#------------------------------------------------------------------------------
#$Date: 2023-10-25 02:00:15 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714299
loop_
_publ_author_name
'Aman, Michal'
'Dostál, Libor'
'R°užička, Aleš'
'Ruzickova, Zdenka'
'Jambor, Roman'
_publ_section_title
;
 B-substituted group 1 phosphides: Synthesis and reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02568C
_journal_year                    2023
_chemical_formula_moiety         'C40 H52 B N2 P Sn, 0.5(C7 H8)'
_chemical_formula_sum            'C43.5 H56 B N2 P Sn'
_chemical_formula_weight         767.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX4 v2022.10-0'
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.784(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6741(4)
_cell_length_b                   23.3192(9)
_cell_length_c                   15.7863(6)
_cell_measurement_reflns_used    87950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3860.0(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.612
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.193
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+4.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7437
_reflns_number_total             8886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02568c7.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43.50 H56 B N2 P Sn'
_cod_database_code               7714299
_shelx_shelxl_version_number     2019/1
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.720
;
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'
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 0.32239(2) 0.43508(2) 0.28803(2) 0.01649(5) Uani 1 1 d . . . . .
B1 B 0.3987(2) 0.26420(10) 0.39538(15) 0.0169(4) Uani 1 1 d . . . . .
P1 P 0.29870(5) 0.31952(2) 0.30322(3) 0.01540(11) Uani 1 1 d . . . . .
N1 N 0.53340(17) 0.43603(8) 0.23308(12) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.27758(19) 0.43346(8) 0.14616(13) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.08484(16) 0.46860(7) 0.23638(11) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.3745(2) 0.42698(9) 0.09845(15) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.3482(3) 0.42941(10) 0.00872(16) 0.0317(5) Uani 1 1 d . . . . .
H3 H 0.415426 0.425608 -0.022711 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2246(3) 0.43733(10) -0.03458(15) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.206896 0.438956 -0.095790 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1529(2) 0.44139(8) 0.10084(13) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.1270(2) 0.44289(9) 0.01088(15) 0.0269(5) Uani 1 1 d . . . . .
H5 H 0.041787 0.447766 -0.019091 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5074(2) 0.41272(10) 0.14481(15) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.518152 0.370549 0.147262 0.032 Uiso 1 1 calc R U . . .
H7B H 0.569980 0.428621 0.112064 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5597(2) 0.49802(10) 0.23040(17) 0.0320(5) Uani 1 1 d . . . . .
H8A H 0.637036 0.504166 0.206477 0.048 Uiso 1 1 calc R U . . .
H8B H 0.572159 0.513774 0.288925 0.048 Uiso 1 1 calc R U . . .
H8C H 0.487550 0.517301 0.194011 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6439(2) 0.40657(12) 0.28344(18) 0.0375(6) Uani 1 1 d . . . . .
H9A H 0.623596 0.365905 0.288924 0.056 Uiso 1 1 calc R U . . .
H9B H 0.665180 0.423867 0.340909 0.056 Uiso 1 1 calc R U . . .
H9C H 0.716767 0.410206 0.254186 0.056 Uiso 1 1 calc R U . . .
C12 C -0.0138(2) 0.45861(11) 0.28798(17) 0.0316(5) Uani 1 1 d . . . . .
H12A H -0.089877 0.481078 0.264301 0.047 Uiso 1 1 calc R U . . .
H12B H 0.018246 0.470297 0.347733 0.047 Uiso 1 1 calc R U . . .
H12C H -0.035683 0.417759 0.286406 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1081(2) 0.53071(9) 0.23236(15) 0.0257(5) Uani 1 1 d . . . . .
H11A H 0.174851 0.537726 0.198579 0.039 Uiso 1 1 calc R U . . .
H11B H 0.135653 0.545696 0.290884 0.039 Uiso 1 1 calc R U . . .
H11C H 0.029406 0.550028 0.204947 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0451(2) 0.44456(9) 0.14997(14) 0.0219(4) Uani 1 1 d . . . . .
H10A H -0.024081 0.468513 0.117335 0.026 Uiso 1 1 calc R U . . .
H10B H 0.010498 0.405553 0.154847 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3495(2) 0.28453(8) 0.21238(13) 0.0179(4) Uani 1 1 d . . . . .
C14 C 0.4569(2) 0.24856(8) 0.24313(13) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.4908(2) 0.23833(9) 0.33370(13) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.5961(2) 0.20377(9) 0.36103(15) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.621657 0.196075 0.420872 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6332(2) 0.18928(10) 0.21630(16) 0.0280(5) Uani 1 1 d . . . . .
H18 H 0.681645 0.172498 0.178046 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6664(2) 0.17973(10) 0.30287(16) 0.0279(5) Uani 1 1 d . . . . .
H17 H 0.738344 0.156413 0.324259 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5265(2) 0.22420(9) 0.18334(14) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.4847(2) 0.23564(10) 0.09438(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.531486 0.220609 0.053767 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3785(2) 0.26791(10) 0.06613(14) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.350147 0.273581 0.005997 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3098(2) 0.29305(9) 0.12519(13) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.236472 0.315750 0.104684 0.024 Uiso 1 1 calc R U . . .
C23 C 0.12707(19) 0.31191(8) 0.29632(13) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.0785(2) 0.32606(9) 0.37033(14) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.134246 0.341121 0.419299 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0495(2) 0.31840(9) 0.37309(14) 0.0237(5) Uani 1 1 d . . . . .
H25 H -0.080823 0.328416 0.423618 0.028 Uiso 1 1 calc R U . . .
C26 C -0.1316(2) 0.29622(9) 0.30254(15) 0.0248(5) Uani 1 1 d . . . . .
H26 H -0.218870 0.289941 0.304815 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0854(2) 0.28330(10) 0.22865(16) 0.0275(5) Uani 1 1 d . . . . .
H27 H -0.141840 0.268912 0.179529 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0426(2) 0.29107(9) 0.22530(14) 0.0226(5) Uani 1 1 d . . . . .
H28 H 0.072636 0.282038 0.173911 0.027 Uiso 1 1 calc R U . . .
C29 C 0.29594(19) 0.21573(8) 0.41583(12) 0.0159(4) Uani 1 1 d . . . . .
H29 H 0.222907 0.236981 0.432559 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2401(2) 0.17673(9) 0.33975(14) 0.0214(4) Uani 1 1 d . . . . .
H30A H 0.200269 0.200785 0.290320 0.026 Uiso 1 1 calc R U . . .
H30B H 0.310026 0.154632 0.321942 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1409(2) 0.13517(10) 0.36203(15) 0.0274(5) Uani 1 1 d . . . . .
H31A H 0.067071 0.157112 0.374534 0.033 Uiso 1 1 calc R U . . .
H31B H 0.110212 0.110108 0.311811 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1954(2) 0.09825(9) 0.43969(15) 0.0266(5) Uani 1 1 d . . . . .
H32A H 0.126962 0.074081 0.455337 0.032 Uiso 1 1 calc R U . . .
H32B H 0.261923 0.072565 0.424806 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2528(2) 0.13555(9) 0.51616(14) 0.0237(5) Uani 1 1 d . . . . .
H33A H 0.293354 0.110811 0.564559 0.028 Uiso 1 1 calc R U . . .
H33B H 0.184260 0.157774 0.535437 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3522(2) 0.17680(9) 0.49254(14) 0.0217(4) Uani 1 1 d . . . . .
H34A H 0.423878 0.154434 0.477690 0.026 Uiso 1 1 calc R U . . .
H34B H 0.386277 0.200980 0.543154 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4730(2) 0.29725(9) 0.48154(13) 0.0197(4) Uani 1 1 d . . . . .
H35 H 0.516273 0.266625 0.520774 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3845(2) 0.32859(10) 0.53236(14) 0.0227(5) Uani 1 1 d . . . . .
H36A H 0.338386 0.359136 0.495566 0.027 Uiso 1 1 calc R U . . .
H36B H 0.320315 0.301117 0.545890 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4547(2) 0.35551(10) 0.61664(15) 0.0277(5) Uani 1 1 d . . . . .
H37A H 0.393190 0.377189 0.644081 0.033 Uiso 1 1 calc R U . . .
H37B H 0.492000 0.324785 0.656837 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5596(3) 0.39545(11) 0.60019(17) 0.0355(6) Uani 1 1 d . . . . .
H38A H 0.607673 0.409955 0.655807 0.043 Uiso 1 1 calc R U . . .
H38B H 0.521517 0.428717 0.565738 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6499(3) 0.36421(12) 0.55210(17) 0.0389(6) Uani 1 1 d . . . . .
H39A H 0.693723 0.333130 0.588922 0.047 Uiso 1 1 calc R U . . .
H39B H 0.715568 0.391291 0.539681 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5782(2) 0.33863(10) 0.46730(15) 0.0286(5) Uani 1 1 d . . . . .
H40A H 0.539965 0.370077 0.428841 0.034 Uiso 1 1 calc R U . . .
H40B H 0.639356 0.318024 0.438241 0.034 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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 72.12(7) . . ?
C1 Sn1 P1 93.82(5) . . ?
N1 Sn1 P1 98.08(4) . . ?
C15 B1 C35 114.90(18) . . ?
C15 B1 C29 111.25(17) . . ?
C35 B1 C29 113.41(17) . . ?
C15 B1 P1 95.73(13) . . ?
C35 B1 P1 113.24(14) . . ?
C29 B1 P1 106.76(14) . . ?
C13 P1 C23 110.71(10) . . ?
C13 P1 B1 94.78(9) . . ?
C23 P1 B1 111.06(9) . . ?
C13 P1 Sn1 109.18(7) . . ?
C23 P1 Sn1 101.54(6) . . ?
B1 P1 Sn1 129.12(7) . . ?
C9 N1 C7 109.30(19) . . ?
C9 N1 C8 109.70(19) . . ?
C7 N1 C8 109.74(18) . . ?
C9 N1 Sn1 118.82(14) . . ?
C7 N1 Sn1 107.18(13) . . ?
C8 N1 Sn1 101.70(13) . . ?
C2 C1 C6 117.88(19) . . ?
C2 C1 Sn1 120.58(15) . . ?
C6 C1 Sn1 121.48(15) . . ?
C10 N2 C12 110.13(18) . . ?
C10 N2 C11 111.02(17) . . ?
C12 N2 C11 108.96(18) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 119.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C10 119.9(2) . . ?
C1 C6 C10 119.24(18) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C7 C2 111.81(18) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C10 C6 112.52(17) . . ?
N2 C10 H10A 109.1 . . ?
C6 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C6 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C22 C13 C14 120.10(19) . . ?
C22 C13 P1 129.95(17) . . ?
C14 C13 P1 109.50(15) . . ?
C19 C14 C15 122.10(19) . . ?
C19 C14 C13 119.56(19) . . ?
C15 C14 C13 118.34(19) . . ?
C16 C15 C14 116.61(19) . . ?
C16 C15 B1 125.20(19) . . ?
C14 C15 B1 118.06(18) . . ?
C15 C16 C17 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C20 C19 C18 123.6(2) . . ?
C20 C19 C14 118.4(2) . . ?
C18 C19 C14 118.0(2) . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C13 C22 C21 119.9(2) . . ?
C13 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 118.0(2) . . ?
C28 C23 P1 125.15(16) . . ?
C24 C23 P1 116.79(16) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 107.61(16) . . ?
C30 C29 B1 115.34(17) . . ?
C34 C29 B1 112.45(16) . . ?
C30 C29 H29 107.0 . . ?
C34 C29 H29 107.0 . . ?
B1 C29 H29 107.0 . . ?
C31 C30 C29 112.39(18) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 111.60(19) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.63(18) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.17(18) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 112.10(17) . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C29 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C40 C35 C36 108.49(18) . . ?
C40 C35 B1 115.50(18) . . ?
C36 C35 B1 114.21(17) . . ?
C40 C35 H35 105.9 . . ?
C36 C35 H35 105.9 . . ?
B1 C35 H35 105.9 . . ?
C37 C36 C35 113.59(18) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 111.06(19) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 110.4(2) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 111.3(2) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C35 C40 C39 112.20(19) . . ?
C35 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
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 2.201(2) . ?
Sn1 N1 2.5607(18) . ?
Sn1 P1 2.7214(5) . ?
B1 C15 1.623(3) . ?
B1 C35 1.634(3) . ?
B1 C29 1.649(3) . ?
B1 P1 2.083(2) . ?
P1 C13 1.819(2) . ?
P1 C23 1.823(2) . ?
N1 C9 1.464(3) . ?
N1 C7 1.473(3) . ?
N1 C8 1.475(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.401(3) . ?
N2 C10 1.462(3) . ?
N2 C12 1.465(3) . ?
N2 C11 1.473(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.396(3) . ?
C6 C10 1.505(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C22 1.377(3) . ?
C13 C14 1.430(3) . ?
C14 C19 1.424(3) . ?
C14 C15 1.428(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C18 C17 1.364(3) . ?
C18 C19 1.418(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.417(3) . ?
C20 C21 1.365(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.417(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.535(3) . ?
C29 C34 1.542(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.524(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.529(3) . ?
C35 C36 1.534(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.534(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
