#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:14:20 +0200 (lun 06 de sep de 2021) $
#$Revision: 268771 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707237.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_7707237
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'McManus, Caitilín'
'Tirfoin, Rémi'
'Aldridge, Simon'
_publ_section_title
;
 Reactions of a diborylstannylene with CO₂ and N₂O:
 diboration of carbon dioxide by a main group bis(boryl) complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9059
_journal_page_last               9067
_journal_paper_doi               10.1039/d1dt01216a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C61 H82 B2 N6 O4 Sn, 0.5(C6 H14)'
_chemical_formula_sum            'C64 H89 B2 N6 O4 Sn'
_chemical_formula_weight         1146.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.95610(10)
_cell_length_b                   22.1784(3)
_cell_length_c                   29.1176(3)
_cell_measurement_reflns_used    13371
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.4440
_cell_measurement_theta_min      2.5090
_cell_volume                     6368.65(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.702
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13211
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+1.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11243
_reflns_number_total             13211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01216a2.cif
_cod_data_source_block           4DMAP
_cod_depositor_comments
'Adding full bibliography for 7707232--7707239.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707237
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.788
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.52098(2) 0.70268(2) 0.28581(2) 0.02718(6) Uani 1 1 d . . . . .
O1 O 0.4783(2) 0.70644(9) 0.19177(6) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.66992(19) 0.70391(8) 0.23975(6) 0.0336(4) Uani 1 1 d . . . . .
O3 O 0.6745(2) 0.73894(8) 0.33720(6) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.7146(2) 0.64082(9) 0.34027(7) 0.0431(5) Uani 1 1 d . . . . .
N1 N 0.6793(2) 0.75728(10) 0.12277(7) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.7620(2) 0.66258(9) 0.13618(7) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.8971(2) 0.65862(9) 0.43488(7) 0.0293(4) Uani 1 1 d . . . . .
N4 N 0.8758(3) 0.75947(9) 0.42459(8) 0.0356(5) Uani 1 1 d . . . . .
N5 N 0.4786(2) 0.80255(9) 0.26967(7) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.3811(3) 0.97688(10) 0.22070(8) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.6040(3) 0.70570(10) 0.19810(8) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.7507(3) 0.73999(12) 0.08662(9) 0.0363(6) Uani 1 1 d . . . . .
H2 H 0.762788 0.764240 0.060607 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7994(3) 0.68403(13) 0.09438(9) 0.0370(6) Uani 1 1 d . . . . .
H3 H 0.850905 0.662345 0.074727 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6232(3) 0.81627(11) 0.12588(8) 0.0304(5) Uani 1 1 d . . . . .
C5 C 0.7018(3) 0.86056(12) 0.15184(9) 0.0340(5) Uani 1 1 d . . . . .
C6 C 0.6483(4) 0.91843(13) 0.15185(10) 0.0438(7) Uani 1 1 d . . . . .
H6 H 0.699832 0.949436 0.168482 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5223(4) 0.93187(14) 0.12832(11) 0.0492(8) Uani 1 1 d . . . . .
H7 H 0.489291 0.972062 0.128113 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4446(3) 0.88769(16) 0.10527(11) 0.0481(7) Uani 1 1 d . . . . .
H8 H 0.356455 0.897348 0.090232 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4924(3) 0.82836(14) 0.10336(9) 0.0384(6) Uani 1 1 d . . . . .
C10 C 0.4045(3) 0.77977(17) 0.07804(11) 0.0495(7) Uani 1 1 d . . . . .
H10 H 0.452449 0.740362 0.084093 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2670(4) 0.7749(2) 0.09584(15) 0.0693(11) Uani 1 1 d . . . . .
H11A H 0.281415 0.768649 0.129469 0.104 Uiso 1 1 calc R U . . .
H11B H 0.216180 0.740814 0.080768 0.104 Uiso 1 1 calc R U . . .
H11C H 0.215626 0.812218 0.088661 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3858(5) 0.7908(2) 0.02580(14) 0.0814(15) Uani 1 1 d . . . . .
H12A H 0.333845 0.827990 0.018720 0.122 Uiso 1 1 calc R U . . .
H12B H 0.336848 0.756823 0.009847 0.122 Uiso 1 1 calc R U . . .
H12C H 0.474832 0.794775 0.015311 0.122 Uiso 1 1 calc R U . . .
C13 C 0.8395(3) 0.84551(13) 0.17863(10) 0.0440(7) Uani 1 1 d . . . . .
H13 H 0.832650 0.804201 0.191889 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8822(4) 0.8884(2) 0.21938(13) 0.0673(11) Uani 1 1 d . . . . .
H14A H 0.898328 0.928704 0.207463 0.101 Uiso 1 1 calc R U . . .
H14B H 0.965556 0.873421 0.237621 0.101 Uiso 1 1 calc R U . . .
H14C H 0.810000 0.890467 0.239062 0.101 Uiso 1 1 calc R U . . .
C15 C 0.9519(4) 0.84365(18) 0.14785(13) 0.0581(8) Uani 1 1 d . . . . .
H15A H 0.923864 0.817834 0.120925 0.087 Uiso 1 1 calc R U . . .
H15B H 1.034846 0.827396 0.165563 0.087 Uiso 1 1 calc R U . . .
H15C H 0.969273 0.884531 0.137315 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7969(3) 0.60423(11) 0.15500(9) 0.0320(5) Uani 1 1 d . . . . .
C17 C 0.7037(3) 0.55739(12) 0.14616(9) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.7327(3) 0.50288(13) 0.16987(11) 0.0444(7) Uani 1 1 d . . . . .
H18 H 0.669679 0.470540 0.165430 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8524(4) 0.49587(15) 0.19966(11) 0.0510(8) Uani 1 1 d . . . . .
H19 H 0.869160 0.459426 0.216620 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9470(4) 0.54113(17) 0.20489(12) 0.0533(8) Uani 1 1 d . . . . .
H20 H 1.030656 0.534750 0.224235 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9229(3) 0.59631(15) 0.18239(11) 0.0439(6) Uani 1 1 d . . . . .
C22 C 1.019(2) 0.6391(13) 0.1875(13) 0.064(2) Uani 0.28(3) 1 d D U P A 1
H22 H 0.976888 0.663623 0.160367 0.077 Uiso 0.28(3) 1 calc R U P A 1
C22A C 1.0321(9) 0.6489(4) 0.1864(4) 0.0585(14) Uani 0.72(3) 1 d D U P A 2
H22A H 1.014744 0.676611 0.159088 0.070 Uiso 0.72(3) 1 calc R U P A 2
C23 C 1.155(2) 0.6312(11) 0.1696(11) 0.071(3) Uani 0.28(3) 1 d D U P A 1
H23A H 1.212176 0.666343 0.178310 0.107 Uiso 0.28(3) 1 calc R U P A 1
H23B H 1.139768 0.627276 0.135749 0.107 Uiso 0.28(3) 1 calc R U P A 1
H23C H 1.199577 0.594771 0.183247 0.107 Uiso 0.28(3) 1 calc R U P A 1
C23A C 1.1746(8) 0.6217(5) 0.1897(5) 0.076(2) Uani 0.72(3) 1 d D U P A 2
H23D H 1.240721 0.653869 0.187376 0.113 Uiso 0.72(3) 1 calc R U P A 2
H23E H 1.177565 0.592808 0.164411 0.113 Uiso 0.72(3) 1 calc R U P A 2
H23F H 1.196486 0.600953 0.219532 0.113 Uiso 0.72(3) 1 calc R U P A 2
C24 C 1.026(3) 0.6910(12) 0.2219(10) 0.062(3) Uani 0.28(3) 1 d D U P A 1
H24A H 0.934144 0.706282 0.223559 0.093 Uiso 0.28(3) 1 calc R U P A 1
H24B H 1.081731 0.723472 0.211759 0.093 Uiso 0.28(3) 1 calc R U P A 1
H24C H 1.065995 0.676803 0.252599 0.093 Uiso 0.28(3) 1 calc R U P A 1
C24A C 1.0163(13) 0.6824(6) 0.2309(4) 0.077(3) Uani 0.72(3) 1 d D U P A 2
H24D H 1.034359 0.654753 0.257290 0.116 Uiso 0.72(3) 1 calc R U P A 2
H24E H 0.923574 0.697983 0.229101 0.116 Uiso 0.72(3) 1 calc R U P A 2
H24F H 1.080629 0.716039 0.235046 0.116 Uiso 0.72(3) 1 calc R U P A 2
C25 C 0.5767(3) 0.56340(13) 0.11147(10) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.578613 0.604080 0.096762 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4476(3) 0.55963(17) 0.13421(12) 0.0522(8) Uani 1 1 d . . . . .
H26A H 0.442662 0.520050 0.148842 0.078 Uiso 1 1 calc R U . . .
H26B H 0.368413 0.565176 0.110617 0.078 Uiso 1 1 calc R U . . .
H26C H 0.448958 0.591255 0.157778 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5759(4) 0.51614(16) 0.07298(12) 0.0554(8) Uani 1 1 d . . . . .
H27A H 0.658787 0.520012 0.058547 0.083 Uiso 1 1 calc R U . . .
H27B H 0.496663 0.522512 0.049535 0.083 Uiso 1 1 calc R U . . .
H27C H 0.571714 0.475695 0.086267 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7364(3) 0.69191(11) 0.35691(8) 0.0293(5) Uani 1 1 d . . . . .
C29 C 0.9699(3) 0.68799(13) 0.47293(10) 0.0415(7) Uani 1 1 d . . . . .
H29 H 1.019996 0.668690 0.498952 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9575(3) 0.74791(13) 0.46678(10) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.997894 0.777698 0.487716 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8984(3) 0.59387(10) 0.43249(8) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.9938(3) 0.56558(11) 0.40848(9) 0.0323(5) Uani 1 1 d . . . . .
C33 C 1.0003(3) 0.50288(12) 0.40983(10) 0.0372(6) Uani 1 1 d . . . . .
H33 H 1.064364 0.482455 0.394093 0.045 Uiso 1 1 calc R U . . .
C34 C 0.9142(3) 0.46982(12) 0.43390(10) 0.0394(6) Uani 1 1 d . . . . .
H34 H 0.921010 0.427108 0.434967 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8184(3) 0.49871(12) 0.45638(9) 0.0374(6) Uani 1 1 d . . . . .
H35 H 0.759158 0.475639 0.472405 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8082(3) 0.56149(12) 0.45562(8) 0.0321(5) Uani 1 1 d . . . . .
C37 C 0.6993(3) 0.59274(13) 0.47859(9) 0.0385(6) Uani 1 1 d D U . . .
H37 H 0.724254 0.636440 0.479811 0.046 Uiso 1 1 calc R U . B 1
C38 C 0.6916(17) 0.5747(9) 0.5281(3) 0.057(3) Uani 0.48(3) 1 d D U P C 1
H38A H 0.622002 0.598796 0.540310 0.086 Uiso 0.48(3) 1 calc R U P C 1
H38B H 0.779616 0.581661 0.546889 0.086 Uiso 0.48(3) 1 calc R U P C 1
H38C H 0.668127 0.531841 0.529214 0.086 Uiso 0.48(3) 1 calc R U P C 1
C38A C 0.7303(13) 0.5852(7) 0.5309(2) 0.048(2) Uani 0.52(3) 1 d D U P C 2
H38D H 0.729362 0.542208 0.538777 0.072 Uiso 0.52(3) 1 calc R U P C 2
H38E H 0.661458 0.606338 0.545874 0.072 Uiso 0.52(3) 1 calc R U P C 2
H38F H 0.819890 0.602074 0.541871 0.072 Uiso 0.52(3) 1 calc R U P C 2
C39 C 0.5637(9) 0.5892(8) 0.4482(4) 0.061(3) Uani 0.48(3) 1 d D U P C 1
H39A H 0.534588 0.547037 0.444966 0.091 Uiso 0.48(3) 1 calc R U P C 1
H39B H 0.572071 0.605836 0.417506 0.091 Uiso 0.48(3) 1 calc R U P C 1
H39C H 0.496396 0.612514 0.462308 0.091 Uiso 0.48(3) 1 calc R U P C 1
C39A C 0.5595(7) 0.5660(7) 0.4611(5) 0.060(2) Uani 0.52(3) 1 d D U P C 2
H39D H 0.539348 0.571812 0.427460 0.090 Uiso 0.52(3) 1 calc R U P C 2
H39E H 0.490309 0.586185 0.476394 0.090 Uiso 0.52(3) 1 calc R U P C 2
H39F H 0.559730 0.522746 0.468120 0.090 Uiso 0.52(3) 1 calc R U P C 2
C40 C 1.0893(3) 0.60111(13) 0.38236(10) 0.0410(6) Uani 1 1 d D U . . .
H40 H 1.063304 0.644661 0.382400 0.049 Uiso 1 1 calc R U . D 1
C41 C 1.2361(6) 0.5945(5) 0.4064(3) 0.065(2) Uani 0.569(12) 1 d D U P E 1
H41A H 1.241784 0.607789 0.438673 0.098 Uiso 0.569(12) 1 calc R U P E 1
H41B H 1.296283 0.619279 0.390207 0.098 Uiso 0.569(12) 1 calc R U P E 1
H41C H 1.263814 0.552131 0.405533 0.098 Uiso 0.569(12) 1 calc R U P E 1
C41A C 1.2057(9) 0.6285(6) 0.4154(3) 0.065(2) Uani 0.431(12) 1 d D U P E 2
H41D H 1.169108 0.650353 0.440185 0.098 Uiso 0.431(12) 1 calc R U P E 2
H41E H 1.266092 0.596361 0.428907 0.098 Uiso 0.431(12) 1 calc R U P E 2
H41F H 1.256736 0.656513 0.398276 0.098 Uiso 0.431(12) 1 calc R U P E 2
C42 C 1.0819(9) 0.5798(4) 0.33205(19) 0.0571(18) Uani 0.569(12) 1 d D U P E 1
H42A H 1.114404 0.538083 0.331541 0.086 Uiso 0.569(12) 1 calc R U P E 1
H42B H 1.138800 0.605757 0.315497 0.086 Uiso 0.569(12) 1 calc R U P E 1
H42C H 0.987825 0.581769 0.316909 0.086 Uiso 0.569(12) 1 calc R U P E 1
C42A C 1.1428(14) 0.5670(5) 0.3436(4) 0.068(3) Uani 0.431(12) 1 d D U P E 2
H42D H 1.211970 0.538121 0.356802 0.102 Uiso 0.431(12) 1 calc R U P E 2
H42E H 1.182991 0.595542 0.323638 0.102 Uiso 0.431(12) 1 calc R U P E 2
H42F H 1.068175 0.545370 0.325189 0.102 Uiso 0.431(12) 1 calc R U P E 2
C43 C 0.8565(3) 0.81993(12) 0.40712(10) 0.0394(6) Uani 1 1 d . . . . .
C44 C 0.7505(3) 0.85437(13) 0.41982(10) 0.0434(7) Uani 1 1 d . . . . .
C45 C 0.7343(4) 0.91272(14) 0.40118(12) 0.0514(8) Uani 1 1 d . . . . .
H45 H 0.662191 0.937200 0.408743 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8198(4) 0.93525(14) 0.37239(14) 0.0581(9) Uani 1 1 d . . . . .
H46 H 0.805921 0.974722 0.359979 0.070 Uiso 1 1 calc R U . . .
C47 C 0.9253(4) 0.90105(15) 0.36143(15) 0.0600(9) Uani 1 1 d . . . . .
H47 H 0.985075 0.917376 0.341871 0.072 Uiso 1 1 calc R U . . .
C48 C 0.9466(3) 0.84226(14) 0.37863(13) 0.0490(7) Uani 1 1 d . . . . .
C49 C 1.0649(4) 0.80473(17) 0.36643(17) 0.0659(11) Uani 1 1 d . . . . .
H49 H 1.085837 0.773738 0.391334 0.079 Uiso 1 1 calc R U . . .
C50 C 1.1935(5) 0.8419(3) 0.3651(3) 0.147(3) Uani 1 1 d . . . . .
H50A H 1.269110 0.814989 0.361163 0.220 Uiso 1 1 calc R U . . .
H50B H 1.214669 0.864335 0.394217 0.220 Uiso 1 1 calc R U . . .
H50C H 1.179261 0.870327 0.339114 0.220 Uiso 1 1 calc R U . . .
C51 C 1.0305(6) 0.7722(3) 0.32217(19) 0.0936(16) Uani 1 1 d . . . . .
H51A H 1.002393 0.801159 0.297290 0.140 Uiso 1 1 calc R U . . .
H51B H 0.956262 0.743922 0.324723 0.140 Uiso 1 1 calc R U . . .
H51C H 1.110141 0.749864 0.315091 0.140 Uiso 1 1 calc R U . . .
C52 C 0.6534(4) 0.82945(16) 0.45069(12) 0.0561(9) Uani 1 1 d . . . . .
H52 H 0.695932 0.792990 0.466867 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6225(6) 0.8744(2) 0.48739(12) 0.0811(15) Uani 1 1 d . . . . .
H53A H 0.707663 0.890586 0.503644 0.122 Uiso 1 1 calc R U . . .
H53B H 0.572414 0.854163 0.509655 0.122 Uiso 1 1 calc R U . . .
H53C H 0.567645 0.907527 0.472472 0.122 Uiso 1 1 calc R U . . .
C54 C 0.5221(5) 0.8104(3) 0.42202(18) 0.0919(17) Uani 1 1 d . . . . .
H54A H 0.483510 0.844589 0.403370 0.138 Uiso 1 1 calc R U . . .
H54B H 0.457931 0.797088 0.442624 0.138 Uiso 1 1 calc R U . . .
H54C H 0.539728 0.777161 0.401486 0.138 Uiso 1 1 calc R U . . .
C55 C 0.5561(3) 0.85008(12) 0.28445(9) 0.0331(5) Uani 1 1 d . . . . .
H55 H 0.635272 0.843036 0.305941 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5275(3) 0.90833(12) 0.27033(9) 0.0357(6) Uani 1 1 d . . . . .
H56 H 0.585269 0.940240 0.282567 0.043 Uiso 1 1 calc R U . . .
C57 C 0.4123(3) 0.92093(11) 0.23761(8) 0.0323(5) Uani 1 1 d . . . . .
C58 C 0.3292(3) 0.87097(12) 0.22346(9) 0.0357(5) Uani 1 1 d . . . . .
H58 H 0.247975 0.876468 0.202605 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3654(3) 0.81452(12) 0.23973(10) 0.0342(5) Uani 1 1 d . . . . .
H59 H 0.307613 0.781771 0.229366 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4692(4) 1.02791(14) 0.23365(12) 0.0569(9) Uani 1 1 d . . . . .
H60A H 0.467478 1.037572 0.266408 0.085 Uiso 1 1 calc R U . . .
H60B H 0.437548 1.062821 0.214525 0.085 Uiso 1 1 calc R U . . .
H60C H 0.561992 1.017845 0.228769 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2582(3) 0.98765(14) 0.18790(11) 0.0469(7) Uani 1 1 d . . . . .
H61A H 0.258830 0.961646 0.160721 0.070 Uiso 1 1 calc R U . . .
H61B H 0.255373 1.029985 0.178160 0.070 Uiso 1 1 calc R U . . .
H61C H 0.178216 0.978543 0.202869 0.070 Uiso 1 1 calc R U . . .
C64 C 0.9298(16) 1.0155(6) 0.5129(6) 0.130(4) Uiso 0.5 1 d D U P F -1
H64A H 0.845368 0.991966 0.504884 0.156 Uiso 0.5 1 calc R U P F -1
H64B H 0.940648 1.023521 0.546622 0.156 Uiso 0.5 1 calc R U P F -1
C66 C 1.0723(17) 0.9251(7) 0.5365(5) 0.147(4) Uiso 0.5 1 d D U P F -1
H66A H 0.988320 0.901071 0.536035 0.177 Uiso 0.5 1 calc R U P F -1
H66B H 1.098533 0.940614 0.568355 0.177 Uiso 0.5 1 calc R U P F -1
C62 C 0.7887(15) 1.1081(7) 0.4993(6) 0.130(5) Uiso 0.5 1 d D U P F -1
H62A H 0.710167 1.081049 0.495077 0.195 Uiso 0.5 1 calc R U P F -1
H62B H 0.771123 1.142871 0.478517 0.195 Uiso 0.5 1 calc R U P F -1
H62C H 0.804526 1.122079 0.531484 0.195 Uiso 0.5 1 calc R U P F -1
B1 B 0.6841(3) 0.70807(12) 0.15444(9) 0.0279(5) Uani 1 1 d . . . . .
B2 B 0.8351(3) 0.70322(12) 0.40377(9) 0.0284(5) Uani 1 1 d . . . . .
C63 C 0.9138(15) 1.0744(6) 0.4879(6) 0.140(4) Uiso 0.5 1 d D U P F -1
H63A H 0.905183 1.067201 0.454058 0.168 Uiso 0.5 1 calc R U P F -1
H63B H 0.995492 1.099432 0.496890 0.168 Uiso 0.5 1 calc R U P F -1
C65 C 1.0472(16) 0.9778(6) 0.5025(5) 0.116(3) Uiso 0.5 1 d D U P F -1
H65A H 1.129711 1.003155 0.504582 0.139 Uiso 0.5 1 calc R U P F -1
H65B H 1.028169 0.962020 0.470428 0.139 Uiso 0.5 1 calc R U P F -1
C67 C 1.1863(16) 0.8853(7) 0.5224(6) 0.137(5) Uiso 0.5 1 d D U P F -1
H67A H 1.177100 0.882620 0.488530 0.205 Uiso 0.5 1 calc R U P F -1
H67B H 1.179991 0.844843 0.535482 0.205 Uiso 0.5 1 calc R U P F -1
H67C H 1.274382 0.903063 0.534236 0.205 Uiso 0.5 1 calc R U P F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
O2 Sn1 O3 86.76(7) . . ?
O2 Sn1 N5 89.03(7) . . ?
O3 Sn1 N5 82.77(7) . . ?
C1 O2 Sn1 106.38(16) . . ?
C28 O3 Sn1 104.83(15) . . ?
C2 N1 B1 107.5(2) . . ?
C2 N1 C4 122.7(2) . . ?
B1 N1 C4 129.6(2) . . ?
C3 N2 B1 107.9(2) . . ?
C3 N2 C16 124.0(2) . . ?
B1 N2 C16 128.0(2) . . ?
C29 N3 B2 108.2(2) . . ?
C29 N3 C31 119.8(2) . . ?
B2 N3 C31 132.0(2) . . ?
C30 N4 B2 108.1(2) . . ?
C30 N4 C43 120.9(2) . . ?
B2 N4 C43 130.7(2) . . ?
C55 N5 C59 116.3(2) . . ?
C55 N5 Sn1 127.73(18) . . ?
C59 N5 Sn1 115.82(17) . . ?
C57 N6 C60 121.3(3) . . ?
C57 N6 C61 121.0(3) . . ?
C60 N6 C61 117.6(2) . . ?
O1 C1 O2 120.7(2) . . ?
O1 C1 B1 119.2(2) . . ?
O2 C1 B1 120.2(2) . . ?
C3 C2 N1 109.6(2) . . ?
C2 C3 N2 109.1(2) . . ?
C9 C4 C5 122.0(3) . . ?
C9 C4 N1 119.5(2) . . ?
C5 C4 N1 118.6(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C13 121.5(3) . . ?
C4 C5 C13 121.2(2) . . ?
C7 C6 C5 121.5(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 121.3(3) . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C10 122.0(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C12 110.7(3) . . ?
C9 C10 C11 111.6(3) . . ?
C12 C10 C11 110.9(3) . . ?
C5 C13 C15 112.8(3) . . ?
C5 C13 C14 113.3(3) . . ?
C15 C13 C14 108.8(3) . . ?
C17 C16 C21 122.2(3) . . ?
C17 C16 N2 118.9(2) . . ?
C21 C16 N2 118.9(3) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C25 122.2(2) . . ?
C18 C17 C25 120.1(3) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 120.5(3) . . ?
C19 C20 C21 121.3(3) . . ?
C22 C21 C20 119.8(17) . . ?
C22 C21 C16 122.8(17) . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C22A 122.6(5) . . ?
C16 C21 C22A 120.0(5) . . ?
C21 C22 C24 125(2) . . ?
C21 C22 C23 122.1(17) . . ?
C24 C22 C23 110.4(8) . . ?
C24A C22A C23A 110.0(7) . . ?
C24A C22A C21 105.7(10) . . ?
C23A C22A C21 109.5(7) . . ?
C17 C25 C26 112.4(3) . . ?
C17 C25 C27 110.4(3) . . ?
C26 C25 C27 111.1(3) . . ?
O4 C28 O3 120.8(2) . . ?
O4 C28 B2 122.3(2) . . ?
O3 C28 B2 116.8(2) . . ?
C30 C29 N3 109.1(2) . . ?
C29 C30 N4 109.2(2) . . ?
C36 C31 C32 122.4(2) . . ?
C36 C31 N3 118.7(2) . . ?
C32 C31 N3 118.8(2) . . ?
C33 C32 C31 117.7(2) . . ?
C33 C32 C40 120.2(2) . . ?
C31 C32 C40 122.1(2) . . ?
C34 C33 C32 120.8(3) . . ?
C35 C34 C33 120.5(2) . . ?
C34 C35 C36 120.4(3) . . ?
C31 C36 C35 118.2(2) . . ?
C31 C36 C37 121.6(2) . . ?
C35 C36 C37 120.2(3) . . ?
C38 C37 C39 112.8(5) . . ?
C38 C37 C36 115.7(7) . . ?
C39 C37 C36 110.7(5) . . ?
C36 C37 C38A 109.4(5) . . ?
C36 C37 C39A 110.3(4) . . ?
C38A C37 C39A 109.9(5) . . ?
C42A C40 C32 115.0(5) . . ?
C42A C40 C41A 110.7(5) . . ?
C32 C40 C41A 111.4(4) . . ?
C32 C40 C42 111.6(4) . . ?
C32 C40 C41 110.1(3) . . ?
C42 C40 C41 108.8(4) . . ?
C44 C43 C48 122.4(3) . . ?
C44 C43 N4 119.1(3) . . ?
C48 C43 N4 118.4(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 C52 121.8(3) . . ?
C45 C44 C52 121.2(3) . . ?
C46 C45 C44 121.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C48 121.0(4) . . ?
C43 C48 C47 117.7(3) . . ?
C43 C48 C49 121.7(3) . . ?
C47 C48 C49 120.6(3) . . ?
C51 C49 C48 112.1(4) . . ?
C51 C49 C50 109.7(5) . . ?
C48 C49 C50 112.8(4) . . ?
C44 C52 C54 110.4(3) . . ?
C44 C52 C53 112.6(3) . . ?
C54 C52 C53 109.1(4) . . ?
N5 C55 C56 123.8(2) . . ?
C55 C56 C57 120.2(2) . . ?
N6 C57 C58 121.2(3) . . ?
N6 C57 C56 123.3(3) . . ?
C58 C57 C56 115.5(2) . . ?
C59 C58 C57 120.1(2) . . ?
N5 C59 C58 124.0(3) . . ?
C63 C64 C65 115.0(7) . . ?
C65 C66 C67 109.0(7) . . ?
N2 B1 N1 105.9(2) . . ?
N2 B1 C1 129.4(2) . . ?
N1 B1 C1 124.5(2) . . ?
N4 B2 N3 105.4(2) . . ?
N4 B2 C28 127.7(2) . . ?
N3 B2 C28 126.9(2) . . ?
C64 C63 C62 111.0(7) . . ?
C64 C65 C66 110.9(7) . . ?
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 O2 2.1317(19) . ?
Sn1 O3 2.1433(18) . ?
Sn1 N5 2.291(2) . ?
O1 C1 1.240(3) . ?
O2 C1 1.298(3) . ?
O3 C28 1.304(3) . ?
O4 C28 1.240(3) . ?
N1 C2 1.402(3) . ?
N1 B1 1.425(3) . ?
N1 C4 1.431(3) . ?
N2 C3 1.404(3) . ?
N2 B1 1.419(3) . ?
N2 C16 1.429(3) . ?
N3 C29 1.399(3) . ?
N3 B2 1.424(3) . ?
N3 C31 1.438(3) . ?
N4 C30 1.401(3) . ?
N4 B2 1.421(3) . ?
N4 C43 1.438(3) . ?
N5 C55 1.342(3) . ?
N5 C59 1.353(3) . ?
N6 C57 1.355(3) . ?
N6 C60 1.450(4) . ?
N6 C61 1.465(4) . ?
C1 B1 1.592(4) . ?
C2 C3 1.340(4) . ?
C4 C9 1.401(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.390(4) . ?
C5 C13 1.518(4) . ?
C6 C7 1.377(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.403(4) . ?
C9 C10 1.515(4) . ?
C10 C12 1.526(5) . ?
C10 C11 1.532(5) . ?
C13 C15 1.528(5) . ?
C13 C14 1.535(5) . ?
C16 C17 1.393(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.402(4) . ?
C17 C25 1.512(4) . ?
C18 C19 1.383(5) . ?
C19 C20 1.370(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.34(2) . ?
C21 C22A 1.589(9) . ?
C22 C24 1.522(8) . ?
C22 C23 1.527(8) . ?
C22A C24A 1.521(7) . ?
C22A C23A 1.532(7) . ?
C25 C26 1.526(4) . ?
C25 C27 1.534(4) . ?
C28 B2 1.588(4) . ?
C29 C30 1.344(4) . ?
C31 C36 1.393(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.392(4) . ?
C32 C40 1.517(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.518(4) . ?
C37 C38 1.508(6) . ?
C37 C39 1.512(6) . ?
C37 C38A 1.522(6) . ?
C37 C39A 1.534(6) . ?
C40 C42A 1.515(6) . ?
C40 C41A 1.528(6) . ?
C40 C42 1.532(5) . ?
C40 C41 1.539(5) . ?
C43 C44 1.393(4) . ?
C43 C48 1.394(5) . ?
C44 C45 1.404(4) . ?
C44 C52 1.512(5) . ?
C45 C46 1.369(5) . ?
C46 C47 1.368(5) . ?
C47 C48 1.402(4) . ?
C48 C49 1.524(5) . ?
C49 C51 1.476(7) . ?
C49 C50 1.528(7) . ?
C52 C54 1.512(6) . ?
C52 C53 1.524(5) . ?
C55 C56 1.374(4) . ?
C56 C57 1.415(4) . ?
C57 C58 1.410(4) . ?
C58 C59 1.369(4) . ?
C64 C63 1.492(7) . ?
C64 C65 1.502(7) . ?
C66 C65 1.531(7) . ?
C66 C67 1.537(7) . ?
C62 C63 1.528(7) . ?
