#------------------------------------------------------------------------------
#$Date: 2019-08-13 03:22:53 +0300 (Tue, 13 Aug 2019) $
#$Revision: 217500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552186.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_1552186
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            'C166 H304 N12 O94 Sn26'
_chemical_formula_weight         7058.13
_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
_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                99.647(2)
_cell_angle_beta                 94.408(3)
_cell_angle_gamma                105.134(2)
_cell_formula_units_Z            1
_cell_length_a                   16.080(3)
_cell_length_b                   16.408(3)
_cell_length_c                   26.664(5)
_cell_measurement_reflns_used    17394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5437
_cell_measurement_theta_min      2.3889
_cell_volume                     6641(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70960
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.389
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3436
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         30189
_refine_ls_number_restraints     3083
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18192
_reflns_number_total             30189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02503k2.cif
_cod_data_source_block           x_sq_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1552186
_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, -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 0.47580(3) 0.40305(3) 0.00574(2) 0.03707(11) Uani 1 1 d . . . . .
Sn2 Sn 0.48565(3) 0.55893(3) 0.12530(2) 0.03685(11) Uani 1 1 d . . . . .
Sn3 Sn 0.44685(3) 0.35736(3) 0.13932(2) 0.04445(12) Uani 1 1 d . . . . .
Sn4 Sn 0.45909(3) 0.51593(3) 0.25558(2) 0.04847(13) Uani 1 1 d . . . . .
Sn5 Sn 0.54506(3) 0.76278(3) 0.11638(2) 0.04611(12) Uani 1 1 d . . . . .
Sn6 Sn 0.65321(3) 0.43089(3) 0.11985(2) 0.04231(12) Uani 1 1 d . . . . .
Sn7 Sn 0.50925(4) 0.72069(3) 0.24430(2) 0.05179(14) Uani 1 1 d . . . . .
Sn8 Sn 0.71413(3) 0.68081(3) 0.10531(2) 0.04406(12) Uani 1 1 d . . . . .
Sn9 Sn 0.67818(4) 0.64486(4) 0.30048(2) 0.05782(15) Uani 1 1 d . . . . .
Sn10 Sn 0.60735(3) 0.41191(3) 0.25284(2) 0.05109(13) Uani 1 1 d . . . . .
Sn11 Sn 0.85982(3) 0.72021(4) 0.23179(2) 0.05971(15) Uani 1 1 d . . . . .
Sn12 Sn 0.70760(4) 0.82005(3) 0.22860(2) 0.05802(15) Uani 1 1 d . . . . .
Sn13 Sn 0.80914(3) 0.51347(4) 0.24430(2) 0.05625(14) Uani 1 1 d . . . . .
O1 O 0.4850(3) 0.2884(2) -0.03607(14) 0.0442(11) Uani 1 1 d . . . . .
O2 O 0.3514(3) 0.3817(3) -0.02937(15) 0.0446(11) Uani 1 1 d . . . . .
O3 O 0.4219(3) 0.3320(2) 0.05790(15) 0.0423(11) Uani 1 1 d . . . . .
O4 O 0.4723(3) 0.5209(2) 0.04598(13) 0.0345(10) Uani 1 1 d . . . . .
O5 O 0.5996(3) 0.4156(3) 0.04128(14) 0.0399(10) Uani 1 1 d . . . . .
O6 O 0.3792(3) 0.4557(3) 0.13113(15) 0.0441(11) Uani 1 1 d . . . . .
O7 O 0.5436(3) 0.4667(2) 0.13275(14) 0.0377(10) Uani 1 1 d . . . . .
O8 O 0.5584(3) 0.3147(3) 0.13059(16) 0.0499(12) Uani 1 1 d . . . . .
O9 O 0.4276(3) 0.6581(3) 0.11906(15) 0.0451(11) Uani 1 1 d . . . . .
O10 O 0.6768(3) 0.7987(3) 0.10461(16) 0.0497(12) Uani 1 1 d . . . . .
O11 O 0.5900(3) 0.6559(2) 0.12148(14) 0.0391(10) Uani 1 1 d . . . . .
O12 O 0.7238(3) 0.5593(3) 0.11872(16) 0.0495(12) Uani 1 1 d . . . . .
O13 O 0.6887(3) 0.4529(3) 0.19867(15) 0.0486(12) Uani 1 1 d . . . . .
O14 O 0.4882(3) 0.5967(3) 0.20213(14) 0.0425(11) Uani 1 1 d . . . . .
O15 O 0.5785(3) 0.7936(3) 0.19550(15) 0.0532(12) Uani 1 1 d . . . . .
O16 O 0.7575(3) 0.7302(3) 0.18372(15) 0.0500(12) Uani 1 1 d . . . . .
O17 O 0.4827(3) 0.4033(3) 0.21770(15) 0.0488(12) Uani 1 1 d . . . . .
O18 O 0.8682(3) 0.5959(3) 0.19316(17) 0.0590(13) Uani 1 1 d . . . . .
O19 O 0.7298(3) 0.4743(3) 0.29965(17) 0.0601(14) Uani 1 1 d . . . . .
O20 O 0.4931(3) 0.6430(3) 0.30128(16) 0.0571(13) Uani 1 1 d . . . . .
O21 O 0.7748(3) 0.6281(3) 0.26142(16) 0.0558(13) Uani 1 1 d . . . . .
O22 O 0.6384(3) 0.7239(3) 0.26276(15) 0.0503(12) Uani 1 1 d . . . . .
O23 O 0.5914(3) 0.5332(3) 0.27378(17) 0.0534(12) Uani 1 1 d . . . . .
O24 O 0.8123(3) 0.8086(3) 0.27954(17) 0.0660(15) Uani 1 1 d . . . . .
O25 O 0.5567(4) 0.4004(3) 0.32742(18) 0.0682(15) Uani 1 1 d . . . . .
O26 O 0.4557(3) 0.4711(4) 0.32875(18) 0.0649(15) Uani 1 1 d . . . . .
O27 O 0.9140(4) 0.5817(4) 0.3087(2) 0.0801(18) Uani 1 1 d D . . . .
O28 O 0.9461(3) 0.7194(4) 0.2990(2) 0.0783(18) Uani 1 1 d D . . . .
O29 O 0.5455(4) 0.8314(4) 0.3074(2) 0.0766(17) Uani 1 1 d D U . . .
O30 O 0.6795(4) 0.9025(3) 0.2980(2) 0.0762(16) Uani 1 1 d D U . . .
O31 O 0.4388(5) 0.3568(6) 0.5403(3) 0.156(3) Uani 1 1 d . U . . .
N1 N 0.4521(6) 0.3741(7) 0.4931(3) 0.127(4) Uani 1 1 d . . . . .
C17 C 0.4889(5) 0.8672(5) 0.1118(3) 0.073(2) Uani 1 1 d D U . . .
H17A H 0.497573 0.902766 0.145721 0.088 Uiso 0.473(7) 1 calc R U P A 1
H17B H 0.520489 0.902330 0.089766 0.088 Uiso 0.473(7) 1 calc R U P A 1
H17C H 0.509241 0.909361 0.143393 0.088 Uiso 0.527(7) 1 calc R U P A 2
H17D H 0.511842 0.894468 0.084235 0.088 Uiso 0.527(7) 1 calc R U P A 2
C21 C 0.7510(6) 0.3698(7) 0.0960(3) 0.097(3) Uani 1 1 d D . . . .
H21A H 0.769545 0.347450 0.125030 0.116 Uiso 0.473(7) 1 calc R U P A 1
H21B H 0.721463 0.320247 0.069478 0.116 Uiso 0.473(7) 1 calc R U P A 1
H21C H 0.772750 0.397303 0.068270 0.116 Uiso 0.527(7) 1 calc R U P A 2
H21D H 0.797482 0.391138 0.124335 0.116 Uiso 0.527(7) 1 calc R U P A 2
C25 C 0.3851(5) 0.7410(6) 0.2330(3) 0.086(3) Uani 1 1 d D U . . .
H25A H 0.391587 0.794139 0.220362 0.104 Uiso 0.457(3) 1 calc R U P B 1
H25B H 0.349276 0.694659 0.206411 0.104 Uiso 0.457(3) 1 calc R U P B 1
H25C H 0.379178 0.755885 0.199467 0.104 Uiso 0.543(3) 1 calc R U P B 2
H25D H 0.342668 0.685991 0.231152 0.104 Uiso 0.543(3) 1 calc R U P B 2
C29 C 0.8358(5) 0.7220(5) 0.0743(3) 0.075(3) Uani 1 1 d D U . . .
H29C H 0.825538 0.740569 0.042226 0.090 Uiso 0.457(3) 1 calc R U P B 1
H29D H 0.875532 0.769967 0.098165 0.090 Uiso 0.457(3) 1 calc R U P B 1
H29A H 0.820981 0.730431 0.039900 0.090 Uiso 0.543(3) 1 calc R U P B 2
H29B H 0.866461 0.778324 0.094416 0.090 Uiso 0.543(3) 1 calc R U P B 2
C33 C 0.7098(7) 0.6782(8) 0.3812(3) 0.130(4) Uani 1 1 d D U . . .
H33A H 0.657199 0.676048 0.397085 0.157 Uiso 0.457(3) 1 calc R U P B 1
H33B H 0.736337 0.636993 0.393004 0.157 Uiso 0.457(3) 1 calc R U P B 1
H33C H 0.693592 0.730656 0.392502 0.157 Uiso 0.543(3) 1 calc R U P B 2
H33D H 0.672454 0.633478 0.395372 0.157 Uiso 0.543(3) 1 calc R U P B 2
C37 C 0.6111(6) 0.2811(5) 0.2452(4) 0.094(3) Uani 1 1 d D U . . .
H37C H 0.641481 0.267908 0.216239 0.112 Uiso 0.473(7) 1 calc R U P A 1
H37D H 0.644843 0.275808 0.275669 0.112 Uiso 0.473(7) 1 calc R U P A 1
H37A H 0.611930 0.257829 0.209409 0.112 Uiso 0.543(3) 1 calc R U P B 2
H37B H 0.664373 0.279567 0.264264 0.112 Uiso 0.543(3) 1 calc R U P B 2
C41 C 0.9703(6) 0.7930(6) 0.2042(4) 0.102(3) Uani 1 1 d D U . . .
H41C H 1.021438 0.777179 0.215962 0.122 Uiso 0.457(3) 1 calc R U P B 1
H41D H 0.962370 0.780406 0.167003 0.122 Uiso 0.457(3) 1 calc R U P B 1
H41A H 1.006400 0.755350 0.194650 0.122 Uiso 0.543(3) 1 calc R U P B 2
H41B H 0.950298 0.809298 0.173096 0.122 Uiso 0.543(3) 1 calc R U P B 2
C49 C 0.8791(6) 0.4183(6) 0.2300(3) 0.089(3) Uani 1 1 d D . . . .
H49A H 0.839759 0.367121 0.208432 0.106 Uiso 0.457(3) 1 calc R U P B 1
H49B H 0.925278 0.439922 0.210137 0.106 Uiso 0.457(3) 1 calc R U P B 1
H49C H 0.859137 0.386086 0.195250 0.106 Uiso 0.543(3) 1 calc R U P B 2
H49D H 0.939985 0.448479 0.231036 0.106 Uiso 0.543(3) 1 calc R U P B 2
C53 C 0.5010(6) 0.4293(6) 0.3472(3) 0.071(2) Uani 1 1 d . U . . .
C54 C 0.4837(6) 0.4104(6) 0.4001(3) 0.078(2) Uani 1 1 d . U . . .
C55 C 0.4210(6) 0.4376(6) 0.4248(3) 0.095(3) Uani 1 1 d . U . . .
H55A H 0.387502 0.467144 0.409323 0.114 Uiso 1 1 calc R U . . .
C56 C 0.4085(7) 0.4206(7) 0.4731(4) 0.109(3) Uani 1 1 d . U . . .
H56A H 0.369158 0.441953 0.491350 0.131 Uiso 1 1 calc R U . . .
C57 C 0.5135(7) 0.3456(7) 0.4698(4) 0.105(3) Uani 1 1 d . U . . .
H57A H 0.544671 0.314177 0.485370 0.126 Uiso 1 1 calc R U . . .
C58 C 0.5286(6) 0.3642(6) 0.4226(3) 0.095(3) Uani 1 1 d . U . . .
H58A H 0.570290 0.344684 0.405710 0.114 Uiso 1 1 calc R U . . .
C59 C 0.9514(6) 0.6602(7) 0.3211(4) 0.101(3) Uani 1 1 d D U . . .
C72 C 0.6121(8) 0.8885(7) 0.3193(4) 0.118(3) Uani 1 1 d D U . . .
C9 C 0.3418(5) 0.2471(6) 0.1455(4) 0.100(3) Uani 1 1 d D U . . .
H9A H 0.360120 0.195007 0.138261 0.120 Uiso 0.528(9) 1 calc R U P C 1
H9B H 0.326126 0.253498 0.180076 0.120 Uiso 0.528(9) 1 calc R U P C 1
H9C H 0.338689 0.199279 0.117898 0.120 Uiso 0.472(9) 1 calc R U P C 2
H9D H 0.352018 0.229504 0.177843 0.120 Uiso 0.472(9) 1 calc R U P C 2
C10 C 0.2577(12) 0.2402(15) 0.1045(9) 0.196(7) Uani 0.528(9) 1 d D U P C 1
H10A H 0.244740 0.295319 0.108401 0.235 Uiso 0.528(9) 1 calc R U P C 1
H10B H 0.270687 0.225480 0.069728 0.235 Uiso 0.528(9) 1 calc R U P C 1
C11 C 0.1788(11) 0.1710(16) 0.1139(9) 0.172(6) Uani 0.528(9) 1 d D U P C 1
H11A H 0.143165 0.197617 0.135291 0.206 Uiso 0.528(9) 1 calc R U P C 1
H11B H 0.198132 0.130900 0.131677 0.206 Uiso 0.528(9) 1 calc R U P C 1
C12 C 0.1220(14) 0.1197(15) 0.0589(9) 0.218(9) Uani 0.528(9) 1 d D U P C 1
H12A H 0.072633 0.076270 0.064686 0.327 Uiso 0.528(9) 1 calc R U P C 1
H12B H 0.102672 0.159551 0.041704 0.327 Uiso 0.528(9) 1 calc R U P C 1
H12C H 0.157481 0.093027 0.038101 0.327 Uiso 0.528(9) 1 calc R U P C 1
C10B C 0.2565(11) 0.2717(15) 0.1425(12) 0.173(7) Uani 0.472(9) 1 d D U P C 2
H10C H 0.234871 0.267133 0.106824 0.208 Uiso 0.472(9) 1 calc R U P C 2
H10D H 0.266641 0.331005 0.159751 0.208 Uiso 0.472(9) 1 calc R U P C 2
C11B C 0.1893(12) 0.2138(19) 0.1670(11) 0.193(7) Uani 0.472(9) 1 d D U P C 2
H11C H 0.198202 0.232439 0.204012 0.232 Uiso 0.472(9) 1 calc R U P C 2
H11D H 0.191908 0.154692 0.158776 0.232 Uiso 0.472(9) 1 calc R U P C 2
C12B C 0.0994(12) 0.2223(19) 0.1436(12) 0.226(10) Uani 0.472(9) 1 d D U P C 2
H12D H 0.053035 0.186854 0.157555 0.339 Uiso 0.472(9) 1 calc R U P C 2
H12E H 0.098329 0.281239 0.151907 0.339 Uiso 0.472(9) 1 calc R U P C 2
H12F H 0.092076 0.204008 0.106971 0.339 Uiso 0.472(9) 1 calc R U P C 2
C13 C 0.3196(5) 0.4852(6) 0.2469(3) 0.092(3) Uani 1 1 d D U . . .
H13A H 0.302119 0.527769 0.230661 0.111 Uiso 0.457(3) 1 calc R U P B 1
H13B H 0.296260 0.429805 0.224004 0.111 Uiso 0.457(3) 1 calc R U P B 1
H13C H 0.300377 0.497058 0.214232 0.111 Uiso 0.543(3) 1 calc R U P B 2
H13D H 0.296759 0.423804 0.245329 0.111 Uiso 0.543(3) 1 calc R U P B 2
C14 C 0.2795(13) 0.482(2) 0.2955(8) 0.134(6) Uani 0.457(3) 1 d D U P B 1
H14A H 0.309299 0.533275 0.320512 0.161 Uiso 0.457(3) 1 calc R U P B 1
H14B H 0.288638 0.432813 0.308932 0.161 Uiso 0.457(3) 1 calc R U P B 1
C15 C 0.1843(12) 0.4742(19) 0.2899(8) 0.134(6) Uani 0.457(3) 1 d D U P B 1
H15A H 0.150308 0.415236 0.276324 0.161 Uiso 0.457(3) 1 calc R U P B 1
H15B H 0.170286 0.511044 0.267598 0.161 Uiso 0.457(3) 1 calc R U P B 1
C16 C 0.1680(16) 0.505(2) 0.3474(9) 0.183(9) Uani 0.457(3) 1 d D U P B 1
H16A H 0.107857 0.502926 0.348084 0.275 Uiso 0.457(3) 1 calc R U P B 1
H16B H 0.183327 0.468333 0.368660 0.275 Uiso 0.457(3) 1 calc R U P B 1
H16C H 0.203138 0.563344 0.360007 0.275 Uiso 0.457(3) 1 calc R U P B 1
C14B C 0.2787(11) 0.5323(14) 0.2886(7) 0.122(5) Uani 0.543(3) 1 d D U P B 2
H14C H 0.310765 0.592722 0.297545 0.147 Uiso 0.543(3) 1 calc R U P B 2
H14D H 0.280502 0.507745 0.319235 0.147 Uiso 0.543(3) 1 calc R U P B 2
C15B C 0.1849(11) 0.5228(17) 0.2681(8) 0.153(6) Uani 0.543(3) 1 d D U P B 2
H15C H 0.182898 0.557887 0.242431 0.184 Uiso 0.543(3) 1 calc R U P B 2
H15D H 0.155784 0.463243 0.252606 0.184 Uiso 0.543(3) 1 calc R U P B 2
C16B C 0.1409(13) 0.5524(17) 0.3136(9) 0.177(8) Uani 0.543(3) 1 d D U P B 2
H16D H 0.081408 0.547373 0.302205 0.266 Uiso 0.543(3) 1 calc R U P B 2
H16E H 0.143378 0.517179 0.338739 0.266 Uiso 0.543(3) 1 calc R U P B 2
H16F H 0.170363 0.611374 0.328612 0.266 Uiso 0.543(3) 1 calc R U P B 2
C18 C 0.3922(13) 0.8417(17) 0.0916(19) 0.138(7) Uani 0.473(7) 1 d D U P A 1
H18A H 0.382582 0.811108 0.056329 0.165 Uiso 0.473(7) 1 calc R U P A 1
H18B H 0.359375 0.803980 0.111939 0.165 Uiso 0.473(7) 1 calc R U P A 1
C19 C 0.3612(14) 0.9237(18) 0.0949(12) 0.139(7) Uani 0.473(7) 1 d D U P A 1
H19A H 0.398765 0.965154 0.078580 0.167 Uiso 0.473(7) 1 calc R U P A 1
H19B H 0.362365 0.950033 0.130443 0.167 Uiso 0.473(7) 1 calc R U P A 1
C20 C 0.2694(14) 0.8968(19) 0.0676(11) 0.179(9) Uani 0.473(7) 1 d D U P A 1
H20A H 0.248022 0.946472 0.068891 0.269 Uiso 0.473(7) 1 calc R U P A 1
H20B H 0.269149 0.871025 0.032488 0.269 Uiso 0.473(7) 1 calc R U P A 1
H20C H 0.232913 0.855973 0.084116 0.269 Uiso 0.473(7) 1 calc R U P A 1
C18B C 0.3930(11) 0.8474(16) 0.1032(17) 0.136(7) Uani 0.527(7) 1 d D U P A 2
H18C H 0.367096 0.808145 0.124781 0.163 Uiso 0.527(7) 1 calc R U P A 2
H18D H 0.371779 0.820265 0.067660 0.163 Uiso 0.527(7) 1 calc R U P A 2
C19B C 0.3679(13) 0.9344(15) 0.1167(11) 0.144(7) Uani 0.527(7) 1 d D U P A 2
H19C H 0.393147 0.965275 0.151061 0.172 Uiso 0.527(7) 1 calc R U P A 2
H19D H 0.385801 0.971231 0.092323 0.172 Uiso 0.527(7) 1 calc R U P A 2
C20B C 0.2691(13) 0.9015(17) 0.1126(11) 0.172(8) Uani 0.527(7) 1 d D U P A 2
H20D H 0.245241 0.949419 0.120098 0.259 Uiso 0.527(7) 1 calc R U P A 2
H20E H 0.246272 0.870155 0.078395 0.259 Uiso 0.527(7) 1 calc R U P A 2
H20F H 0.253547 0.864255 0.136571 0.259 Uiso 0.527(7) 1 calc R U P A 2
C26 C 0.3367(13) 0.7462(18) 0.2798(8) 0.121(5) Uani 0.457(3) 1 d D U P B 1
H26A H 0.328872 0.692944 0.292502 0.145 Uiso 0.457(3) 1 calc R U P B 1
H26B H 0.371707 0.792625 0.306664 0.145 Uiso 0.457(3) 1 calc R U P B 1
C27 C 0.2493(13) 0.7612(17) 0.2686(8) 0.122(6) Uani 0.457(3) 1 d D U P B 1
H27A H 0.220193 0.725683 0.235928 0.147 Uiso 0.457(3) 1 calc R U P B 1
H27B H 0.256633 0.820983 0.266354 0.147 Uiso 0.457(3) 1 calc R U P B 1
C28 C 0.1952(14) 0.739(2) 0.3104(11) 0.213(9) Uani 0.457(3) 1 d D U P B 1
H28A H 0.139492 0.748716 0.303090 0.319 Uiso 0.457(3) 1 calc R U P B 1
H28B H 0.187540 0.679713 0.312186 0.319 Uiso 0.457(3) 1 calc R U P B 1
H28C H 0.223889 0.774774 0.342536 0.319 Uiso 0.457(3) 1 calc R U P B 1
C26B C 0.3589(12) 0.8044(14) 0.2688(8) 0.142(6) Uani 0.543(3) 1 d D U P B 2
H26C H 0.403744 0.858705 0.274013 0.170 Uiso 0.543(3) 1 calc R U P B 2
H26D H 0.356281 0.786081 0.301518 0.170 Uiso 0.543(3) 1 calc R U P B 2
C27B C 0.2742(13) 0.8196(15) 0.2531(8) 0.146(6) Uani 0.543(3) 1 d D U P B 2
H27C H 0.234577 0.767233 0.232984 0.175 Uiso 0.543(3) 1 calc R U P B 2
H27D H 0.282522 0.863887 0.232551 0.175 Uiso 0.543(3) 1 calc R U P B 2
C28B C 0.2379(14) 0.8478(17) 0.3012(8) 0.191(8) Uani 0.543(3) 1 d D U P B 2
H28D H 0.183060 0.858157 0.292367 0.287 Uiso 0.543(3) 1 calc R U P B 2
H28E H 0.229809 0.803488 0.321253 0.287 Uiso 0.543(3) 1 calc R U P B 2
H28F H 0.277549 0.899730 0.320822 0.287 Uiso 0.543(3) 1 calc R U P B 2
C73 C 0.6026(15) 0.9707(11) 0.3568(5) 0.161(4) Uani 0.457(3) 1 d D U P B 1
C74 C 0.6683(14) 1.0471(15) 0.3664(8) 0.167(4) Uani 0.457(3) 1 d D U P B 1
H74A H 0.719026 1.050753 0.351280 0.201 Uiso 0.457(3) 1 calc R U P B 1
C75 C 0.6577(13) 1.1189(12) 0.3991(9) 0.180(5) Uani 0.457(3) 1 d D U P B 1
H75A H 0.697721 1.172607 0.402832 0.216 Uiso 0.457(3) 1 calc R U P B 1
N3 N 0.5890(13) 1.1084(12) 0.4245(8) 0.176(4) Uani 0.457(3) 1 d D U P B 1
O40 O 0.5786(13) 1.1787(12) 0.4538(8) 0.213(7) Uani 0.457(3) 1 d D U P B 1
C76 C 0.5204(12) 1.0414(13) 0.4110(9) 0.177(4) Uani 0.457(3) 1 d D U P B 1
H76A H 0.468075 1.042523 0.423348 0.212 Uiso 0.457(3) 1 calc R U P B 1
C77 C 0.5271(14) 0.9689(12) 0.3782(9) 0.165(4) Uani 0.457(3) 1 d D U P B 1
H77A H 0.480782 0.919194 0.370727 0.198 Uiso 0.457(3) 1 calc R U P B 1
C73B C 0.6288(11) 0.9282(10) 0.3777(4) 0.163(4) Uani 0.543(3) 1 d D U P B 2
C74B C 0.6993(12) 0.9982(13) 0.3979(7) 0.171(4) Uani 0.543(3) 1 d D U P B 2
H74B H 0.738246 1.022281 0.376783 0.205 Uiso 0.543(3) 1 calc R U P B 2
C75B C 0.7111(12) 1.0317(12) 0.4499(7) 0.185(4) Uani 0.543(3) 1 d D U P B 2
H75B H 0.756733 1.080586 0.463241 0.222 Uiso 0.543(3) 1 calc R U P B 2
N3B N 0.6586(12) 0.9958(12) 0.4818(6) 0.188(4) Uani 0.543(3) 1 d D U P B 2
O40B O 0.6691(12) 1.0359(11) 0.5314(6) 0.224(6) Uani 0.543(3) 1 d D U P B 2
C76B C 0.5929(13) 0.9227(12) 0.4653(7) 0.184(4) Uani 0.543(3) 1 d D U P B 2
H76B H 0.564563 0.890122 0.487561 0.220 Uiso 0.543(3) 1 calc R U P B 2
C77B C 0.5711(12) 0.9000(13) 0.4111(7) 0.180(4) Uani 0.543(3) 1 d D U P B 2
H77B H 0.515814 0.864773 0.397682 0.216 Uiso 0.543(3) 1 calc R U P B 2
N2 N 1.1383(12) 0.7260(12) 0.4507(7) 0.141(4) Uani 0.457(3) 1 d D U P B 1
O39 O 1.2035(11) 0.7468(12) 0.4896(7) 0.173(5) Uani 0.457(3) 1 d D U P B 1
C60 C 1.0194(7) 0.6831(12) 0.3674(4) 0.123(4) Uani 0.457(3) 1 d D U P B 1
C61 C 1.0316(12) 0.6206(12) 0.3932(7) 0.133(4) Uani 0.457(3) 1 d D U P B 1
H61A H 0.997490 0.563950 0.383007 0.159 Uiso 0.457(3) 1 calc R U P B 1
C62 C 1.0960(13) 0.6437(12) 0.4349(7) 0.137(4) Uani 0.457(3) 1 d D U P B 1
H62A H 1.109135 0.602127 0.451381 0.165 Uiso 0.457(3) 1 calc R U P B 1
C63 C 1.1321(13) 0.7873(11) 0.4256(7) 0.135(4) Uani 0.457(3) 1 d D U P B 1
H63A H 1.165142 0.843950 0.437632 0.162 Uiso 0.457(3) 1 calc R U P B 1
C64 C 1.0750(13) 0.7650(12) 0.3807(7) 0.130(4) Uani 0.457(3) 1 d D U P B 1
H64A H 1.074208 0.804891 0.359810 0.156 Uiso 0.457(3) 1 calc R U P B 1
N2B N 1.0932(7) 0.7404(11) 0.4715(5) 0.146(4) Uani 0.543(3) 1 d D U P B 2
O39B O 1.1381(8) 0.7689(10) 0.5176(5) 0.166(5) Uani 0.543(3) 1 d D U P B 2
C60B C 1.0017(5) 0.6876(11) 0.3749(4) 0.121(4) Uani 0.543(3) 1 d D U P B 2
C61B C 1.0079(8) 0.6270(11) 0.4047(6) 0.130(4) Uani 0.543(3) 1 d D U P B 2
H61B H 0.981404 0.568822 0.391977 0.156 Uiso 0.543(3) 1 calc R U P B 2
C62B C 1.0561(9) 0.6552(11) 0.4558(6) 0.139(4) Uani 0.543(3) 1 d D U P B 2
H62B H 1.061151 0.616303 0.476764 0.167 Uiso 0.543(3) 1 calc R U P B 2
C63B C 1.0889(9) 0.8023(10) 0.4435(6) 0.140(4) Uani 0.543(3) 1 d D U P B 2
H63B H 1.116223 0.860107 0.456818 0.168 Uiso 0.543(3) 1 calc R U P B 2
C64B C 1.0414(9) 0.7753(12) 0.3934(6) 0.133(4) Uani 0.543(3) 1 d D U P B 2
H64B H 1.036818 0.815516 0.373318 0.160 Uiso 0.543(3) 1 calc R U P B 2
C30 C 0.8756(15) 0.6445(13) 0.0650(13) 0.110(6) Uani 0.457(3) 1 d D U P B 1
H30C H 0.893323 0.632498 0.097984 0.132 Uiso 0.457(3) 1 calc R U P B 1
H30D H 0.830939 0.594062 0.046568 0.132 Uiso 0.457(3) 1 calc R U P B 1
C31 C 0.9527(14) 0.6590(16) 0.0353(11) 0.132(7) Uani 0.457(3) 1 d D U P B 1
H31C H 0.976979 0.610511 0.033914 0.158 Uiso 0.457(3) 1 calc R U P B 1
H31D H 0.933403 0.661786 0.000418 0.158 Uiso 0.457(3) 1 calc R U P B 1
C32 C 1.0224(17) 0.7410(18) 0.0592(13) 0.181(10) Uani 0.457(3) 1 d D U P B 1
H32D H 1.070098 0.747823 0.039258 0.272 Uiso 0.457(3) 1 calc R U P B 1
H32E H 0.998941 0.789292 0.060067 0.272 Uiso 0.457(3) 1 calc R U P B 1
H32F H 1.042496 0.738041 0.093547 0.272 Uiso 0.457(3) 1 calc R U P B 1
C30B C 0.8982(12) 0.6716(12) 0.0705(11) 0.104(5) Uani 0.543(3) 1 d D U P B 2
H30A H 0.868320 0.611340 0.057555 0.125 Uiso 0.543(3) 1 calc R U P B 2
H30B H 0.929255 0.677024 0.104116 0.125 Uiso 0.543(3) 1 calc R U P B 2
C31B C 0.9638(12) 0.7067(13) 0.0329(9) 0.124(6) Uani 0.543(3) 1 d D U P B 2
H31A H 0.932927 0.703442 -0.000431 0.149 Uiso 0.543(3) 1 calc R U P B 2
H31B H 1.005285 0.673267 0.028499 0.149 Uiso 0.543(3) 1 calc R U P B 2
C32B C 1.0111(16) 0.8021(13) 0.0582(11) 0.177(9) Uani 0.543(3) 1 d D U P B 2
H32A H 1.052010 0.826680 0.036698 0.265 Uiso 0.543(3) 1 calc R U P B 2
H32B H 0.969140 0.834257 0.062364 0.265 Uiso 0.543(3) 1 calc R U P B 2
H32C H 1.041102 0.804247 0.091136 0.265 Uiso 0.543(3) 1 calc R U P B 2
C38 C 0.5226(13) 0.2134(14) 0.2378(11) 0.155(6) Uani 0.457(3) 1 d D U P B 1
H38C H 0.487062 0.213420 0.206688 0.186 Uiso 0.457(3) 1 calc R U P B 1
H38D H 0.490986 0.220632 0.266954 0.186 Uiso 0.457(3) 1 calc R U P B 1
C39 C 0.557(2) 0.1262(11) 0.2333(11) 0.178(6) Uani 0.457(3) 1 d D U P B 1
H39C H 0.606199 0.129434 0.213705 0.214 Uiso 0.457(3) 1 calc R U P B 1
H39D H 0.511584 0.073783 0.219334 0.214 Uiso 0.457(3) 1 calc R U P B 1
C40 C 0.585(2) 0.136(2) 0.2919(11) 0.230(9) Uani 0.457(3) 1 d D U P B 1
H40D H 0.607688 0.089703 0.297777 0.345 Uiso 0.457(3) 1 calc R U P B 1
H40E H 0.628250 0.189962 0.304221 0.345 Uiso 0.457(3) 1 calc R U P B 1
H40F H 0.534935 0.135077 0.309772 0.345 Uiso 0.457(3) 1 calc R U P B 1
C38B C 0.5327(14) 0.2232(11) 0.2649(9) 0.159(6) Uani 0.543(3) 1 d D U P B 2
H38A H 0.479773 0.235152 0.252262 0.191 Uiso 0.543(3) 1 calc R U P B 2
H38B H 0.539530 0.237183 0.302052 0.191 Uiso 0.543(3) 1 calc R U P B 2
C39B C 0.5243(15) 0.1297(11) 0.2480(11) 0.174(6) Uani 0.543(3) 1 d D U P B 2
H39A H 0.533798 0.119857 0.212295 0.209 Uiso 0.543(3) 1 calc R U P B 2
H39B H 0.570509 0.115974 0.267566 0.209 Uiso 0.543(3) 1 calc R U P B 2
C40B C 0.4419(15) 0.0697(13) 0.2532(10) 0.228(9) Uani 0.543(3) 1 d D U P B 2
H40A H 0.443797 0.011727 0.241242 0.341 Uiso 0.543(3) 1 calc R U P B 2
H40B H 0.432258 0.076988 0.288522 0.341 Uiso 0.543(3) 1 calc R U P B 2
H40C H 0.395428 0.080884 0.233072 0.341 Uiso 0.543(3) 1 calc R U P B 2
C42 C 0.9829(15) 0.8849(11) 0.2226(11) 0.144(6) Uani 0.457(3) 1 d D U P B 1
H42C H 0.991095 0.896331 0.259811 0.173 Uiso 0.457(3) 1 calc R U P B 1
H42D H 0.930172 0.898994 0.211836 0.173 Uiso 0.457(3) 1 calc R U P B 1
C43 C 1.0565(19) 0.9427(13) 0.2050(10) 0.154(6) Uani 0.457(3) 1 d D U P B 1
H43C H 1.086754 0.907843 0.184631 0.185 Uiso 0.457(3) 1 calc R U P B 1
H43D H 1.033737 0.975016 0.182690 0.185 Uiso 0.457(3) 1 calc R U P B 1
C44 C 1.1202(15) 1.0045(18) 0.2462(10) 0.196(9) Uani 0.457(3) 1 d D U P B 1
H44D H 1.165550 1.039275 0.231204 0.293 Uiso 0.457(3) 1 calc R U P B 1
H44E H 1.091523 1.040755 0.266037 0.293 Uiso 0.457(3) 1 calc R U P B 1
H44F H 1.144653 0.973440 0.267982 0.293 Uiso 0.457(3) 1 calc R U P B 1
C42B C 1.0274(14) 0.8737(12) 0.2393(7) 0.152(6) Uani 0.543(3) 1 d D U P B 2
H42A H 1.051919 0.859775 0.270068 0.182 Uiso 0.543(3) 1 calc R U P B 2
H42B H 0.993997 0.913892 0.249216 0.182 Uiso 0.543(3) 1 calc R U P B 2
C43B C 1.1010(11) 0.9138(13) 0.2085(10) 0.158(6) Uani 0.543(3) 1 d D U P B 2
H43A H 1.153443 0.945101 0.231486 0.190 Uiso 0.543(3) 1 calc R U P B 2
H43B H 1.113950 0.869050 0.184258 0.190 Uiso 0.543(3) 1 calc R U P B 2
C44B C 1.0672(17) 0.9750(16) 0.1800(10) 0.204(8) Uani 0.543(3) 1 d D U P B 2
H44A H 1.110602 1.001290 0.160396 0.307 Uiso 0.543(3) 1 calc R U P B 2
H44B H 1.015296 0.943160 0.157449 0.307 Uiso 0.543(3) 1 calc R U P B 2
H44C H 1.054588 1.018823 0.204436 0.307 Uiso 0.543(3) 1 calc R U P B 2
C45 C 0.7718(7) 0.9380(5) 0.2079(4) 0.114(3) Uani 1 1 d D U . . .
H45C H 0.805177 0.974613 0.239212 0.136 Uiso 0.457(3) 1 calc R U P B 1
H45D H 0.813856 0.924769 0.185931 0.136 Uiso 0.457(3) 1 calc R U P B 1
H45A H 0.819597 0.969507 0.234309 0.136 Uiso 0.543(3) 1 calc R U P B 2
H45B H 0.796005 0.925634 0.176179 0.136 Uiso 0.543(3) 1 calc R U P B 2
C46 C 0.7283(13) 0.9945(16) 0.1820(12) 0.139(6) Uani 0.457(3) 1 d D U P B 1
H46C H 0.698860 1.024043 0.206256 0.166 Uiso 0.457(3) 1 calc R U P B 1
H46D H 0.685523 0.959327 0.153712 0.166 Uiso 0.457(3) 1 calc R U P B 1
C47 C 0.7986(15) 1.0613(14) 0.1617(11) 0.151(6) Uani 0.457(3) 1 d D U P B 1
H47C H 0.841230 1.097336 0.189720 0.181 Uiso 0.457(3) 1 calc R U P B 1
H47D H 0.828067 1.032346 0.137106 0.181 Uiso 0.457(3) 1 calc R U P B 1
C48 C 0.7508(18) 1.1146(16) 0.1364(10) 0.165(9) Uani 0.457(3) 1 d D U P B 1
H48D H 0.791408 1.157195 0.123134 0.247 Uiso 0.457(3) 1 calc R U P B 1
H48E H 0.708708 1.077938 0.108894 0.247 Uiso 0.457(3) 1 calc R U P B 1
H48F H 0.721798 1.142567 0.161216 0.247 Uiso 0.457(3) 1 calc R U P B 1
C46B C 0.7115(12) 0.9944(13) 0.2008(11) 0.132(6) Uani 0.543(3) 1 d D U P B 2
H46A H 0.687469 1.008142 0.232394 0.159 Uiso 0.543(3) 1 calc R U P B 2
H46B H 0.663904 0.964205 0.174008 0.159 Uiso 0.543(3) 1 calc R U P B 2
C47B C 0.7652(13) 1.0774(11) 0.1861(9) 0.145(6) Uani 0.543(3) 1 d D U P B 2
H47A H 0.801917 1.114836 0.216117 0.174 Uiso 0.543(3) 1 calc R U P B 2
H47B H 0.802249 1.063355 0.160874 0.174 Uiso 0.543(3) 1 calc R U P B 2
C48B C 0.7053(15) 1.1229(14) 0.1643(10) 0.180(9) Uani 0.543(3) 1 d D U P B 2
H48A H 0.738979 1.174579 0.155138 0.270 Uiso 0.543(3) 1 calc R U P B 2
H48B H 0.669538 1.085896 0.134343 0.270 Uiso 0.543(3) 1 calc R U P B 2
H48C H 0.669207 1.137250 0.189449 0.270 Uiso 0.543(3) 1 calc R U P B 2
C34 C 0.7704(16) 0.7658(12) 0.3967(11) 0.174(6) Uani 0.457(3) 1 d D U P B 1
H34A H 0.785878 0.790399 0.366912 0.209 Uiso 0.457(3) 1 calc R U P B 1
H34B H 0.823030 0.764682 0.416675 0.209 Uiso 0.457(3) 1 calc R U P B 1
C35 C 0.7185(16) 0.8179(12) 0.4297(10) 0.180(4) Uani 0.457(3) 1 d D U P B 1
H35A H 0.712699 0.801724 0.462911 0.216 Uiso 0.457(3) 1 calc R U P B 1
H35B H 0.661558 0.812149 0.412172 0.216 Uiso 0.457(3) 1 calc R U P B 1
C36 C 0.7845(19) 0.9154(13) 0.4346(11) 0.220(7) Uani 0.457(3) 1 d D U P B 1
H36A H 0.761285 0.956685 0.454469 0.330 Uiso 0.457(3) 1 calc R U P B 1
H36B H 0.840537 0.917941 0.451100 0.330 Uiso 0.457(3) 1 calc R U P B 1
H36C H 0.789991 0.928245 0.400951 0.330 Uiso 0.457(3) 1 calc R U P B 1
C34B C 0.8028(11) 0.6924(15) 0.4063(6) 0.139(4) Uani 0.543(3) 1 d D U P B 2
H34C H 0.815754 0.637707 0.405414 0.167 Uiso 0.543(3) 1 calc R U P B 2
H34D H 0.844152 0.727309 0.388334 0.167 Uiso 0.543(3) 1 calc R U P B 2
C35B C 0.8076(12) 0.7386(16) 0.4618(6) 0.164(6) Uani 0.543(3) 1 d D U P B 2
H35C H 0.783323 0.786883 0.461891 0.197 Uiso 0.543(3) 1 calc R U P B 2
H35D H 0.772433 0.699310 0.480351 0.197 Uiso 0.543(3) 1 calc R U P B 2
C36B C 0.8948(13) 0.7695(16) 0.4879(7) 0.204(7) Uani 0.543(3) 1 d D U P B 2
H36D H 0.894119 0.797826 0.522379 0.306 Uiso 0.543(3) 1 calc R U P B 2
H36E H 0.918865 0.721912 0.488635 0.306 Uiso 0.543(3) 1 calc R U P B 2
H36F H 0.929758 0.809504 0.470172 0.306 Uiso 0.543(3) 1 calc R U P B 2
C22 C 0.8271(11) 0.4114(12) 0.0775(8) 0.105(5) Uani 0.473(7) 1 d D U P A 1
H22A H 0.866513 0.450520 0.106071 0.126 Uiso 0.473(7) 1 calc R U P A 1
H22B H 0.812458 0.445612 0.053670 0.126 Uiso 0.473(7) 1 calc R U P A 1
C23 C 0.8741(14) 0.3495(15) 0.0506(10) 0.130(6) Uani 0.473(7) 1 d D U P A 1
H23A H 0.833437 0.299015 0.029257 0.156 Uiso 0.473(7) 1 calc R U P A 1
H23B H 0.910155 0.331740 0.075075 0.156 Uiso 0.473(7) 1 calc R U P A 1
C24 C 0.9311(18) 0.4083(19) 0.0171(10) 0.257(11) Uani 0.473(7) 1 d D U P A 1
H24A H 0.964408 0.376306 -0.002041 0.385 Uiso 0.473(7) 1 calc R U P A 1
H24B H 0.893730 0.425857 -0.006126 0.385 Uiso 0.473(7) 1 calc R U P A 1
H24C H 0.969716 0.458269 0.039254 0.385 Uiso 0.473(7) 1 calc R U P A 1
C22B C 0.7494(11) 0.2852(11) 0.0802(9) 0.154(6) Uani 0.527(7) 1 d D U P A 2
H22C H 0.693857 0.255167 0.059858 0.184 Uiso 0.527(7) 1 calc R U P A 2
H22D H 0.752677 0.259733 0.110308 0.184 Uiso 0.527(7) 1 calc R U P A 2
C23B C 0.8241(13) 0.2685(15) 0.0475(8) 0.159(6) Uani 0.527(7) 1 d D U P A 2
H23C H 0.810104 0.208592 0.030546 0.190 Uiso 0.527(7) 1 calc R U P A 2
H23D H 0.832489 0.304341 0.021849 0.190 Uiso 0.527(7) 1 calc R U P A 2
C24B C 0.9023(11) 0.2914(14) 0.0855(8) 0.129(7) Uani 0.527(7) 1 d D U P A 2
H24D H 0.950698 0.282897 0.068518 0.193 Uiso 0.527(7) 1 calc R U P A 2
H24E H 0.914582 0.350677 0.102058 0.193 Uiso 0.527(7) 1 calc R U P A 2
H24F H 0.892350 0.255576 0.110696 0.193 Uiso 0.527(7) 1 calc R U P A 2
C50 C 0.918(2) 0.3919(17) 0.2739(9) 0.176(8) Uani 0.457(3) 1 d D U P B 1
H50A H 0.872854 0.369361 0.294088 0.211 Uiso 0.457(3) 1 calc R U P B 1
H50B H 0.959030 0.442046 0.295530 0.211 Uiso 0.457(3) 1 calc R U P B 1
C51 C 0.965(2) 0.324(2) 0.2581(13) 0.181(9) Uani 0.457(3) 1 d D U P B 1
H51A H 1.026710 0.350416 0.266070 0.217 Uiso 0.457(3) 1 calc R U P B 1
H51B H 0.951576 0.303944 0.221292 0.217 Uiso 0.457(3) 1 calc R U P B 1
C52 C 0.939(2) 0.2497(16) 0.2844(12) 0.199(10) Uani 0.457(3) 1 d D U P B 1
H52A H 0.969778 0.208628 0.273202 0.299 Uiso 0.457(3) 1 calc R U P B 1
H52B H 0.952593 0.269421 0.320833 0.299 Uiso 0.457(3) 1 calc R U P B 1
H52C H 0.877476 0.222959 0.276064 0.299 Uiso 0.457(3) 1 calc R U P B 1
C50B C 0.8736(16) 0.3578(15) 0.2632(9) 0.161(7) Uani 0.543(3) 1 d D U P B 2
H50C H 0.812423 0.330705 0.263561 0.193 Uiso 0.543(3) 1 calc R U P B 2
H50D H 0.896170 0.390604 0.297558 0.193 Uiso 0.543(3) 1 calc R U P B 2
C51B C 0.9157(18) 0.2890(15) 0.2544(11) 0.168(8) Uani 0.543(3) 1 d D U P B 2
H51C H 0.870498 0.234941 0.244543 0.202 Uiso 0.543(3) 1 calc R U P B 2
H51D H 0.946634 0.287960 0.286929 0.202 Uiso 0.543(3) 1 calc R U P B 2
C52B C 0.9767(18) 0.2914(17) 0.2163(10) 0.218(10) Uani 0.543(3) 1 d D U P B 2
H52D H 0.999290 0.242488 0.214527 0.327 Uiso 0.543(3) 1 calc R U P B 2
H52E H 0.947095 0.290043 0.183325 0.327 Uiso 0.543(3) 1 calc R U P B 2
H52F H 1.023590 0.343313 0.225911 0.327 Uiso 0.543(3) 1 calc R U P B 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'
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'
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 O2 87.24(16) . .
O3 Sn1 O1 86.45(15) . .
O2 Sn1 O1 91.12(16) . .
O3 Sn1 O4 96.16(15) . .
O2 Sn1 O4 90.51(16) . .
O1 Sn1 O4 176.99(15) . .
O3 Sn1 O5 90.12(16) . .
O2 Sn1 O5 176.05(15) . .
O1 Sn1 O5 85.78(16) . .
O4 Sn1 O5 92.70(15) . .
O3 Sn1 O4 177.49(15) . 2_665
O2 Sn1 O4 91.67(16) . 2_665
O1 Sn1 O4 95.84(14) . 2_665
O4 Sn1 O4 81.58(14) . 2_665
O5 Sn1 O4 91.08(15) . 2_665
O3 Sn1 Sn1 137.21(11) . 2_665
O2 Sn1 Sn1 91.44(11) . 2_665
O1 Sn1 Sn1 136.34(11) . 2_665
O4 Sn1 Sn1 41.07(10) . 2_665
O5 Sn1 Sn1 92.49(11) . 2_665
O4 Sn1 Sn1 40.52(9) 2_665 2_665
O7 Sn2 O11 99.80(16) . .
O7 Sn2 O14 93.88(16) . .
O11 Sn2 O14 93.42(16) . .
O7 Sn2 O4 89.59(15) . .
O11 Sn2 O4 89.30(15) . .
O14 Sn2 O4 175.16(16) . .
O7 Sn2 O9 178.38(17) . .
O11 Sn2 O9 79.06(16) . .
O14 Sn2 O9 85.05(16) . .
O4 Sn2 O9 91.55(15) . .
O7 Sn2 O6 78.45(16) . .
O11 Sn2 O6 177.91(17) . .
O14 Sn2 O6 85.59(16) . .
O4 Sn2 O6 91.82(15) . .
O9 Sn2 O6 102.66(16) . .
O7 Sn2 Sn5 137.19(11) . .
O11 Sn2 Sn5 37.42(11) . .
O14 Sn2 Sn5 88.64(11) . .
O4 Sn2 Sn5 91.10(10) . .
O9 Sn2 Sn5 41.65(11) . .
O6 Sn2 Sn5 144.27(12) . .
O7 Sn2 Sn3 37.29(11) . .
O11 Sn2 Sn3 137.08(11) . .
O14 Sn2 Sn3 89.80(11) . .
O4 Sn2 Sn3 90.92(10) . .
O9 Sn2 Sn3 143.80(11) . .
O6 Sn2 Sn3 41.16(11) . .
Sn5 Sn2 Sn3 174.10(2) . .
O17 Sn3 O7 83.96(15) . .
O17 Sn3 O8 93.03(17) . .
O7 Sn3 O8 75.22(15) . .
O17 Sn3 O3 170.20(15) . .
O7 Sn3 O3 86.63(15) . .
O8 Sn3 O3 87.20(16) . .
O17 Sn3 C9 96.5(3) . .
O7 Sn3 C9 177.2(3) . .
O8 Sn3 C9 107.5(3) . .
O3 Sn3 C9 92.8(3) . .
O17 Sn3 O6 93.13(16) . .
O7 Sn3 O6 74.62(15) . .
O8 Sn3 O6 148.36(15) . .
O3 Sn3 O6 81.70(15) . .
C9 Sn3 O6 102.6(3) . .
O17 Sn3 Sn2 87.87(12) . .
O7 Sn3 Sn2 35.51(11) . .
O8 Sn3 Sn2 110.25(11) . .
O3 Sn3 Sn2 82.86(10) . .
C9 Sn3 Sn2 141.7(3) . .
O6 Sn3 Sn2 39.11(10) . .
O23 Sn4 O17 74.82(17) . .
O23 Sn4 O14 88.90(17) . .
O17 Sn4 O14 101.50(15) . .
O23 Sn4 O20 80.91(17) . .
O17 Sn4 O20 155.68(18) . .
O14 Sn4 O20 76.10(16) . .
O23 Sn4 C13 170.1(3) . .
O17 Sn4 C13 103.4(3) . .
O14 Sn4 C13 100.9(3) . .
O20 Sn4 C13 100.8(3) . .
O23 Sn4 O26 81.36(18) . .
O17 Sn4 O26 92.07(18) . .
O14 Sn4 O26 160.65(18) . .
O20 Sn4 O26 85.83(18) . .
C13 Sn4 O26 89.1(3) . .
O23 Sn4 Sn10 37.64(12) . .
O17 Sn4 Sn10 38.94(12) . .
O14 Sn4 Sn10 105.05(11) . .
O20 Sn4 Sn10 117.56(13) . .
C13 Sn4 Sn10 137.6(3) . .
O26 Sn4 Sn10 77.07(14) . .
O15 Sn5 O11 84.36(16) . .
O15 Sn5 O10 91.31(17) . .
O11 Sn5 O10 74.09(16) . .
O15 Sn5 O1 170.60(16) . 2_665
O11 Sn5 O1 86.36(15) . 2_665
O10 Sn5 O1 87.50(16) . 2_665
O15 Sn5 C17 95.7(2) . .
O11 Sn5 C17 175.6(2) . .
O10 Sn5 C17 110.3(2) . .
O1 Sn5 C17 93.4(2) 2_665 .
O15 Sn5 O9 94.20(16) . .
O11 Sn5 O9 75.01(15) . .
O10 Sn5 O9 147.88(15) . .
O1 Sn5 O9 82.00(15) 2_665 .
C17 Sn5 O9 100.6(2) . .
O15 Sn5 Sn2 88.30(12) . .
O11 Sn5 Sn2 35.92(11) . .
O10 Sn5 Sn2 109.69(11) . .
O1 Sn5 Sn2 83.34(10) 2_665 .
C17 Sn5 Sn2 139.7(2) . .
O9 Sn5 Sn2 39.09(11) . .
O7 Sn6 O13 89.33(16) . .
O7 Sn6 O12 91.71(16) . .
O13 Sn6 O12 89.97(17) . .
O7 Sn6 O5 81.76(15) . .
O13 Sn6 O5 171.07(16) . .
O12 Sn6 O5 89.69(16) . .
O7 Sn6 C21 168.1(3) . .
O13 Sn6 C21 98.1(3) . .
O12 Sn6 C21 97.5(3) . .
O5 Sn6 C21 90.8(2) . .
O7 Sn6 O8 74.58(16) . .
O13 Sn6 O8 85.47(16) . .
O12 Sn6 O8 165.57(16) . .
O5 Sn6 O8 92.70(16) . .
C21 Sn6 O8 96.7(3) . .
O14 Sn7 O22 88.52(17) . .
O14 Sn7 O15 100.63(15) . .
O22 Sn7 O15 74.75(17) . .
O14 Sn7 C25 102.0(3) . .
O22 Sn7 C25 169.5(3) . .
O15 Sn7 C25 102.3(3) . .
O14 Sn7 O20 76.71(16) . .
O22 Sn7 O20 80.98(17) . .
O15 Sn7 O20 155.66(18) . .
C25 Sn7 O20 101.9(3) . .
O14 Sn7 O29 161.71(19) . .
O22 Sn7 O29 81.29(19) . .
O15 Sn7 O29 91.33(19) . .
C25 Sn7 O29 88.7(3) . .
O20 Sn7 O29 86.67(19) . .
O14 Sn7 Sn12 104.10(11) . .
O22 Sn7 Sn12 37.73(12) . .
O15 Sn7 Sn12 38.68(13) . .
C25 Sn7 Sn12 136.3(3) . .
O20 Sn7 Sn12 117.80(13) . .
O29 Sn7 Sn12 76.80(15) . .
O11 Sn8 O16 89.25(16) . .
O11 Sn8 O12 91.94(15) . .
O16 Sn8 O12 87.76(17) . .
O11 Sn8 O2 81.32(15) . 2_665
O16 Sn8 O2 169.89(16) . 2_665
O12 Sn8 O2 88.90(16) . 2_665
O11 Sn8 C29 166.3(2) . .
O16 Sn8 C29 99.4(2) . .
O12 Sn8 C29 98.9(3) . .
O2 Sn8 C29 90.5(2) 2_665 .
O11 Sn8 O10 73.91(16) . .
O16 Sn8 O10 86.14(17) . .
O12 Sn8 O10 164.63(15) . .
O2 Sn8 O10 94.69(16) 2_665 .
C29 Sn8 O10 96.0(3) . .
O22 Sn9 O23 103.38(19) . .
O22 Sn9 O21 99.20(18) . .
O23 Sn9 O21 99.72(18) . .
O22 Sn9 C33 120.1(4) . .
O23 Sn9 C33 115.8(3) . .
O21 Sn9 C33 115.5(3) . .
O23 Sn10 O13 91.39(17) . .
O23 Sn10 O17 74.85(18) . .
O13 Sn10 O17 103.37(16) . .
O23 Sn10 C37 167.9(3) . .
O13 Sn10 C37 100.5(3) . .
O17 Sn10 C37 104.3(3) . .
O23 Sn10 O19 80.89(19) . .
O13 Sn10 O19 77.63(16) . .
O17 Sn10 O19 155.73(18) . .
C37 Sn10 O19 99.2(3) . .
O23 Sn10 O25 80.17(18) . .
O13 Sn10 O25 161.09(19) . .
O17 Sn10 O25 90.81(17) . .
C37 Sn10 O25 87.8(3) . .
O19 Sn10 O25 84.30(18) . .
O23 Sn10 Sn4 37.96(13) . .
O13 Sn10 Sn4 107.87(12) . .
O17 Sn10 Sn4 38.65(12) . .
C37 Sn10 Sn4 137.2(3) . .
O19 Sn10 Sn4 117.47(13) . .
O25 Sn10 Sn4 75.57(14) . .
O23 Sn10 Sn13 85.28(13) . .
O13 Sn10 Sn13 38.82(12) . .
O17 Sn10 Sn13 137.31(11) . .
C37 Sn10 Sn13 102.5(3) . .
O19 Sn10 Sn13 38.81(11) . .
O25 Sn10 Sn13 122.93(14) . .
Sn4 Sn10 Sn13 119.76(2) . .
O21 Sn11 O16 89.79(18) . .
O21 Sn11 O24 84.91(18) . .
O16 Sn11 O24 78.28(18) . .
O21 Sn11 C41 164.1(3) . .
O16 Sn11 C41 103.0(3) . .
O24 Sn11 C41 106.8(3) . .
O21 Sn11 O18 73.09(17) . .
O16 Sn11 O18 98.31(17) . .
O24 Sn11 O18 157.80(18) . .
C41 Sn11 O18 95.4(3) . .
O21 Sn11 O28 81.8(2) . .
O16 Sn11 O28 163.97(19) . .
O24 Sn11 O28 87.4(2) . .
C41 Sn11 O28 87.8(3) . .
O18 Sn11 O28 92.3(2) . .
O21 Sn11 Sn12 87.26(13) . .
O16 Sn11 Sn12 38.39(11) . .
O24 Sn11 Sn12 39.89(14) . .
C41 Sn11 Sn12 108.7(3) . .
O18 Sn11 Sn12 133.31(13) . .
O28 Sn11 Sn12 126.98(16) . .
O22 Sn12 O15 75.13(17) . .
O22 Sn12 O16 90.09(16) . .
O15 Sn12 O16 104.71(16) . .
O22 Sn12 C45 166.7(3) . .
O15 Sn12 C45 104.3(3) . .
O16 Sn12 C45 102.8(3) . .
O22 Sn12 O24 81.13(18) . .
O15 Sn12 O24 156.22(18) . .
O16 Sn12 O24 76.44(17) . .
C45 Sn12 O24 98.4(3) . .
O22 Sn12 O30 80.91(18) . .
O15 Sn12 O30 90.03(18) . .
O16 Sn12 O30 160.24(19) . .
C45 Sn12 O30 85.8(3) . .
O24 Sn12 O30 84.77(18) . .
O22 Sn12 Sn7 38.05(13) . .
O15 Sn12 Sn7 38.75(12) . .
O16 Sn12 Sn7 107.65(12) . .
C45 Sn12 Sn7 136.9(3) . .
O24 Sn12 Sn7 117.73(13) . .
O30 Sn12 Sn7 75.68(14) . .
O22 Sn12 Sn11 85.11(12) . .
O15 Sn12 Sn11 137.91(12) . .
O16 Sn12 Sn11 37.57(12) . .
C45 Sn12 Sn11 103.0(3) . .
O24 Sn12 Sn11 38.88(12) . .
O30 Sn12 Sn11 123.47(14) . .
Sn7 Sn12 Sn11 119.78(2) . .
O21 Sn13 O19 84.82(18) . .
O21 Sn13 O13 90.95(18) . .
O19 Sn13 O13 78.61(17) . .
O21 Sn13 C49 164.6(3) . .
O19 Sn13 C49 104.7(3) . .
O13 Sn13 C49 102.6(3) . .
O21 Sn13 O18 72.55(17) . .
O19 Sn13 O18 157.15(19) . .
O13 Sn13 O18 98.27(17) . .
C49 Sn13 O18 98.0(3) . .
O21 Sn13 O27 81.6(2) . .
O19 Sn13 O27 87.5(2) . .
O13 Sn13 O27 164.80(18) . .
C49 Sn13 O27 86.7(3) . .
O18 Sn13 O27 92.2(2) . .
O21 Sn13 Sn10 87.55(13) . .
O19 Sn13 Sn10 39.98(13) . .
O13 Sn13 Sn10 38.63(11) . .
C49 Sn13 Sn10 107.6(3) . .
O18 Sn13 Sn10 133.05(12) . .
O27 Sn13 Sn10 127.23(14) . .
Sn1 O1 Sn5 130.1(2) . 2_665
Sn1 O2 Sn8 133.49(19) . 2_665
Sn1 O3 Sn3 130.3(2) . .
Sn1 O4 Sn2 126.53(18) . .
Sn1 O4 Sn1 98.42(14) . 2_665
Sn2 O4 Sn1 126.38(18) . 2_665
Sn1 O5 Sn6 133.46(18) . .
Sn2 O6 Sn3 99.73(17) . .
Sn2 O7 Sn6 142.6(2) . .
Sn2 O7 Sn3 107.20(18) . .
Sn6 O7 Sn3 108.01(17) . .
Sn3 O8 Sn6 102.03(17) . .
Sn2 O9 Sn5 99.26(17) . .
Sn5 O10 Sn8 102.75(18) . .
Sn2 O11 Sn8 142.4(2) . .
Sn2 O11 Sn5 106.65(18) . .
Sn8 O11 Sn5 108.98(17) . .
Sn6 O12 Sn8 145.0(2) . .
Sn6 O13 Sn10 126.0(2) . .
Sn6 O13 Sn13 131.4(2) . .
Sn10 O13 Sn13 102.55(17) . .
Sn2 O14 Sn7 128.4(2) . .
Sn2 O14 Sn4 126.6(2) . .
Sn7 O14 Sn4 104.83(16) . .
Sn5 O15 Sn12 121.2(2) . .
Sn5 O15 Sn7 121.7(2) . .
Sn12 O15 Sn7 102.57(19) . .
Sn11 O16 Sn8 132.3(2) . .
Sn11 O16 Sn12 104.04(18) . .
Sn8 O16 Sn12 123.2(2) . .
Sn3 O17 Sn4 122.2(2) . .
Sn3 O17 Sn10 121.25(19) . .
Sn4 O17 Sn10 102.42(19) . .
Sn11 O18 Sn13 101.13(18) . .
Sn13 O19 Sn10 101.21(19) . .
Sn7 O20 Sn4 101.84(17) . .
Sn9 O21 Sn11 126.6(2) . .
Sn9 O21 Sn13 125.4(2) . .
Sn11 O21 Sn13 107.94(19) . .
Sn9 O22 Sn12 130.5(2) . .
Sn9 O22 Sn7 125.2(2) . .
Sn12 O22 Sn7 104.21(19) . .
Sn9 O23 Sn10 130.2(2) . .
Sn9 O23 Sn4 125.2(2) . .
Sn10 O23 Sn4 104.4(2) . .
Sn11 O24 Sn12 101.23(19) . .
C53 O25 Sn10 130.4(5) . .
C53 O26 Sn4 129.1(5) . .
C59 O27 Sn13 128.3(6) . .
C59 O28 Sn11 130.6(6) . .
C72 O29 Sn7 130.3(6) . .
C72 O30 Sn12 127.3(6) . .
O31 N1 C56 119.5(10) . .
O31 N1 C57 117.7(10) . .
C56 N1 C57 122.7(9) . .
C18B C17 Sn5 118.2(11) . .
C18 C17 Sn5 116.1(11) . .
C18 C17 H17A 108.3 . .
Sn5 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
Sn5 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C18B C17 H17C 107.8 . .
Sn5 C17 H17C 107.8 . .
C18B C17 H17D 107.8 . .
Sn5 C17 H17D 107.8 . .
H17C C17 H17D 107.1 . .
C22B C21 Sn6 132.8(10) . .
C22 C21 Sn6 124.2(10) . .
C22 C21 H21A 106.3 . .
Sn6 C21 H21A 106.3 . .
C22 C21 H21B 106.3 . .
Sn6 C21 H21B 106.3 . .
H21A C21 H21B 106.4 . .
C22B C21 H21C 104.0 . .
Sn6 C21 H21C 104.0 . .
C22B C21 H21D 104.0 . .
Sn6 C21 H21D 104.0 . .
H21C C21 H21D 105.5 . .
C26B C25 Sn7 121.6(9) . .
C26 C25 Sn7 116.3(9) . .
C26 C25 H25A 108.2 . .
Sn7 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
Sn7 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
C26B C25 H25C 106.9 . .
Sn7 C25 H25C 106.9 . .
C26B C25 H25D 106.9 . .
Sn7 C25 H25D 106.9 . .
H25C C25 H25D 106.7 . .
C30B C29 Sn8 122.7(8) . .
C30 C29 Sn8 108.3(9) . .
C30 C29 H29C 110.0 . .
Sn8 C29 H29C 110.0 . .
C30 C29 H29D 110.0 . .
Sn8 C29 H29D 110.0 . .
H29C C29 H29D 108.4 . .
C30B C29 H29A 106.7 . .
Sn8 C29 H29A 106.7 . .
C30B C29 H29B 106.7 . .
Sn8 C29 H29B 106.7 . .
H29A C29 H29B 106.6 . .
C34 C33 Sn9 110.7(14) . .
C34B C33 Sn9 120.8(9) . .
C34 C33 H33A 109.5 . .
Sn9 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
Sn9 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C34B C33 H33C 107.1 . .
Sn9 C33 H33C 107.1 . .
C34B C33 H33D 107.1 . .
Sn9 C33 H33D 107.1 . .
H33C C33 H33D 106.8 . .
C38 C37 Sn10 115.8(10) . .
C38B C37 Sn10 113.1(9) . .
C38 C37 H37C 108.3 . .
Sn10 C37 H37C 108.3 . .
C38 C37 H37D 108.3 . .
Sn10 C37 H37D 108.3 . .
H37C C37 H37D 107.4 . .
C38B C37 H37A 109.0 . .
Sn10 C37 H37A 109.0 . .
C38B C37 H37B 109.0 . .
Sn10 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C42 C41 Sn11 110.2(11) . .
C42B C41 Sn11 118.3(9) . .
C42 C41 H41C 109.6 . .
Sn11 C41 H41C 109.6 . .
C42 C41 H41D 109.6 . .
Sn11 C41 H41D 109.6 . .
H41C C41 H41D 108.1 . .
C42B C41 H41A 107.7 . .
Sn11 C41 H41A 107.7 . .
C42B C41 H41B 107.7 . .
Sn11 C41 H41B 107.7 . .
H41A C41 H41B 107.1 . .
C50B C49 Sn13 118.3(10) . .
C50 C49 Sn13 118.6(12) . .
C50 C49 H49A 107.7 . .
Sn13 C49 H49A 107.7 . .
C50 C49 H49B 107.7 . .
Sn13 C49 H49B 107.7 . .
H49A C49 H49B 107.1 . .
C50B C49 H49C 107.7 . .
Sn13 C49 H49C 107.7 . .
C50B C49 H49D 107.7 . .
Sn13 C49 H49D 107.7 . .
H49C C49 H49D 107.1 . .
O25 C53 O26 127.8(7) . .
O25 C53 C54 116.4(8) . .
O26 C53 C54 115.9(7) . .
C58 C54 C55 119.1(7) . .
C58 C54 C53 119.9(8) . .
C55 C54 C53 121.0(8) . .
C56 C55 C54 119.1(9) . .
C56 C55 H55A 120.5 . .
C54 C55 H55A 120.5 . .
N1 C56 C55 119.8(10) . .
N1 C56 H56A 120.1 . .
C55 C56 H56A 120.1 . .
N1 C57 C58 118.2(10) . .
N1 C57 H57A 120.9 . .
C58 C57 H57A 120.9 . .
C54 C58 C57 121.0(9) . .
C54 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
O28 C59 O27 129.8(9) . .
O28 C59 C60 116.4(11) . .
O27 C59 C60 113.4(11) . .
O28 C59 C60B 115.6(11) . .
O27 C59 C60B 114.0(10) . .
O29 C72 O30 129.9(9) . .
O29 C72 C73B 112.9(11) . .
O30 C72 C73B 113.0(11) . .
O29 C72 C73 113.8(12) . .
O30 C72 C73 113.6(13) . .
C10B C9 Sn3 109.0(10) . .
C10 C9 Sn3 109.2(8) . .
C10 C9 H9A 109.8 . .
Sn3 C9 H9A 109.8 . .
C10 C9 H9B 109.9 . .
Sn3 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C10B C9 H9C 109.9 . .
Sn3 C9 H9C 109.9 . .
C10B C9 H9D 109.9 . .
Sn3 C9 H9D 109.9 . .
H9C C9 H9D 108.3 . .
C11 C10 C9 109.6(14) . .
C11 C10 H10A 109.8 . .
C9 C10 H10A 109.8 . .
C11 C10 H10B 109.8 . .
C9 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
C10 C11 C12 109.2(14) . .
C10 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
C10 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
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 . .
C9 C10B C11B 110.9(16) . .
C9 C10B H10C 109.5 . .
C11B C10B H10C 109.5 . .
C9 C10B H10D 109.5 . .
C11B C10B H10D 109.5 . .
H10C C10B H10D 108.0 . .
C10B C11B C12B 104.7(15) . .
C10B C11B H11C 110.8 . .
C12B C11B H11C 110.8 . .
C10B C11B H11D 110.8 . .
C12B C11B H11D 110.8 . .
H11C C11B H11D 108.9 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C14 C13 Sn4 115.4(10) . .
C14B C13 Sn4 117.0(9) . .
C14 C13 H13A 108.4 . .
Sn4 C13 H13A 108.4 . .
C14 C13 H13B 108.4 . .
Sn4 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
C14B C13 H13C 108.0 . .
Sn4 C13 H13C 108.0 . .
C14B C13 H13D 108.0 . .
Sn4 C13 H13D 108.0 . .
H13C C13 H13D 107.3 . .
C13 C14 C15 114.4(15) . .
C13 C14 H14A 108.7 . .
C15 C14 H14A 108.7 . .
C13 C14 H14B 108.7 . .
C15 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C14 C15 C16 102.7(14) . .
C14 C15 H15A 111.2 . .
C16 C15 H15A 111.2 . .
C14 C15 H15B 111.2 . .
C16 C15 H15B 111.2 . .
H15A C15 H15B 109.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C14B C15B 108.5(13) . .
C13 C14B H14C 110.0 . .
C15B C14B H14C 110.0 . .
C13 C14B H14D 110.0 . .
C15B C14B H14D 110.0 . .
H14C C14B H14D 108.4 . .
C16B C15B C14B 106.9(14) . .
C16B C15B H15C 110.3 . .
C14B C15B H15C 110.3 . .
C16B C15B H15D 110.3 . .
C14B C15B H15D 110.3 . .
H15C C15B H15D 108.6 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C19 C18 C17 109.2(16) . .
C19 C18 H18A 109.8 . .
C17 C18 H18A 109.8 . .
C19 C18 H18B 109.8 . .
C17 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
C18 C19 C20 107.2(15) . .
C18 C19 H19A 110.3 . .
C20 C19 H19A 110.3 . .
C18 C19 H19B 110.3 . .
C20 C19 H19B 110.3 . .
H19A C19 H19B 108.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C18B C19B 108.1(15) . .
C17 C18B H18C 110.1 . .
C19B C18B H18C 110.1 . .
C17 C18B H18D 110.1 . .
C19B C18B H18D 110.1 . .
H18C C18B H18D 108.4 . .
C20B C19B C18B 101.2(14) . .
C20B C19B H19C 111.5 . .
C18B C19B H19C 111.5 . .
C20B C19B H19D 111.5 . .
C18B C19B H19D 111.5 . .
H19C C19B H19D 109.3 . .
C19B C20B H20D 109.5 . .
C19B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C27 C26 C25 112.9(14) . .
C27 C26 H26A 109.0 . .
C25 C26 H26A 109.0 . .
C27 C26 H26B 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C26 C27 C28 109.6(16) . .
C26 C27 H27A 109.7 . .
C28 C27 H27A 109.7 . .
C26 C27 H27B 109.7 . .
C28 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C26B C27B 116.0(14) . .
C25 C26B H26C 108.3 . .
C27B C26B H26C 108.3 . .
C25 C26B H26D 108.3 . .
C27B C26B H26D 108.3 . .
H26C C26B H26D 107.4 . .
C26B C27B C28B 107.5(14) . .
C26B C27B H27C 110.2 . .
C28B C27B H27C 110.2 . .
C26B C27B H27D 110.2 . .
C28B C27B H27D 110.2 . .
H27C C27B H27D 108.5 . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C77 C73 C74 118.6(11) . .
C77 C73 C72 120.7(17) . .
C74 C73 C72 120.7(17) . .
C73 C74 C75 119.4(12) . .
C73 C74 H74A 120.3 . .
C75 C74 H74A 120.3 . .
N3 C75 C74 118.3(13) . .
N3 C75 H75A 120.8 . .
C74 C75 H75A 120.8 . .
C76 N3 O40 117.3(15) . .
C76 N3 C75 122.5(13) . .
O40 N3 C75 117.0(15) . .
N3 C76 C77 119.1(13) . .
N3 C76 H76A 120.4 . .
C77 C76 H76A 120.4 . .
C73 C77 C76 119.8(12) . .
C73 C77 H77A 120.1 . .
C76 C77 H77A 120.1 . .
C74B C73B C77B 116.7(11) . .
C74B C73B C72 121.0(14) . .
C77B C73B C72 122.1(14) . .
C75B C74B C73B 119.0(12) . .
C75B C74B H74B 120.5 . .
C73B C74B H74B 120.5 . .
N3B C75B C74B 121.9(13) . .
N3B C75B H75B 119.0 . .
C74B C75B H75B 119.0 . .
O40B N3B C76B 118.9(14) . .
O40B N3B C75B 118.9(14) . .
C76B N3B C75B 122.1(12) . .
N3B C76B C77B 114.3(13) . .
N3B C76B H76B 122.9 . .
C77B C76B H76B 122.9 . .
C73B C77B C76B 122.5(13) . .
C73B C77B H77B 118.7 . .
C76B C77B H77B 118.7 . .
C63 N2 C62 124.3(12) . .
C63 N2 O39 116.6(14) . .
C62 N2 O39 117.9(14) . .
C61 C60 C64 119.7(10) . .
C61 C60 C59 120.2(14) . .
C64 C60 C59 119.8(14) . .
C60 C61 C62 118.6(12) . .
C60 C61 H61A 120.7 . .
C62 C61 H61A 120.7 . .
N2 C62 C61 118.8(12) . .
N2 C62 H62A 120.6 . .
C61 C62 H62A 120.6 . .
N2 C63 C64 118.1(12) . .
N2 C63 H63A 120.9 . .
C64 C63 H63A 120.9 . .
C60 C64 C63 119.2(11) . .
C60 C64 H64A 120.4 . .
C63 C64 H64A 120.4 . .
O39B N2B C63B 115.5(13) . .
O39B N2B C62B 118.8(13) . .
C63B N2B C62B 125.7(12) . .
C64B C60B C61B 120.9(11) . .
C64B C60B C59 118.2(13) . .
C61B C60B C59 120.9(13) . .
C60B C61B C62B 119.6(12) . .
C60B C61B H61B 120.2 . .
C62B C61B H61B 120.2 . .
N2B C62B C61B 116.8(12) . .
N2B C62B H62B 121.6 . .
C61B C62B H62B 121.6 . .
N2B C63B C64B 118.0(12) . .
N2B C63B H63B 121.0 . .
C64B C63B H63B 121.0 . .
C60B C64B C63B 119.1(12) . .
C60B C64B H64B 120.5 . .
C63B C64B H64B 120.5 . .
C31 C30 C29 114.1(15) . .
C31 C30 H30C 108.7 . .
C29 C30 H30C 108.7 . .
C31 C30 H30D 108.7 . .
C29 C30 H30D 108.7 . .
H30C C30 H30D 107.6 . .
C32 C31 C30 112.1(15) . .
C32 C31 H31C 109.2 . .
C30 C31 H31C 109.2 . .
C32 C31 H31D 109.2 . .
C30 C31 H31D 109.2 . .
H31C C31 H31D 107.9 . .
C31 C32 H32D 109.5 . .
C31 C32 H32E 109.5 . .
H32D C32 H32E 109.5 . .
C31 C32 H32F 109.5 . .
H32D C32 H32F 109.5 . .
H32E C32 H32F 109.5 . .
C29 C30B C31B 108.2(13) . .
C29 C30B H30A 110.1 . .
C31B C30B H30A 110.1 . .
C29 C30B H30B 110.1 . .
C31B C30B H30B 110.1 . .
H30A C30B H30B 108.4 . .
C30B C31B C32B 106.1(13) . .
C30B C31B H31A 110.5 . .
C32B C31B H31A 110.5 . .
C30B C31B H31B 110.5 . .
C32B C31B H31B 110.5 . .
H31A C31B H31B 108.7 . .
C31B C32B H32A 109.5 . .
C31B C32B H32B 109.5 . .
H32A C32B H32B 109.5 . .
C31B C32B H32C 109.5 . .
H32A C32B H32C 109.5 . .
H32B C32B H32C 109.5 . .
C37 C38 C39 98.5(13) . .
C37 C38 H38C 112.1 . .
C39 C38 H38C 112.1 . .
C37 C38 H38D 112.1 . .
C39 C38 H38D 112.1 . .
H38C C38 H38D 109.7 . .
C38 C39 C40 96.2(13) . .
C38 C39 H39C 112.5 . .
C40 C39 H39C 112.5 . .
C38 C39 H39D 112.5 . .
C40 C39 H39D 112.5 . .
H39C C39 H39D 110.0 . .
C39 C40 H40D 109.5 . .
C39 C40 H40E 109.5 . .
H40D C40 H40E 109.5 . .
C39 C40 H40F 109.5 . .
H40D C40 H40F 109.5 . .
H40E C40 H40F 109.5 . .
C37 C38B C39B 112.3(14) . .
C37 C38B H38A 109.1 . .
C39B C38B H38A 109.1 . .
C37 C38B H38B 109.1 . .
C39B C38B H38B 109.1 . .
H38A C38B H38B 107.9 . .
C40B C39B C38B 116.7(17) . .
C40B C39B H39A 108.1 . .
C38B C39B H39A 108.1 . .
C40B C39B H39B 108.1 . .
C38B C39B H39B 108.1 . .
H39A C39B H39B 107.3 . .
C39B C40B H40A 109.5 . .
C39B C40B H40B 109.5 . .
H40A C40B H40B 109.5 . .
C39B C40B H40C 109.5 . .
H40A C40B H40C 109.5 . .
H40B C40B H40C 109.5 . .
C41 C42 C43 115.5(17) . .
C41 C42 H42C 108.4 . .
C43 C42 H42C 108.4 . .
C41 C42 H42D 108.4 . .
C43 C42 H42D 108.4 . .
H42C C42 H42D 107.5 . .
C44 C43 C42 115.3(18) . .
C44 C43 H43C 108.5 . .
C42 C43 H43C 108.5 . .
C44 C43 H43D 108.4 . .
C42 C43 H43D 108.4 . .
H43C C43 H43D 107.5 . .
C43 C44 H44D 109.5 . .
C43 C44 H44E 109.5 . .
H44D C44 H44E 109.5 . .
C43 C44 H44F 109.5 . .
H44D C44 H44F 109.5 . .
H44E C44 H44F 109.5 . .
C41 C42B C43B 106.5(13) . .
C41 C42B H42A 110.4 . .
C43B C42B H42A 110.4 . .
C41 C42B H42B 110.4 . .
C43B C42B H42B 110.4 . .
H42A C42B H42B 108.6 . .
C44B C43B C42B 106.5(14) . .
C44B C43B H43A 110.4 . .
C42B C43B H43A 110.4 . .
C44B C43B H43B 110.4 . .
C42B C43B H43B 110.4 . .
H43A C43B H43B 108.6 . .
C43B C44B H44A 109.5 . .
C43B C44B H44B 109.5 . .
H44A C44B H44B 109.5 . .
C43B C44B H44C 109.5 . .
H44A C44B H44C 109.5 . .
H44B C44B H44C 109.5 . .
C46 C45 Sn12 125.9(10) . .
C46B C45 Sn12 112.7(8) . .
C46 C45 H45C 105.9 . .
Sn12 C45 H45C 105.9 . .
C46 C45 H45D 105.9 . .
Sn12 C45 H45D 105.9 . .
H45C C45 H45D 106.2 . .
C46B C45 H45A 109.1 . .
Sn12 C45 H45A 109.1 . .
C46B C45 H45B 109.1 . .
Sn12 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
C45 C46 C47 109.0(12) . .
C45 C46 H46C 109.9 . .
C47 C46 H46C 109.9 . .
C45 C46 H46D 109.9 . .
C47 C46 H46D 109.9 . .
H46C C46 H46D 108.3 . .
C48 C47 C46 106.0(12) . .
C48 C47 H47C 110.5 . .
C46 C47 H47C 110.5 . .
C48 C47 H47D 110.5 . .
C46 C47 H47D 110.5 . .
H47C C47 H47D 108.7 . .
C47 C48 H48D 109.5 . .
C47 C48 H48E 109.5 . .
H48D C48 H48E 109.5 . .
C47 C48 H48F 109.5 . .
H48D C48 H48F 109.5 . .
H48E C48 H48F 109.5 . .
C45 C46B C47B 107.8(11) . .
C45 C46B H46A 110.1 . .
C47B C46B H46A 110.1 . .
C45 C46B H46B 110.1 . .
C47B C46B H46B 110.1 . .
H46A C46B H46B 108.5 . .
C48B C47B C46B 109.7(12) . .
C48B C47B H47A 109.7 . .
C46B C47B H47A 109.7 . .
C48B C47B H47B 109.7 . .
C46B C47B H47B 109.7 . .
H47A C47B H47B 108.2 . .
C47B C48B H48A 109.5 . .
C47B C48B H48B 109.5 . .
H48A C48B H48B 109.5 . .
C47B C48B H48C 109.5 . .
H48A C48B H48C 109.5 . .
H48B C48B H48C 109.5 . .
C33 C34 C35 104.1(14) . .
C33 C34 H34A 110.9 . .
C35 C34 H34A 110.9 . .
C33 C34 H34B 110.9 . .
C35 C34 H34B 110.9 . .
H34A C34 H34B 109.0 . .
C34 C35 C36 98.7(13) . .
C34 C35 H35A 112.0 . .
C36 C35 H35A 112.0 . .
C34 C35 H35B 112.0 . .
C36 C35 H35B 112.0 . .
H35A C35 H35B 109.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35B C34B C33 106.4(12) . .
C35B C34B H34C 110.4 . .
C33 C34B H34C 110.4 . .
C35B C34B H34D 110.4 . .
C33 C34B H34D 110.4 . .
H34C C34B H34D 108.6 . .
C36B C35B C34B 112.9(15) . .
C36B C35B H35C 109.0 . .
C34B C35B H35C 109.0 . .
C36B C35B H35D 109.0 . .
C34B C35B H35D 109.0 . .
H35C C35B H35D 107.8 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C21 C22 C23 113.8(14) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 101.2(14) . .
C22 C23 H23A 111.5 . .
C24 C23 H23A 111.5 . .
C22 C23 H23B 111.5 . .
C24 C23 H23B 111.5 . .
H23A C23 H23B 109.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C22B C23B 116.3(15) . .
C21 C22B H22C 108.2 . .
C23B C22B H22C 108.2 . .
C21 C22B H22D 108.2 . .
C23B C22B H22D 108.2 . .
H22C C22B H22D 107.4 . .
C24B C23B C22B 104.5(13) . .
C24B C23B H23C 110.8 . .
C22B C23B H23C 110.8 . .
C24B C23B H23D 110.8 . .
C22B C23B H23D 110.8 . .
H23C C23B H23D 108.9 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C49 C50 C51 112.7(17) . .
C49 C50 H50A 109.0 . .
C51 C50 H50A 109.0 . .
C49 C50 H50B 109.0 . .
C51 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C50 C51 C52 112.4(18) . .
C50 C51 H51A 109.1 . .
C52 C51 H51A 109.1 . .
C50 C51 H51B 109.1 . .
C52 C51 H51B 109.1 . .
H51A C51 H51B 107.9 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C50B C51B 121.4(14) . .
C49 C50B H50C 107.0 . .
C51B C50B H50C 107.0 . .
C49 C50B H50D 107.0 . .
C51B C50B H50D 107.0 . .
H50C C50B H50D 106.7 . .
C50B C51B C52B 118.5(15) . .
C50B C51B H51C 107.7 . .
C52B C51B H51C 107.7 . .
C50B C51B H51D 107.7 . .
C52B C51B H51D 107.7 . .
H51C C51B H51D 107.1 . .
C51B C52B H52D 109.5 . .
C51B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
C51B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 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 2.060(4) .
Sn1 O2 2.059(4) .
Sn1 O1 2.067(4) .
Sn1 O4 2.066(3) .
Sn1 O5 2.082(4) .
Sn1 O4 2.089(3) 2_665
Sn1 Sn1 3.1453(10) 2_665
Sn2 O7 2.002(4) .
Sn2 O11 2.012(4) .
Sn2 O14 2.032(4) .
Sn2 O4 2.080(3) .
Sn2 O9 2.099(4) .
Sn2 O6 2.107(4) .
Sn2 Sn5 3.2848(9) .
Sn2 Sn3 3.2924(9) .
Sn3 O17 2.080(4) .
Sn3 O7 2.088(4) .
Sn3 O8 2.105(4) .
Sn3 O3 2.127(4) .
Sn3 C9 2.168(7) .
Sn3 O6 2.198(4) .
Sn4 O23 2.078(5) .
Sn4 O17 2.093(4) .
Sn4 O14 2.101(4) .
Sn4 O20 2.140(5) .
Sn4 C13 2.152(7) .
Sn4 O26 2.197(5) .
Sn4 Sn10 3.2728(8) .
Sn5 O15 2.079(4) .
Sn5 O11 2.084(4) .
Sn5 O10 2.109(4) .
Sn5 O1 2.133(4) 2_665
Sn5 C17 2.151(7) .
Sn5 O9 2.212(4) .
Sn6 O7 2.033(4) .
Sn6 O13 2.080(4) .
Sn6 O12 2.122(4) .
Sn6 O5 2.151(4) .
Sn6 C21 2.155(7) .
Sn6 O8 2.185(4) .
Sn7 O14 2.082(4) .
Sn7 O22 2.082(5) .
Sn7 O15 2.100(4) .
Sn7 C25 2.116(7) .
Sn7 O20 2.130(4) .
Sn7 O29 2.178(6) .
Sn7 Sn12 3.2747(9) .
Sn8 O11 2.025(4) .
Sn8 O16 2.104(4) .
Sn8 O12 2.126(4) .
Sn8 O2 2.162(4) 2_665
Sn8 C29 2.171(6) .
Sn8 O10 2.172(4) .
Sn9 O22 1.969(4) .
Sn9 O23 1.971(5) .
Sn9 O21 1.988(4) .
Sn9 C33 2.117(9) .
Sn10 O23 2.063(4) .
Sn10 O13 2.099(4) .
Sn10 O17 2.106(5) .
Sn10 C37 2.139(8) .
Sn10 O19 2.150(5) .
Sn10 O25 2.225(5) .
Sn10 Sn13 3.2825(9) .
Sn11 O21 2.065(4) .
Sn11 O16 2.065(4) .
Sn11 O24 2.102(5) .
Sn11 C41 2.124(8) .
Sn11 O18 2.168(5) .
Sn11 O28 2.184(5) .
Sn11 Sn12 3.2850(9) .
Sn12 O22 2.067(4) .
Sn12 O15 2.097(5) .
Sn12 O16 2.103(4) .
Sn12 C45 2.126(8) .
Sn12 O24 2.148(5) .
Sn12 O30 2.252(5) .
Sn13 O21 2.084(5) .
Sn13 O19 2.097(4) .
Sn13 O13 2.108(4) .
Sn13 C49 2.153(7) .
Sn13 O18 2.176(5) .
Sn13 O27 2.230(6) .
O25 C53 1.231(8) .
O26 C53 1.250(9) .
O27 C59 1.246(10) .
O28 C59 1.235(10) .
O29 C72 1.204(11) .
O30 C72 1.248(10) .
O31 N1 1.355(8) .
N1 C56 1.310(11) .
N1 C57 1.348(11) .
C17 C18B 1.481(16) .
C17 C18 1.530(17) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C21 C22B 1.375(15) .
C21 C22 1.406(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C21 H21D 0.9700 .
C25 C26B 1.458(14) .
C25 C26 1.523(14) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C29 C30B 1.456(15) .
C29 C30 1.560(17) .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C33 C34 1.480(16) .
C33 C34B 1.533(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C33 H33D 0.9700 .
C37 C38 1.534(17) .
C37 C38B 1.552(15) .
C37 H37C 0.9700 .
C37 H37D 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C41 C42 1.461(16) .
C41 C42B 1.514(16) .
C41 H41C 0.9700 .
C41 H41D 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C49 C50B 1.430(15) .
C49 C50 1.468(17) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
C53 C54 1.524(9) .
C54 C58 1.353(11) .
C54 C55 1.375(10) .
C55 C56 1.381(10) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 C58 1.370(10) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.513(12) .
C59 C60B 1.526(12) .
C72 C73B 1.558(12) .
C72 C73 1.588(14) .
C9 C10B 1.527(16) .
C9 C10 1.640(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C9 H9D 0.9700 .
C10 C11 1.535(16) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.635(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10B C11B 1.510(17) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B C12B 1.581(18) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13 C14 1.493(15) .
C13 C14B 1.535(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C14 C15 1.497(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.597(17) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C14B C15B 1.523(16) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.524(15) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
C18 C19 1.544(17) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.513(17) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18B C19B 1.575(17) .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B C20B 1.528(17) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
C26 C27 1.506(16) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.499(17) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26B C27B 1.489(15) .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
C27B C28B 1.502(16) .
C27B H27C 0.9700 .
C27B H27D 0.9700 .
C28B H28D 0.9600 .
C28B H28E 0.9600 .
C28B H28F 0.9600 .
C73 C77 1.376(9) .
C73 C74 1.382(9) .
C74 C75 1.400(9) .
C74 H74A 0.9300 .
C75 N3 1.329(14) .
C75 H75A 0.9300 .
N3 C76 1.315(14) .
N3 O40 1.337(14) .
C76 C77 1.388(9) .
C76 H76A 0.9300 .
C77 H77A 0.9300 .
C73B C74B 1.383(15) .
C73B C77B 1.382(14) .
C74B C75B 1.384(14) .
C74B H74B 0.9300 .
C75B N3B 1.341(14) .
C75B H75B 0.9300 .
N3B O40B 1.353(13) .
N3B C76B 1.356(14) .
C76B C77B 1.422(15) .
C76B H76B 0.9300 .
C77B H77B 0.9300 .
N2 C63 1.319(14) .
N2 C62 1.322(14) .
N2 O39 1.349(13) .
C60 C61 1.373(9) .
C60 C64 1.376(9) .
C61 C62 1.388(9) .
C61 H61A 0.9300 .
C62 H62A 0.9300 .
C63 C64 1.384(9) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
N2B O39B 1.322(13) .
N2B C63B 1.367(14) .
N2B C62B 1.348(14) .
C60B C64B 1.399(14) .
C60B C61B 1.391(14) .
C61B C62B 1.454(14) .
C61B H61B 0.9300 .
C62B H62B 0.9300 .
C63B C64B 1.427(14) .
C63B H63B 0.9300 .
C64B H64B 0.9300 .
C30 C31 1.511(16) .
C30 H30C 0.9700 .
C30 H30D 0.9700 .
C31 C32 1.514(17) .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C32 H32D 0.9600 .
C32 H32E 0.9600 .
C32 H32F 0.9600 .
C30B C31B 1.579(16) .
C30B H30A 0.9700 .
C30B H30B 0.9700 .
C31B C32B 1.559(16) .
C31B H31A 0.9700 .
C31B H31B 0.9700 .
C32B H32A 0.9600 .
C32B H32B 0.9600 .
C32B H32C 0.9600 .
C38 C39 1.657(18) .
C38 H38C 0.9700 .
C38 H38D 0.9700 .
C39 C40 1.560(18) .
C39 H39C 0.9700 .
C39 H39D 0.9700 .
C40 H40D 0.9600 .
C40 H40E 0.9600 .
C40 H40F 0.9600 .
C38B C39B 1.491(16) .
C38B H38A 0.9700 .
C38B H38B 0.9700 .
C39B C40B 1.463(16) .
C39B H39A 0.9700 .
C39B H39B 0.9700 .
C40B H40A 0.9600 .
C40B H40B 0.9600 .
C40B H40C 0.9600 .
C42 C43 1.474(16) .
C42 H42C 0.9700 .
C42 H42D 0.9700 .
C43 C44 1.481(18) .
C43 H43C 0.9700 .
C43 H43D 0.9700 .
C44 H44D 0.9600 .
C44 H44E 0.9600 .
C44 H44F 0.9600 .
C42B C43B 1.559(16) .
C42B H42A 0.9700 .
C42B H42B 0.9700 .
C43B C44B 1.535(17) .
C43B H43A 0.9700 .
C43B H43B 0.9700 .
C44B H44A 0.9600 .
C44B H44B 0.9600 .
C44B H44C 0.9600 .
C45 C46 1.519(10) .
C45 C46B 1.527(9) .
C45 H45C 0.9700 .
C45 H45D 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.554(10) .
C46 H46C 0.9700 .
C46 H46D 0.9700 .
C47 C48 1.510(10) .
C47 H47C 0.9700 .
C47 H47D 0.9700 .
C48 H48D 0.9600 .
C48 H48E 0.9600 .
C48 H48F 0.9600 .
C46B C47B 1.541(10) .
C46B H46A 0.9700 .
C46B H46B 0.9700 .
C47B C48B 1.501(10) .
C47B H47A 0.9700 .
C47B H47B 0.9700 .
C48B H48A 0.9600 .
C48B H48B 0.9600 .
C48B H48C 0.9600 .
C34 C35 1.562(17) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.650(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C34B C35B 1.532(15) .
C34B H34C 0.9700 .
C34B H34D 0.9700 .
C35B C36B 1.439(15) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36B H36D 0.9600 .
C36B H36E 0.9600 .
C36B H36F 0.9600 .
C22 C23 1.536(16) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.587(17) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C22B C23B 1.589(15) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B C24B 1.476(16) .
C23B H23C 0.9700 .
C23B H23D 0.9700 .
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
C50 C51 1.512(18) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.495(18) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C50B C51B 1.456(15) .
C50B H50C 0.9700 .
C50B H50D 0.9700 .
C51B C52B 1.464(17) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
C52B H52D 0.9600 .
C52B H52E 0.9600 .
C52B H52F 0.9600 .
