data_Compound4
_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
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

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           'C62 H78 N3 P Sn'
_chemical_formula_sum              'C62 H78 N3 P Sn'
_chemical_formula_weight           1014.93
_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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     12.8816(5)
_cell_length_b                     22.5930(9)
_cell_length_c                     18.6180(7)
_cell_angle_alpha                  90
_cell_angle_beta                   100.495(2)
_cell_angle_gamma                  90
_cell_volume                       5327.8(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9912
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        52.863
_cell_measurement_theta_min        2.703
_shelx_estimated_absorpt_T_max     0.735
_shelx_estimated_absorpt_T_min     0.680
_exptl_absorpt_coefficient_mu      2.986
_exptl_absorpt_correction_T_max    0.7505
_exptl_absorpt_correction_T_min    0.6769
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.9019.
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      1.265
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2144
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0812
_diffrn_reflns_av_unetI/netI       0.0520
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              68174
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          53.067
_diffrn_reflns_theta_max           53.067
_diffrn_reflns_theta_min           2.703
_diffrn_ambient_temperature        100.0(2)
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_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
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7394
_reflns_number_total               9404
_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           0.345
_refine_diff_density_min           -0.575
_refine_diff_density_rms           0.074
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       721
_refine_ls_number_reflns           9404
_refine_ls_number_restraints       207
_refine_ls_R_factor_all            0.0526
_refine_ls_R_factor_gt             0.0330
_refine_ls_restrained_S_all        1.025
_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)+(0.0294P)²+2.5897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0696
_refine_ls_wR_factor_ref           0.0760
_refine_special_details
;
All the carbon atoms of the adamantyl group on the nitrogen atom were refined to show disorder over two sites with occupancies of 0.525:0.475 (C4~C12:C4A~C12A). We applied enhanced rigid bond restraints with default esds (0.004 0.004) to the disordered adamantyl group using the SHELXL RIGU instruction:
RIGU 0.004 0.004 C39 C4 C4A C8 C8A C7 C7A C6 C6A C5 C10 C5A C10A C11 C11A C12 C12A C9 C9A
All the methyl group carbon atoms of an isopropyl group on a 2,6-diisopropylphenyl group were refined to show disorder over two sites with occupancies of 0.543:0.457 (C37~C38:C37A~C38A). The two disordered components were restrained to have the same geometric structures, with default effective standard deviation (0.02 0.04), by applying the SHELXL SAME instruction:
SAME 0.02 0.04 C36 C37A C38A
Reflections where |Error/esd| > 8 were omitted in the refinement by applying SHELXL OMIT instructions:
OMIT 0 2 3
OMIT -13 0 13
OMIT -13 0 9
These SHELXL restraints were applied to ensure stable refinement and to maintain the chemical reasonableness of the structure's geometry.
;
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 C39, C4, C4A, C8, C8A, C7, C7A, C6, C6A, C5, C10, C5A, C10A, C11, C11A, C12,
 C12A, C9, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Same fragment restrains
{C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C4, C5, C6, C7, C8, C9, C10, C11, C12}
{C36, C37A, C38A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C36, C37, C38}
3. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=
 Sof(H12A)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C33(H33), C36(H36), C36(H36A), C5(H5), C7(H7), C12(H12),
 C5A(H5A), C7A(H7A), C12A(H12A)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C4A(H4AA,H4AB), C6A(H6AA,H6AB), C8A(H8AA,
 H8AB), C9A(H9AA,H9AB), C10A(H10C,H10D), C11A(H11C,H11D)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C29(H29), C30(H30), C31(H31), C41(H41),
 C42(H42), C43(H43), C47(H47), C49(H49), C56(H56), C58(H58)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C37A(H37D,H37E,
 H37F), C38A(H38D,H38E,H38F)
;
_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 0.59376(2) 0.45674(2) 0.62021(2) 0.02050(6) Uani 1 1 d . . . . .
 P1 P 0.69882(5) 0.41350(3) 0.80772(3) 0.01696(15) Uani 1 1 d . . . . .
 N1 N 0.45663(19) 0.52009(10) 0.75958(12) 0.0240(5) Uani 1 1 d . . . . .
 N2 N 0.62672(17) 0.40509(9) 0.87666(11) 0.0178(5) Uani 1 1 d . . . . .
 N3 N 0.78013(17) 0.46224(9) 0.86171(11) 0.0180(5) Uani 1 1 d . . . . .
 C1 C 0.6106(2) 0.45740(11) 0.73947(13) 0.0184(6) Uani 1 1 d . . . . .
 C3 C 0.5356(2) 0.49334(11) 0.75316(13) 0.0212(6) Uani 1 1 d . . . . .
 C39 C 0.4346(2) 0.58251(11) 0.77454(14) 0.0226(6) Uani 1 1 d . . . . .
 C13 C 0.5690(2) 0.35213(11) 0.88747(13) 0.0191(6) Uani 1 1 d . . . . .
 C14 C 0.4591(2) 0.35552(11) 0.88384(13) 0.0210(6) Uani 1 1 d . . . . .
 C15 C 0.4033(2) 0.30417(12) 0.89318(15) 0.0286(7) Uani 1 1 d . . . . .
 H15 H 0.328933 0.306088 0.889910 0.034 Uiso 1 1 calc R U . . .
 C16 C 0.4542(3) 0.25058(12) 0.90708(15) 0.0302(7) Uani 1 1 d . . . . .
 H16 H 0.414847 0.215759 0.912175 0.036 Uiso 1 1 calc R U . . .
 C17 C 0.5627(2) 0.24768(12) 0.91359(15) 0.0283(7) Uani 1 1 d . . . . .
 H17 H 0.597479 0.210831 0.924633 0.034 Uiso 1 1 calc R U . . .
 C18 C 0.6222(2) 0.29779(11) 0.90427(14) 0.0231(6) Uani 1 1 d . . . . .
 C19 C 0.4002(2) 0.41432(12) 0.87324(14) 0.0221(6) Uani 1 1 d . . . . .
 H19 H 0.451546 0.445485 0.864439 0.027 Uiso 1 1 calc R U . . .
 C20 C 0.3602(2) 0.43057(13) 0.94338(15) 0.0279(7) Uani 1 1 d . . . . .
 H20A H 0.325540 0.469320 0.937363 0.042 Uiso 1 1 calc R U . . .
 H20B H 0.419941 0.432146 0.984317 0.042 Uiso 1 1 calc R U . . .
 H20C H 0.309623 0.400626 0.953306 0.042 Uiso 1 1 calc R U . . .
 C21 C 0.3093(2) 0.41374(12) 0.80728(15) 0.0279(7) Uani 1 1 d . . . . .
 H21A H 0.337368 0.405554 0.762777 0.042 Uiso 1 1 calc R U . . .
 H21B H 0.274119 0.452367 0.802867 0.042 Uiso 1 1 calc R U . . .
 H21C H 0.258439 0.382926 0.814077 0.042 Uiso 1 1 calc R U . . .
 C22 C 0.7415(2) 0.29257(12) 0.91515(15) 0.0288(7) Uani 1 1 d . . . . .
 H22 H 0.769430 0.331042 0.900087 0.035 Uiso 1 1 calc R U . . .
 C23 C 0.7765(3) 0.24434(17) 0.86806(18) 0.0544(10) Uani 1 1 d . . . . .
 H23A H 0.751935 0.205851 0.882532 0.082 Uiso 1 1 calc R U . . .
 H23B H 0.853758 0.244140 0.874600 0.082 Uiso 1 1 calc R U . . .
 H23C H 0.746501 0.251899 0.816637 0.082 Uiso 1 1 calc R U . . .
 C24 C 0.7886(3) 0.28280(14) 0.99550(17) 0.0425(9) Uani 1 1 d . . . . .
 H24A H 0.772110 0.316811 1.024118 0.064 Uiso 1 1 calc R U . . .
 H24B H 0.865316 0.278468 1.001185 0.064 Uiso 1 1 calc R U . . .
 H24C H 0.758477 0.246832 1.012853 0.064 Uiso 1 1 calc R U . . .
 C25 C 0.6607(2) 0.44273(11) 0.94056(13) 0.0206(6) Uani 1 1 d . . . . .
 H25A H 0.702978 0.419706 0.980819 0.025 Uiso 1 1 calc R U . . .
 H25B H 0.598912 0.459776 0.957915 0.025 Uiso 1 1 calc R U . . .
 C26 C 0.7271(2) 0.49130(11) 0.91520(13) 0.0201(6) Uani 1 1 d . . . . .
 H26A H 0.682008 0.524232 0.892476 0.024 Uiso 1 1 calc R U . . .
 H26B H 0.779089 0.506999 0.956576 0.024 Uiso 1 1 calc R U . . .
 C27 C 0.8819(2) 0.48357(11) 0.85171(13) 0.0192(6) Uani 1 1 d . . . . .
 C28 C 0.8917(2) 0.53896(11) 0.81873(14) 0.0216(6) Uani 1 1 d . . . . .
 C29 C 0.9927(2) 0.56001(13) 0.81560(15) 0.0281(7) Uani 1 1 d . . . . .
 H29 H 1.000330 0.597495 0.794037 0.034 Uiso 1 1 calc R U . . .
 C30 C 1.0810(2) 0.52762(13) 0.84304(15) 0.0292(7) Uani 1 1 d . . . . .
 H30 H 1.149032 0.542712 0.840388 0.035 Uiso 1 1 calc R U . . .
 C31 C 1.0711(2) 0.47318(12) 0.87448(15) 0.0277(7) Uani 1 1 d . . . . .
 H31 H 1.132779 0.450916 0.892887 0.033 Uiso 1 1 calc R U . . .
 C32 C 0.9728(2) 0.45019(12) 0.87980(14) 0.0230(6) Uani 1 1 d . . . . .
 C33 C 0.7969(2) 0.57652(12) 0.78785(15) 0.0258(7) Uani 1 1 d . . . . .
 H33 H 0.732028 0.553720 0.792849 0.031 Uiso 1 1 calc R U . . .
 C34 C 0.7923(3) 0.58925(15) 0.70678(17) 0.0437(9) Uani 1 1 d . . . . .
 H34A H 0.851049 0.615218 0.700800 0.065 Uiso 1 1 calc R U . . .
 H34B H 0.725262 0.608721 0.686758 0.065 Uiso 1 1 calc R U . . .
 H34C H 0.797570 0.551989 0.680741 0.065 Uiso 1 1 calc R U . . .
 C35 C 0.7970(3) 0.63408(12) 0.83175(19) 0.0417(8) Uani 1 1 d . . . . .
 H35A H 0.787726 0.624747 0.881597 0.063 Uiso 1 1 calc R U . . .
 H35B H 0.738998 0.659535 0.808320 0.063 Uiso 1 1 calc R U . . .
 H35C H 0.864318 0.654681 0.833337 0.063 Uiso 1 1 calc R U . . .
 C36 C 0.9668(2) 0.39207(12) 0.91961(16) 0.0305(7) Uani 1 1 d D . . . .
 H36 H 0.899043 0.372351 0.897398 0.037 Uiso 0.543(17) 1 calc R U P A 1
 H36A H 0.890368 0.385341 0.920644 0.037 Uiso 0.457(17) 1 calc R U P A 2
 C37 C 1.0599(9) 0.3501(4) 0.9074(5) 0.034(2) Uani 0.543(17) 1 d D . P A 1
 H37A H 1.126422 0.364447 0.936343 0.050 Uiso 0.543(17) 1 calc R U P A 1
 H37B H 1.065086 0.349943 0.855555 0.050 Uiso 0.543(17) 1 calc R U P A 1
 H37C H 1.046170 0.309809 0.922820 0.050 Uiso 0.543(17) 1 calc R U P A 1
 C38 C 0.9646(10) 0.4018(4) 0.9964(4) 0.036(2) Uani 0.543(17) 1 d D . P A 1
 H38A H 0.958907 0.363653 1.020408 0.055 Uiso 0.543(17) 1 calc R U P A 1
 H38B H 0.903612 0.426513 1.001006 0.055 Uiso 0.543(17) 1 calc R U P A 1
 H38C H 1.029621 0.421790 1.019470 0.055 Uiso 0.543(17) 1 calc R U P A 1
 C2 C 0.6742(2) 0.37449(11) 0.59549(13) 0.0192(6) Uani 1 1 d . . . . .
 C40 C 0.6088(2) 0.32469(11) 0.58230(13) 0.0201(6) Uani 1 1 d . . . . .
 C41 C 0.6470(2) 0.27214(12) 0.55723(14) 0.0251(7) Uani 1 1 d . . . . .
 H41 H 0.602873 0.238182 0.549229 0.030 Uiso 1 1 calc R U . . .
 C42 C 0.7489(2) 0.26973(12) 0.54414(15) 0.0303(7) Uani 1 1 d . . . . .
 H42 H 0.775300 0.233822 0.527892 0.036 Uiso 1 1 calc R U . . .
 C43 C 0.8132(2) 0.31940(12) 0.55456(14) 0.0258(6) Uani 1 1 d . . . . .
 H43 H 0.882788 0.317525 0.544517 0.031 Uiso 1 1 calc R U . . .
 C44 C 0.7762(2) 0.37206(11) 0.57968(13) 0.0205(6) Uani 1 1 d . . . . .
 C45 C 0.4960(2) 0.33101(11) 0.59146(14) 0.0199(6) Uani 1 1 d . . . . .
 C46 C 0.4631(2) 0.31018(11) 0.65481(14) 0.0221(6) Uani 1 1 d . . . . .
 C47 C 0.3586(2) 0.31898(11) 0.66205(15) 0.0262(7) Uani 1 1 d . . . . .
 H47 H 0.335541 0.304520 0.704431 0.031 Uiso 1 1 calc R U . . .
 C48 C 0.2867(2) 0.34834(12) 0.60904(16) 0.0282(7) Uani 1 1 d . . . . .
 C49 C 0.3210(2) 0.36765(12) 0.54668(15) 0.0274(7) Uani 1 1 d . . . . .
 H49 H 0.272682 0.387522 0.509934 0.033 Uiso 1 1 calc R U . . .
 C50 C 0.4240(2) 0.35883(11) 0.53624(14) 0.0231(6) Uani 1 1 d . . . . .
 C51 C 0.5380(2) 0.27864(12) 0.71375(15) 0.0311(7) Uani 1 1 d . . . . .
 H51A H 0.503765 0.272208 0.755986 0.047 Uiso 1 1 calc R U . . .
 H51B H 0.601564 0.302756 0.728467 0.047 Uiso 1 1 calc R U . . .
 H51C H 0.557560 0.240397 0.695245 0.047 Uiso 1 1 calc R U . . .
 C52 C 0.1741(2) 0.35722(14) 0.61890(18) 0.0400(8) Uani 1 1 d . . . . .
 H52A H 0.163295 0.337521 0.663849 0.060 Uiso 1 1 calc R U . . .
 H52B H 0.126095 0.340259 0.577082 0.060 Uiso 1 1 calc R U . . .
 H52C H 0.159848 0.399642 0.622180 0.060 Uiso 1 1 calc R U . . .
 C53 C 0.4553(2) 0.37608(12) 0.46468(14) 0.0280(7) Uani 1 1 d . . . . .
 H53A H 0.509042 0.407252 0.473378 0.042 Uiso 1 1 calc R U . . .
 H53B H 0.393188 0.390701 0.430976 0.042 Uiso 1 1 calc R U . . .
 H53C H 0.484015 0.341467 0.443288 0.042 Uiso 1 1 calc R U . . .
 C54 C 0.8447(2) 0.42613(12) 0.58751(14) 0.0214(6) Uani 1 1 d . . . . .
 C55 C 0.8274(2) 0.47125(12) 0.53448(14) 0.0241(6) Uani 1 1 d . . . . .
 C56 C 0.8934(2) 0.52018(12) 0.54292(15) 0.0273(7) Uani 1 1 d . . . . .
 H56 H 0.882464 0.550272 0.506686 0.033 Uiso 1 1 calc R U . . .
 C57 C 0.9747(2) 0.52684(12) 0.60210(16) 0.0273(7) Uani 1 1 d . . . . .
 C58 C 0.9920(2) 0.48170(12) 0.65308(15) 0.0264(7) Uani 1 1 d . . . . .
 H58 H 1.048617 0.485156 0.693409 0.032 Uiso 1 1 calc R U . . .
 C59 C 0.9286(2) 0.43125(12) 0.64696(14) 0.0230(6) Uani 1 1 d . . . . .
 C60 C 0.7406(2) 0.46644(13) 0.46757(15) 0.0308(7) Uani 1 1 d . . . . .
 H60A H 0.674888 0.482808 0.478779 0.046 Uiso 1 1 calc R U . . .
 H60B H 0.729830 0.424758 0.453625 0.046 Uiso 1 1 calc R U . . .
 H60C H 0.760974 0.488659 0.427113 0.046 Uiso 1 1 calc R U . . .
 C61 C 1.0422(2) 0.58201(13) 0.61111(18) 0.0377(8) Uani 1 1 d . . . . .
 H61A H 1.005224 0.613583 0.632333 0.056 Uiso 1 1 calc R U . . .
 H61B H 1.055675 0.594666 0.563302 0.056 Uiso 1 1 calc R U . . .
 H61C H 1.109425 0.573556 0.643528 0.056 Uiso 1 1 calc R U . . .
 C62 C 0.9492(2) 0.38318(12) 0.70423(14) 0.0283(7) Uani 1 1 d . . . . .
 H62A H 0.886679 0.378117 0.726762 0.042 Uiso 1 1 calc R U . . .
 H62B H 1.009676 0.394316 0.741760 0.042 Uiso 1 1 calc R U . . .
 H62C H 0.964572 0.345933 0.681306 0.042 Uiso 1 1 calc R U . . .
 C4 C 0.3288(15) 0.5966(9) 0.7282(10) 0.031(3) Uani 0.53(3) 1 d D . P B 1
 H4A H 0.274146 0.569168 0.739639 0.038 Uiso 0.53(3) 1 calc R U P B 1
 H4B H 0.332209 0.592723 0.675666 0.038 Uiso 0.53(3) 1 calc R U P B 1
 C5 C 0.3023(14) 0.6610(9) 0.7462(9) 0.035(4) Uani 0.53(3) 1 d D . P B 1
 H5 H 0.232632 0.672329 0.716182 0.042 Uiso 0.53(3) 1 calc R U P B 1
 C6 C 0.2959(13) 0.6651(9) 0.8268(10) 0.032(3) Uani 0.53(3) 1 d D . P B 1
 H6A H 0.240499 0.637935 0.837726 0.039 Uiso 0.53(3) 1 calc R U P B 1
 H6B H 0.276572 0.705890 0.838570 0.039 Uiso 0.53(3) 1 calc R U P B 1
 C7 C 0.4025(13) 0.6485(7) 0.8738(8) 0.025(3) Uani 0.53(3) 1 d D . P B 1
 H7 H 0.398528 0.652118 0.926750 0.030 Uiso 0.53(3) 1 calc R U P B 1
 C8 C 0.4291(14) 0.5845(7) 0.8560(9) 0.019(3) Uani 0.53(3) 1 d D . P B 1
 H8A H 0.497599 0.572620 0.885679 0.023 Uiso 0.53(3) 1 calc R U P B 1
 H8B H 0.373806 0.557203 0.866737 0.023 Uiso 0.53(3) 1 calc R U P B 1
 C9 C 0.5206(14) 0.6212(8) 0.7564(10) 0.033(3) Uani 0.53(3) 1 d D . P B 1
 H9A H 0.524433 0.617552 0.703933 0.040 Uiso 0.53(3) 1 calc R U P B 1
 H9B H 0.589593 0.609420 0.785539 0.040 Uiso 0.53(3) 1 calc R U P B 1
 C10 C 0.3878(15) 0.7019(8) 0.7277(10) 0.047(4) Uani 0.53(3) 1 d D . P B 1
 H10A H 0.370012 0.743488 0.736911 0.056 Uiso 0.53(3) 1 calc R U P B 1
 H10B H 0.391855 0.697888 0.675340 0.056 Uiso 0.53(3) 1 calc R U P B 1
 C11 C 0.4866(13) 0.6897(7) 0.8552(9) 0.034(3) Uani 0.53(3) 1 d D . P B 1
 H11A H 0.555700 0.679154 0.885271 0.041 Uiso 0.53(3) 1 calc R U P B 1
 H11B H 0.469877 0.730874 0.867291 0.041 Uiso 0.53(3) 1 calc R U P B 1
 C12 C 0.4941(13) 0.6859(7) 0.7745(10) 0.036(3) Uani 0.53(3) 1 d D . P B 1
 H12 H 0.550195 0.713353 0.763524 0.043 Uiso 0.53(3) 1 calc R U P B 1
 C4A C 0.3175(15) 0.5977(9) 0.7410(11) 0.024(3) Uani 0.47(3) 1 d D . P B 2
 H4AA H 0.305769 0.590810 0.687600 0.029 Uiso 0.47(3) 1 calc R U P B 2
 H4AB H 0.270193 0.570718 0.761884 0.029 Uiso 0.47(3) 1 calc R U P B 2
 C5A C 0.2882(15) 0.6623(9) 0.7554(10) 0.031(3) Uani 0.47(3) 1 d D . P B 2
 H5A H 0.212574 0.670067 0.733632 0.038 Uiso 0.47(3) 1 calc R U P B 2
 C6A C 0.3069(14) 0.6727(10) 0.8377(10) 0.026(3) Uani 0.47(3) 1 d D . P B 2
 H6AA H 0.288472 0.714000 0.847796 0.031 Uiso 0.47(3) 1 calc R U P B 2
 H6AB H 0.260850 0.646007 0.860234 0.031 Uiso 0.47(3) 1 calc R U P B 2
 C7A C 0.4220(15) 0.6609(8) 0.8711(9) 0.025(3) Uani 0.47(3) 1 d D . P B 2
 H7A H 0.433074 0.668070 0.924939 0.031 Uiso 0.47(3) 1 calc R U P B 2
 C8A C 0.4503(17) 0.5963(8) 0.8568(10) 0.025(3) Uani 0.47(3) 1 d D . P B 2
 H8AA H 0.524845 0.588890 0.879378 0.030 Uiso 0.47(3) 1 calc R U P B 2
 H8AB H 0.405468 0.569509 0.880037 0.030 Uiso 0.47(3) 1 calc R U P B 2
 C9A C 0.5039(15) 0.6269(9) 0.7396(11) 0.034(3) Uani 0.47(3) 1 d D . P B 2
 H9AA H 0.579363 0.619832 0.759994 0.041 Uiso 0.47(3) 1 calc R U P B 2
 H9AB H 0.493085 0.620090 0.686205 0.041 Uiso 0.47(3) 1 calc R U P B 2
 C10A C 0.3596(17) 0.7031(10) 0.7217(11) 0.044(4) Uani 0.47(3) 1 d D . P B 2
 H10C H 0.341663 0.744814 0.730334 0.053 Uiso 0.47(3) 1 calc R U P B 2
 H10D H 0.348154 0.696508 0.668287 0.053 Uiso 0.47(3) 1 calc R U P B 2
 C11A C 0.4935(14) 0.7018(8) 0.8373(11) 0.035(3) Uani 0.47(3) 1 d D . P B 2
 H11C H 0.568225 0.693611 0.858778 0.042 Uiso 0.47(3) 1 calc R U P B 2
 H11D H 0.478104 0.743493 0.847835 0.042 Uiso 0.47(3) 1 calc R U P B 2
 C12A C 0.4753(16) 0.6919(9) 0.7545(11) 0.041(4) Uani 0.47(3) 1 d D . P B 2
 H12A H 0.521116 0.719458 0.732024 0.049 Uiso 0.47(3) 1 calc R U P B 2
 C37A C 1.0050(13) 0.3378(4) 0.8895(5) 0.037(3) Uani 0.457(17) 1 d D . P A 2
 H37D H 1.076509 0.344273 0.880068 0.055 Uiso 0.457(17) 1 calc R U P A 2
 H37E H 0.957892 0.327453 0.843674 0.055 Uiso 0.457(17) 1 calc R U P A 2
 H37F H 1.005917 0.305354 0.924571 0.055 Uiso 0.457(17) 1 calc R U P A 2
 C38A C 1.0231(12) 0.3993(4) 1.0015(4) 0.035(3) Uani 0.457(17) 1 d D . P A 2
 H38D H 0.998631 0.435721 1.021570 0.053 Uiso 0.457(17) 1 calc R U P A 2
 H38E H 1.099699 0.401357 1.003945 0.053 Uiso 0.457(17) 1 calc R U P A 2
 H38F H 1.006186 0.365276 1.029896 0.053 Uiso 0.457(17) 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 2.191(2) . ?
 Sn1 C2 2.216(3) . ?
 P1 N2 1.726(2) . ?
 P1 N3 1.714(2) . ?
 P1 C1 1.834(3) . ?
 N1 C3 1.208(3) . ?
 N1 C39 1.475(3) . ?
 N2 C13 1.442(3) . ?
 N2 C25 1.463(3) . ?
 N3 C26 1.462(3) . ?
 N3 C27 1.441(3) . ?
 C1 C3 1.322(4) . ?
 C39 C4 1.509(19) . ?
 C39 C8 1.532(16) . ?
 C39 C9 1.497(17) . ?
 C39 C4A 1.56(2) . ?
 C39 C8A 1.539(19) . ?
 C39 C9A 1.56(2) . ?
 C13 C14 1.406(4) . ?
 C13 C18 1.413(4) . ?
 C14 C15 1.392(4) . ?
 C14 C19 1.525(4) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.379(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.382(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.396(4) . ?
 C18 C22 1.517(4) . ?
 C19 H19 1.0000 . ?
 C19 C20 1.533(3) . ?
 C19 C21 1.534(4) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22 1.0000 . ?
 C22 C23 1.518(4) . ?
 C22 C24 1.524(4) . ?
 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 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C26 1.518(4) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C27 C28 1.410(4) . ?
 C27 C32 1.411(4) . ?
 C28 C29 1.396(4) . ?
 C28 C33 1.512(4) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.371(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.378(4) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.389(4) . ?
 C32 C36 1.517(4) . ?
 C33 H33 1.0000 . ?
 C33 C34 1.527(4) . ?
 C33 C35 1.536(4) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36 1.0000 . ?
 C36 H36A 1.0000 . ?
 C36 C37 1.578(7) . ?
 C36 C38 1.451(7) . ?
 C36 C37A 1.471(8) . ?
 C36 C38A 1.573(9) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C2 C40 1.400(4) . ?
 C2 C44 1.399(4) . ?
 C40 C41 1.398(4) . ?
 C40 C45 1.499(4) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.380(4) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.387(4) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.393(4) . ?
 C44 C54 1.499(4) . ?
 C45 C46 1.405(4) . ?
 C45 C50 1.402(4) . ?
 C46 C47 1.392(4) . ?
 C46 C51 1.502(4) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.392(4) . ?
 C48 C49 1.386(4) . ?
 C48 C52 1.508(4) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.389(4) . ?
 C50 C53 1.512(4) . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 C55 1.408(4) . ?
 C54 C59 1.404(4) . ?
 C55 C56 1.387(4) . ?
 C55 C60 1.519(4) . ?
 C56 H56 0.9500 . ?
 C56 C57 1.383(4) . ?
 C57 C58 1.383(4) . ?
 C57 C61 1.511(4) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.395(4) . ?
 C59 C62 1.511(4) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.546(10) . ?
 C5 H5 1.0000 . ?
 C5 C6 1.521(10) . ?
 C5 C10 1.523(11) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.533(10) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.536(10) . ?
 C7 C11 1.515(9) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C12 1.552(10) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C12 1.526(10) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.527(10) . ?
 C12 H12 1.0000 . ?
 C4A H4AA 0.9900 . ?
 C4A H4AB 0.9900 . ?
 C4A C5A 1.544(11) . ?
 C5A H5A 1.0000 . ?
 C5A C6A 1.524(11) . ?
 C5A C10A 1.517(11) . ?
 C6A H6AA 0.9900 . ?
 C6A H6AB 0.9900 . ?
 C6A C7A 1.523(11) . ?
 C7A H7A 1.0000 . ?
 C7A C8A 1.539(11) . ?
 C7A C11A 1.518(10) . ?
 C8A H8AA 0.9900 . ?
 C8A H8AB 0.9900 . ?
 C9A H9AA 0.9900 . ?
 C9A H9AB 0.9900 . ?
 C9A C12A 1.552(11) . ?
 C10A H10C 0.9900 . ?
 C10A H10D 0.9900 . ?
 C10A C12A 1.525(11) . ?
 C11A H11C 0.9900 . ?
 C11A H11D 0.9900 . ?
 C11A C12A 1.533(11) . ?
 C12A H12A 1.0000 . ?
 C37A H37D 0.9800 . ?
 C37A H37E 0.9800 . ?
 C37A H37F 0.9800 . ?
 C38A H38D 0.9800 . ?
 C38A H38E 0.9800 . ?
 C38A H38F 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 104.62(9) . . ?
 N2 P1 C1 103.02(11) . . ?
 N3 P1 N2 89.35(10) . . ?
 N3 P1 C1 107.11(11) . . ?
 C3 N1 C39 133.7(3) . . ?
 C13 N2 P1 123.79(16) . . ?
 C13 N2 C25 117.0(2) . . ?
 C25 N2 P1 114.76(17) . . ?
 C26 N3 P1 112.12(17) . . ?
 C27 N3 P1 127.78(17) . . ?
 C27 N3 C26 119.2(2) . . ?
 P1 C1 Sn1 129.26(13) . . ?
 C3 C1 Sn1 104.99(17) . . ?
 C3 C1 P1 125.52(19) . . ?
 N1 C3 C1 170.0(3) . . ?
 N1 C39 C4 106.1(7) . . ?
 N1 C39 C8 105.1(6) . . ?
 N1 C39 C9 109.9(6) . . ?
 N1 C39 C4A 109.8(7) . . ?
 N1 C39 C8A 112.8(7) . . ?
 N1 C39 C9A 113.0(7) . . ?
 C4 C39 C8 111.1(10) . . ?
 C9 C39 C4 112.1(10) . . ?
 C9 C39 C8 112.1(9) . . ?
 C8A C39 C4A 107.2(10) . . ?
 C8A C39 C9A 107.6(10) . . ?
 C9A C39 C4A 106.0(10) . . ?
 C14 C13 N2 119.2(2) . . ?
 C14 C13 C18 120.1(2) . . ?
 C18 C13 N2 120.6(2) . . ?
 C13 C14 C19 121.8(2) . . ?
 C15 C14 C13 119.1(2) . . ?
 C15 C14 C19 119.1(3) . . ?
 C14 C15 H15 119.5 . . ?
 C16 C15 C14 121.1(3) . . ?
 C16 C15 H15 119.5 . . ?
 C15 C16 H16 120.1 . . ?
 C15 C16 C17 119.8(3) . . ?
 C17 C16 H16 120.1 . . ?
 C16 C17 H17 119.3 . . ?
 C16 C17 C18 121.4(3) . . ?
 C18 C17 H17 119.3 . . ?
 C13 C18 C22 122.4(2) . . ?
 C17 C18 C13 118.5(3) . . ?
 C17 C18 C22 119.1(2) . . ?
 C14 C19 H19 107.8 . . ?
 C14 C19 C20 109.6(2) . . ?
 C14 C19 C21 112.7(2) . . ?
 C20 C19 H19 107.8 . . ?
 C20 C19 C21 111.0(2) . . ?
 C21 C19 H19 107.8 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C18 C22 H22 107.6 . . ?
 C18 C22 C23 112.3(3) . . ?
 C18 C22 C24 110.7(2) . . ?
 C23 C22 H22 107.6 . . ?
 C23 C22 C24 110.9(2) . . ?
 C24 C22 H22 107.6 . . ?
 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 . . ?
 N2 C25 H25A 110.6 . . ?
 N2 C25 H25B 110.6 . . ?
 N2 C25 C26 105.6(2) . . ?
 H25A C25 H25B 108.7 . . ?
 C26 C25 H25A 110.6 . . ?
 C26 C25 H25B 110.6 . . ?
 N3 C26 C25 104.29(19) . . ?
 N3 C26 H26A 110.9 . . ?
 N3 C26 H26B 110.9 . . ?
 C25 C26 H26A 110.9 . . ?
 C25 C26 H26B 110.9 . . ?
 H26A C26 H26B 108.9 . . ?
 C28 C27 N3 120.6(2) . . ?
 C28 C27 C32 120.1(3) . . ?
 C32 C27 N3 119.1(2) . . ?
 C27 C28 C33 122.2(2) . . ?
 C29 C28 C27 118.6(2) . . ?
 C29 C28 C33 119.2(2) . . ?
 C28 C29 H29 119.4 . . ?
 C30 C29 C28 121.3(3) . . ?
 C30 C29 H29 119.4 . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.0(3) . . ?
 C31 C30 H30 120.0 . . ?
 C30 C31 H31 119.3 . . ?
 C30 C31 C32 121.3(3) . . ?
 C32 C31 H31 119.3 . . ?
 C27 C32 C36 122.1(2) . . ?
 C31 C32 C27 118.7(3) . . ?
 C31 C32 C36 119.1(2) . . ?
 C28 C33 H33 107.8 . . ?
 C28 C33 C34 111.4(2) . . ?
 C28 C33 C35 110.5(2) . . ?
 C34 C33 H33 107.8 . . ?
 C34 C33 C35 111.3(2) . . ?
 C35 C33 H33 107.8 . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C33 C35 H35A 109.5 . . ?
 C33 C35 H35B 109.5 . . ?
 C33 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C32 C36 H36 107.6 . . ?
 C32 C36 H36A 106.2 . . ?
 C32 C36 C37 110.0(4) . . ?
 C32 C36 C38A 109.2(4) . . ?
 C37 C36 H36 107.6 . . ?
 C38 C36 C32 111.2(4) . . ?
 C38 C36 H36 107.6 . . ?
 C38 C36 C37 112.6(5) . . ?
 C37A C36 C32 119.0(4) . . ?
 C37A C36 H36A 106.2 . . ?
 C37A C36 C38A 109.2(5) . . ?
 C38A C36 H36A 106.2 . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C40 C2 Sn1 114.90(19) . . ?
 C44 C2 Sn1 124.69(19) . . ?
 C44 C2 C40 119.3(2) . . ?
 C2 C40 C45 117.9(2) . . ?
 C41 C40 C2 120.3(3) . . ?
 C41 C40 C45 121.7(2) . . ?
 C40 C41 H41 120.1 . . ?
 C42 C41 C40 119.8(3) . . ?
 C42 C41 H41 120.1 . . ?
 C41 C42 H42 119.8 . . ?
 C41 C42 C43 120.4(3) . . ?
 C43 C42 H42 119.8 . . ?
 C42 C43 H43 119.8 . . ?
 C42 C43 C44 120.4(3) . . ?
 C44 C43 H43 119.8 . . ?
 C2 C44 C54 120.4(2) . . ?
 C43 C44 C2 119.7(3) . . ?
 C43 C44 C54 119.8(2) . . ?
 C46 C45 C40 120.7(2) . . ?
 C50 C45 C40 119.0(2) . . ?
 C50 C45 C46 120.3(3) . . ?
 C45 C46 C51 121.3(3) . . ?
 C47 C46 C45 118.6(3) . . ?
 C47 C46 C51 120.1(2) . . ?
 C46 C47 H47 119.0 . . ?
 C46 C47 C48 122.0(3) . . ?
 C48 C47 H47 119.0 . . ?
 C47 C48 C52 120.5(3) . . ?
 C49 C48 C47 118.1(3) . . ?
 C49 C48 C52 121.4(3) . . ?
 C48 C49 H49 119.0 . . ?
 C48 C49 C50 122.0(3) . . ?
 C50 C49 H49 119.0 . . ?
 C45 C50 C53 121.0(3) . . ?
 C49 C50 C45 118.9(2) . . ?
 C49 C50 C53 120.1(2) . . ?
 C46 C51 H51A 109.5 . . ?
 C46 C51 H51B 109.5 . . ?
 C46 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 C48 C52 H52A 109.5 . . ?
 C48 C52 H52B 109.5 . . ?
 C48 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C50 C53 H53A 109.5 . . ?
 C50 C53 H53B 109.5 . . ?
 C50 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C55 C54 C44 120.4(2) . . ?
 C59 C54 C44 119.9(2) . . ?
 C59 C54 C55 119.6(3) . . ?
 C54 C55 C60 121.5(2) . . ?
 C56 C55 C54 118.8(3) . . ?
 C56 C55 C60 119.7(2) . . ?
 C55 C56 H56 118.8 . . ?
 C57 C56 C55 122.5(3) . . ?
 C57 C56 H56 118.8 . . ?
 C56 C57 C58 118.0(3) . . ?
 C56 C57 C61 121.0(3) . . ?
 C58 C57 C61 121.0(3) . . ?
 C57 C58 H58 119.1 . . ?
 C57 C58 C59 121.9(3) . . ?
 C59 C58 H58 119.1 . . ?
 C54 C59 C62 120.6(3) . . ?
 C58 C59 C54 119.1(3) . . ?
 C58 C59 C62 120.3(2) . . ?
 C55 C60 H60A 109.5 . . ?
 C55 C60 H60B 109.5 . . ?
 C55 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C57 C61 H61A 109.5 . . ?
 C57 C61 H61B 109.5 . . ?
 C57 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C59 C62 H62A 109.5 . . ?
 C59 C62 H62B 109.5 . . ?
 C59 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C39 C4 H4A 110.4 . . ?
 C39 C4 H4B 110.4 . . ?
 C39 C4 C5 106.6(11) . . ?
 H4A C4 H4B 108.6 . . ?
 C5 C4 H4A 110.4 . . ?
 C5 C4 H4B 110.4 . . ?
 C4 C5 H5 109.3 . . ?
 C6 C5 C4 109.0(11) . . ?
 C6 C5 H5 109.3 . . ?
 C6 C5 C10 110.9(11) . . ?
 C10 C5 C4 108.9(11) . . ?
 C10 C5 H5 109.3 . . ?
 C5 C6 H6A 109.6 . . ?
 C5 C6 H6B 109.6 . . ?
 C5 C6 C7 110.2(10) . . ?
 H6A C6 H6B 108.1 . . ?
 C7 C6 H6A 109.6 . . ?
 C7 C6 H6B 109.6 . . ?
 C6 C7 H7 110.0 . . ?
 C6 C7 C8 108.5(11) . . ?
 C8 C7 H7 110.0 . . ?
 C11 C7 C6 108.9(10) . . ?
 C11 C7 H7 110.0 . . ?
 C11 C7 C8 109.4(9) . . ?
 C39 C8 C7 107.1(9) . . ?
 C39 C8 H8A 110.3 . . ?
 C39 C8 H8B 110.3 . . ?
 C7 C8 H8A 110.3 . . ?
 C7 C8 H8B 110.3 . . ?
 H8A C8 H8B 108.5 . . ?
 C39 C9 H9A 110.2 . . ?
 C39 C9 H9B 110.2 . . ?
 C39 C9 C12 107.5(10) . . ?
 H9A C9 H9B 108.5 . . ?
 C12 C9 H9A 110.2 . . ?
 C12 C9 H9B 110.2 . . ?
 C5 C10 H10A 109.7 . . ?
 C5 C10 H10B 109.7 . . ?
 C5 C10 C12 109.8(9) . . ?
 H10A C10 H10B 108.2 . . ?
 C12 C10 H10A 109.7 . . ?
 C12 C10 H10B 109.7 . . ?
 C7 C11 H11A 109.3 . . ?
 C7 C11 H11B 109.3 . . ?
 C7 C11 C12 111.5(9) . . ?
 H11A C11 H11B 108.0 . . ?
 C12 C11 H11A 109.3 . . ?
 C12 C11 H11B 109.3 . . ?
 C9 C12 H12 110.1 . . ?
 C10 C12 C9 107.9(10) . . ?
 C10 C12 C11 109.7(9) . . ?
 C10 C12 H12 110.1 . . ?
 C11 C12 C9 108.8(9) . . ?
 C11 C12 H12 110.1 . . ?
 C39 C4A H4AA 109.0 . . ?
 C39 C4A H4AB 109.0 . . ?
 H4AA C4A H4AB 107.8 . . ?
 C5A C4A C39 112.7(12) . . ?
 C5A C4A H4AA 109.0 . . ?
 C5A C4A H4AB 109.0 . . ?
 C4A C5A H5A 110.2 . . ?
 C6A C5A C4A 108.7(11) . . ?
 C6A C5A H5A 110.2 . . ?
 C10A C5A C4A 108.4(13) . . ?
 C10A C5A H5A 110.2 . . ?
 C10A C5A C6A 109.1(12) . . ?
 C5A C6A H6AA 109.6 . . ?
 C5A C6A H6AB 109.6 . . ?
 H6AA C6A H6AB 108.1 . . ?
 C7A C6A C5A 110.3(10) . . ?
 C7A C6A H6AA 109.6 . . ?
 C7A C6A H6AB 109.6 . . ?
 C6A C7A H7A 109.3 . . ?
 C6A C7A C8A 109.7(12) . . ?
 C8A C7A H7A 109.3 . . ?
 C11A C7A C6A 110.2(11) . . ?
 C11A C7A H7A 109.3 . . ?
 C11A C7A C8A 108.9(10) . . ?
 C39 C8A C7A 111.9(11) . . ?
 C39 C8A H8AA 109.2 . . ?
 C39 C8A H8AB 109.2 . . ?
 C7A C8A H8AA 109.2 . . ?
 C7A C8A H8AB 109.2 . . ?
 H8AA C8A H8AB 107.9 . . ?
 C39 C9A H9AA 109.4 . . ?
 C39 C9A H9AB 109.4 . . ?
 H9AA C9A H9AB 108.0 . . ?
 C12A C9A C39 111.2(11) . . ?
 C12A C9A H9AA 109.4 . . ?
 C12A C9A H9AB 109.4 . . ?
 C5A C10A H10C 109.5 . . ?
 C5A C10A H10D 109.5 . . ?
 C5A C10A C12A 110.8(10) . . ?
 H10C C10A H10D 108.1 . . ?
 C12A C10A H10C 109.5 . . ?
 C12A C10A H10D 109.5 . . ?
 C7A C11A H11C 109.8 . . ?
 C7A C11A H11D 109.8 . . ?
 C7A C11A C12A 109.6(10) . . ?
 H11C C11A H11D 108.2 . . ?
 C12A C11A H11C 109.8 . . ?
 C12A C11A H11D 109.8 . . ?
 C9A C12A H12A 109.7 . . ?
 C10A C12A C9A 109.4(12) . . ?
 C10A C12A C11A 109.7(11) . . ?
 C10A C12A H12A 109.7 . . ?
 C11A C12A C9A 108.7(11) . . ?
 C11A C12A H12A 109.7 . . ?
 C36 C37A H37D 109.5 . . ?
 C36 C37A H37E 109.5 . . ?
 C36 C37A H37F 109.5 . . ?
 H37D C37A H37E 109.5 . . ?
 H37D C37A H37F 109.5 . . ?
 H37E C37A H37F 109.5 . . ?
 C36 C38A H38D 109.5 . . ?
 C36 C38A H38E 109.5 . . ?
 C36 C38A H38F 109.5 . . ?
 H38D C38A H38E 109.5 . . ?
 H38D C38A H38F 109.5 . . ?
 H38E C38A H38F 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 C1 C3 N1 61.2(16) . . . . ?
 Sn1 C2 C40 C41 171.99(19) . . . . ?
 Sn1 C2 C40 C45 -4.3(3) . . . . ?
 Sn1 C2 C44 C43 -170.65(19) . . . . ?
 Sn1 C2 C44 C54 7.6(3) . . . . ?
 P1 N2 C13 C14 -119.7(2) . . . . ?
 P1 N2 C13 C18 62.7(3) . . . . ?
 P1 N2 C25 C26 17.7(3) . . . . ?
 P1 N3 C26 C25 39.4(2) . . . . ?
 P1 N3 C27 C28 98.2(3) . . . . ?
 P1 N3 C27 C32 -86.1(3) . . . . ?
 P1 C1 C3 N1 -113.6(15) . . . . ?
 N1 C39 C4 C5 177.3(8) . . . . ?
 N1 C39 C8 C7 -178.1(7) . . . . ?
 N1 C39 C9 C12 -179.0(7) . . . . ?
 N1 C39 C4A C5A 179.2(9) . . . . ?
 N1 C39 C8A C7A -177.4(8) . . . . ?
 N1 C39 C9A C12A 178.0(9) . . . . ?
 N2 P1 N3 C26 -25.76(17) . . . . ?
 N2 P1 N3 C27 165.6(2) . . . . ?
 N2 P1 C1 Sn1 -148.41(16) . . . . ?
 N2 P1 C1 C3 25.2(3) . . . . ?
 N2 C13 C14 C15 179.0(2) . . . . ?
 N2 C13 C14 C19 -3.7(4) . . . . ?
 N2 C13 C18 C17 -179.4(2) . . . . ?
 N2 C13 C18 C22 2.8(4) . . . . ?
 N2 C25 C26 N3 -34.0(3) . . . . ?
 N3 P1 N2 C13 -151.9(2) . . . . ?
 N3 P1 N2 C25 3.65(18) . . . . ?
 N3 P1 C1 Sn1 118.20(16) . . . . ?
 N3 P1 C1 C3 -68.2(3) . . . . ?
 N3 C27 C28 C29 174.8(2) . . . . ?
 N3 C27 C28 C33 -4.2(4) . . . . ?
 N3 C27 C32 C31 -175.5(2) . . . . ?
 N3 C27 C32 C36 0.7(4) . . . . ?
 C1 P1 N2 C13 100.7(2) . . . . ?
 C1 P1 N2 C25 -103.77(19) . . . . ?
 C1 P1 N3 C26 77.67(18) . . . . ?
 C1 P1 N3 C27 -91.0(2) . . . . ?
 C3 N1 C39 C4 141.9(9) . . . . ?
 C3 N1 C39 C8 -100.3(8) . . . . ?
 C3 N1 C39 C9 20.5(9) . . . . ?
 C3 N1 C39 C4A 152.9(9) . . . . ?
 C3 N1 C39 C8A -87.6(9) . . . . ?
 C3 N1 C39 C9A 34.8(9) . . . . ?
 C39 N1 C3 C1 -156.6(14) . . . . ?
 C39 C4 C5 C6 -61.0(13) . . . . ?
 C39 C4 C5 C10 60.2(13) . . . . ?
 C39 C9 C12 C10 -60.3(12) . . . . ?
 C39 C9 C12 C11 58.7(12) . . . . ?
 C39 C4A C5A C6A -58.5(15) . . . . ?
 C39 C4A C5A C10A 59.9(15) . . . . ?
 C39 C9A C12A C10A -60.2(14) . . . . ?
 C39 C9A C12A C11A 59.6(14) . . . . ?
 C13 N2 C25 C26 175.0(2) . . . . ?
 C13 C14 C15 C16 1.1(4) . . . . ?
 C13 C14 C19 C20 -111.0(3) . . . . ?
 C13 C14 C19 C21 124.9(3) . . . . ?
 C13 C18 C22 C23 -127.5(3) . . . . ?
 C13 C18 C22 C24 108.0(3) . . . . ?
 C14 C13 C18 C17 3.0(4) . . . . ?
 C14 C13 C18 C22 -174.8(2) . . . . ?
 C14 C15 C16 C17 1.5(4) . . . . ?
 C15 C14 C19 C20 66.3(3) . . . . ?
 C15 C14 C19 C21 -57.8(3) . . . . ?
 C15 C16 C17 C18 -1.9(4) . . . . ?
 C16 C17 C18 C13 -0.3(4) . . . . ?
 C16 C17 C18 C22 177.5(3) . . . . ?
 C17 C18 C22 C23 54.7(3) . . . . ?
 C17 C18 C22 C24 -69.8(3) . . . . ?
 C18 C13 C14 C15 -3.3(4) . . . . ?
 C18 C13 C14 C19 174.0(2) . . . . ?
 C19 C14 C15 C16 -176.3(2) . . . . ?
 C25 N2 C13 C14 85.2(3) . . . . ?
 C25 N2 C13 C18 -92.4(3) . . . . ?
 C26 N3 C27 C28 -69.8(3) . . . . ?
 C26 N3 C27 C32 106.0(3) . . . . ?
 C27 N3 C26 C25 -150.8(2) . . . . ?
 C27 C28 C29 C30 0.8(4) . . . . ?
 C27 C28 C33 C34 -121.6(3) . . . . ?
 C27 C28 C33 C35 114.2(3) . . . . ?
 C27 C32 C36 C37 149.8(5) . . . . ?
 C27 C32 C36 C38 -84.7(6) . . . . ?
 C27 C32 C36 C37A 119.0(8) . . . . ?
 C27 C32 C36 C38A -114.7(6) . . . . ?
 C28 C27 C32 C31 0.3(4) . . . . ?
 C28 C27 C32 C36 176.4(2) . . . . ?
 C28 C29 C30 C31 0.0(4) . . . . ?
 C29 C28 C33 C34 59.3(3) . . . . ?
 C29 C28 C33 C35 -64.9(3) . . . . ?
 C29 C30 C31 C32 -0.6(4) . . . . ?
 C30 C31 C32 C27 0.5(4) . . . . ?
 C30 C31 C32 C36 -175.8(3) . . . . ?
 C31 C32 C36 C37 -34.1(6) . . . . ?
 C31 C32 C36 C38 91.4(6) . . . . ?
 C31 C32 C36 C37A -64.9(8) . . . . ?
 C31 C32 C36 C38A 61.4(7) . . . . ?
 C32 C27 C28 C29 -0.9(4) . . . . ?
 C32 C27 C28 C33 -179.9(2) . . . . ?
 C33 C28 C29 C30 179.8(3) . . . . ?
 C2 C40 C41 C42 -1.2(4) . . . . ?
 C2 C40 C45 C46 -101.2(3) . . . . ?
 C2 C40 C45 C50 77.9(3) . . . . ?
 C2 C44 C54 C55 -76.6(3) . . . . ?
 C2 C44 C54 C59 105.2(3) . . . . ?
 C40 C2 C44 C43 -3.2(4) . . . . ?
 C40 C2 C44 C54 175.0(2) . . . . ?
 C40 C41 C42 C43 -1.1(4) . . . . ?
 C40 C45 C46 C47 177.7(2) . . . . ?
 C40 C45 C46 C51 -2.7(4) . . . . ?
 C40 C45 C50 C49 -176.4(2) . . . . ?
 C40 C45 C50 C53 6.9(4) . . . . ?
 C41 C40 C45 C46 82.6(3) . . . . ?
 C41 C40 C45 C50 -98.3(3) . . . . ?
 C41 C42 C43 C44 1.2(4) . . . . ?
 C42 C43 C44 C2 1.0(4) . . . . ?
 C42 C43 C44 C54 -177.3(2) . . . . ?
 C43 C44 C54 C55 101.6(3) . . . . ?
 C43 C44 C54 C59 -76.6(3) . . . . ?
 C44 C2 C40 C41 3.3(4) . . . . ?
 C44 C2 C40 C45 -172.9(2) . . . . ?
 C44 C54 C55 C56 -178.9(2) . . . . ?
 C44 C54 C55 C60 -0.9(4) . . . . ?
 C44 C54 C59 C58 179.5(2) . . . . ?
 C44 C54 C59 C62 -1.3(4) . . . . ?
 C45 C40 C41 C42 174.9(2) . . . . ?
 C45 C46 C47 C48 -0.9(4) . . . . ?
 C46 C45 C50 C49 2.7(4) . . . . ?
 C46 C45 C50 C53 -173.9(2) . . . . ?
 C46 C47 C48 C49 1.8(4) . . . . ?
 C46 C47 C48 C52 -179.8(3) . . . . ?
 C47 C48 C49 C50 -0.4(4) . . . . ?
 C48 C49 C50 C45 -1.8(4) . . . . ?
 C48 C49 C50 C53 174.9(2) . . . . ?
 C50 C45 C46 C47 -1.4(4) . . . . ?
 C50 C45 C46 C51 178.2(2) . . . . ?
 C51 C46 C47 C48 179.5(2) . . . . ?
 C52 C48 C49 C50 -178.8(3) . . . . ?
 C54 C55 C56 C57 -1.1(4) . . . . ?
 C55 C54 C59 C58 1.3(4) . . . . ?
 C55 C54 C59 C62 -179.5(2) . . . . ?
 C55 C56 C57 C58 2.2(4) . . . . ?
 C55 C56 C57 C61 -177.3(3) . . . . ?
 C56 C57 C58 C59 -1.5(4) . . . . ?
 C57 C58 C59 C54 -0.1(4) . . . . ?
 C57 C58 C59 C62 -179.3(3) . . . . ?
 C59 C54 C55 C56 -0.7(4) . . . . ?
 C59 C54 C55 C60 177.4(2) . . . . ?
 C60 C55 C56 C57 -179.2(3) . . . . ?
 C61 C57 C58 C59 178.0(3) . . . . ?
 C4 C39 C8 C7 -63.7(12) . . . . ?
 C4 C39 C9 C12 63.2(12) . . . . ?
 C4 C5 C6 C7 61.2(15) . . . . ?
 C4 C5 C10 C12 -61.9(14) . . . . ?
 C5 C6 C7 C8 -60.8(14) . . . . ?
 C5 C6 C7 C11 58.1(14) . . . . ?
 C5 C10 C12 C9 61.3(14) . . . . ?
 C5 C10 C12 C11 -57.1(14) . . . . ?
 C6 C5 C10 C12 58.0(14) . . . . ?
 C6 C7 C8 C39 60.1(12) . . . . ?
 C6 C7 C11 C12 -58.8(12) . . . . ?
 C7 C11 C12 C9 -59.1(13) . . . . ?
 C7 C11 C12 C10 58.8(12) . . . . ?
 C8 C39 C4 C5 63.6(12) . . . . ?
 C8 C39 C9 C12 -62.5(12) . . . . ?
 C8 C7 C11 C12 59.7(13) . . . . ?
 C9 C39 C4 C5 -62.7(13) . . . . ?
 C9 C39 C8 C7 62.5(12) . . . . ?
 C10 C5 C6 C7 -58.7(14) . . . . ?
 C11 C7 C8 C39 -58.6(12) . . . . ?
 C4A C39 C8A C7A -56.4(13) . . . . ?
 C4A C39 C9A C12A 57.7(14) . . . . ?
 C4A C5A C6A C7A 59.2(16) . . . . ?
 C4A C5A C10A C12A -59.4(16) . . . . ?
 C5A C6A C7A C8A -60.3(15) . . . . ?
 C5A C6A C7A C11A 59.6(15) . . . . ?
 C5A C10A C12A C9A 60.3(16) . . . . ?
 C5A C10A C12A C11A -58.8(16) . . . . ?
 C6A C5A C10A C12A 58.9(16) . . . . ?
 C6A C7A C8A C39 60.0(13) . . . . ?
 C6A C7A C11A C12A -58.7(14) . . . . ?
 C7A C11A C12A C9A -61.4(14) . . . . ?
 C7A C11A C12A C10A 58.1(14) . . . . ?
 C8A C39 C4A C5A 56.4(14) . . . . ?
 C8A C39 C9A C12A -56.7(14) . . . . ?
 C8A C7A C11A C12A 61.7(14) . . . . ?
 C9A C39 C4A C5A -58.3(14) . . . . ?
 C9A C39 C8A C7A 57.3(13) . . . . ?
 C10A C5A C6A C7A -58.9(15) . . . . ?
 C11A C7A C8A C39 -60.7(14) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
