#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:24:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700748.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_7700748
loop_
_publ_author_name
'Leverett, Anthony R.'
'Diachenko, Vera'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Kinetic stabilization of low-oxidation state and terminal hydrido main
 group metal complexes by a sterically demanding
 N,N'-bis(2,6-terphenyl)triazenide.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13197
_journal_page_last               13204
_journal_paper_doi               10.1039/c9dt02562f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H50 Cl N3 Sn, C2 H5 O0.5'
_chemical_formula_sum            'C50 H55 Cl N3 O0.5 Sn'
_chemical_formula_weight         860.11
_chemical_name_common            '[SnCl(N3Dmp2)]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-11 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.146(8)
_cell_angle_beta                 102.449(9)
_cell_angle_gamma                108.763(8)
_cell_formula_units_Z            2
_cell_length_a                   10.471(3)
_cell_length_b                   11.287(3)
_cell_length_c                   20.411(6)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.623
_cell_measurement_theta_min      2.442
_cell_volume                     2204.1(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28929
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.753
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0991 before and 0.0816 after correction. The Ratio of minimum to maximum transmission is 0.9172. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method
'Grown from solw cool of diethyl ether solution to -20C'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0451
_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)+(0.0387P)²+2.6188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6613
_reflns_number_total             8392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02562f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700747--7700761.cif.'
_cod_original_formula_sum        'C50 H55 Cl N3 O0.50 Sn'
_cod_database_code               7700748
_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_max   0.987
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C49-C50 \\sim C50-C49B
 with sigma of 0.01
 C49-O1 \\sim O1-C49B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C49 \\sim C49B \\sim C50 \\sim O1: within 1.7A with sigma of 0.03 and sigma for
terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 O1, C49B, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C49B(0.5) H49C(0.5) H49D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49B(H49C,H49D)
6.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C4(H4), C3(H3), C28(H28), C5(H5), C18(H18), C33(H33),
 C35(H35), C44(H44), C20(H20), C42(H42), C9(H9), C11(H11)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C15(H15A,
 H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C),
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C50(H50D,H50E,H50F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.65195(3) 0.90339(3) 0.36932(2) 0.03295(10) Uani 1 1 d . . . . .
Cl1 Cl 0.83643(10) 1.04150(10) 0.32823(6) 0.0500(3) Uani 1 1 d . . . . .
N2 N 0.4834(3) 0.7702(2) 0.24191(14) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.4657(3) 0.8630(2) 0.27696(14) 0.0213(6) Uani 1 1 d . . . . .
N3 N 0.5993(3) 0.7599(3) 0.27533(14) 0.0218(6) Uani 1 1 d . . . . .
C6 C 0.2090(3) 0.7975(3) 0.22684(17) 0.0215(7) Uani 1 1 d . . . . .
C29 C 0.8302(3) 0.5767(3) 0.27798(19) 0.0272(8) Uani 1 1 d . . . . .
H29 H 0.894263 0.555419 0.311381 0.033 Uiso 1 1 calc R . . . .
C1 C 0.3402(3) 0.8886(3) 0.25836(16) 0.0193(7) Uani 1 1 d . . . . .
C30 C 0.7533(3) 0.6452(3) 0.29843(18) 0.0235(7) Uani 1 1 d . . . . .
C25 C 0.6622(3) 0.6809(3) 0.24856(18) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.3528(3) 1.0136(3) 0.27955(17) 0.0220(7) Uani 1 1 d . . . . .
C27 C 0.7245(4) 0.5723(3) 0.1624(2) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.714403 0.545632 0.115793 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6466(3) 0.6438(3) 0.17961(18) 0.0243(8) Uani 1 1 d . . . . .
C40 C 0.7630(3) 0.6755(3) 0.37178(18) 0.0233(7) Uani 1 1 d . . . . .
C21 C 0.1900(3) 0.5876(3) 0.26527(19) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.1787(3) 0.6576(3) 0.21197(18) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.1075(3) 0.9631(3) 0.23058(19) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.028622 0.988910 0.219251 0.035 Uiso 1 1 calc R . . . .
C31 C 0.5544(3) 0.6761(3) 0.12208(18) 0.0262(8) Uani 1 1 d . . . . .
C17 C 0.1243(3) 0.5950(3) 0.14497(19) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.8835(3) 0.7647(3) 0.41643(19) 0.0268(8) Uani 1 1 d . . . . .
C3 C 0.2361(3) 1.0497(3) 0.26437(18) 0.0278(8) Uani 1 1 d . . . . .
H3 H 0.245067 1.135096 0.277434 0.033 Uiso 1 1 calc R . . . .
C28 C 0.8159(4) 0.5390(3) 0.2108(2) 0.0332(9) Uani 1 1 d . . . . .
H28 H 0.868032 0.490572 0.197569 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5909(4) 0.7975(4) 0.10521(19) 0.0310(8) Uani 1 1 d . . . . .
C5 C 0.0946(3) 0.8383(3) 0.21334(18) 0.0265(8) Uani 1 1 d . . . . .
H5 H 0.005112 0.778268 0.191635 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4367(4) 0.5779(3) 0.08153(19) 0.0308(8) Uani 1 1 d . . . . .
C22 C 0.1061(4) 0.6653(4) 0.0860(2) 0.0390(10) Uani 1 1 d . . . . .
H22A H 0.024576 0.691076 0.083670 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.092532 0.610186 0.043835 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.189438 0.740616 0.091924 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.4853(3) 1.1075(3) 0.32428(18) 0.0255(8) Uani 1 1 d . . . . .
C18 C 0.0826(4) 0.4622(3) 0.1327(2) 0.0340(9) Uani 1 1 d . . . . .
H18 H 0.046912 0.419926 0.087152 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5094(4) 0.8215(4) 0.0482(2) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.533471 0.904764 0.037016 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3930(4) 0.7258(4) 0.00704(19) 0.0381(10) Uani 1 1 d . . . . .
C48 C 1.0090(4) 0.8364(4) 0.3924(2) 0.0354(9) Uani 1 1 d . . . . .
H48A H 1.082441 0.800247 0.405706 0.053 Uiso 1 1 calc GR . . . .
H48B H 1.043337 0.925629 0.412965 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.982699 0.830020 0.342828 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.6516(3) 0.6085(3) 0.3980(2) 0.0301(9) Uani 1 1 d . . . . .
C24 C 0.2438(4) 0.6498(4) 0.3380(2) 0.0352(9) Uani 1 1 d . . . . .
H24A H 0.345916 0.683091 0.349730 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.211869 0.587593 0.367328 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.208733 0.719425 0.344345 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.5015(4) 1.1189(4) 0.3950(2) 0.0337(9) Uani 1 1 d . . . . .
C35 C 0.3593(4) 0.6064(4) 0.0245(2) 0.0389(10) Uani 1 1 d . . . . .
H35 H 0.280067 0.540723 -0.003517 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8895(4) 0.7840(4) 0.48457(19) 0.0321(9) Uani 1 1 d . . . . .
H44 H 0.970864 0.844316 0.514370 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1461(4) 0.4556(4) 0.2500(2) 0.0374(10) Uani 1 1 d . . . . .
H20 H 0.153916 0.408164 0.286289 0.045 Uiso 1 1 calc R . . . .
C42 C 0.6632(4) 0.6320(4) 0.4669(2) 0.0392(10) Uani 1 1 d . . . . .
H42 H 0.587496 0.587007 0.484329 0.047 Uiso 1 1 calc R . . . .
C43 C 0.7808(4) 0.7184(4) 0.5111(2) 0.0374(9) Uani 1 1 d . . . . .
C19 C 0.0920(4) 0.3916(4) 0.1846(2) 0.0406(10) Uani 1 1 d . . . . .
C8 C 0.5878(4) 1.1852(3) 0.2976(2) 0.0344(9) Uani 1 1 d . . . . .
C46 C 0.5232(4) 0.5068(4) 0.3527(2) 0.0422(10) Uani 1 1 d . . . . .
H46A H 0.484796 0.541771 0.313730 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.453184 0.477186 0.378492 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.548644 0.435660 0.336619 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.7229(4) 1.2888(4) 0.4115(3) 0.0478(12) Uani 1 1 d . . . . .
C39 C 0.3933(4) 0.4456(4) 0.0976(2) 0.0474(11) Uani 1 1 d . . . . .
H39A H 0.460970 0.406465 0.089951 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.301021 0.396040 0.068205 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.389472 0.447616 0.145223 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.7051(4) 1.2748(4) 0.3422(3) 0.0472(12) Uani 1 1 d . . . . .
H9 H 0.775265 1.328080 0.324046 0.057 Uiso 1 1 calc R . . . .
C11 C 0.6211(4) 1.2110(4) 0.4370(2) 0.0431(11) Uani 1 1 d . . . . .
H11 H 0.632261 1.219989 0.484751 0.052 Uiso 1 1 calc R . . . .
C37 C 0.7203(4) 0.9031(4) 0.1462(2) 0.0450(11) Uani 1 1 d . . . . .
H37A H 0.713410 0.917489 0.193015 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.728874 0.980741 0.126138 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.802505 0.879553 0.145935 0.068 Uiso 1 1 calc GR . . . .
C38 C 0.3063(5) 0.7534(5) -0.0549(2) 0.0591(13) Uani 1 1 d . . . . .
H38A H 0.240042 0.788904 -0.041535 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.255066 0.674843 -0.086920 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.367237 0.814439 -0.076553 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.3921(4) 1.0354(4) 0.4246(2) 0.0459(11) Uani 1 1 d . . . . .
H15A H 0.300040 1.034373 0.400409 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.410377 1.068058 0.472765 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.394483 0.949112 0.419972 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.0442(5) 0.2488(4) 0.1700(3) 0.0631(15) Uani 1 1 d . . . . .
H23A H -0.016222 0.219309 0.123802 0.095 Uiso 1 1 calc GR . . . .
H23B H -0.007783 0.212267 0.202576 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.125471 0.222101 0.173971 0.095 Uiso 1 1 calc GR . . . .
C14 C 0.8518(5) 1.3877(4) 0.4575(3) 0.0721(17) Uani 1 1 d . . . . .
H14A H 0.933143 1.390798 0.440326 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.865462 1.365727 0.503473 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.840473 1.470582 0.458590 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.5736(5) 1.1740(5) 0.2227(2) 0.0580(13) Uani 1 1 d . . . . .
H13A H 0.544223 1.084597 0.203345 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.663549 1.220436 0.214066 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.503771 1.209734 0.201746 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.7931(5) 0.7372(5) 0.5867(2) 0.0593(13) Uani 1 1 d . . . . .
H47A H 0.827540 0.674082 0.607392 0.089 Uiso 1 1 calc GR . . . .
H47B H 0.701384 0.727407 0.594478 0.089 Uiso 1 1 calc GR . . . .
H47C H 0.858338 0.822366 0.607017 0.089 Uiso 1 1 calc GR . . . .
O1 O 0.000000 0.000000 0.000000 0.196(7) Uani 1 2 d DS TU P . .
C50 C 0.2309(12) 0.0564(12) 0.0563(6) 0.203(7) Uani 1 1 d D U . . .
H50A H 0.255229 -0.009903 0.033661 0.305 Uiso 0.5 1 calc GR . . A 1
H50B H 0.204161 0.030082 0.097552 0.305 Uiso 0.5 1 calc GR . . A 1
H50C H 0.311591 0.135167 0.068335 0.305 Uiso 0.5 1 calc GR . . A 1
H50D H 0.291328 0.007891 0.050275 0.305 Uiso 0.5 1 calc GR . . B 2
H50E H 0.254820 0.093962 0.104067 0.305 Uiso 0.5 1 calc GR . . B 2
H50F H 0.244277 0.123674 0.027990 0.305 Uiso 0.5 1 calc GR . . B 2
C49 C 0.1256(19) 0.075(2) 0.0149(15) 0.220(10) Uani 0.5 1 d D U . C 1
H49A H 0.124434 0.157928 0.033472 0.265 Uiso 0.5 1 calc R . . C 1
H49B H 0.151395 0.085607 -0.028731 0.265 Uiso 0.5 1 calc R . . C 1
C49B C 0.099(2) -0.020(3) 0.0380(19) 0.225(11) Uani 0.5 1 d D U . C 2
H49C H 0.099544 -0.101818 0.017283 0.270 Uiso 0.5 1 calc R . . C 2
H49D H 0.070992 -0.035647 0.080932 0.270 Uiso 0.5 1 calc R . . C 2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N1 Sn1 Cl1 100.59(8) .
N3 Sn1 Cl1 88.75(8) .
N3 Sn1 N1 54.57(9) .
N3 N2 N1 106.4(3) .
N2 N1 Sn1 98.45(18) .
N2 N1 C1 120.3(3) .
C1 N1 Sn1 139.4(2) .
N2 N3 Sn1 100.35(19) .
N2 N3 C25 122.6(3) .
C25 N3 Sn1 137.0(2) .
C1 C6 C16 125.4(3) .
C5 C6 C1 117.7(3) .
C5 C6 C16 116.7(3) .
C30 C29 H29 119.3 .
C28 C29 H29 119.3 .
C28 C29 C30 121.5(3) .
C6 C1 N1 124.9(3) .
C2 C1 N1 114.4(3) .
C2 C1 C6 120.5(3) .
C29 C30 C25 119.0(3) .
C29 C30 C40 119.9(3) .
C25 C30 C40 121.0(3) .
N3 C25 C30 113.9(3) .
C26 C25 N3 125.7(3) .
C26 C25 C30 120.3(3) .
C1 C2 C7 122.1(3) .
C3 C2 C1 119.5(3) .
C3 C2 C7 118.1(3) .
C26 C27 H27 118.8 .
C28 C27 H27 118.8 .
C28 C27 C26 122.4(4) .
C25 C26 C31 125.4(3) .
C27 C26 C25 117.8(3) .
C27 C26 C31 116.8(3) .
C45 C40 C30 121.9(3) .
C41 C40 C30 118.9(3) .
C41 C40 C45 119.1(3) .
C16 C21 C24 121.8(3) .
C16 C21 C20 118.7(3) .
C20 C21 C24 119.5(3) .
C21 C16 C6 120.0(3) .
C21 C16 C17 119.7(3) .
C17 C16 C6 119.9(3) .
C3 C4 H4 120.4 .
C3 C4 C5 119.3(3) .
C5 C4 H4 120.4 .
C32 C31 C26 120.8(3) .
C32 C31 C36 120.6(3) .
C36 C31 C26 118.3(3) .
C16 C17 C22 121.9(3) .
C16 C17 C18 119.1(3) .
C18 C17 C22 119.0(3) .
C40 C45 C48 122.1(3) .
C44 C45 C40 119.3(3) .
C44 C45 C48 118.6(3) .
C2 C3 H3 119.6 .
C4 C3 C2 120.8(3) .
C4 C3 H3 119.6 .
C29 C28 C27 119.0(3) .
C29 C28 H28 120.5 .
C27 C28 H28 120.5 .
C31 C32 C37 121.5(3) .
C33 C32 C31 119.3(3) .
C33 C32 C37 119.1(3) .
C6 C5 H5 118.9 .
C4 C5 C6 122.1(3) .
C4 C5 H5 118.9 .
C31 C36 C39 122.5(3) .
C35 C36 C31 117.9(4) .
C35 C36 C39 119.5(3) .
C17 C22 H22A 109.5 .
C17 C22 H22B 109.5 .
C17 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C12 C7 C2 118.0(3) .
C8 C7 C2 121.9(3) .
C8 C7 C12 120.1(3) .
C17 C18 H18 119.0 .
C19 C18 C17 122.0(4) .
C19 C18 H18 119.0 .
C32 C33 H33 119.4 .
C32 C33 C34 121.2(4) .
C34 C33 H33 119.4 .
C33 C34 C38 120.5(4) .
C35 C34 C33 118.5(4) .
C35 C34 C38 121.0(4) .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C40 C41 C46 121.0(3) .
C42 C41 C40 119.1(3) .
C42 C41 C46 119.8(3) .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C7 C12 C15 120.8(3) .
C11 C12 C7 118.5(4) .
C11 C12 C15 120.7(4) .
C36 C35 H35 118.8 .
C34 C35 C36 122.5(4) .
C34 C35 H35 118.8 .
C45 C44 H44 118.9 .
C45 C44 C43 122.1(4) .
C43 C44 H44 118.9 .
C21 C20 H20 118.6 .
C19 C20 C21 122.9(4) .
C19 C20 H20 118.6 .
C41 C42 H42 118.8 .
C43 C42 C41 122.3(4) .
C43 C42 H42 118.8 .
C44 C43 C47 120.9(4) .
C42 C43 C44 118.0(4) .
C42 C43 C47 121.0(4) .
C18 C19 C23 120.8(4) .
C20 C19 C18 117.7(3) .
C20 C19 C23 121.5(4) .
C7 C8 C9 118.7(4) .
C7 C8 C13 121.1(3) .
C9 C8 C13 120.2(4) .
C41 C46 H46A 109.5 .
C41 C46 H46B 109.5 .
C41 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C9 C10 C14 120.2(5) .
C11 C10 C9 118.3(4) .
C11 C10 C14 121.5(5) .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C8 C9 H9 118.8 .
C10 C9 C8 122.3(4) .
C10 C9 H9 118.8 .
C12 C11 H11 119.0 .
C10 C11 C12 122.0(4) .
C10 C11 H11 119.0 .
C32 C37 H37A 109.5 .
C32 C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37B 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C19 C23 H23A 109.5 .
C19 C23 H23B 109.5 .
C19 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C43 C47 H47A 109.5 .
C43 C47 H47B 109.5 .
C43 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C49 O1 C49 180.0 2
C49B O1 C49B 180.0 2
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
H50D C50 H50E 109.5 .
H50D C50 H50F 109.5 .
H50E C50 H50F 109.5 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
C49B C50 H50D 109.5 .
C49B C50 H50E 109.5 .
C49B C50 H50F 109.5 .
O1 C49 C50 125(2) .
O1 C49 H49A 106.1 .
O1 C49 H49B 106.1 .
C50 C49 H49A 106.1 .
C50 C49 H49B 106.1 .
H49A C49 H49B 106.3 .
O1 C49B C50 126(2) .
O1 C49B H49C 105.7 .
O1 C49B H49D 105.7 .
C50 C49B H49C 105.7 .
C50 C49B H49D 105.7 .
H49C C49B H49D 106.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Cl1 2.4115(12) .
Sn1 N1 2.299(3) .
Sn1 N3 2.265(3) .
N2 N1 1.310(4) .
N2 N3 1.303(4) .
N1 C1 1.414(4) .
N3 C25 1.411(4) .
C6 C1 1.404(4) .
C6 C16 1.502(5) .
C6 C5 1.397(4) .
C29 H29 0.9500 .
C29 C30 1.385(5) .
C29 C28 1.368(5) .
C1 C2 1.401(5) .
C30 C25 1.413(5) .
C30 C40 1.485(5) .
C25 C26 1.398(5) .
C2 C3 1.390(5) .
C2 C7 1.500(4) .
C27 H27 0.9500 .
C27 C26 1.394(5) .
C27 C28 1.383(5) .
C26 C31 1.498(5) .
C40 C45 1.411(5) .
C40 C41 1.407(5) .
C21 C16 1.397(5) .
C21 C24 1.499(5) .
C21 C20 1.399(5) .
C16 C17 1.400(5) .
C4 H4 0.9500 .
C4 C3 1.378(5) .
C4 C5 1.384(5) .
C31 C32 1.389(5) .
C31 C36 1.408(5) .
C17 C22 1.501(5) .
C17 C18 1.406(5) .
C45 C48 1.508(5) .
C45 C44 1.377(5) .
C3 H3 0.9500 .
C28 H28 0.9500 .
C32 C33 1.386(5) .
C32 C37 1.511(5) .
C5 H5 0.9500 .
C36 C35 1.390(5) .
C36 C39 1.498(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C7 C12 1.407(5) .
C7 C8 1.391(5) .
C18 H18 0.9500 .
C18 C19 1.377(6) .
C33 H33 0.9500 .
C33 C34 1.392(5) .
C34 C35 1.373(6) .
C34 C38 1.505(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C41 C42 1.382(6) .
C41 C46 1.516(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C12 C11 1.399(5) .
C12 C15 1.501(6) .
C35 H35 0.9500 .
C44 H44 0.9500 .
C44 C43 1.385(5) .
C20 H20 0.9500 .
C20 C19 1.376(6) .
C42 H42 0.9500 .
C42 C43 1.380(6) .
C43 C47 1.513(6) .
C19 C23 1.512(6) .
C8 C9 1.394(5) .
C8 C13 1.495(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C10 C9 1.377(7) .
C10 C11 1.372(6) .
C10 C14 1.511(6) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C9 H9 0.9500 .
C11 H11 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
O1 C49 1.269(18) 2
O1 C49 1.269(18) .
O1 C49B 1.246(19) .
O1 C49B 1.246(19) 2
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 H50D 0.9800 .
C50 H50E 0.9800 .
C50 H50F 0.9800 .
C50 C49 1.32(2) .
C50 C49B 1.328(19) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
