uiso 1 1 calc R U . . .
H85C H 0.287267 0.111991 0.544508 0.041 Uiso 1 1 calc R U . . .
C86 C 0.2004(3) 0.20683(8) 0.76838(12) 0.0180(6) Uani 1 1 d . . . . .
C87 C -0.0593(4) 0.19312(10) 0.76517(15) 0.0271(8) Uani 1 1 d . . . . .
H87A H -0.107847 0.177814 0.735051 0.041 Uiso 0.51(4) 1 calc R U P . .
H87B H -0.071051 0.217477 0.752715 0.041 Uiso 0.51(4) 1 calc R U P . .
H87C H -0.102228 0.189869 0.800125 0.041 Uiso 0.51(4) 1 calc R U P . .
H87D H -0.079570 0.212293 0.790210 0.041 Uiso 0.49(4) 1 calc R U P . .
H87E H -0.116366 0.172630 0.772546 0.041 Uiso 0.49(4) 1 calc R U P . .
H87F H -0.085189 0.200238 0.725135 0.041 Uiso 0.49(4) 1 calc R U P . .
C88 C 0.1485(4) 0.15210(8) 0.79543(13) 0.0228(7) Uani 1 1 d . . . . .
C89 C 0.0563(4) 0.12381(10) 0.81293(16) 0.0330(9) Uani 1 1 d . . . . .
H89A H 0.115693 0.103115 0.823702 0.049 Uiso 1 1 calc R U . . .
H89B H -0.019468 0.118035 0.780990 0.049 Uiso 1 1 calc R U . . .
H89C H 0.011631 0.131586 0.845674 0.049 Uiso 1 1 calc R U . . .
C90 C 0.2930(4) 0.15397(8) 0.79751(14) 0.0229(7) Uani 1 1 d . . . . .
C91 C 0.4082(4) 0.12812(10) 0.81487(17) 0.0358(9) Uani 1 1 d . . . . .
H91A H 0.365091 0.106471 0.826535 0.054 Uiso 1 1 calc R U . . .
H91B H 0.476028 0.137354 0.846998 0.054 Uiso 1 1 calc R U . . .
H91C H 0.459829 0.123350 0.782608 0.054 Uiso 1 1 calc R U . . .
C92 C 0.4664(3) 0.20065(9) 0.77500(15) 0.0231(7) Uani 1 1 d . . . . .
H92A H 0.532522 0.195879 0.810373 0.035 Uiso 1 1 calc R U . . .
H92B H 0.462308 0.225841 0.767890 0.035 Uiso 1 1 calc R U . . .
H92C H 0.501072 0.188783 0.742968 0.035 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
C2 C3 1.396(4) . ?
C2 C1 1.410(4) . ?
C2 C7 1.505(4) . ?
C1 C6 1.415(4) . ?
C1 Sn1 2.269(3) . ?
N1 C28 1.388(4) . ?
N1 P1 1.573(3) . ?
P1 C25 1.766(3) . ?
P1 C27 1.813(3) . ?
P1 C26 1.816(3) . ?
N2 C40 1.346(4) . ?
N2 C42 1.385(4) . ?
N2 C41 1.456(4) . ?
P2 N4 1.564(3) . ?
P2 C71 1.769(3) . ?
P2 C73 1.819(3) . ?
P2 C72 1.824(3) . ?
N3 C40 1.353(4) . ?
N3 C44 1.386(4) . ?
N3 C46 1.459(4) . ?
N4 C74 1.403(4) . ?
N5 C86 1.345(4) . ?
N5 C88 1.389(4) . ?
N5 C87 1.461(4) . ?
N6 C86 1.343(4) . ?
N6 C90 1.397(4) . ?
N6 C92 1.463(4) . ?
Sn1 C25 2.263(3) . ?
Sn1 C40 2.287(3) . ?
Sn2 C71 2.261(3) . ?
Sn2 C47 2.267(3) . ?
Sn2 C86 2.282(3) . ?
C3 C4 1.384(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.398(4) . ?
C6 C16 1.502(4) . ?
C7 C8 1.405(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.507(5) . ?
C9 C10 1.379(5) . ?
C10 C11 1.387(5) . ?
C10 C14 1.516(5) . ?
C11 C12 1.395(5) . ?
C12 C15 1.506(5) . ?
C16 C17 1.396(4) . ?
C16 C21 1.407(4) . ?
C17 C18 1.399(5) . ?
C17 C22 1.512(4) . ?
C18 C19 1.389(5) . ?
C19 C20 1.390(5) . ?
C19 C23 1.514(5) . ?
C20 C21 1.397(5) . ?
C21 C24 1.504(4) . ?
C28 C29 1.419(4) . ?
C28 C33 1.424(4) . ?
C29 C30 1.396(4) . ?
C29 C34 1.523(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.394(4) . ?
C33 C37 1.513(4) . ?
C34 C36 1.525(5) . ?
C34 C35 1.528(4) . ?
C37 C38 1.528(4) . ?
C37 C39 1.534(4) . ?
C42 C44 1.354(5) . ?
C42 C43 1.488(5) . ?
C44 C45 1.486(5) . ?
C47 C48 1.411(4) . ?
C47 C52 1.413(4) . ?
C48 C49 1.397(4) . ?
C48 C53 1.498(4) . ?
C49 C50 1.389(5) . ?
C50 C51 1.383(5) . ?
C51 C52 1.402(4) . ?
C52 C62 1.503(4) . ?
C53 C54 1.403(4) . ?
C53 C58 1.406(4) . ?
C54 C55 1.394(5) . ?
C54 C59 1.512(4) . ?
C55 C56 1.390(5) . ?
C56 C57 1.382(5) . ?
C56 C60 1.509(5) . ?
C57 C58 1.392(5) . ?
C58 C61 1.506(5) . ?
C62 C67 1.405(5) . ?
C62 C63 1.406(5) . ?
C63 C64 1.393(5) . ?
C63 C68 1.503(5) . ?
C64 C65 1.394(5) . ?
C65 C66 1.383(5) . ?
C65 C69 1.509(5) . ?
C66 C67 1.391(5) . ?
C67 C70 1.511(5) . ?
C74 C75 1.413(4) . ?
C74 C79 1.422(4) . ?
C75 C76 1.394(5) . ?
C75 C80 1.519(4) . ?
C76 C77 1.385(5) . ?
C77 C78 1.391(5) . ?
C78 C79 1.390(4) . ?
C79 C83 1.526(4) . ?
C80 C82 1.528(5) . ?
C80 C81 1.531(4) . ?
C83 C84 1.532(5) . ?
C83 C85 1.532(4) . ?
C88 C90 1.347(5) . ?
C88 C89 1.483(5) . ?
C90 C91 1.476(5) . ?

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
C3 C2 C1 121.3(3) . . ?
C3 C2 C7 117.1(3) . . ?
C1 C2 C7 121.6(3) . . ?
C2 C1 C6 117.1(3) . . ?
C2 C1 Sn1 115.7(2) . . ?
C6 C1 Sn1 126.4(2) . . ?
C28 N1 P1 131.7(2) . . ?
N1 P1 C25 108.87(14) . . ?
N1 P1 C27 115.86(15) . . ?
C25 P1 C27 105.69(16) . . ?
N1 P1 C26 115.36(15) . . ?
C25 P1 C26 109.53(15) . . ?
C27 P1 C26 100.91(16) . . ?
C40 N2 C42 111.6(3) . . ?
C40 N2 C41 123.9(3) . . ?
C42 N2 C41 124.5(3) . . ?
N4 P2 C71 109.58(14) . . ?
N4 P2 C73 115.77(15) . . ?
C71 P2 C73 108.80(16) . . ?
N4 P2 C72 116.01(16) . . ?
C71 P2 C72 104.78(16) . . ?
C73 P2 C72 101.04(17) . . ?
C40 N3 C44 111.7(3) . . ?
C40 N3 C46 123.6(3) . . ?
C44 N3 C46 124.7(3) . . ?
C74 N4 P2 131.4(2) . . ?
C86 N5 C88 112.0(3) . . ?
C86 N5 C87 123.8(3) . . ?
C88 N5 C87 124.2(3) . . ?
C86 N6 C90 111.8(3) . . ?
C86 N6 C92 124.2(3) . . ?
C90 N6 C92 123.9(3) . . ?
C25 Sn1 C1 104.10(11) . . ?
C25 Sn1 C40 90.49(11) . . ?
C1 Sn1 C40 92.65(11) . . ?
C71 Sn2 C47 103.93(11) . . ?
C71 Sn2 C86 90.28(11) . . ?
C47 Sn2 C86 92.33(11) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C16 118.0(3) . . ?
C1 C6 C16 121.1(3) . . ?
C8 C7 C12 119.7(3) . . ?
C8 C7 C2 120.4(3) . . ?
C12 C7 C2 119.9(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C13 119.2(3) . . ?
C7 C8 C13 121.6(3) . . ?
C10 C9 C8 121.9(3) . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C14 120.6(4) . . ?
C11 C10 C14 121.1(4) . . ?
C10 C11 C12 122.1(3) . . ?
C11 C12 C7 118.7(3) . . ?
C11 C12 C15 119.7(3) . . ?
C7 C12 C15 121.5(3) . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 C6 121.7(3) . . ?
C21 C16 C6 118.8(3) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 C22 122.2(3) . . ?
C18 C17 C22 118.4(3) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C23 120.9(3) . . ?
C20 C19 C23 121.0(3) . . ?
C19 C20 C21 121.7(3) . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 C24 119.3(3) . . ?
C16 C21 C24 121.3(3) . . ?
P1 C25 Sn1 108.54(14) . . ?
N1 C28 C29 120.6(3) . . ?
N1 C28 C33 120.9(3) . . ?
C29 C28 C33 118.3(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 C34 120.8(3) . . ?
C28 C29 C34 119.3(3) . . ?
C31 C30 C29 121.5(3) . . ?
C32 C31 C30 119.1(3) . . ?
C31 C32 C33 121.8(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 C37 119.6(3) . . ?
C28 C33 C37 120.8(3) . . ?
C29 C34 C36 110.6(3) . . ?
C29 C34 C35 114.2(3) . . ?
C36 C34 C35 110.9(3) . . ?
C33 C37 C38 112.6(3) . . ?
C33 C37 C39 110.6(3) . . ?
C38 C37 C39 109.5(3) . . ?
N2 C40 N3 104.2(3) . . ?
N2 C40 Sn1 131.7(2) . . ?
N3 C40 Sn1 123.4(2) . . ?
C44 C42 N2 106.5(3) . . ?
C44 C42 C43 131.1(3) . . ?
N2 C42 C43 122.3(3) . . ?
C42 C44 N3 106.0(3) . . ?
C42 C44 C45 130.6(3) . . ?
N3 C44 C45 123.2(3) . . ?
C48 C47 C52 117.0(3) . . ?
C48 C47 Sn2 125.7(2) . . ?
C52 C47 Sn2 116.6(2) . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 C53 117.9(3) . . ?
C47 C48 C53 120.8(3) . . ?
C50 C49 C48 120.7(3) . . ?
C51 C50 C49 119.3(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C47 121.1(3) . . ?
C51 C52 C62 117.5(3) . . ?
C47 C52 C62 121.3(3) . . ?
C54 C53 C58 119.3(3) . . ?
C54 C53 C48 121.9(3) . . ?
C58 C53 C48 118.8(3) . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 C59 118.8(3) . . ?
C53 C54 C59 121.8(3) . . ?
C56 C55 C54 121.8(3) . . ?
C57 C56 C55 118.0(3) . . ?
C57 C56 C60 121.0(3) . . ?
C55 C56 C60 120.9(3) . . ?
C56 C57 C58 122.1(3) . . ?
C57 C58 C53 119.3(3) . . ?
C57 C58 C61 119.5(3) . . ?
C53 C58 C61 121.1(3) . . ?
C67 C62 C63 119.1(3) . . ?
C67 C62 C52 120.9(3) . . ?
C63 C62 C52 119.9(3) . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 C68 119.4(3) . . ?
C62 C63 C68 121.3(3) . . ?
C63 C64 C65 121.9(3) . . ?
C66 C65 C64 117.9(3) . . ?
C66 C65 C69 121.1(3) . . ?
C64 C65 C69 121.0(3) . . ?
C65 C66 C67 121.9(3) . . ?
C66 C67 C62 119.6(3) . . ?
C66 C67 C70 119.3(3) . . ?
C62 C67 C70 121.1(3) . . ?
P2 C71 Sn2 109.63(15) . . ?
N4 C74 C75 121.4(3) . . ?
N4 C74 C79 119.6(3) . . ?
C75 C74 C79 118.8(3) . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 C80 119.1(3) . . ?
C74 C75 C80 121.4(3) . . ?
C77 C76 C75 121.5(3) . . ?
C76 C77 C78 119.4(3) . . ?
C79 C78 C77 121.0(3) . . ?
C78 C79 C74 119.8(3) . . ?
C78 C79 C83 120.5(3) . . ?
C74 C79 C83 119.6(3) . . ?
C75 C80 C82 111.9(3) . . ?
C75 C80 C81 112.1(3) . . ?
C82 C80 C81 109.3(3) . . ?
C79 C83 C84 110.4(3) . . ?
C79 C83 C85 114.1(3) . . ?
C84 C83 C85 110.1(3) . . ?
N6 C86 N5 104.0(3) . . ?
N6 C86 Sn2 131.6(2) . . ?
N5 C86 Sn2 124.0(2) . . ?
C90 C88 N5 106.2(3) . . ?
C90 C88 C89 130.7(3) . . ?
N5 C88 C89 123.0(3) . . ?
C88 C90 N6 105.9(3) . . ?
C88 C90 C91 131.3(3) . . ?
N6 C90 C91 122.7(3) . . ?

_refine_diff_density_max         1.967
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.072



