data_Compound3
_audit_creation_date               2024-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C51 H63 N2 P Sn, C5 H12'
_chemical_formula_sum              'C56 H75 N2 P Sn'
_chemical_formula_weight           925.84
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0137 0.0067 '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' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn' 'Sn' 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.2828(15)
_cell_length_b                     12.5559(14)
_cell_length_c                     18.310(2)
_cell_angle_alpha                  91.474(5)
_cell_angle_beta                   107.790(5)
_cell_angle_gamma                  108.271(5)
_cell_volume                       2530.1(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9109
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        52.934
_cell_measurement_theta_min        2.225
_shelx_estimated_absorpt_T_max     0.789
_shelx_estimated_absorpt_T_min     0.605
_exptl_absorpt_coefficient_mu      3.108
_exptl_absorpt_correction_T_max    0.7505
_exptl_absorpt_correction_T_min    0.5825
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0949 after correction.
The Ratio of minimum to maximum transmission is 0.7761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.215
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               980
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0803
_diffrn_reflns_av_unetI/netI       0.0482
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              48915
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          53.215
_diffrn_reflns_theta_max           53.215
_diffrn_reflns_theta_min           2.225
_diffrn_ambient_temperature        100.0(2)
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     'sealed X-ray tube'
_diffrn_source_target              Mo
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7668
_reflns_number_total               8950
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         'Bruker SMART APEX II diffractometer'
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.877
_refine_diff_density_min           -1.063
_refine_diff_density_rms           0.102
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.112
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       604
_refine_ls_number_reflns           8950
_refine_ls_number_restraints       48
_refine_ls_R_factor_all            0.0747
_refine_ls_R_factor_gt             0.0658
_refine_ls_restrained_S_all        1.110
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1112P)²+3.9260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1907
_refine_ls_wR_factor_ref           0.1965
_refine_special_details
;
The free guest solvent molecule pentanes, which cross over symmetry element inversion center, was refined as special disorder with occupancy of 0.5. All the non-hydrogen atoms closer than 2 angstrom of the pentanes were restrained with effective standard deviation 0.04 0.08 to have the same Uij components by applying SHELXL SIMU instruction:
SIMU 0.04 0.08 2 C52 C53 C54 C55 C56 C57 C58 C59 C60 C61
All reflections where |Error/esd| > 9 were omitted in the refinement by applying SHELXL OMIT instructions:
OMIT -4 6 2
OMIT -5 4 3
OMIT -11 4 4
OMIT -4 2 2
OMIT -3 2 1
OMIT 2 -3 2
OMIT -4 1 2
OMIT -5 0 2
These SHELXL restraints were applied to ensure stable refinement and to maintain the chemical reasonableness of the structure's geometry.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
2. Others
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5)
 H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C22(H22), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31),
 C32(H32), C36(H36), C38(H38), C45(H45), C47(H47)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sn1 Sn 0.55035(3) 0.39570(3) 0.82527(2) 0.04894(16) Uani 1 1 d . . . . .
 P1 P 0.79291(12) 0.43608(11) 0.76413(8) 0.0434(3) Uani 1 1 d . . . . .
 N1 N 0.8368(4) 0.3472(4) 0.7213(3) 0.0442(9) Uani 1 1 d . . . . .
 N2 N 0.9300(4) 0.5323(4) 0.7959(3) 0.0454(10) Uani 1 1 d . . . . .
 C1 C 0.6654(5) 0.4404(5) 0.7596(3) 0.0506(12) Uani 1 1 d . . . . .
 C28 C 0.7585(5) 0.2403(4) 0.6751(3) 0.0458(11) Uani 1 1 d . . . . .
 C3 C 0.7319(5) 0.1423(4) 0.7104(3) 0.0469(12) Uani 1 1 d . . . . .
 C4 C 0.6698(6) 0.0382(5) 0.6622(4) 0.0563(14) Uani 1 1 d . . . . .
 H4 H 0.650085 -0.029686 0.684609 0.068 Uiso 1 1 calc R U . . .
 C5 C 0.6370(6) 0.0333(6) 0.5829(4) 0.0639(16) Uani 1 1 d . . . . .
 H5 H 0.599615 -0.038179 0.551354 0.077 Uiso 1 1 calc R U . . .
 C6 C 0.6577(6) 0.1305(5) 0.5491(4) 0.0607(15) Uani 1 1 d . . . . .
 H6 H 0.630115 0.125807 0.494239 0.073 Uiso 1 1 calc R U . . .
 C7 C 0.7192(5) 0.2371(5) 0.5944(3) 0.0548(13) Uani 1 1 d . . . . .
 C8 C 0.7658(5) 0.1444(4) 0.7974(3) 0.0495(12) Uani 1 1 d . . . . .
 H8 H 0.802067 0.225353 0.821526 0.059 Uiso 1 1 calc R U . . .
 C9 C 0.8612(6) 0.0878(5) 0.8277(4) 0.0596(14) Uani 1 1 d . . . . .
 H9A H 0.829146 0.009116 0.803044 0.089 Uiso 1 1 calc R U . . .
 H9B H 0.881168 0.089548 0.883913 0.089 Uiso 1 1 calc R U . . .
 H9C H 0.934645 0.128527 0.815721 0.089 Uiso 1 1 calc R U . . .
 C10 C 0.6527(6) 0.0886(5) 0.8208(4) 0.0587(14) Uani 1 1 d . . . . .
 H10A H 0.592729 0.126026 0.800441 0.088 Uiso 1 1 calc R U . . .
 H10B H 0.676045 0.096033 0.877364 0.088 Uiso 1 1 calc R U . . .
 H10C H 0.617310 0.008226 0.799488 0.088 Uiso 1 1 calc R U . . .
 C11 C 0.7422(6) 0.3453(6) 0.5558(4) 0.0651(16) Uani 1 1 d . . . . .
 H11 H 0.743173 0.407578 0.591429 0.078 Uiso 1 1 calc R U . . .
 C12 C 0.8666(6) 0.3783(8) 0.5456(5) 0.086(2) Uani 1 1 d . . . . .
 H12A H 0.871230 0.315308 0.515320 0.129 Uiso 1 1 calc R U . . .
 H12B H 0.929893 0.395863 0.596459 0.129 Uiso 1 1 calc R U . . .
 H12C H 0.878756 0.444998 0.518328 0.129 Uiso 1 1 calc R U . . .
 C13 C 0.6466(6) 0.3370(6) 0.4784(4) 0.0704(18) Uani 1 1 d . . . . .
 H13A H 0.659298 0.412215 0.461703 0.106 Uiso 1 1 calc R U . . .
 H13B H 0.565691 0.307908 0.483551 0.106 Uiso 1 1 calc R U . . .
 H13C H 0.652809 0.285612 0.439902 0.106 Uiso 1 1 calc R U . . .
 C14 C 0.9677(5) 0.3697(5) 0.7547(3) 0.0486(12) Uani 1 1 d . . . . .
 H14A H 0.999394 0.345317 0.715993 0.058 Uiso 1 1 calc R U . . .
 H14B H 0.985802 0.329148 0.800078 0.058 Uiso 1 1 calc R U . . .
 C15 C 1.0240(5) 0.4975(5) 0.7787(3) 0.0495(12) Uani 1 1 d . . . . .
 H15A H 1.097648 0.516318 0.825023 0.059 Uiso 1 1 calc R U . . .
 H15B H 1.046490 0.535924 0.736253 0.059 Uiso 1 1 calc R U . . .
 C16 C 0.9525(5) 0.6522(4) 0.8121(3) 0.0473(12) Uani 1 1 d . . . . .
 C17 C 0.9876(5) 0.7016(4) 0.8887(3) 0.0494(12) Uani 1 1 d . . . . .
 C18 C 1.0132(6) 0.8181(5) 0.9031(4) 0.0552(13) Uani 1 1 d . . . . .
 H18 H 1.036488 0.853260 0.954634 0.066 Uiso 1 1 calc R U . . .
 C19 C 1.0051(6) 0.8823(5) 0.8433(4) 0.0606(15) Uani 1 1 d . . . . .
 H19 H 1.024138 0.961639 0.854196 0.073 Uiso 1 1 calc R U . . .
 C20 C 0.9696(5) 0.8332(5) 0.7673(4) 0.0574(14) Uani 1 1 d . . . . .
 H20 H 0.963471 0.878874 0.726738 0.069 Uiso 1 1 calc R U . . .
 C21 C 0.9426(5) 0.7165(5) 0.7501(3) 0.0542(13) Uani 1 1 d . . . . .
 C22 C 1.0001(6) 0.6330(5) 0.9558(3) 0.0514(13) Uani 1 1 d . . . . .
 H22 H 0.974572 0.551927 0.933683 0.062 Uiso 1 1 calc R U . . .
 C23 C 0.9175(7) 0.6407(5) 1.0020(4) 0.0643(16) Uani 1 1 d . . . . .
 H23A H 0.924228 0.591130 1.042367 0.096 Uiso 1 1 calc R U . . .
 H23B H 0.833156 0.617035 0.967219 0.096 Uiso 1 1 calc R U . . .
 H23C H 0.942041 0.719009 1.025949 0.096 Uiso 1 1 calc R U . . .
 C24 C 1.1336(6) 0.6681(5) 1.0085(4) 0.0638(16) Uani 1 1 d . . . . .
 H24A H 1.162388 0.748298 1.029549 0.096 Uiso 1 1 calc R U . . .
 H24B H 1.183371 0.656231 0.978328 0.096 Uiso 1 1 calc R U . . .
 H24C H 1.139935 0.622242 1.051061 0.096 Uiso 1 1 calc R U . . .
 C25 C 0.9072(6) 0.6654(6) 0.6667(3) 0.0577(14) Uani 1 1 d . . . . .
 H25 H 0.893052 0.582441 0.665924 0.069 Uiso 1 1 calc R U . . .
 C26 C 1.0101(7) 0.7161(6) 0.6335(4) 0.0731(18) Uani 1 1 d . . . . .
 H26A H 1.025460 0.797542 0.633364 0.110 Uiso 1 1 calc R U . . .
 H26B H 0.986493 0.679510 0.580487 0.110 Uiso 1 1 calc R U . . .
 H26C H 1.083943 0.703668 0.665587 0.110 Uiso 1 1 calc R U . . .
 C27 C 0.7895(7) 0.6800(8) 0.6151(4) 0.078(2) Uani 1 1 d . . . . .
 H27A H 0.724164 0.646868 0.636390 0.117 Uiso 1 1 calc R U . . .
 H27B H 0.767292 0.641645 0.562672 0.117 Uiso 1 1 calc R U . . .
 H27C H 0.801982 0.760734 0.613173 0.117 Uiso 1 1 calc R U . . .
 C2 C 0.3981(4) 0.4430(4) 0.7501(3) 0.0433(11) Uani 1 1 d . . . . .
 C29 C 0.3055(5) 0.3632(5) 0.6917(3) 0.0476(12) Uani 1 1 d . . . . .
 C30 C 0.2097(5) 0.3931(5) 0.6436(3) 0.0495(12) Uani 1 1 d . . . . .
 H30 H 0.146855 0.339272 0.602939 0.059 Uiso 1 1 calc R U . . .
 C31 C 0.2069(5) 0.5011(5) 0.6555(3) 0.0501(12) Uani 1 1 d . . . . .
 H31 H 0.142067 0.521089 0.622292 0.060 Uiso 1 1 calc R U . . .
 C32 C 0.2966(5) 0.5810(5) 0.7148(3) 0.0495(12) Uani 1 1 d . . . . .
 H32 H 0.292491 0.654450 0.722860 0.059 Uiso 1 1 calc R U . . .
 C33 C 0.3934(5) 0.5523(4) 0.7626(3) 0.0451(11) Uani 1 1 d . . . . .
 C34 C 0.3098(5) 0.2458(5) 0.6838(3) 0.0484(12) Uani 1 1 d . . . . .
 C35 C 0.3662(5) 0.2152(5) 0.6343(3) 0.0509(13) Uani 1 1 d . . . . .
 C36 C 0.3760(5) 0.1077(5) 0.6327(4) 0.0591(15) Uani 1 1 d . . . . .
 H36 H 0.416433 0.087937 0.600551 0.071 Uiso 1 1 calc R U . . .
 C37 C 0.3295(6) 0.0296(5) 0.6757(4) 0.0602(15) Uani 1 1 d . . . . .
 C38 C 0.2725(6) 0.0604(5) 0.7237(4) 0.0626(15) Uani 1 1 d . . . . .
 H38 H 0.238904 0.006635 0.753352 0.075 Uiso 1 1 calc R U . . .
 C39 C 0.2634(5) 0.1673(5) 0.7294(4) 0.0561(14) Uani 1 1 d . . . . .
 C40 C 0.4194(6) 0.2974(6) 0.5860(4) 0.0627(15) Uani 1 1 d . . . . .
 H40A H 0.354339 0.315857 0.547982 0.094 Uiso 1 1 calc R U . . .
 H40B H 0.460556 0.263430 0.558927 0.094 Uiso 1 1 calc R U . . .
 H40C H 0.478008 0.366695 0.619430 0.094 Uiso 1 1 calc R U . . .
 C41 C 0.3405(7) -0.0878(6) 0.6731(5) 0.0760(19) Uani 1 1 d . . . . .
 H41A H 0.269445 -0.140071 0.632702 0.114 Uiso 1 1 calc R U . . .
 H41B H 0.344924 -0.114683 0.723307 0.114 Uiso 1 1 calc R U . . .
 H41C H 0.414307 -0.084217 0.661491 0.114 Uiso 1 1 calc R U . . .
 C42 C 0.2039(7) 0.1992(6) 0.7836(5) 0.075(2) Uani 1 1 d . . . . .
 H42A H 0.262775 0.263531 0.821834 0.113 Uiso 1 1 calc R U . . .
 H42B H 0.176039 0.134667 0.810199 0.113 Uiso 1 1 calc R U . . .
 H42C H 0.134360 0.220252 0.753837 0.113 Uiso 1 1 calc R U . . .
 C43 C 0.4907(5) 0.6355(4) 0.8275(3) 0.0466(12) Uani 1 1 d . . . . .
 C44 C 0.4865(5) 0.6351(5) 0.9032(3) 0.0497(12) Uani 1 1 d . . . . .
 C45 C 0.5801(6) 0.7132(5) 0.9631(4) 0.0564(14) Uani 1 1 d . . . . .
 H45 H 0.576851 0.713098 1.014267 0.068 Uiso 1 1 calc R U . . .
 C46 C 0.6781(6) 0.7911(5) 0.9488(4) 0.0591(15) Uani 1 1 d . . . . .
 C47 C 0.6827(6) 0.7886(5) 0.8749(4) 0.0596(15) Uani 1 1 d . . . . .
 H47 H 0.750955 0.839907 0.865583 0.071 Uiso 1 1 calc R U . . .
 C48 C 0.5904(5) 0.7132(4) 0.8128(3) 0.0509(13) Uani 1 1 d . . . . .
 C49 C 0.3800(6) 0.5531(6) 0.9203(4) 0.0602(15) Uani 1 1 d . . . . .
 H49A H 0.304333 0.562037 0.887885 0.090 Uiso 1 1 calc R U . . .
 H49B H 0.389242 0.568795 0.975017 0.090 Uiso 1 1 calc R U . . .
 H49C H 0.377450 0.475441 0.909209 0.090 Uiso 1 1 calc R U . . .
 C50 C 0.7780(7) 0.8763(6) 1.0139(5) 0.076(2) Uani 1 1 d . . . . .
 H50A H 0.743643 0.897112 1.051579 0.113 Uiso 1 1 calc R U . . .
 H50B H 0.815324 0.943989 0.992912 0.113 Uiso 1 1 calc R U . . .
 H50C H 0.839673 0.842921 1.039355 0.113 Uiso 1 1 calc R U . . .
 C51 C 0.5995(6) 0.7125(5) 0.7334(4) 0.0634(16) Uani 1 1 d . . . . .
 H51A H 0.594918 0.636875 0.714574 0.095 Uiso 1 1 calc R U . . .
 H51B H 0.677016 0.767909 0.734831 0.095 Uiso 1 1 calc R U . . .
 H51C H 0.532413 0.732101 0.698543 0.095 Uiso 1 1 calc R U . . .
 C52 C 0.649(4) 0.137(4) 1.115(2) 0.129(14) Uani 0.5 1 d . U P A -1
 H52A H 0.704771 0.215700 1.126574 0.193 Uiso 0.5 1 calc R U P A -1
 H52B H 0.691279 0.087974 1.141756 0.193 Uiso 0.5 1 calc R U P A -1
 H52C H 0.579311 0.132160 1.131581 0.193 Uiso 0.5 1 calc R U P A -1
 C53 C 0.607(2) 0.102(2) 1.0317(13) 0.102(6) Uani 0.5 1 d . U P A -1
 H53A H 0.671002 0.084998 1.016619 0.123 Uiso 0.5 1 calc R U P A -1
 H53B H 0.587278 0.163326 1.003426 0.123 Uiso 0.5 1 calc R U P A -1
 C54 C 0.499(6) 0.001(6) 1.012(3) 0.098(10) Uani 0.5 1 d . U P A -1
 H54A H 0.436323 0.019432 1.028971 0.117 Uiso 0.5 1 calc R U P A -1
 H54B H 0.519651 -0.058540 1.041999 0.117 Uiso 0.5 1 calc R U P A -1
 C55 C 0.443(2) -0.0467(19) 0.9240(18) 0.104(7) Uani 0.5 1 d . U P A -1
 H55A H 0.506486 -0.063275 0.908067 0.125 Uiso 0.5 1 calc R U P A -1
 H55B H 0.423239 0.014264 0.895112 0.125 Uiso 0.5 1 calc R U P A -1
 C56 C 0.323(3) -0.158(3) 0.896(3) 0.115(14) Uani 0.5 1 d . U P A -1
 H56A H 0.309611 -0.188435 0.843330 0.172 Uiso 0.5 1 calc R U P A -1
 H56B H 0.253131 -0.137970 0.898202 0.172 Uiso 0.5 1 calc R U P A -1
 H56C H 0.334795 -0.214706 0.930853 0.172 Uiso 0.5 1 calc R U P A -1
 C57 C 0.938(4) 0.058(4) 0.605(2) 0.131(17) Uani 0.5 1 d . U P B -1
 H57A H 0.901044 0.115464 0.609962 0.197 Uiso 0.5 1 calc R U P B -1
 H57B H 1.013268 0.073347 0.648643 0.197 Uiso 0.5 1 calc R U P B -1
 H57C H 0.881141 -0.017061 0.605570 0.197 Uiso 0.5 1 calc R U P B -1
 C58 C 0.965(3) 0.060(3) 0.5301(14) 0.136(9) Uani 0.5 1 d . U P B -1
 H58A H 0.900356 0.080220 0.491617 0.164 Uiso 0.5 1 calc R U P B -1
 H58B H 1.041858 0.123552 0.538689 0.164 Uiso 0.5 1 calc R U P B -1
 C59 C 0.976(3) -0.0371(18) 0.4947(17) 0.110(7) Uani 0.5 1 d . U P B -1
 H59A H 0.894291 -0.092329 0.466932 0.132 Uiso 0.5 1 calc R U P B -1
 H59B H 1.019905 -0.074024 0.534973 0.132 Uiso 0.5 1 calc R U P B -1
 C60 C 1.046(2) -0.0005(16) 0.4372(17) 0.107(7) Uani 0.5 1 d . U P B -1
 H60A H 1.003896 0.037778 0.397213 0.128 Uiso 0.5 1 calc R U P B -1
 H60B H 1.129398 0.052251 0.464767 0.128 Uiso 0.5 1 calc R U P B -1
 C61 C 1.050(3) -0.096(4) 0.404(4) 0.18(2) Uani 0.5 1 d . U P B -1
 H61A H 1.033520 -0.094555 0.348614 0.277 Uiso 0.5 1 calc R U P B -1
 H61B H 0.989353 -0.162195 0.413043 0.277 Uiso 0.5 1 calc R U P B -1
 H61C H 1.131304 -0.102003 0.427654 0.277 Uiso 0.5 1 calc R U P B -1


_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 2.082(6) . ?
 Sn1 C2 2.217(5) . ?
 P1 N1 1.656(4) . ?
 P1 N2 1.651(4) . ?
 P1 C1 1.561(6) . ?
 N1 C28 1.441(7) . ?
 N1 C14 1.464(7) . ?
 N2 C15 1.468(7) . ?
 N2 C16 1.448(7) . ?
 C28 C3 1.400(8) . ?
 C28 C7 1.402(8) . ?
 C3 C4 1.404(8) . ?
 C3 C8 1.515(7) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.377(9) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.371(10) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.406(8) . ?
 C7 C11 1.535(9) . ?
 C8 H8 1.0000 . ?
 C8 C9 1.527(8) . ?
 C8 C10 1.542(8) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11 1.0000 . ?
 C11 C12 1.524(10) . ?
 C11 C13 1.516(9) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 C15 1.526(8) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C16 C17 1.399(8) . ?
 C16 C21 1.407(8) . ?
 C17 C18 1.396(8) . ?
 C17 C22 1.516(8) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.374(9) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.386(9) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.401(9) . ?
 C21 C25 1.517(8) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.528(9) . ?
 C22 C24 1.540(9) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25 1.0000 . ?
 C25 C26 1.534(9) . ?
 C25 C27 1.535(9) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C2 C29 1.389(8) . ?
 C2 C33 1.406(7) . ?
 C29 C30 1.401(8) . ?
 C29 C34 1.496(8) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.381(8) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.385(8) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.400(8) . ?
 C33 C43 1.488(8) . ?
 C34 C35 1.408(8) . ?
 C34 C39 1.405(8) . ?
 C35 C36 1.392(9) . ?
 C35 C40 1.502(8) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.368(9) . ?
 C37 C38 1.394(9) . ?
 C37 C41 1.523(9) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.384(9) . ?
 C39 C42 1.512(9) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 C44 1.404(8) . ?
 C43 C48 1.411(8) . ?
 C44 C45 1.398(8) . ?
 C44 C49 1.514(8) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.395(9) . ?
 C46 C47 1.370(9) . ?
 C46 C50 1.513(9) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.400(9) . ?
 C48 C51 1.492(8) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C52 C53 1.45(5) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.46(8) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.57(7) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.61(4) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C57 C58 1.51(5) . ?
 C58 H58A 0.9900 . ?
 C58 H58B 0.9900 . ?
 C58 C59 1.43(4) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C60 1.55(4) . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C61 1.35(5) . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 Sn1 C2 98.0(2) . . ?
 N2 P1 N1 93.4(2) . . ?
 C1 P1 N1 132.9(3) . . ?
 C1 P1 N2 132.3(3) . . ?
 C28 N1 P1 125.7(4) . . ?
 C28 N1 C14 120.1(4) . . ?
 C14 N1 P1 111.6(3) . . ?
 C15 N2 P1 114.4(3) . . ?
 C16 N2 P1 123.6(4) . . ?
 C16 N2 C15 118.2(4) . . ?
 P1 C1 Sn1 136.7(3) . . ?
 C3 C28 N1 120.1(5) . . ?
 C3 C28 C7 121.9(5) . . ?
 C7 C28 N1 117.8(5) . . ?
 C28 C3 C4 117.7(5) . . ?
 C28 C3 C8 122.9(5) . . ?
 C4 C3 C8 119.4(5) . . ?
 C3 C4 H4 119.6 . . ?
 C5 C4 C3 120.9(6) . . ?
 C5 C4 H4 119.6 . . ?
 C4 C5 H5 119.7 . . ?
 C6 C5 C4 120.6(6) . . ?
 C6 C5 H5 119.7 . . ?
 C5 C6 H6 119.6 . . ?
 C5 C6 C7 120.9(6) . . ?
 C7 C6 H6 119.6 . . ?
 C28 C7 C6 117.8(5) . . ?
 C28 C7 C11 121.9(5) . . ?
 C6 C7 C11 120.4(5) . . ?
 C3 C8 H8 107.9 . . ?
 C3 C8 C9 110.9(5) . . ?
 C3 C8 C10 111.0(5) . . ?
 C9 C8 H8 107.9 . . ?
 C9 C8 C10 111.0(5) . . ?
 C10 C8 H8 107.9 . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C7 C11 H11 107.7 . . ?
 C12 C11 C7 110.0(6) . . ?
 C12 C11 H11 107.7 . . ?
 C13 C11 C7 114.2(5) . . ?
 C13 C11 H11 107.7 . . ?
 C13 C11 C12 109.3(5) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 N1 C14 H14A 110.7 . . ?
 N1 C14 H14B 110.7 . . ?
 N1 C14 C15 105.4(4) . . ?
 H14A C14 H14B 108.8 . . ?
 C15 C14 H14A 110.7 . . ?
 C15 C14 H14B 110.7 . . ?
 N2 C15 C14 105.5(4) . . ?
 N2 C15 H15A 110.6 . . ?
 N2 C15 H15B 110.6 . . ?
 C14 C15 H15A 110.6 . . ?
 C14 C15 H15B 110.6 . . ?
 H15A C15 H15B 108.8 . . ?
 C17 C16 N2 119.4(5) . . ?
 C17 C16 C21 121.9(5) . . ?
 C21 C16 N2 118.6(5) . . ?
 C16 C17 C22 122.1(5) . . ?
 C18 C17 C16 118.3(5) . . ?
 C18 C17 C22 119.6(5) . . ?
 C17 C18 H18 119.7 . . ?
 C19 C18 C17 120.6(6) . . ?
 C19 C18 H18 119.7 . . ?
 C18 C19 H19 119.5 . . ?
 C18 C19 C20 121.1(6) . . ?
 C20 C19 H19 119.5 . . ?
 C19 C20 H20 119.8 . . ?
 C19 C20 C21 120.4(6) . . ?
 C21 C20 H20 119.8 . . ?
 C16 C21 C25 122.9(5) . . ?
 C20 C21 C16 117.7(5) . . ?
 C20 C21 C25 119.3(5) . . ?
 C17 C22 H22 107.5 . . ?
 C17 C22 C23 112.2(5) . . ?
 C17 C22 C24 110.7(5) . . ?
 C23 C22 H22 107.5 . . ?
 C23 C22 C24 111.2(5) . . ?
 C24 C22 H22 107.5 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C21 C25 H25 107.8 . . ?
 C21 C25 C26 111.0(5) . . ?
 C21 C25 C27 112.2(5) . . ?
 C26 C25 H25 107.8 . . ?
 C26 C25 C27 110.0(6) . . ?
 C27 C25 H25 107.8 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C29 C2 Sn1 119.5(4) . . ?
 C29 C2 C33 120.1(5) . . ?
 C33 C2 Sn1 120.3(4) . . ?
 C2 C29 C30 119.7(5) . . ?
 C2 C29 C34 118.4(5) . . ?
 C30 C29 C34 121.9(5) . . ?
 C29 C30 H30 120.1 . . ?
 C31 C30 C29 119.8(5) . . ?
 C31 C30 H30 120.1 . . ?
 C30 C31 H31 119.3 . . ?
 C30 C31 C32 121.3(5) . . ?
 C32 C31 H31 119.3 . . ?
 C31 C32 H32 120.3 . . ?
 C31 C32 C33 119.3(5) . . ?
 C33 C32 H32 120.3 . . ?
 C2 C33 C43 119.5(5) . . ?
 C32 C33 C2 119.7(5) . . ?
 C32 C33 C43 120.8(5) . . ?
 C35 C34 C29 120.5(5) . . ?
 C39 C34 C29 119.8(5) . . ?
 C39 C34 C35 119.5(5) . . ?
 C34 C35 C40 121.2(5) . . ?
 C36 C35 C34 118.9(6) . . ?
 C36 C35 C40 119.9(5) . . ?
 C35 C36 H36 118.8 . . ?
 C37 C36 C35 122.3(6) . . ?
 C37 C36 H36 118.8 . . ?
 C36 C37 C38 118.3(6) . . ?
 C36 C37 C41 121.7(6) . . ?
 C38 C37 C41 120.0(6) . . ?
 C37 C38 H38 119.1 . . ?
 C39 C38 C37 121.8(6) . . ?
 C39 C38 H38 119.1 . . ?
 C34 C39 C42 120.2(5) . . ?
 C38 C39 C34 119.1(6) . . ?
 C38 C39 C42 120.6(6) . . ?
 C35 C40 H40A 109.5 . . ?
 C35 C40 H40B 109.5 . . ?
 C35 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C37 C41 H41A 109.5 . . ?
 C37 C41 H41B 109.5 . . ?
 C37 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 109.5 . . ?
 C39 C42 H42B 109.5 . . ?
 C39 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C44 C43 C33 120.9(5) . . ?
 C44 C43 C48 119.7(5) . . ?
 C48 C43 C33 119.3(5) . . ?
 C43 C44 C49 120.7(5) . . ?
 C45 C44 C43 119.6(5) . . ?
 C45 C44 C49 119.6(5) . . ?
 C44 C45 H45 119.5 . . ?
 C46 C45 C44 120.9(6) . . ?
 C46 C45 H45 119.5 . . ?
 C45 C46 C50 120.4(6) . . ?
 C47 C46 C45 118.8(6) . . ?
 C47 C46 C50 120.8(6) . . ?
 C46 C47 H47 118.8 . . ?
 C46 C47 C48 122.4(6) . . ?
 C48 C47 H47 118.8 . . ?
 C43 C48 C51 120.8(5) . . ?
 C47 C48 C43 118.5(6) . . ?
 C47 C48 C51 120.7(5) . . ?
 C44 C49 H49A 109.5 . . ?
 C44 C49 H49B 109.5 . . ?
 C44 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C46 C50 H50A 109.5 . . ?
 C46 C50 H50B 109.5 . . ?
 C46 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C48 C51 H51A 109.5 . . ?
 C48 C51 H51B 109.5 . . ?
 C48 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C53 C52 H52A 109.5 . . ?
 C53 C52 H52B 109.5 . . ?
 C53 C52 H52C 109.5 . . ?
 C52 C53 H53A 110.0 . . ?
 C52 C53 H53B 110.0 . . ?
 C52 C53 C54 109(3) . . ?
 H53A C53 H53B 108.4 . . ?
 C54 C53 H53A 110.0 . . ?
 C54 C53 H53B 110.0 . . ?
 C53 C54 H54A 108.7 . . ?
 C53 C54 H54B 108.7 . . ?
 C53 C54 C55 114(3) . . ?
 H54A C54 H54B 107.6 . . ?
 C55 C54 H54A 108.7 . . ?
 C55 C54 H54B 108.7 . . ?
 C54 C55 H55A 107.8 . . ?
 C54 C55 H55B 107.8 . . ?
 C54 C55 C56 118(3) . . ?
 H55A C55 H55B 107.1 . . ?
 C56 C55 H55A 107.8 . . ?
 C56 C55 H55B 107.8 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C58 C57 H57A 109.5 . . ?
 C58 C57 H57B 109.5 . . ?
 C58 C57 H57C 109.5 . . ?
 C57 C58 H58A 107.1 . . ?
 C57 C58 H58B 107.1 . . ?
 H58A C58 H58B 106.8 . . ?
 C59 C58 C57 121(4) . . ?
 C59 C58 H58A 107.1 . . ?
 C59 C58 H58B 107.1 . . ?
 C58 C59 H59A 109.8 . . ?
 C58 C59 H59B 109.8 . . ?
 C58 C59 C60 109(2) . . ?
 H59A C59 H59B 108.2 . . ?
 C60 C59 H59A 109.8 . . ?
 C60 C59 H59B 109.8 . . ?
 C59 C60 H60A 110.5 . . ?
 C59 C60 H60B 110.5 . . ?
 H60A C60 H60B 108.6 . . ?
 C61 C60 C59 106(3) . . ?
 C61 C60 H60A 110.5 . . ?
 C61 C60 H60B 110.5 . . ?
 C60 C61 H61A 109.5 . . ?
 C60 C61 H61B 109.5 . . ?
 C60 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Sn1 C2 C29 C30 -179.4(4) . . . . ?
 Sn1 C2 C29 C34 2.5(6) . . . . ?
 Sn1 C2 C33 C32 -179.9(4) . . . . ?
 Sn1 C2 C33 C43 -0.8(6) . . . . ?
 P1 N1 C28 C3 -87.0(6) . . . . ?
 P1 N1 C28 C7 98.1(6) . . . . ?
 P1 N1 C14 C15 -33.0(5) . . . . ?
 P1 N2 C15 C14 -14.4(5) . . . . ?
 P1 N2 C16 C17 101.1(5) . . . . ?
 P1 N2 C16 C21 -81.3(6) . . . . ?
 N1 P1 N2 C15 -3.7(4) . . . . ?
 N1 P1 N2 C16 153.7(4) . . . . ?
 N1 P1 C1 Sn1 99.4(5) . . . . ?
 N1 C28 C3 C4 -171.1(5) . . . . ?
 N1 C28 C3 C8 9.6(8) . . . . ?
 N1 C28 C7 C6 171.0(5) . . . . ?
 N1 C28 C7 C11 -8.7(8) . . . . ?
 N1 C14 C15 N2 28.4(6) . . . . ?
 N2 P1 N1 C28 -176.2(4) . . . . ?
 N2 P1 N1 C14 22.2(4) . . . . ?
 N2 P1 C1 Sn1 -97.9(5) . . . . ?
 N2 C16 C17 C18 177.6(5) . . . . ?
 N2 C16 C17 C22 -1.5(8) . . . . ?
 N2 C16 C21 C20 -177.4(5) . . . . ?
 N2 C16 C21 C25 1.2(8) . . . . ?
 C1 P1 N1 C28 -9.0(6) . . . . ?
 C1 P1 N1 C14 -170.6(4) . . . . ?
 C1 P1 N2 C15 -171.1(4) . . . . ?
 C1 P1 N2 C16 -13.7(6) . . . . ?
 C28 N1 C14 C15 164.3(4) . . . . ?
 C28 C3 C4 C5 0.4(9) . . . . ?
 C28 C3 C8 C9 -113.5(6) . . . . ?
 C28 C3 C8 C10 122.5(6) . . . . ?
 C28 C7 C11 C12 86.5(8) . . . . ?
 C28 C7 C11 C13 -150.2(6) . . . . ?
 C3 C28 C7 C6 -3.8(9) . . . . ?
 C3 C28 C7 C11 176.5(6) . . . . ?
 C3 C4 C5 C6 -4.0(10) . . . . ?
 C4 C3 C8 C9 67.2(7) . . . . ?
 C4 C3 C8 C10 -56.7(7) . . . . ?
 C4 C5 C6 C7 3.8(10) . . . . ?
 C5 C6 C7 C28 0.1(10) . . . . ?
 C5 C6 C7 C11 179.8(6) . . . . ?
 C6 C7 C11 C12 -93.2(7) . . . . ?
 C6 C7 C11 C13 30.0(9) . . . . ?
 C7 C28 C3 C4 3.6(8) . . . . ?
 C7 C28 C3 C8 -175.7(5) . . . . ?
 C8 C3 C4 C5 179.6(6) . . . . ?
 C14 N1 C28 C3 73.2(7) . . . . ?
 C14 N1 C28 C7 -101.8(6) . . . . ?
 C15 N2 C16 C17 -102.3(6) . . . . ?
 C15 N2 C16 C21 75.3(6) . . . . ?
 C16 N2 C15 C14 -173.1(5) . . . . ?
 C16 C17 C18 C19 -0.6(9) . . . . ?
 C16 C17 C22 C23 -121.2(6) . . . . ?
 C16 C17 C22 C24 113.8(6) . . . . ?
 C16 C21 C25 C26 -117.5(6) . . . . ?
 C16 C21 C25 C27 119.0(7) . . . . ?
 C17 C16 C21 C20 0.2(9) . . . . ?
 C17 C16 C21 C25 178.7(5) . . . . ?
 C17 C18 C19 C20 1.0(10) . . . . ?
 C18 C17 C22 C23 59.7(7) . . . . ?
 C18 C17 C22 C24 -65.3(7) . . . . ?
 C18 C19 C20 C21 -0.8(10) . . . . ?
 C19 C20 C21 C16 0.2(9) . . . . ?
 C19 C20 C21 C25 -178.4(6) . . . . ?
 C20 C21 C25 C26 61.1(7) . . . . ?
 C20 C21 C25 C27 -62.5(8) . . . . ?
 C21 C16 C17 C18 0.0(9) . . . . ?
 C21 C16 C17 C22 -179.1(5) . . . . ?
 C22 C17 C18 C19 178.5(6) . . . . ?
 C2 C29 C30 C31 -1.1(8) . . . . ?
 C2 C29 C34 C35 -92.1(6) . . . . ?
 C2 C29 C34 C39 84.2(7) . . . . ?
 C2 C33 C43 C44 -82.8(6) . . . . ?
 C2 C33 C43 C48 95.0(6) . . . . ?
 C29 C2 C33 C32 -1.6(8) . . . . ?
 C29 C2 C33 C43 177.5(5) . . . . ?
 C29 C30 C31 C32 -0.7(8) . . . . ?
 C29 C34 C35 C36 175.5(5) . . . . ?
 C29 C34 C35 C40 -2.3(8) . . . . ?
 C29 C34 C39 C38 -177.4(6) . . . . ?
 C29 C34 C39 C42 2.9(9) . . . . ?
 C30 C29 C34 C35 89.9(7) . . . . ?
 C30 C29 C34 C39 -93.9(7) . . . . ?
 C30 C31 C32 C33 1.3(8) . . . . ?
 C31 C32 C33 C2 -0.2(8) . . . . ?
 C31 C32 C33 C43 -179.3(5) . . . . ?
 C32 C33 C43 C44 96.3(6) . . . . ?
 C32 C33 C43 C48 -85.9(6) . . . . ?
 C33 C2 C29 C30 2.2(8) . . . . ?
 C33 C2 C29 C34 -175.9(5) . . . . ?
 C33 C43 C44 C45 179.0(5) . . . . ?
 C33 C43 C44 C49 -2.6(8) . . . . ?
 C33 C43 C48 C47 -178.2(5) . . . . ?
 C33 C43 C48 C51 -0.2(8) . . . . ?
 C34 C29 C30 C31 176.9(5) . . . . ?
 C34 C35 C36 C37 2.0(9) . . . . ?
 C35 C34 C39 C38 -1.1(9) . . . . ?
 C35 C34 C39 C42 179.2(6) . . . . ?
 C35 C36 C37 C38 -1.2(10) . . . . ?
 C35 C36 C37 C41 179.8(6) . . . . ?
 C36 C37 C38 C39 -0.8(10) . . . . ?
 C37 C38 C39 C34 1.9(10) . . . . ?
 C37 C38 C39 C42 -178.4(7) . . . . ?
 C39 C34 C35 C36 -0.8(8) . . . . ?
 C39 C34 C35 C40 -178.6(5) . . . . ?
 C40 C35 C36 C37 179.9(6) . . . . ?
 C41 C37 C38 C39 178.2(6) . . . . ?
 C43 C44 C45 C46 -0.4(9) . . . . ?
 C44 C43 C48 C47 -0.3(8) . . . . ?
 C44 C43 C48 C51 177.6(5) . . . . ?
 C44 C45 C46 C47 -1.3(9) . . . . ?
 C44 C45 C46 C50 179.1(6) . . . . ?
 C45 C46 C47 C48 2.3(9) . . . . ?
 C46 C47 C48 C43 -1.5(9) . . . . ?
 C46 C47 C48 C51 -179.4(6) . . . . ?
 C48 C43 C44 C45 1.2(8) . . . . ?
 C48 C43 C44 C49 179.5(5) . . . . ?
 C49 C44 C45 C46 -178.7(6) . . . . ?
 C50 C46 C47 C48 -178.2(6) . . . . ?
 C52 C53 C54 C55 180(4) . . . . ?
 C53 C54 C55 C56 180(3) . . . . ?
 C57 C58 C59 C60 -160(3) . . . . ?
 C58 C59 C60 C61 -178(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
