#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:24:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700754.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_7700754
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 H51 N3 Sn, C2 H5 O0.5'
_chemical_formula_sum            'C50 H56 N3 O0.5 Sn'
_chemical_formula_weight         825.66
_chemical_name_common            '[SnH(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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-11
_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                103.106(3)
_cell_angle_beta                 95.487(3)
_cell_angle_gamma                111.383(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4915(13)
_cell_length_b                   11.3426(13)
_cell_length_c                   20.245(2)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.44
_cell_volume                     2142.3(4)
_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      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.760
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9013.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+2.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5555
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02562f2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7700747--7700761.cif.'
_cod_original_formula_sum        'C50 H56 N3 O0.50 Sn'
_cod_database_code               7700754
_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   0.975
_shelx_estimated_absorpt_t_min   0.928
_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
 Sn1-H = Sn1A-HA
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C49B \\sim C49 \\sim C50: within 1.7A with sigma of 0.03 and sigma for
terminal atoms of 0.06
Sn1 \\sim Sn1A: within 0.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Rigid body (RIGU) restrains
 O1, C49B, C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sn1A, Sn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C49B)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
 Sof(Sn1A)=Sof(HA)=1-FVAR(2)
 Sof(Sn1)=Sof(H)=FVAR(2)
 Fixed Sof: H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49B(H49C,H49D)
6.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C50(H50D,H50E,H50F)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C28(H28), C29(H29), C4(H4), C27(H27), C35(H35), C33(H33),
 C44(H44), C20(H20), C3(H3), C18(H18), C11(H11), C42(H42)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C),
 C23(H23A,H23B,H23C)
;
_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 0.6970(5) 0.4692(4) 0.38133(15) 0.0231(4) Uani 0.509(12) 1 d D U . A 1
N2 N 0.7458(3) 0.4875(3) 0.24925(13) 0.0137(6) Uani 1 1 d . . . . .
N3 N 0.6643(3) 0.5319(3) 0.28350(13) 0.0138(6) Uani 1 1 d . . . . .
N1 N 0.7863(3) 0.4219(3) 0.28632(13) 0.0140(6) Uani 1 1 d . . . . .
O1 O 1.000000 0.000000 0.000000 0.0548(12) Uani 1 2 d S TU P . .
C16 C 1.0278(3) 0.5691(3) 0.22394(17) 0.0161(8) Uani 1 1 d . . . . .
C31 C 0.5624(4) 0.4616(3) 0.12675(16) 0.0167(8) Uani 1 1 d . . . . .
C1 C 0.8916(3) 0.3772(3) 0.27037(16) 0.0141(7) Uani 1 1 d . . . . .
C26 C 0.5301(4) 0.5541(3) 0.18167(17) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.5278(4) 0.0462(3) 0.31231(18) 0.0207(8) Uani 1 1 d . . . . .
H9 H 0.439605 -0.012114 0.283952 0.025 Uiso 1 1 calc R . . . .
C25 C 0.5807(3) 0.5849(3) 0.25286(17) 0.0159(7) Uani 1 1 d . . . . .
C5 C 1.1043(4) 0.3891(3) 0.23253(16) 0.0202(8) Uani 1 1 d . . . . .
H5 H 1.181639 0.431842 0.213360 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7640(4) 0.1965(3) 0.32283(17) 0.0157(8) Uani 1 1 d . . . . .
C41 C 0.5148(4) 0.6451(3) 0.42050(18) 0.0194(8) Uani 1 1 d . . . . .
C40 C 0.5946(4) 0.7050(3) 0.37635(17) 0.0173(8) Uani 1 1 d . . . . .
C12 C 0.7841(4) 0.2192(3) 0.39526(17) 0.0195(8) Uani 1 1 d . . . . .
C30 C 0.5375(3) 0.6673(3) 0.30066(17) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.8817(3) 0.2628(3) 0.29015(16) 0.0140(7) Uani 1 1 d . . . . .
C6 C 1.0045(4) 0.4426(3) 0.24216(16) 0.0166(8) Uani 1 1 d . . . . .
C28 C 0.3960(4) 0.6875(4) 0.20647(19) 0.0247(9) Uani 1 1 d . . . . .
H28 H 0.333916 0.722969 0.190303 0.030 Uiso 1 1 calc R . . . .
C17 C 1.0254(4) 0.5705(3) 0.15481(18) 0.0211(8) Uani 1 1 d . . . . .
C29 C 0.4437(4) 0.7155(3) 0.27634(18) 0.0213(8) Uani 1 1 d . . . . .
H29 H 0.412029 0.768468 0.308369 0.026 Uiso 1 1 calc R . . . .
C4 C 1.0936(4) 0.2758(4) 0.25013(17) 0.0209(8) Uani 1 1 d . . . . .
H4 H 1.162297 0.240882 0.242598 0.025 Uiso 1 1 calc R . . . .
C45 C 0.7280(4) 0.8038(3) 0.40365(18) 0.0196(8) Uani 1 1 d . . . . .
C34 C 0.6104(4) 0.2885(4) 0.01939(18) 0.0287(9) Uani 1 1 d . . . . .
C32 C 0.4998(4) 0.3261(4) 0.11754(17) 0.0221(8) Uani 1 1 d . . . . .
C27 C 0.4393(4) 0.6078(3) 0.16031(18) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.405836 0.588728 0.112193 0.027 Uiso 1 1 calc R . . . .
C35 C 0.6697(4) 0.4229(4) 0.02897(17) 0.0255(9) Uani 1 1 d . . . . .
H35 H 0.727579 0.456271 -0.001494 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6348(4) 0.1100(3) 0.28156(18) 0.0191(8) Uani 1 1 d . . . . .
C33 C 0.5254(4) 0.2417(4) 0.06395(18) 0.0268(9) Uani 1 1 d . . . . .
H33 H 0.483209 0.149284 0.057768 0.032 Uiso 1 1 calc R . . . .
C43 C 0.7058(4) 0.7782(4) 0.51834(18) 0.0222(8) Uani 1 1 d . . . . .
C44 C 0.7808(4) 0.8383(4) 0.47414(18) 0.0244(9) Uani 1 1 d . . . . .
H44 H 0.871731 0.905522 0.492505 0.029 Uiso 1 1 calc R . . . .
C20 C 1.0909(4) 0.8031(4) 0.2570(2) 0.0264(9) Uani 1 1 d . . . . .
H20 H 1.114049 0.883058 0.292172 0.032 Uiso 1 1 calc R . . . .
C24 C 1.0660(4) 0.6902(4) 0.35088(18) 0.0271(9) Uani 1 1 d . . . . .
H24A H 0.971058 0.662841 0.360191 0.041 Uiso 1 1 calc GR . . . .
H24B H 1.122940 0.780197 0.379911 0.041 Uiso 1 1 calc GR . . . .
H24C H 1.107108 0.630042 0.361375 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.9822(4) 0.2131(3) 0.27884(17) 0.0200(8) Uani 1 1 d . . . . .
H3 H 0.974968 0.134939 0.290860 0.024 Uiso 1 1 calc R . . . .
C21 C 1.0610(4) 0.6865(3) 0.27589(18) 0.0203(8) Uani 1 1 d . . . . .
C19 C 1.0882(4) 0.8070(4) 0.1894(2) 0.0283(9) Uani 1 1 d . . . . .
C36 C 0.6475(4) 0.5112(4) 0.08185(17) 0.0216(8) Uani 1 1 d . . . . .
C10 C 0.5452(4) 0.0646(4) 0.38290(18) 0.0223(8) Uani 1 1 d . . . . .
C18 C 1.0545(4) 0.6897(4) 0.1393(2) 0.0285(9) Uani 1 1 d . . . . .
H18 H 1.051010 0.690316 0.092343 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6744(4) 0.1527(4) 0.42352(18) 0.0235(9) Uani 1 1 d . . . . .
H11 H 0.687476 0.167726 0.472257 0.028 Uiso 1 1 calc R . . . .
C42 C 0.5723(4) 0.6826(4) 0.49041(18) 0.0236(9) Uani 1 1 d . . . . .
H42 H 0.518290 0.641226 0.520140 0.028 Uiso 1 1 calc R . . . .
C46 C 0.3675(4) 0.5433(4) 0.39352(19) 0.0283(9) Uani 1 1 d . . . . .
H46A H 0.308440 0.584466 0.376711 0.042 Uiso 1 1 calc GR . . . .
H46B H 0.331518 0.507342 0.430798 0.042 Uiso 1 1 calc GR . . . .
H46C H 0.366769 0.471883 0.355493 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.8137(4) 0.8751(4) 0.3579(2) 0.0297(9) Uani 1 1 d . . . . .
H48A H 0.832349 0.811873 0.322609 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.902366 0.943002 0.386139 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.762048 0.916693 0.335454 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.4038(4) 0.2707(4) 0.1634(2) 0.0336(10) Uani 1 1 d . . . . .
H37A H 0.456977 0.297148 0.210601 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.361509 0.174211 0.146028 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.330217 0.304652 0.163527 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.7130(4) 0.6566(4) 0.0891(2) 0.0325(10) Uani 1 1 d . . . . .
H39A H 0.640361 0.686938 0.076372 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.780659 0.673324 0.058636 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.760707 0.704287 0.137202 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.6113(4) 0.0816(4) 0.20395(18) 0.0300(9) Uani 1 1 d . . . . .
H13A H 0.668178 0.034717 0.185675 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.637954 0.164819 0.191569 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.512415 0.026754 0.184142 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.9920(4) 0.4462(4) 0.09795(18) 0.0311(10) Uani 1 1 d . . . . .
H22A H 1.072530 0.421785 0.099351 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.970645 0.460993 0.053105 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.911121 0.374787 0.104349 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.9234(4) 0.3110(4) 0.44178(18) 0.0298(9) Uani 1 1 d . . . . .
H15A H 0.985001 0.263787 0.442875 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.909289 0.342094 0.488663 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.966172 0.386763 0.423922 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.4285(4) -0.0121(4) 0.4141(2) 0.0315(10) Uani 1 1 d . . . . .
H14A H 0.339830 -0.047114 0.381147 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.423311 0.046217 0.456707 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.446524 -0.085342 0.424814 0.047 Uiso 1 1 calc GR . . . .
C47 C 0.7651(4) 0.8156(4) 0.59444(18) 0.0321(10) Uani 1 1 d . . . . .
H47A H 0.805591 0.754007 0.603336 0.048 Uiso 1 1 calc GR . . . .
H47B H 0.690637 0.811811 0.620696 0.048 Uiso 1 1 calc GR . . . .
H47C H 0.837782 0.905460 0.608793 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.6339(5) 0.1933(4) -0.0388(2) 0.0453(12) Uani 1 1 d . . . . .
H38A H 0.568886 0.175542 -0.081479 0.068 Uiso 1 1 calc GR . . . .
H38B H 0.618131 0.110540 -0.027071 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.730077 0.232133 -0.045634 0.068 Uiso 1 1 calc GR . . . .
C23 C 1.1202(5) 0.9349(4) 0.1708(3) 0.0508(13) Uani 1 1 d . . . . .
H23A H 1.042390 0.962308 0.175767 0.076 Uiso 1 1 calc GR . . . .
H23B H 1.133475 0.922328 0.122779 0.076 Uiso 1 1 calc GR . . . .
H23C H 1.205614 1.003192 0.201629 0.076 Uiso 1 1 calc GR . . . .
C50 C 0.8418(7) 0.0504(7) 0.0669(3) 0.099(2) Uani 1 1 d . U . . .
H50A H 0.831263 0.123553 0.099022 0.148 Uiso 0.5 1 calc R . . B 1
H50B H 0.766696 0.013396 0.025958 0.148 Uiso 0.5 1 calc R . . B 1
H50C H 0.837062 -0.018213 0.089730 0.148 Uiso 0.5 1 calc R . . B 1
H50D H 0.745985 0.006101 0.072876 0.148 Uiso 0.5 1 calc R . . C 2
H50E H 0.906435 0.077946 0.111091 0.148 Uiso 0.5 1 calc R . . C 2
H50F H 0.850019 0.128036 0.051250 0.148 Uiso 0.5 1 calc R . . C 2
C49 C 0.9679(12) 0.0955(10) 0.0474(5) 0.056(3) Uani 0.518(9) 1 d . U . D 1
H49A H 1.041949 0.135249 0.089552 0.067 Uiso 0.518(9) 1 calc R . . D 1
H49B H 0.971822 0.166751 0.025996 0.067 Uiso 0.518(9) 1 calc R . . D 1
C49B C 0.8761(12) -0.0404(12) 0.0155(5) 0.057(3) Uani 0.482(9) 1 d . U . D 2
H49C H 0.862751 -0.119391 0.031700 0.068 Uiso 0.482(9) 1 calc R . . D 2
H49D H 0.806634 -0.069566 -0.027823 0.068 Uiso 0.482(9) 1 calc R . . D 2
Sn1A Sn 0.6516(6) 0.4277(6) 0.3661(2) 0.0291(7) Uani 0.491(12) 1 d D U . A 2
H H 0.520(3) 0.353(4) 0.351(3) 0.008(15) Uiso 0.509(12) 1 d D . . A 1
HA H 0.800(5) 0.553(6) 0.427(3) 0.06(3) Uiso 0.491(12) 1 d D . . A 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'
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
_geom_angle_site_symmetry_3
N3 Sn1 H 84.6(17) . .
N1 Sn1 N3 54.79(10) . .
N1 Sn1 H 99.9(17) . .
N1 N2 N3 105.5(2) . .
N2 N3 Sn1 98.84(18) . .
N2 N3 C25 121.2(3) . .
N2 N3 Sn1A 99.26(18) . .
C25 N3 Sn1 139.6(2) . .
C25 N3 Sn1A 135.4(2) . .
N2 N1 Sn1 100.33(18) . .
N2 N1 C1 120.9(2) . .
N2 N1 Sn1A 99.12(18) . .
C1 N1 Sn1 136.0(2) . .
C1 N1 Sn1A 140.0(2) . .
C49 O1 C49 180.0 2_755 .
C49B O1 C49B 180.0 . 2_755
C17 C16 C6 119.4(3) . .
C21 C16 C6 120.4(3) . .
C21 C16 C17 120.0(3) . .
C32 C31 C26 119.9(3) . .
C32 C31 C36 120.2(3) . .
C36 C31 C26 119.8(3) . .
N1 C1 C2 114.4(3) . .
C6 C1 N1 124.8(3) . .
C6 C1 C2 120.7(3) . .
C25 C26 C31 124.3(3) . .
C27 C26 C31 117.3(3) . .
C27 C26 C25 118.3(3) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C10 C9 C8 122.0(3) . .
N3 C25 C26 125.7(3) . .
N3 C25 C30 114.2(3) . .
C26 C25 C30 119.9(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.7(3) . .
C12 C7 C2 120.2(3) . .
C8 C7 C12 119.9(3) . .
C8 C7 C2 119.9(3) . .
C40 C41 C46 121.1(3) . .
C42 C41 C40 119.1(3) . .
C42 C41 C46 119.8(3) . .
C41 C40 C30 121.0(3) . .
C45 C40 C41 119.6(3) . .
C45 C40 C30 119.4(3) . .
C7 C12 C15 121.5(3) . .
C11 C12 C7 118.6(3) . .
C11 C12 C15 119.9(3) . .
C25 C30 C40 120.5(3) . .
C29 C30 C25 119.3(3) . .
C29 C30 C40 120.2(3) . .
C1 C2 C7 120.5(3) . .
C3 C2 C1 119.1(3) . .
C3 C2 C7 120.4(3) . .
C1 C6 C16 124.1(3) . .
C5 C6 C16 117.9(3) . .
C5 C6 C1 117.9(3) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C27 C28 C29 119.3(3) . .
C16 C17 C22 121.2(3) . .
C18 C17 C16 118.7(3) . .
C18 C17 C22 120.1(3) . .
C30 C29 H29 119.5 . .
C28 C29 C30 121.0(3) . .
C28 C29 H29 119.5 . .
C5 C4 H4 120.1 . .
C5 C4 C3 119.8(3) . .
C3 C4 H4 120.1 . .
C40 C45 C48 120.9(3) . .
C44 C45 C40 119.1(3) . .
C44 C45 C48 120.0(3) . .
C35 C34 C33 118.1(3) . .
C35 C34 C38 121.6(3) . .
C33 C34 C38 120.3(4) . .
C31 C32 C37 121.0(3) . .
C33 C32 C31 118.9(3) . .
C33 C32 C37 120.1(3) . .
C26 C27 H27 118.9 . .
C28 C27 C26 122.2(3) . .
C28 C27 H27 118.9 . .
C34 C35 H35 119.0 . .
C34 C35 C36 122.1(3) . .
C36 C35 H35 119.0 . .
C9 C8 C7 119.3(3) . .
C9 C8 C13 119.6(3) . .
C7 C8 C13 121.0(3) . .
C34 C33 C32 122.0(4) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C44 C43 C42 117.6(3) . .
C44 C43 C47 121.6(4) . .
C42 C43 C47 120.8(3) . .
C45 C44 H44 118.9 . .
C43 C44 C45 122.3(4) . .
C43 C44 H44 118.9 . .
C21 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
C19 C20 C21 122.7(4) . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C16 C21 C24 122.0(3) . .
C20 C21 C16 118.4(3) . .
C20 C21 C24 119.5(3) . .
C20 C19 C18 117.5(3) . .
C20 C19 C23 121.2(4) . .
C18 C19 C23 121.3(4) . .
C31 C36 C39 121.4(3) . .
C35 C36 C31 118.8(3) . .
C35 C36 C39 119.8(3) . .
C9 C10 C11 117.9(3) . .
C9 C10 C14 120.5(3) . .
C11 C10 C14 121.6(3) . .
C17 C18 H18 118.7 . .
C19 C18 C17 122.6(3) . .
C19 C18 H18 118.7 . .
C12 C11 C10 122.2(3) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C41 C42 H42 118.9 . .
C43 C42 C41 122.2(3) . .
C43 C42 H42 118.9 . .
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 . .
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 . .
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 . .
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 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 . .
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 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 . .
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 . .
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 . .
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 . .
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 . .
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 H49A 108.1 . .
O1 C49 H49B 108.1 . .
C50 C49 O1 116.6(8) . .
C50 C49 H49A 108.1 . .
C50 C49 H49B 108.1 . .
H49A C49 H49B 107.3 . .
O1 C49B C50 119.0(9) . .
O1 C49B H49C 107.6 . .
O1 C49B H49D 107.6 . .
C50 C49B H49C 107.6 . .
C50 C49B H49D 107.6 . .
H49C C49B H49D 107.0 . .
N3 Sn1A N1 55.48(10) . .
N3 Sn1A HA 96(3) . .
N1 Sn1A HA 89(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N3 2.287(3) .
Sn1 N1 2.260(3) .
Sn1 H 1.78(2) .
N2 N3 1.317(3) .
N2 N1 1.311(3) .
N3 C25 1.402(4) .
N3 Sn1A 2.245(3) .
N1 C1 1.408(4) .
N1 Sn1A 2.251(3) .
O1 C49 1.436(9) 2_755
O1 C49 1.436(9) .
O1 C49B 1.307(11) 2_755
O1 C49B 1.307(11) .
C16 C6 1.503(4) .
C16 C17 1.401(4) .
C16 C21 1.399(5) .
C31 C26 1.502(4) .
C31 C32 1.392(5) .
C31 C36 1.400(5) .
C1 C2 1.415(4) .
C1 C6 1.400(5) .
C26 C25 1.404(4) .
C26 C27 1.388(4) .
C9 H9 0.9500 .
C9 C8 1.385(5) .
C9 C10 1.381(5) .
C25 C30 1.413(4) .
C5 H5 0.9500 .
C5 C6 1.397(4) .
C5 C4 1.378(5) .
C7 C12 1.411(4) .
C7 C2 1.494(4) .
C7 C8 1.393(5) .
C41 C40 1.402(5) .
C41 C42 1.387(5) .
C41 C46 1.507(5) .
C40 C30 1.493(5) .
C40 C45 1.396(5) .
C12 C11 1.382(5) .
C12 C15 1.513(5) .
C30 C29 1.390(4) .
C2 C3 1.379(4) .
C28 H28 0.9500 .
C28 C29 1.377(5) .
C28 C27 1.377(5) .
C17 C18 1.388(5) .
C17 C22 1.504(5) .
C29 H29 0.9500 .
C4 H4 0.9500 .
C4 C3 1.386(5) .
C45 C44 1.391(5) .
C45 C48 1.513(5) .
C34 C35 1.378(5) .
C34 C33 1.384(5) .
C34 C38 1.513(5) .
C32 C33 1.392(5) .
C32 C37 1.501(5) .
C27 H27 0.9500 .
C35 H35 0.9500 .
C35 C36 1.391(5) .
C8 C13 1.507(5) .
C33 H33 0.9500 .
C43 C44 1.380(5) .
C43 C42 1.386(5) .
C43 C47 1.506(5) .
C44 H44 0.9500 .
C20 H20 0.9500 .
C20 C21 1.394(5) .
C20 C19 1.378(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 C21 1.504(5) .
C3 H3 0.9500 .
C19 C18 1.379(5) .
C19 C23 1.508(5) .
C36 C39 1.503(5) .
C10 C11 1.392(5) .
C10 C14 1.509(5) .
C18 H18 0.9500 .
C11 H11 0.9500 .
C42 H42 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
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 1.366(11) .
C50 C49B 1.459(11) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
Sn1A HA 1.78(2) .
