#------------------------------------------------------------------------------
#$Date: 2019-08-13 03:22:53 +0300 (Tue, 13 Aug 2019) $
#$Revision: 217500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552182.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_1552182
loop_
_publ_author_name
'Zhu, Yu'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Assembly of High-Nuclearity Sn26, Sn34-Oxo Clusters: Solvent Strategy and
 Inorganic Sn Incorporation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02503K
_journal_year                    2019
_chemical_formula_sum            'C74 H109 N6 Na O38 Sn6'
_chemical_formula_weight         2425.80
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9255(2)
_cell_length_b                   19.9189(2)
_cell_length_c                   18.8428(3)
_cell_measurement_reflns_used    11073
_cell_measurement_temperature    297.25(10)
_cell_measurement_theta_max      74.5310
_cell_measurement_theta_min      4.3170
_cell_volume                     4829.06(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      297.25(10)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27808
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.552
_diffrn_reflns_theta_min         4.555
_exptl_absorpt_coefficient_mu    12.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.553
_refine_diff_density_min         -2.940
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0652
_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)+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7818
_reflns_number_total             9410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02503k2.cif
_cod_data_source_block           x_sq
_cod_database_code               1552182
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.43325(4) 0.32533(2) 0.47971(3) 0.02751(14) Uani 1 1 d . . . . .
Sn2 Sn 0.60245(4) 0.40382(3) 0.36204(3) 0.02793(14) Uani 1 1 d . . . . .
Sn3 Sn 0.33159(4) 0.44515(2) 0.34944(3) 0.02703(13) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.0504(14) Uani 1 2 d S . P . .
O1 O 0.5729(4) 0.3861(3) 0.4634(3) 0.0268(11) Uani 1 1 d . . . . .
O2 O 0.4788(4) 0.4796(3) 0.3682(3) 0.0263(11) Uani 1 1 d . . . . .
O3 O 0.3564(5) 0.4138(3) 0.4627(3) 0.0279(12) Uani 1 1 d . . . . .
O4 O 0.4380(5) 0.3526(3) 0.3601(3) 0.0295(12) Uani 1 1 d D U . . .
O5 O 0.2923(5) 0.2715(3) 0.4304(3) 0.0398(15) Uani 1 1 d . . . . .
O6 O 0.1448(7) 0.2180(5) 0.4447(5) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.4629(6) 0.4006(3) 0.6948(3) 0.0427(15) Uani 1 1 d . . . . .
O8 O 0.4921(5) 0.3716(3) 0.5845(3) 0.0344(13) Uani 1 1 d . . . . .
O9 O 0.6357(5) 0.2950(3) 0.3468(4) 0.0432(16) Uani 1 1 d . . . . .
O10 O 0.7490(7) 0.2111(4) 0.3566(5) 0.066(2) Uani 1 1 d . . . . .
O11 O 0.8184(6) 0.5453(3) 0.4650(4) 0.0475(17) Uani 1 1 d . . . . .
O12 O 0.6806(5) 0.4971(3) 0.4056(4) 0.0354(14) Uani 1 1 d . . . . .
O13 O 0.3618(6) 0.4244(3) 0.2363(3) 0.0423(15) Uani 1 1 d . . . . .
O14 O 0.3640(8) 0.4606(5) 0.1250(4) 0.074(3) Uani 1 1 d . . . . .
O15 O 0.2679(6) 0.6410(3) 0.4303(4) 0.0439(16) Uani 1 1 d . . . . .
O16 O 0.2926(5) 0.5314(3) 0.4182(3) 0.0317(13) Uani 1 1 d . . . . .
N1 N 0.3210(6) 0.3049(3) 0.5633(4) 0.0308(15) Uani 1 1 d . . . . .
N2 N 0.7685(6) 0.3817(3) 0.4024(4) 0.0317(15) Uani 1 1 d . . . . .
N3 N 0.3028(6) 0.5395(3) 0.2829(4) 0.0302(15) Uani 1 1 d . . . . .
C1 C 0.5269(11) 0.2364(5) 0.4895(7) 0.064(3) Uani 1 1 d D U . . .
H1A H 0.565732 0.233507 0.448081 0.076 Uiso 0.5 1 calc R U P A 1
H1B H 0.576927 0.241484 0.530962 0.076 Uiso 0.5 1 calc R U P A 1
H1C H 0.529199 0.218489 0.441861 0.076 Uiso 0.5 1 calc R U P B 2
H1D H 0.597027 0.250507 0.505755 0.076 Uiso 0.5 1 calc R U P B 2
C2 C 0.470(2) 0.1708(12) 0.497(3) 0.123(11) Uani 0.5 1 d D U P C 1
H2A H 0.418425 0.164939 0.456275 0.148 Uiso 0.5 1 calc R U P C 1
H2B H 0.435077 0.170990 0.539780 0.148 Uiso 0.5 1 calc R U P C 1
C3 C 0.548(3) 0.1132(11) 0.499(2) 0.131(11) Uani 0.5 1 d D U P C 1
H3A H 0.529704 0.081938 0.460460 0.157 Uiso 0.5 1 calc R U P C 1
H3B H 0.617387 0.130443 0.493785 0.157 Uiso 0.5 1 calc R U P C 1
C4 C 0.547(4) 0.078(2) 0.570(3) 0.176(16) Uani 0.5 1 d D U P C 1
H4A H 0.595702 0.041527 0.572840 0.264 Uiso 0.5 1 calc R U P C 1
H4B H 0.565828 0.109267 0.608000 0.264 Uiso 0.5 1 calc R U P C 1
H4C H 0.478474 0.060944 0.574800 0.264 Uiso 0.5 1 calc R U P C 1
C2B C 0.501(2) 0.1797(12) 0.5357(17) 0.081(6) Uani 0.5 1 d D U P C 2
H2C H 0.449861 0.151066 0.509809 0.097 Uiso 0.5 1 calc R U P C 2
H2D H 0.471419 0.196924 0.577397 0.097 Uiso 0.5 1 calc R U P C 2
C3B C 0.599(3) 0.1386(16) 0.5591(18) 0.122(10) Uani 0.5 1 d D U P C 2
H3C H 0.651573 0.167567 0.582815 0.146 Uiso 0.5 1 calc R U P C 2
H3D H 0.582089 0.104109 0.592587 0.146 Uiso 0.5 1 calc R U P C 2
C4B C 0.639(3) 0.107(2) 0.495(3) 0.162(16) Uani 0.5 1 d D U P C 2
H4D H 0.700345 0.080897 0.510106 0.244 Uiso 0.5 1 calc R U P C 2
H4E H 0.587042 0.077589 0.472273 0.244 Uiso 0.5 1 calc R U P C 2
H4F H 0.656353 0.140889 0.462525 0.244 Uiso 0.5 1 calc R U P C 2
C5 C 0.6142(8) 0.4240(6) 0.2525(5) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.561434 0.397500 0.225288 0.057 Uiso 1 1 calc R U . . .
H5B H 0.595949 0.470814 0.244286 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7155(12) 0.4119(9) 0.2209(8) 0.083(5) Uani 1 1 d D . . . .
H6A H 0.769889 0.438797 0.246091 0.100 Uiso 1 1 calc R U . . .
H6B H 0.734845 0.365053 0.226556 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7053(19) 0.4307(14) 0.1401(14) 0.165(11) Uani 1 1 d D U . . .
H7A H 0.661395 0.398388 0.113081 0.198 Uiso 0.5 1 calc R U P D 1
H7B H 0.674023 0.474821 0.133188 0.198 Uiso 0.5 1 calc R U P D 1
H7C H 0.637252 0.417988 0.118000 0.198 Uiso 0.5 1 calc R U P E 2
H7D H 0.713636 0.478776 0.134384 0.198 Uiso 0.5 1 calc R U P E 2
C8 C 0.811(3) 0.431(3) 0.115(2) 0.181(17) Uani 0.5 1 d D U P F 1
H8A H 0.806410 0.442068 0.065669 0.272 Uiso 0.5 1 calc R U P F 1
H8B H 0.853684 0.462904 0.142219 0.272 Uiso 0.5 1 calc R U P F 1
H8C H 0.841104 0.386760 0.122188 0.272 Uiso 0.5 1 calc R U P F 1
C8B C 0.788(4) 0.394(3) 0.1060(19) 0.183(18) Uani 0.5 1 d D U P F 2
H8D H 0.783588 0.404603 0.056134 0.274 Uiso 0.5 1 calc R U P F 2
H8E H 0.855050 0.407021 0.128159 0.274 Uiso 0.5 1 calc R U P F 2
H8F H 0.778979 0.346483 0.111842 0.274 Uiso 0.5 1 calc R U P F 2
C9 C 0.1802(7) 0.4003(5) 0.3366(6) 0.049(3) Uani 1 1 d D . . . .
H9A H 0.186865 0.353817 0.351519 0.058 Uiso 1 1 calc R U . . .
H9B H 0.137117 0.422711 0.368711 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1235(11) 0.4020(9) 0.2622(8) 0.099(6) Uani 1 1 d D . . . .
H10A H 0.114868 0.448277 0.246592 0.119 Uiso 1 1 calc R U . . .
H10B H 0.164881 0.379096 0.229311 0.119 Uiso 1 1 calc R U . . .
C11 C 0.0187(11) 0.3690(10) 0.2605(12) 0.127(8) Uani 1 1 d D U . . .
H11A H -0.013184 0.381136 0.303297 0.152 Uiso 1 1 calc R U . . .
H11B H -0.025518 0.385730 0.219845 0.152 Uiso 1 1 calc R U . . .
C12 C 0.0250(17) 0.2946(9) 0.2559(16) 0.156(11) Uani 1 1 d D U . . .
H12A H -0.043478 0.275841 0.254983 0.234 Uiso 1 1 calc R U . . .
H12B H 0.055174 0.282307 0.213107 0.234 Uiso 1 1 calc R U . . .
H12C H 0.067505 0.277714 0.296544 0.234 Uiso 1 1 calc R U . . .
C13 C 0.2214(8) 0.2505(5) 0.4670(6) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.2337(8) 0.2705(4) 0.5457(5) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.1675(9) 0.2545(6) 0.5954(7) 0.056(3) Uani 1 1 d . . . . .
H15A H 0.109153 0.228175 0.582893 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1879(10) 0.2774(7) 0.6638(7) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.142728 0.268082 0.698116 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2786(9) 0.3152(5) 0.6811(5) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.294824 0.330673 0.727427 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3416(7) 0.3288(4) 0.6302(5) 0.0335(18) Uani 1 1 d . . . . .
C19 C 0.4410(7) 0.3698(4) 0.6383(4) 0.0307(17) Uani 1 1 d . . . . .
C20 C 0.7252(8) 0.2700(5) 0.3655(5) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.8057(8) 0.3180(5) 0.3991(5) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.9041(9) 0.3024(5) 0.4249(7) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.928856 0.258752 0.421587 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9675(9) 0.3527(6) 0.4566(7) 0.060(3) Uani 1 1 d . . . . .
H23A H 1.035035 0.342699 0.475200 0.072 Uiso 1 1 calc R U . . .
C24 C 0.9304(8) 0.4169(5) 0.4605(7) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.972253 0.451139 0.480724 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8283(7) 0.4295(4) 0.4332(5) 0.0358(19) Uani 1 1 d . . . . .
C26 C 0.7736(7) 0.4972(4) 0.4346(5) 0.0335(18) Uani 1 1 d . . . . .
C27 C 0.3467(8) 0.4681(5) 0.1891(5) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.3134(8) 0.5369(5) 0.2124(5) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.2984(11) 0.5933(6) 0.1708(6) 0.064(3) Uani 1 1 d . . . . .
H29A H 0.305207 0.591592 0.122097 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2732(12) 0.6524(6) 0.2026(7) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.262159 0.690949 0.175068 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2640(10) 0.6552(5) 0.2743(6) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.247908 0.695427 0.295702 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2792(7) 0.5968(4) 0.3146(5) 0.0328(18) Uani 1 1 d . . . . .
C33 C 0.2769(7) 0.5906(4) 0.3936(4) 0.0321(18) Uani 1 1 d . . . . .
C34 C 0.4146(11) 0.2957(6) 0.3077(7) 0.068(4) Uani 1 1 d D U . . .
H34A H 0.464162 0.260318 0.317726 0.102 Uiso 1 1 calc R U . . .
H34B H 0.345829 0.278966 0.312085 0.102 Uiso 1 1 calc R U . . .
H34C H 0.418820 0.311919 0.260091 0.102 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 0.0181 0.0091 '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'
Na Na 0.1353 0.1239 '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'
H H 0.0000 0.0000 '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
O3 Sn1 C1 173.3(4) . .
O3 Sn1 O1 84.1(2) . .
C1 Sn1 O1 90.2(4) . .
O3 Sn1 O5 89.0(2) . .
C1 Sn1 O5 94.1(4) . .
O1 Sn1 O5 147.6(2) . .
O3 Sn1 O8 84.4(2) . .
C1 Sn1 O8 97.0(4) . .
O1 Sn1 O8 71.7(2) . .
O5 Sn1 O8 139.1(2) . .
O3 Sn1 N1 86.0(2) . .
C1 Sn1 N1 100.6(4) . .
O1 Sn1 N1 140.7(2) . .
O5 Sn1 N1 69.8(2) . .
O8 Sn1 N1 69.5(2) . .
O3 Sn1 O4 72.7(2) . .
C1 Sn1 O4 102.1(4) . .
O1 Sn1 O4 69.0(2) . .
O5 Sn1 O4 78.8(2) . .
O8 Sn1 O4 135.9(2) . .
N1 Sn1 O4 142.1(2) . .
O3 Sn1 Na1 44.51(16) . .
C1 Sn1 Na1 131.5(4) . .
O1 Sn1 Na1 45.31(14) . .
O5 Sn1 Na1 133.22(17) . .
O8 Sn1 Na1 56.73(15) . .
N1 Sn1 Na1 105.14(16) . .
O4 Sn1 Na1 81.32(13) . .
O1 Sn2 C5 173.2(3) . .
O1 Sn2 O2 82.3(2) . .
C5 Sn2 O2 92.3(3) . .
O1 Sn2 O12 85.3(2) . .
C5 Sn2 O12 97.3(4) . .
O2 Sn2 O12 73.5(2) . .
O1 Sn2 O9 90.5(2) . .
C5 Sn2 O9 91.5(4) . .
O2 Sn2 O9 144.9(2) . .
O12 Sn2 O9 140.3(2) . .
O1 Sn2 N2 84.6(2) . .
C5 Sn2 N2 102.2(3) . .
O2 Sn2 N2 141.9(2) . .
O12 Sn2 N2 69.9(2) . .
O9 Sn2 N2 70.4(2) . .
O1 Sn2 O4 71.7(2) . .
C5 Sn2 O4 102.5(3) . .
O2 Sn2 O4 68.95(19) . .
O12 Sn2 O4 137.9(2) . .
O9 Sn2 O4 76.2(2) . .
N2 Sn2 O4 138.6(2) . .
O1 Sn2 Na1 44.68(15) . .
C5 Sn2 Na1 132.1(3) . .
O2 Sn2 Na1 43.74(14) . .
O12 Sn2 Na1 58.28(17) . .
O9 Sn2 Na1 134.49(19) . .
N2 Sn2 Na1 105.43(17) . .
O4 Sn2 Na1 81.22(13) . .
O2 Sn3 C9 174.2(3) . .
O2 Sn3 O3 83.1(2) . .
C9 Sn3 O3 92.2(3) . .
O2 Sn3 O16 84.2(2) . .
C9 Sn3 O16 97.6(4) . .
O3 Sn3 O16 71.25(19) . .
O2 Sn3 O13 89.0(2) . .
C9 Sn3 O13 93.2(4) . .
O3 Sn3 O13 147.2(2) . .
O16 Sn3 O13 139.6(2) . .
O2 Sn3 N3 85.2(2) . .
C9 Sn3 N3 100.5(3) . .
O3 Sn3 N3 140.0(2) . .
O16 Sn3 N3 69.6(2) . .
O13 Sn3 N3 70.2(2) . .
O2 Sn3 O4 73.3(2) . .
C9 Sn3 O4 102.0(3) . .
O3 Sn3 O4 70.07(19) . .
O16 Sn3 O4 137.0(2) . .
O13 Sn3 O4 77.2(2) . .
N3 Sn3 O4 141.1(2) . .
O2 Sn3 Na1 42.85(16) . .
C9 Sn3 Na1 134.2(3) . .
O3 Sn3 Na1 45.72(15) . .
O16 Sn3 Na1 57.31(15) . .
O13 Sn3 Na1 131.46(19) . .
N3 Sn3 Na1 103.91(18) . .
O4 Sn3 Na1 82.07(14) . .
O2 Na1 O2 180.0 3_666 .
O2 Na1 O1 113.56(17) 3_666 .
O2 Na1 O1 66.44(17) . .
O2 Na1 O1 66.44(17) 3_666 3_666
O2 Na1 O1 113.56(17) . 3_666
O1 Na1 O1 180.0 . 3_666
O2 Na1 O3 112.72(17) 3_666 .
O2 Na1 O3 67.28(17) . .
O1 Na1 O3 67.18(17) . .
O1 Na1 O3 112.82(17) 3_666 .
O2 Na1 O3 67.28(17) 3_666 3_666
O2 Na1 O3 112.71(17) . 3_666
O1 Na1 O3 112.82(17) . 3_666
O1 Na1 O3 67.18(17) 3_666 3_666
O3 Na1 O3 180.0 . 3_666
O2 Na1 Sn3 146.73(12) 3_666 .
O2 Na1 Sn3 33.27(12) . .
O1 Na1 Sn3 74.28(13) . .
O1 Na1 Sn3 105.72(13) 3_666 .
O3 Na1 Sn3 38.02(11) . .
O3 Na1 Sn3 141.97(11) 3_666 .
O2 Na1 Sn3 33.27(12) 3_666 3_666
O2 Na1 Sn3 146.73(12) . 3_666
O1 Na1 Sn3 105.72(13) . 3_666
O1 Na1 Sn3 74.28(13) 3_666 3_666
O3 Na1 Sn3 141.97(11) . 3_666
O3 Na1 Sn3 38.03(11) 3_666 3_666
Sn3 Na1 Sn3 180.0 . 3_666
O2 Na1 Sn2 37.57(12) 3_666 3_666
O2 Na1 Sn2 142.43(12) . 3_666
O1 Na1 Sn2 146.63(12) . 3_666
O1 Na1 Sn2 33.37(12) 3_666 3_666
O3 Na1 Sn2 104.35(12) . 3_666
O3 Na1 Sn2 75.65(12) 3_666 3_666
Sn3 Na1 Sn2 119.968(13) . 3_666
Sn3 Na1 Sn2 60.031(12) 3_666 3_666
O2 Na1 Sn2 142.43(12) 3_666 .
O2 Na1 Sn2 37.57(12) . .
O1 Na1 Sn2 33.37(12) . .
O1 Na1 Sn2 146.63(12) 3_666 .
O3 Na1 Sn2 75.65(12) . .
O3 Na1 Sn2 104.35(12) 3_666 .
Sn3 Na1 Sn2 60.032(12) . .
Sn3 Na1 Sn2 119.969(13) 3_666 .
Sn2 Na1 Sn2 180.000(14) 3_666 .
O2 Na1 Sn1 105.33(12) 3_666 .
O2 Na1 Sn1 74.67(12) . .
O1 Na1 Sn1 37.78(12) . .
O1 Na1 Sn1 142.22(12) 3_666 .
O3 Na1 Sn1 33.58(12) . .
O3 Na1 Sn1 146.42(12) 3_666 .
Sn3 Na1 Sn1 59.910(12) . .
Sn3 Na1 Sn1 120.090(12) 3_666 .
Sn2 Na1 Sn1 119.528(12) 3_666 .
Sn2 Na1 Sn1 60.471(12) . .
O2 Na1 Sn1 74.67(12) 3_666 3_666
O2 Na1 Sn1 105.33(12) . 3_666
O1 Na1 Sn1 142.22(12) . 3_666
O1 Na1 Sn1 37.78(12) 3_666 3_666
O3 Na1 Sn1 146.42(12) . 3_666
O3 Na1 Sn1 33.58(12) 3_666 3_666
Sn3 Na1 Sn1 120.090(12) . 3_666
Sn3 Na1 Sn1 59.910(12) 3_666 3_666
Sn2 Na1 Sn1 60.472(12) 3_666 3_666
Sn2 Na1 Sn1 119.528(12) . 3_666
Sn1 Na1 Sn1 180.0 . 3_666
Sn2 O1 Sn1 117.2(3) . .
Sn2 O1 Na1 102.0(2) . .
Sn1 O1 Na1 96.91(19) . .
Sn3 O2 Sn2 115.6(2) . .
Sn3 O2 Na1 103.9(2) . .
Sn2 O2 Na1 98.7(2) . .
Sn1 O3 Sn3 114.8(2) . .
Sn1 O3 Na1 101.9(2) . .
Sn3 O3 Na1 96.26(19) . .
C34 O4 Sn3 117.5(7) . .
C34 O4 Sn1 115.9(6) . .
Sn3 O4 Sn1 101.6(2) . .
C34 O4 Sn2 117.3(7) . .
Sn3 O4 Sn2 100.7(2) . .
Sn1 O4 Sn2 101.2(2) . .
C13 O5 Sn1 122.3(6) . .
C19 O8 Sn1 122.3(5) . .
C20 O9 Sn2 121.5(6) . .
C26 O12 Sn2 122.3(5) . .
C27 O13 Sn3 121.4(6) . .
C33 O16 Sn3 122.3(5) . .
C14 N1 C18 119.9(8) . .
C14 N1 Sn1 120.0(6) . .
C18 N1 Sn1 120.1(6) . .
C25 N2 C21 119.7(8) . .
C25 N2 Sn2 120.3(6) . .
C21 N2 Sn2 119.8(6) . .
C32 N3 C28 121.5(7) . .
C32 N3 Sn3 119.4(5) . .
C28 N3 Sn3 119.0(6) . .
C2B C1 Sn1 121.6(12) . .
C2 C1 Sn1 116.6(13) . .
C2 C1 H1A 108.1 . .
Sn1 C1 H1A 108.1 . .
C2 C1 H1B 108.1 . .
Sn1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C2B C1 H1C 106.9 . .
Sn1 C1 H1C 106.9 . .
C2B C1 H1D 106.9 . .
Sn1 C1 H1D 106.9 . .
H1C C1 H1D 106.7 . .
C1 C2 C3 109.2(18) . .
C1 C2 H2A 109.8 . .
C3 C2 H2A 109.8 . .
C1 C2 H2B 109.8 . .
C3 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
C4 C3 C2 108.1(18) . .
C4 C3 H3A 110.1 . .
C2 C3 H3A 110.1 . .
C4 C3 H3B 110.1 . .
C2 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C2B C3B 110.6(16) . .
C1 C2B H2C 109.5 . .
C3B C2B H2C 109.5 . .
C1 C2B H2D 109.5 . .
C3B C2B H2D 109.5 . .
H2C C2B H2D 108.1 . .
C4B C3B C2B 109.7(18) . .
C4B C3B H3C 109.7 . .
C2B C3B H3C 109.7 . .
C4B C3B H3D 109.7 . .
C2B C3B H3D 109.7 . .
H3C C3B H3D 108.2 . .
C3B C4B H4D 109.5 . .
C3B C4B H4E 109.5 . .
H4D C4B H4E 109.5 . .
C3B C4B H4F 109.5 . .
H4D C4B H4F 109.5 . .
H4E C4B H4F 109.5 . .
C6 C5 Sn2 119.9(9) . .
C6 C5 H5A 107.3 . .
Sn2 C5 H5A 107.3 . .
C6 C5 H5B 107.3 . .
Sn2 C5 H5B 107.3 . .
H5A C5 H5B 106.9 . .
C7 C6 C5 110.5(13) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8B C7 C6 108(2) . .
C8 C7 C6 108(2) . .
C8 C7 H7A 110.1 . .
C6 C7 H7A 110.1 . .
C8 C7 H7B 110.1 . .
C6 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
C8B C7 H7C 110.2 . .
C6 C7 H7C 110.2 . .
C8B C7 H7D 110.2 . .
C6 C7 H7D 110.2 . .
H7C C7 H7D 108.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C8B H8D 109.5 . .
C7 C8B H8E 109.5 . .
H8D C8B H8E 109.5 . .
C7 C8B H8F 109.5 . .
H8D C8B H8F 109.5 . .
H8E C8B H8F 109.5 . .
C10 C9 Sn3 116.8(8) . .
C10 C9 H9A 108.1 . .
Sn3 C9 H9A 108.1 . .
C10 C9 H9B 108.1 . .
Sn3 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C11 C10 C9 111.3(12) . .
C11 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 112.5(15) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O6 C13 O5 126.2(10) . .
O6 C13 C14 118.6(10) . .
O5 C13 C14 115.2(8) . .
N1 C14 C15 121.4(9) . .
N1 C14 C13 112.5(8) . .
C15 C14 C13 126.1(9) . .
C14 C15 C16 119.4(10) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C15 C16 C17 118.6(11) . .
C15 C16 H16A 120.7 . .
C17 C16 H16A 120.7 . .
C18 C17 C16 119.4(10) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
N1 C18 C17 121.2(9) . .
N1 C18 C19 111.8(8) . .
C17 C18 C19 127.0(8) . .
O7 C19 O8 125.6(8) . .
O7 C19 C18 118.3(8) . .
O8 C19 C18 116.0(7) . .
O10 C20 O9 124.5(10) . .
O10 C20 C21 119.4(10) . .
O9 C20 C21 116.0(8) . .
N2 C21 C22 121.5(9) . .
N2 C21 C20 112.2(8) . .
C22 C21 C20 126.3(9) . .
C21 C22 C23 118.9(10) . .
C21 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
C24 C23 C22 119.9(10) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 118.2(10) . .
C23 C24 H24A 120.9 . .
C25 C24 H24A 120.9 . .
N2 C25 C24 121.7(9) . .
N2 C25 C26 113.0(8) . .
C24 C25 C26 125.3(9) . .
O11 C26 O12 125.7(8) . .
O11 C26 C25 119.9(8) . .
O12 C26 C25 114.3(7) . .
O13 C27 O14 124.9(9) . .
O13 C27 C28 117.0(8) . .
O14 C27 C28 117.9(9) . .
N3 C28 C29 120.5(9) . .
N3 C28 C27 112.3(7) . .
C29 C28 C27 127.1(9) . .
C28 C29 C30 118.6(10) . .
C28 C29 H29A 120.7 . .
C30 C29 H29A 120.7 . .
C31 C30 C29 120.8(10) . .
C31 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C30 C31 C32 118.9(10) . .
C30 C31 H31A 120.5 . .
C32 C31 H31A 120.5 . .
N3 C32 C31 119.6(9) . .
N3 C32 C33 113.7(7) . .
C31 C32 C33 126.6(9) . .
O15 C33 O16 124.7(8) . .
O15 C33 C32 120.2(8) . .
O16 C33 C32 114.8(7) . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O3 2.033(5) .
Sn1 C1 2.143(10) .
Sn1 O1 2.219(5) .
Sn1 O5 2.238(6) .
Sn1 O8 2.245(6) .
Sn1 N1 2.278(7) .
Sn1 O4 2.324(6) .
Sn1 Na1 3.5962(5) .
Sn2 O1 2.014(5) .
Sn2 C5 2.123(10) .
Sn2 O2 2.210(5) .
Sn2 O12 2.233(6) .
Sn2 O9 2.234(6) .
Sn2 N2 2.251(8) .
Sn2 O4 2.356(6) .
Sn2 Na1 3.5834(5) .
Sn3 O2 2.021(5) .
Sn3 C9 2.143(9) .
Sn3 O3 2.217(5) .
Sn3 O16 2.238(5) .
Sn3 O13 2.243(7) .
Sn3 N3 2.270(7) .
Sn3 O4 2.298(5) .
Sn3 Na1 3.5775(5) .
Na1 O2 2.506(6) 3_666
Na1 O2 2.506(6) .
Na1 O1 2.576(5) .
Na1 O1 2.576(5) 3_666
Na1 O3 2.576(6) .
Na1 O3 2.576(6) 3_666
O4 C34 1.513(10) .
O5 C13 1.270(12) .
O6 C13 1.223(12) .
O7 C19 1.239(11) .
O8 C19 1.262(11) .
O9 C20 1.278(12) .
O10 C20 1.228(11) .
O11 C26 1.232(11) .
O12 C26 1.272(11) .
O13 C27 1.247(12) .
O14 C27 1.258(12) .
O15 C33 1.231(10) .
O16 C33 1.278(10) .
N1 C14 1.334(12) .
N1 C18 1.351(11) .
N2 C25 1.325(12) .
N2 C21 1.360(11) .
N3 C32 1.337(11) .
N3 C28 1.350(11) .
C1 C2B 1.482(17) .
C1 C2 1.511(19) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 C3 1.526(19) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.51(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C2B C3B 1.533(18) .
C2B H2C 0.9700 .
C2B H2D 0.9700 .
C3B C4B 1.50(2) .
C3B H3C 0.9700 .
C3B H3D 0.9700 .
C4B H4D 0.9600 .
C4B H4E 0.9600 .
C4B H4F 0.9600 .
C5 C6 1.508(16) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.56(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8B 1.493(19) .
C7 C8 1.485(19) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C7 H7D 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C8B H8D 0.9600 .
C8B H8E 0.9600 .
C8B H8F 0.9600 .
C9 C10 1.519(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.504(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.487(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.529(13) .
C14 C15 1.365(15) .
C15 C16 1.369(18) .
C15 H15A 0.9300 .
C16 C17 1.405(16) .
C16 H16A 0.9300 .
C17 C18 1.344(13) .
C17 H17A 0.9300 .
C18 C19 1.518(12) .
C20 C21 1.508(14) .
C21 C22 1.354(15) .
C22 C23 1.393(17) .
C22 H22A 0.9300 .
C23 C24 1.370(15) .
C23 H23A 0.9300 .
C24 C25 1.392(14) .
C24 H24A 0.9300 .
C25 C26 1.525(12) .
C27 C28 1.513(13) .
C28 C29 1.374(14) .
C29 C30 1.374(17) .
C29 H29A 0.9300 .
C30 C31 1.368(16) .
C30 H30A 0.9300 .
C31 C32 1.394(12) .
C31 H31A 0.9300 .
C32 C33 1.495(11) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
