#------------------------------------------------------------------------------
#$Date: 2019-08-13 03:22:53 +0300 (Tue, 13 Aug 2019) $
#$Revision: 217500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552183.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_1552183
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            'C158 H340 Cl12 N8 O92 Sn30'
_chemical_formula_weight         7810.46
_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                87.755(8)
_cell_angle_beta                 84.536(9)
_cell_angle_gamma                65.502(6)
_cell_formula_units_Z            1
_cell_length_a                   16.627(3)
_cell_length_b                   19.217(4)
_cell_length_c                   24.646(6)
_cell_measurement_reflns_used    17238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3392
_cell_measurement_theta_min      2.0276
_cell_volume                     7133(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.944
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55917
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.299
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         30324
_refine_ls_number_restraints     2090
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.006
_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          0.1458
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20980
_reflns_number_total             30324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02503k2.cif
_cod_data_source_block           x_sq_CCDC1
_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               1552183
_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 0.52103(5) 0.46425(4) 0.13534(2) 0.04770(18) Uani 1 1 d . . . . .
Sn2 Sn 0.53147(5) 0.41178(4) -0.01099(3) 0.04997(18) Uani 1 1 d . . . . .
Sn3 Sn 0.56305(5) 0.33694(5) 0.25713(3) 0.0580(2) Uani 1 1 d . . . . .
Sn4 Sn 0.57780(5) 0.28048(5) 0.11492(3) 0.0565(2) Uani 1 1 d . . . . .
Sn5 Sn 0.49562(6) 0.52285(5) 0.28049(3) 0.0593(2) Uani 1 1 d . . . . .
Sn6 Sn 0.44373(6) 0.64916(5) 0.16094(3) 0.0583(2) Uani 1 1 d . . . . .
Sn7 Sn 0.27902(5) 0.60696(4) 0.12533(3) 0.05219(19) Uani 1 1 d . . . . .
Sn8 Sn 0.36164(5) 0.37844(5) 0.09738(3) 0.05179(19) Uani 1 1 d . . . . .
Sn9 Sn 0.42096(6) 0.26881(5) 0.22678(3) 0.0596(2) Uani 1 1 d . . . . .
Sn10 Sn 0.33222(5) 0.44210(5) 0.31095(3) 0.0578(2) Uani 1 1 d D . . . .
Sn11 Sn 0.13898(5) 0.57281(5) 0.24679(3) 0.0619(2) Uani 1 1 d . . . . .
Sn12 Sn 0.28570(6) 0.63989(5) 0.27275(3) 0.0600(2) Uani 1 1 d . . . . .
Sn13 Sn 0.20697(6) 0.38410(5) 0.22399(3) 0.0616(2) Uani 1 1 d . . . . .
Sn14 Sn 0.20129(9) 0.13059(8) 0.40811(5) 0.1113(4) Uani 1 1 d D U . . .
Sn15 Sn 0.18941(9) 0.14985(7) 0.54459(5) 0.1065(4) Uani 1 1 d D U . . .
Cl1 Cl 0.2393(4) 0.2389(3) 0.3840(2) 0.1362(19) Uani 1 1 d . U . . .
Cl2 Cl 0.2003(6) 0.2702(4) 0.5505(3) 0.195(3) Uani 1 1 d . U . . .
Cl3 Cl 0.0743(4) 0.1769(4) 0.3556(3) 0.164(2) Uani 1 1 d . U . . .
Cl4 Cl 0.0524(4) 0.1901(4) 0.6051(3) 0.167(2) Uani 1 1 d . U . . .
Cl5 Cl 0.7254(3) 0.5380(3) 0.07223(17) 0.1150(16) Uani 1 1 d . . . . .
Cl6 Cl 0.5467(8) 0.1865(4) -0.0213(3) 0.238(4) Uani 1 1 d . . . . .
O5 O 0.5961(5) 0.3117(4) 0.0310(3) 0.058(2) Uani 1 1 d . . . . .
O6 O 0.4142(5) 0.6259(5) 0.2423(3) 0.061(2) Uani 1 1 d . . . . .
O7 O 0.5305(5) 0.4842(4) 0.0509(2) 0.0496(17) Uani 1 1 d . . . . .
O8 O 0.2373(5) 0.6049(4) 0.2086(3) 0.0553(19) Uani 1 1 d . . . . .
O9 O 0.5223(5) 0.4442(4) 0.2171(2) 0.0562(19) Uani 1 1 d . . . . .
O10 O 0.6364(5) 0.3607(5) 0.1279(3) 0.061(2) Uani 1 1 d . . . . .
O11 O 0.4680(5) 0.3884(4) 0.1220(3) 0.0539(18) Uani 1 1 d . . . . .
O12 O 0.6579(5) 0.3994(4) -0.0420(3) 0.0567(19) Uani 1 1 d . . . . .
O14 O 0.5277(5) 0.3466(4) -0.0742(3) 0.060(2) Uani 1 1 d . . . . .
O15 O 0.5435(5) 0.2714(4) 0.1977(3) 0.061(2) Uani 1 1 d . . . . .
O16 O 0.2361(5) 0.4647(4) 0.2635(3) 0.0569(19) Uani 1 1 d . . . . .
O17 O 0.5688(5) 0.5455(5) 0.1526(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.5256(5) 0.4166(5) 0.3244(3) 0.066(2) Uani 1 1 d . . . . .
O19 O 0.4108(5) 0.4119(4) 0.0189(3) 0.0564(19) Uani 1 1 d . . . . .
O20 O 0.3696(5) 0.5257(4) 0.2909(3) 0.059(2) Uani 1 1 d . . . . .
O21 O 0.4072(5) 0.5610(4) 0.1433(3) 0.0508(17) Uani 1 1 d . . . . .
O22 O 0.3303(5) 0.3486(5) 0.1777(3) 0.0581(19) Uani 1 1 d . . . . .
O23 O 0.3074(5) 0.7027(4) 0.1470(3) 0.060(2) Uani 1 1 d . . . . .
O24 O 0.4686(5) 0.2622(4) 0.0933(3) 0.060(2) Uani 1 1 d . . . . .
O25 O 0.1063(6) 0.4091(6) 0.2953(4) 0.083(3) Uani 1 1 d . . . . .
O27 O 0.4296(5) 0.3556(4) 0.2704(3) 0.0581(19) Uani 1 1 d . . . . .
O29 O 0.2821(5) 0.4962(4) 0.1155(3) 0.0557(18) Uani 1 1 d . . . . .
O30 O 0.4748(6) 0.2042(5) 0.3024(3) 0.073(2) Uani 1 1 d . . . . .
O31 O 0.1876(5) 0.6044(5) 0.3123(3) 0.068(2) Uani 1 1 d . . . . .
O32 O 0.1392(5) 0.4936(5) 0.1847(3) 0.070(2) Uani 1 1 d . . . . .
O33 O 0.5750(6) 0.2496(5) 0.3210(3) 0.076(3) Uani 1 1 d . . . . .
O34 O 0.3085(7) 0.6553(5) 0.3590(3) 0.078(3) Uani 1 1 d . . . . .
O35 O 0.2954(5) 0.3056(5) 0.2758(3) 0.068(2) Uani 1 1 d . . . . .
O36 O 0.0611(6) 0.5347(5) 0.3083(4) 0.085(3) Uani 1 1 d . . . . .
O38 O 0.0582(9) -0.2314(7) 0.5182(6) 0.140(5) Uani 1 1 d . . . . .
O39 O 0.4559(6) 0.5724(6) 0.3639(3) 0.081(3) Uani 1 1 d . . . . .
O44 O 0.1169(8) 0.1885(7) 0.4771(5) 0.120(3) Uani 1 1 d . U . . .
O45 O 0.2805(8) 0.1069(7) 0.4743(5) 0.120(3) Uani 1 1 d . U . . .
O47 O 0.1609(9) 0.0453(7) 0.5319(5) 0.118(3) Uani 1 1 d . U . . .
O62 O 0.3386(8) 0.6353(10) 0.6124(4) 0.161(7) Uani 1 1 d . . . . .
O63 O 0.5909(9) 0.0394(7) 0.5242(5) 0.140(5) Uani 1 1 d . . . . .
O65 O 0.1610(9) 0.0375(7) 0.4408(5) 0.122(3) Uani 1 1 d . U . . .
O67 O -0.1344(11) 0.4549(8) 0.5144(6) 0.208(9) Uani 1 1 d . . . . .
N1 N -0.0845(11) 0.4582(8) 0.4711(7) 0.153(8) Uani 1 1 d . . . . .
N2 N 0.5717(11) 0.0823(8) 0.4791(6) 0.114(5) Uani 1 1 d . . . . .
N3 N 0.3464(10) 0.6333(9) 0.5574(5) 0.117(5) Uani 1 1 d . . . . .
N4 N 0.0792(9) -0.1721(8) 0.5119(8) 0.104(4) Uani 1 1 d . . . . .
C9 C 0.7027(9) 0.3019(10) 0.2514(8) 0.118(5) Uani 1 1 d D U . . .
H9A H 0.726069 0.281904 0.215015 0.142 Uiso 0.479(5) 1 calc R U P A 1
H9B H 0.713928 0.347100 0.255107 0.142 Uiso 0.479(5) 1 calc R U P A 1
H9C H 0.718501 0.326656 0.219735 0.142 Uiso 0.521(5) 1 calc R U P A 2
H9D H 0.716786 0.321665 0.283137 0.142 Uiso 0.521(5) 1 calc R U P A 2
C10 C 0.755(2) 0.2436(15) 0.2911(13) 0.150(8) Uani 0.479(5) 1 d D U P A 1
H10A H 0.722760 0.253748 0.326911 0.180 Uiso 0.479(5) 1 calc R U P A 1
H10B H 0.811372 0.246482 0.293649 0.180 Uiso 0.479(5) 1 calc R U P A 1
C11 C 0.771(3) 0.1648(13) 0.2723(17) 0.159(8) Uani 0.479(5) 1 d D U P A 1
H11A H 0.787503 0.159331 0.233429 0.190 Uiso 0.479(5) 1 calc R U P A 1
H11B H 0.717240 0.156076 0.279946 0.190 Uiso 0.479(5) 1 calc R U P A 1
C12 C 0.846(3) 0.1075(18) 0.304(2) 0.189(12) Uani 0.479(5) 1 d D U P A 1
H12A H 0.858661 0.056256 0.293572 0.283 Uiso 0.479(5) 1 calc R U P A 1
H12B H 0.898592 0.116858 0.296321 0.283 Uiso 0.479(5) 1 calc R U P A 1
H12C H 0.828690 0.113620 0.342598 0.283 Uiso 0.479(5) 1 calc R U P A 1
C10B C 0.7621(15) 0.2177(14) 0.2474(17) 0.144(8) Uani 0.521(5) 1 d D U P A 2
H10C H 0.759821 0.198637 0.211984 0.173 Uiso 0.521(5) 1 calc R U P A 2
H10D H 0.741666 0.190066 0.275094 0.173 Uiso 0.521(5) 1 calc R U P A 2
C11B C 0.8570(13) 0.2046(16) 0.2552(18) 0.149(8) Uani 0.521(5) 1 d D U P A 2
H11C H 0.882942 0.220604 0.222876 0.179 Uiso 0.521(5) 1 calc R U P A 2
H11D H 0.857709 0.234426 0.285885 0.179 Uiso 0.521(5) 1 calc R U P A 2
C12B C 0.910(2) 0.1202(18) 0.266(2) 0.180(11) Uani 0.521(5) 1 d D U P A 2
H12E H 0.970266 0.111129 0.270614 0.270 Uiso 0.521(5) 1 calc R U P A 2
H12F H 0.884378 0.104837 0.297798 0.270 Uiso 0.521(5) 1 calc R U P A 2
H12G H 0.909527 0.091060 0.234997 0.270 Uiso 0.521(5) 1 calc R U P A 2
C13 C 0.6929(11) 0.1731(8) 0.1054(8) 0.140(7) Uani 1 1 d D U . . .
H13A H 0.697471 0.145285 0.139437 0.169 Uiso 0.479(5) 1 calc R U P A 1
H13B H 0.683013 0.143436 0.077875 0.169 Uiso 0.479(5) 1 calc R U P A 1
H13C H 0.715922 0.165468 0.067372 0.169 Uiso 0.521(5) 1 calc R U P A 2
H13D H 0.738894 0.173603 0.126569 0.169 Uiso 0.521(5) 1 calc R U P A 2
C14 C 0.7829(15) 0.1775(15) 0.089(2) 0.165(9) Uani 0.479(5) 1 d D U P A 1
H14C H 0.783031 0.200262 0.053339 0.198 Uiso 0.479(5) 1 calc R U P A 1
H14D H 0.794371 0.208132 0.115273 0.198 Uiso 0.479(5) 1 calc R U P A 1
C15 C 0.8533(15) 0.0949(16) 0.089(2) 0.172(9) Uani 0.479(5) 1 d D U P A 1
H15C H 0.850010 0.071694 0.124369 0.206 Uiso 0.479(5) 1 calc R U P A 1
H15D H 0.842666 0.065393 0.061782 0.206 Uiso 0.479(5) 1 calc R U P A 1
C16 C 0.9434(16) 0.095(2) 0.077(2) 0.204(14) Uani 0.479(5) 1 d D U P A 1
H16D H 0.987727 0.043081 0.076501 0.306 Uiso 0.479(5) 1 calc R U P A 1
H16E H 0.946490 0.117387 0.041495 0.306 Uiso 0.479(5) 1 calc R U P A 1
H16F H 0.953813 0.123671 0.103903 0.306 Uiso 0.479(5) 1 calc R U P A 1
C14B C 0.6669(18) 0.1092(14) 0.1245(17) 0.179(9) Uani 0.521(5) 1 d D U P A 2
H14A H 0.612614 0.115515 0.109326 0.215 Uiso 0.521(5) 1 calc R U P A 2
H14B H 0.656542 0.110336 0.163956 0.215 Uiso 0.521(5) 1 calc R U P A 2
C15B C 0.742(2) 0.0328(12) 0.1061(17) 0.183(9) Uani 0.521(5) 1 d D U P A 2
H15A H 0.751743 0.030346 0.066663 0.219 Uiso 0.521(5) 1 calc R U P A 2
H15B H 0.727808 -0.009543 0.119037 0.219 Uiso 0.521(5) 1 calc R U P A 2
C16B C 0.824(2) 0.031(2) 0.132(2) 0.216(13) Uani 0.521(5) 1 d D U P A 2
H16A H 0.874143 -0.016382 0.121756 0.324 Uiso 0.521(5) 1 calc R U P A 2
H16B H 0.836493 0.073044 0.118636 0.324 Uiso 0.521(5) 1 calc R U P A 2
H16C H 0.812714 0.033415 0.170670 0.324 Uiso 0.521(5) 1 calc R U P A 2
C17 C 0.6183(11) 0.5356(11) 0.2820(6) 0.111(5) Uani 1 1 d D U . . .
H17A H 0.665481 0.491865 0.263718 0.133 Uiso 0.479(5) 1 calc R U P A 1
H17B H 0.613630 0.580711 0.261074 0.133 Uiso 0.479(5) 1 calc R U P A 1
H17C H 0.661180 0.488622 0.296559 0.133 Uiso 0.521(5) 1 calc R U P A 2
H17D H 0.639770 0.539760 0.244579 0.133 Uiso 0.521(5) 1 calc R U P A 2
C18 C 0.6452(19) 0.543(3) 0.3377(10) 0.136(8) Uani 0.479(5) 1 d D U P A 1
H18A H 0.601557 0.588996 0.355250 0.163 Uiso 0.479(5) 1 calc R U P A 1
H18B H 0.646570 0.499521 0.360079 0.163 Uiso 0.479(5) 1 calc R U P A 1
C19 C 0.735(2) 0.545(2) 0.3335(16) 0.146(8) Uani 0.479(5) 1 d D U P A 1
H19A H 0.736899 0.579493 0.360528 0.176 Uiso 0.479(5) 1 calc R U P A 1
H19B H 0.748143 0.562289 0.297663 0.176 Uiso 0.479(5) 1 calc R U P A 1
C20 C 0.804(2) 0.464(3) 0.343(2) 0.182(11) Uani 0.479(5) 1 d D U P A 1
H20A H 0.862035 0.463060 0.341077 0.273 Uiso 0.479(5) 1 calc R U P A 1
H20B H 0.790650 0.446812 0.379113 0.273 Uiso 0.479(5) 1 calc R U P A 1
H20C H 0.801846 0.429682 0.316513 0.273 Uiso 0.479(5) 1 calc R U P A 1
C18B C 0.6191(18) 0.6011(19) 0.3134(14) 0.134(7) Uani 0.521(5) 1 d D U P A 2
H18C H 0.605963 0.594749 0.351993 0.161 Uiso 0.521(5) 1 calc R U P A 2
H18D H 0.573836 0.648888 0.301673 0.161 Uiso 0.521(5) 1 calc R U P A 2
C19B C 0.710(2) 0.603(2) 0.3036(13) 0.146(8) Uani 0.521(5) 1 d D U P A 2
H19C H 0.755154 0.552534 0.294283 0.175 Uiso 0.521(5) 1 calc R U P A 2
H19D H 0.710281 0.637489 0.273653 0.175 Uiso 0.521(5) 1 calc R U P A 2
C20B C 0.729(3) 0.631(3) 0.3550(15) 0.183(11) Uani 0.521(5) 1 d D U P A 2
H20D H 0.786115 0.632629 0.349898 0.274 Uiso 0.521(5) 1 calc R U P A 2
H20E H 0.684267 0.680976 0.363761 0.274 Uiso 0.521(5) 1 calc R U P A 2
H20F H 0.728959 0.596362 0.384308 0.274 Uiso 0.521(5) 1 calc R U P A 2
C21 C 0.4847(13) 0.7382(11) 0.1757(7) 0.126(6) Uani 1 1 d D U . . .
H21A H 0.438088 0.786595 0.166233 0.152 Uiso 0.479(5) 1 calc R U P A 1
H21B H 0.490027 0.739417 0.214459 0.152 Uiso 0.479(5) 1 calc R U P A 1
H21C H 0.459139 0.778943 0.149720 0.152 Uiso 0.521(5) 1 calc R U P A 2
H21D H 0.459952 0.758800 0.211787 0.152 Uiso 0.521(5) 1 calc R U P A 2
C22 C 0.572(2) 0.732(2) 0.1453(15) 0.144(8) Uani 0.479(5) 1 d D U P A 1
H22A H 0.571841 0.722860 0.106911 0.173 Uiso 0.479(5) 1 calc R U P A 1
H22B H 0.621190 0.690211 0.159761 0.173 Uiso 0.479(5) 1 calc R U P A 1
C23 C 0.580(3) 0.807(3) 0.1528(15) 0.161(9) Uani 0.479(5) 1 d D U P A 1
H23A H 0.626685 0.810517 0.127673 0.194 Uiso 0.479(5) 1 calc R U P A 1
H23B H 0.524477 0.850583 0.146281 0.194 Uiso 0.479(5) 1 calc R U P A 1
C24 C 0.601(4) 0.808(3) 0.2118(16) 0.184(11) Uani 0.479(5) 1 d D U P A 1
H24A H 0.606936 0.854063 0.218777 0.276 Uiso 0.479(5) 1 calc R U P A 1
H24B H 0.554034 0.804433 0.236081 0.276 Uiso 0.479(5) 1 calc R U P A 1
H24C H 0.655670 0.764591 0.217577 0.276 Uiso 0.479(5) 1 calc R U P A 1
C22B C 0.5832(17) 0.7158(19) 0.1721(17) 0.152(8) Uani 0.521(5) 1 d D U P A 2
H22C H 0.608252 0.681515 0.201867 0.182 Uiso 0.521(5) 1 calc R U P A 2
H22D H 0.610100 0.688492 0.138192 0.182 Uiso 0.521(5) 1 calc R U P A 2
C23B C 0.605(2) 0.784(2) 0.1743(17) 0.158(8) Uani 0.521(5) 1 d D U P A 2
H23C H 0.611613 0.793010 0.211695 0.189 Uiso 0.521(5) 1 calc R U P A 2
H23D H 0.557466 0.828611 0.161046 0.189 Uiso 0.521(5) 1 calc R U P A 2
C24B C 0.692(3) 0.768(3) 0.1389(17) 0.184(11) Uani 0.521(5) 1 d D U P A 2
H24D H 0.706327 0.810913 0.140158 0.276 Uiso 0.521(5) 1 calc R U P A 2
H24E H 0.738575 0.723284 0.152489 0.276 Uiso 0.521(5) 1 calc R U P A 2
H24F H 0.684599 0.758773 0.102000 0.276 Uiso 0.521(5) 1 calc R U P A 2
C25 C 0.1510(8) 0.6669(7) 0.0949(5) 0.083(4) Uani 1 1 d D U . . .
H25C H 0.158399 0.663647 0.055469 0.100 Uiso 0.479(5) 1 calc R U P A 1
H25D H 0.113916 0.640727 0.107741 0.100 Uiso 0.479(5) 1 calc R U P A 1
H25A H 0.152810 0.642156 0.061009 0.100 Uiso 0.521(5) 1 calc R U P A 2
H25B H 0.108827 0.656974 0.120431 0.100 Uiso 0.521(5) 1 calc R U P A 2
C26 C 0.1021(17) 0.7510(10) 0.1110(14) 0.119(7) Uani 0.479(5) 1 d D U P A 1
H26A H 0.133459 0.779827 0.093626 0.142 Uiso 0.479(5) 1 calc R U P A 1
H26B H 0.100166 0.756080 0.150166 0.142 Uiso 0.479(5) 1 calc R U P A 1
C27 C 0.0081(16) 0.7826(15) 0.0935(15) 0.127(7) Uani 0.479(5) 1 d D U P A 1
H27A H 0.009764 0.778832 0.054284 0.153 Uiso 0.479(5) 1 calc R U P A 1
H27B H -0.023183 0.753434 0.110388 0.153 Uiso 0.479(5) 1 calc R U P A 1
C28 C -0.039(2) 0.8656(16) 0.1111(18) 0.164(11) Uani 0.479(5) 1 d D U P A 1
H28A H -0.098591 0.886461 0.100392 0.246 Uiso 0.479(5) 1 calc R U P A 1
H28B H -0.040744 0.868841 0.150024 0.246 Uiso 0.479(5) 1 calc R U P A 1
H28C H -0.007912 0.894150 0.094116 0.246 Uiso 0.479(5) 1 calc R U P A 1
C26B C 0.1108(17) 0.7524(9) 0.0839(14) 0.123(7) Uani 0.521(5) 1 d D U P A 2
H26C H 0.150483 0.765378 0.058319 0.147 Uiso 0.521(5) 1 calc R U P A 2
H26D H 0.102566 0.780119 0.117567 0.147 Uiso 0.521(5) 1 calc R U P A 2
C27B C 0.0218(18) 0.7752(14) 0.0606(14) 0.132(7) Uani 0.521(5) 1 d D U P A 2
H27C H 0.030857 0.754385 0.024161 0.159 Uiso 0.521(5) 1 calc R U P A 2
H27D H -0.014527 0.754993 0.083227 0.159 Uiso 0.521(5) 1 calc R U P A 2
C28B C -0.025(2) 0.8619(15) 0.0587(18) 0.180(12) Uani 0.521(5) 1 d D U P A 2
H28D H -0.080775 0.876921 0.044015 0.271 Uiso 0.521(5) 1 calc R U P A 2
H28E H -0.033654 0.882095 0.094893 0.271 Uiso 0.521(5) 1 calc R U P A 2
H28F H 0.011583 0.881488 0.036019 0.271 Uiso 0.521(5) 1 calc R U P A 2
C29 C 0.2624(10) 0.3591(8) 0.0590(6) 0.088(4) Uani 1 1 d D U . . .
H29C H 0.292901 0.342868 0.023119 0.106 Uiso 0.479(5) 1 calc R U P A 1
H29D H 0.266493 0.311983 0.076878 0.106 Uiso 0.479(5) 1 calc R U P A 1
H29A H 0.210294 0.372516 0.084688 0.106 Uiso 0.521(5) 1 calc R U P A 2
H29B H 0.245595 0.393621 0.028222 0.106 Uiso 0.521(5) 1 calc R U P A 2
C30 C 0.1662(17) 0.3919(17) 0.0449(16) 0.149(7) Uani 0.479(5) 1 d D U P A 1
H30C H 0.148521 0.443493 0.030838 0.179 Uiso 0.479(5) 1 calc R U P A 1
H30D H 0.126866 0.392875 0.076836 0.179 Uiso 0.479(5) 1 calc R U P A 1
C31 C 0.163(2) 0.337(2) 0.0003(13) 0.145(7) Uani 0.479(5) 1 d D U P A 1
H31C H 0.103797 0.353810 -0.011031 0.174 Uiso 0.479(5) 1 calc R U P A 1
H31D H 0.203547 0.335013 -0.031419 0.174 Uiso 0.479(5) 1 calc R U P A 1
C32 C 0.192(3) 0.2599(18) 0.0282(16) 0.136(10) Uani 0.479(5) 1 d D U P A 1
H32D H 0.192156 0.222685 0.003326 0.204 Uiso 0.479(5) 1 calc R U P A 1
H32E H 0.250855 0.244738 0.039343 0.204 Uiso 0.479(5) 1 calc R U P A 1
H32F H 0.151806 0.263402 0.059588 0.204 Uiso 0.479(5) 1 calc R U P A 1
C30B C 0.2882(17) 0.2783(12) 0.0388(12) 0.097(6) Uani 0.521(5) 1 d D U P A 2
H30A H 0.347381 0.259337 0.020268 0.116 Uiso 0.521(5) 1 calc R U P A 2
H30B H 0.289285 0.245240 0.069781 0.116 Uiso 0.521(5) 1 calc R U P A 2
C31B C 0.225(2) 0.2756(16) 0.0009(14) 0.130(7) Uani 0.521(5) 1 d D U P A 2
H31A H 0.235825 0.296139 -0.034213 0.156 Uiso 0.521(5) 1 calc R U P A 2
H31B H 0.164693 0.307293 0.015197 0.156 Uiso 0.521(5) 1 calc R U P A 2
C32B C 0.235(3) 0.1949(18) -0.0063(17) 0.164(11) Uani 0.521(5) 1 d D U P A 2
H32A H 0.193113 0.194776 -0.030844 0.247 Uiso 0.521(5) 1 calc R U P A 2
H32B H 0.293842 0.163670 -0.020970 0.247 Uiso 0.521(5) 1 calc R U P A 2
H32C H 0.222798 0.174810 0.028379 0.247 Uiso 0.521(5) 1 calc R U P A 2
C33 C 0.4314(15) 0.1596(10) 0.1947(8) 0.145(7) Uani 1 1 d D U . . .
H33A H 0.393025 0.141781 0.217640 0.174 Uiso 0.479(5) 1 calc R U P A 1
H33B H 0.411791 0.167379 0.158247 0.174 Uiso 0.479(5) 1 calc R U P A 1
H33C H 0.439174 0.124935 0.225401 0.174 Uiso 0.521(5) 1 calc R U P A 2
H33D H 0.374314 0.169210 0.181910 0.174 Uiso 0.521(5) 1 calc R U P A 2
C34 C 0.527(2) 0.0992(18) 0.1932(19) 0.177(9) Uani 0.479(5) 1 d D U P A 1
H34A H 0.566215 0.118621 0.172476 0.212 Uiso 0.479(5) 1 calc R U P A 1
H34B H 0.545356 0.088683 0.229954 0.212 Uiso 0.479(5) 1 calc R U P A 1
C35 C 0.536(2) 0.0264(16) 0.167(2) 0.187(10) Uani 0.479(5) 1 d D U P A 1
H35A H 0.494173 0.038062 0.139657 0.225 Uiso 0.479(5) 1 calc R U P A 1
H35B H 0.522432 -0.005926 0.194691 0.225 Uiso 0.479(5) 1 calc R U P A 1
C36 C 0.632(3) -0.015(2) 0.142(2) 0.207(13) Uani 0.479(5) 1 d D U P A 1
H36A H 0.638703 -0.061541 0.124771 0.311 Uiso 0.479(5) 1 calc R U P A 1
H36B H 0.643998 0.017530 0.114451 0.311 Uiso 0.479(5) 1 calc R U P A 1
H36C H 0.672144 -0.026284 0.169267 0.311 Uiso 0.479(5) 1 calc R U P A 1
C34B C 0.502(2) 0.117(3) 0.1496(13) 0.192(9) Uani 0.521(5) 1 d D U P A 2
H34C H 0.555261 0.081669 0.165360 0.230 Uiso 0.521(5) 1 calc R U P A 2
H34D H 0.516600 0.152479 0.126542 0.230 Uiso 0.521(5) 1 calc R U P A 2
C35B C 0.467(3) 0.072(2) 0.1156(13) 0.197(10) Uani 0.521(5) 1 d D U P A 2
H35C H 0.403406 0.091272 0.122002 0.236 Uiso 0.521(5) 1 calc R U P A 2
H35D H 0.493132 0.018293 0.125369 0.236 Uiso 0.521(5) 1 calc R U P A 2
C36B C 0.494(4) 0.082(3) 0.0544(12) 0.229(13) Uani 0.521(5) 1 d D U P A 2
H36D H 0.473601 0.054915 0.031914 0.343 Uiso 0.521(5) 1 calc R U P A 2
H36E H 0.468581 0.135800 0.045221 0.343 Uiso 0.521(5) 1 calc R U P A 2
H36F H 0.557923 0.063132 0.048574 0.343 Uiso 0.521(5) 1 calc R U P A 2
C37 C 0.311(3) 0.431(3) 0.3969(8) 0.100(10) Uani 0.479(5) 1 d D U P A 1
H37A H 0.319599 0.472764 0.413117 0.120 Uiso 0.479(5) 1 calc R U P A 1
H37B H 0.248482 0.442360 0.404560 0.120 Uiso 0.479(5) 1 calc R U P A 1
C38 C 0.361(3) 0.360(2) 0.4288(10) 0.103(8) Uani 0.479(5) 1 d D U P A 1
H38A H 0.423200 0.337574 0.414593 0.124 Uiso 0.479(5) 1 calc R U P A 1
H38B H 0.336852 0.322785 0.425291 0.124 Uiso 0.479(5) 1 calc R U P A 1
C39 C 0.354(3) 0.381(2) 0.4886(10) 0.112(9) Uani 0.479(5) 1 d D U P A 1
H39A H 0.390102 0.408963 0.493578 0.134 Uiso 0.479(5) 1 calc R U P A 1
H39B H 0.293221 0.412757 0.501152 0.134 Uiso 0.479(5) 1 calc R U P A 1
C40 C 0.388(3) 0.306(2) 0.5205(14) 0.160(14) Uani 0.479(5) 1 d D U P A 1
H40A H 0.384558 0.316987 0.558515 0.240 Uiso 0.479(5) 1 calc R U P A 1
H40B H 0.351994 0.279172 0.515209 0.240 Uiso 0.479(5) 1 calc R U P A 1
H40C H 0.448408 0.275396 0.507671 0.240 Uiso 0.479(5) 1 calc R U P A 1
C37B C 0.296(2) 0.425(3) 0.3937(8) 0.082(8) Uani 0.521(5) 1 d D U P A 2
H37C H 0.273948 0.472760 0.413350 0.099 Uiso 0.521(5) 1 calc R U P A 2
H37D H 0.247871 0.407918 0.395413 0.099 Uiso 0.521(5) 1 calc R U P A 2
C38B C 0.374(2) 0.366(3) 0.4206(10) 0.108(8) Uani 0.521(5) 1 d D U P A 2
H38C H 0.419452 0.384082 0.422248 0.129 Uiso 0.521(5) 1 calc R U P A 2
H38D H 0.398378 0.318470 0.399807 0.129 Uiso 0.521(5) 1 calc R U P A 2
C39B C 0.3405(18) 0.351(2) 0.4780(10) 0.112(9) Uani 0.521(5) 1 d D U P A 2
H39C H 0.310802 0.399311 0.497816 0.135 Uiso 0.521(5) 1 calc R U P A 2
H39D H 0.298592 0.328509 0.476380 0.135 Uiso 0.521(5) 1 calc R U P A 2
C40B C 0.420(2) 0.298(3) 0.5067(12) 0.152(13) Uani 0.521(5) 1 d D U P A 2
H40D H 0.401186 0.287934 0.543003 0.227 Uiso 0.521(5) 1 calc R U P A 2
H40E H 0.449057 0.250540 0.486872 0.227 Uiso 0.521(5) 1 calc R U P A 2
H40F H 0.461218 0.321060 0.508223 0.227 Uiso 0.521(5) 1 calc R U P A 2
C41 C 0.0194(10) 0.6689(11) 0.2285(9) 0.159(8) Uani 1 1 d D U . . .
H41A H 0.017235 0.712632 0.247908 0.191 Uiso 0.479(5) 1 calc R U P A 1
H41B H 0.025646 0.679624 0.189875 0.191 Uiso 0.479(5) 1 calc R U P A 1
H41C H 0.035309 0.703216 0.204388 0.191 Uiso 0.521(5) 1 calc R U P A 2
H41D H -0.015943 0.650582 0.208876 0.191 Uiso 0.521(5) 1 calc R U P A 2
C42 C -0.0691(17) 0.6657(18) 0.240(2) 0.188(11) Uani 0.479(5) 1 d D U P A 1
H42A H -0.068850 0.636604 0.273333 0.226 Uiso 0.479(5) 1 calc R U P A 1
H42B H -0.080015 0.639980 0.210608 0.226 Uiso 0.479(5) 1 calc R U P A 1
C43 C -0.1417(17) 0.745(2) 0.247(2) 0.186(11) Uani 0.479(5) 1 d D U P A 1
H43A H -0.198447 0.742620 0.244431 0.224 Uiso 0.479(5) 1 calc R U P A 1
H43B H -0.142138 0.764016 0.282875 0.224 Uiso 0.479(5) 1 calc R U P A 1
C44 C -0.130(3) 0.798(2) 0.205(2) 0.216(14) Uani 0.479(5) 1 d D U P A 1
H44A H -0.176983 0.848161 0.210026 0.324 Uiso 0.479(5) 1 calc R U P A 1
H44B H -0.073895 0.801178 0.207461 0.324 Uiso 0.479(5) 1 calc R U P A 1
H44C H -0.130152 0.779802 0.169052 0.324 Uiso 0.479(5) 1 calc R U P A 1
C42B C -0.037(2) 0.714(2) 0.2777(12) 0.186(10) Uani 0.521(5) 1 d D U P A 2
H42C H 0.000199 0.720718 0.303057 0.223 Uiso 0.521(5) 1 calc R U P A 2
H42D H -0.069296 0.686337 0.296228 0.223 Uiso 0.521(5) 1 calc R U P A 2
C43B C -0.102(2) 0.7916(15) 0.2573(19) 0.190(11) Uani 0.521(5) 1 d D U P A 2
H43C H -0.090819 0.832772 0.271552 0.227 Uiso 0.521(5) 1 calc R U P A 2
H43D H -0.096562 0.793721 0.217812 0.227 Uiso 0.521(5) 1 calc R U P A 2
C44B C -0.1940(18) 0.798(3) 0.278(2) 0.225(14) Uani 0.521(5) 1 d D U P A 2
H44D H -0.238101 0.845838 0.267069 0.338 Uiso 0.521(5) 1 calc R U P A 2
H44E H -0.203832 0.756677 0.264169 0.338 Uiso 0.521(5) 1 calc R U P A 2
H44F H -0.198124 0.795490 0.317580 0.338 Uiso 0.521(5) 1 calc R U P A 2
C45 C 0.2128(13) 0.7645(8) 0.2688(7) 0.135(7) Uani 1 1 d D U . . .
H45A H 0.256583 0.783130 0.254470 0.162 Uiso 0.479(5) 1 calc R U P A 1
H45B H 0.173158 0.773259 0.240384 0.162 Uiso 0.479(5) 1 calc R U P A 1
H45C H 0.252541 0.788169 0.275034 0.162 Uiso 0.521(5) 1 calc R U P A 2
H45D H 0.193579 0.778579 0.232500 0.162 Uiso 0.521(5) 1 calc R U P A 2
C46 C 0.158(3) 0.8200(17) 0.3136(13) 0.171(10) Uani 0.479(5) 1 d D U P A 1
H46A H 0.192672 0.813358 0.344389 0.206 Uiso 0.479(5) 1 calc R U P A 1
H46B H 0.106205 0.810475 0.325827 0.206 Uiso 0.479(5) 1 calc R U P A 1
C47 C 0.129(3) 0.9021(13) 0.2915(19) 0.171(10) Uani 0.479(5) 1 d D U P A 1
H47A H 0.092130 0.938604 0.319486 0.205 Uiso 0.479(5) 1 calc R U P A 1
H47B H 0.180141 0.912555 0.280478 0.205 Uiso 0.479(5) 1 calc R U P A 1
C48 C 0.076(3) 0.909(2) 0.2432(17) 0.188(13) Uani 0.479(5) 1 d D U P A 1
H48A H 0.057227 0.959486 0.228496 0.283 Uiso 0.479(5) 1 calc R U P A 1
H48B H 0.113269 0.872436 0.215776 0.283 Uiso 0.479(5) 1 calc R U P A 1
H48C H 0.025633 0.898374 0.254619 0.283 Uiso 0.479(5) 1 calc R U P A 1
C46B C 0.132(2) 0.7960(17) 0.3103(15) 0.167(10) Uani 0.521(5) 1 d D U P A 2
H46C H 0.149793 0.784813 0.347086 0.201 Uiso 0.521(5) 1 calc R U P A 2
H46D H 0.091031 0.773171 0.304852 0.201 Uiso 0.521(5) 1 calc R U P A 2
C47B C 0.087(2) 0.8839(14) 0.3012(17) 0.163(10) Uani 0.521(5) 1 d D U P A 2
H47C H 0.072218 0.910854 0.335689 0.195 Uiso 0.521(5) 1 calc R U P A 2
H47D H 0.125708 0.900831 0.277999 0.195 Uiso 0.521(5) 1 calc R U P A 2
C48B C 0.003(3) 0.898(2) 0.274(2) 0.211(13) Uani 0.521(5) 1 d D U P A 2
H48D H -0.028198 0.951626 0.267033 0.317 Uiso 0.521(5) 1 calc R U P A 2
H48E H 0.018823 0.870511 0.239962 0.317 Uiso 0.521(5) 1 calc R U P A 2
H48F H -0.034336 0.880472 0.297294 0.317 Uiso 0.521(5) 1 calc R U P A 2
C49 C 0.1413(14) 0.3230(12) 0.1886(7) 0.141(7) Uani 1 1 d D U . . .
H49C H 0.100734 0.356405 0.163439 0.169 Uiso 0.479(5) 1 calc R U P A 1
H49D H 0.185180 0.279670 0.168047 0.169 Uiso 0.479(5) 1 calc R U P A 1
H49A H 0.079283 0.357326 0.187002 0.169 Uiso 0.521(5) 1 calc R U P A 2
H49B H 0.166880 0.309562 0.151419 0.169 Uiso 0.521(5) 1 calc R U P A 2
C50 C 0.091(3) 0.295(3) 0.2307(11) 0.169(9) Uani 0.479(5) 1 d D U P A 1
H50C H 0.033004 0.335871 0.240191 0.203 Uiso 0.479(5) 1 calc R U P A 1
H50D H 0.122320 0.280765 0.263372 0.203 Uiso 0.479(5) 1 calc R U P A 1
C51 C 0.079(3) 0.226(2) 0.2102(16) 0.173(9) Uani 0.479(5) 1 d D U P A 1
H51C H 0.136365 0.183294 0.204991 0.207 Uiso 0.479(5) 1 calc R U P A 1
H51D H 0.041907 0.212150 0.236907 0.207 Uiso 0.479(5) 1 calc R U P A 1
C52 C 0.037(3) 0.246(3) 0.1575(16) 0.175(11) Uani 0.479(5) 1 d D U P A 1
H52D H 0.030023 0.202505 0.144699 0.262 Uiso 0.479(5) 1 calc R U P A 1
H52E H -0.019626 0.288261 0.162902 0.262 Uiso 0.479(5) 1 calc R U P A 1
H52F H 0.074602 0.259475 0.131063 0.262 Uiso 0.479(5) 1 calc R U P A 1
C50B C 0.146(3) 0.2512(17) 0.2178(12) 0.159(9) Uani 0.521(5) 1 d D U P A 2
H50A H 0.116019 0.263316 0.254181 0.190 Uiso 0.521(5) 1 calc R U P A 2
H50B H 0.207218 0.215994 0.220813 0.190 Uiso 0.521(5) 1 calc R U P A 2
C51B C 0.100(3) 0.215(2) 0.1837(16) 0.167(9) Uani 0.521(5) 1 d D U P A 2
H51A H 0.078524 0.182195 0.206484 0.200 Uiso 0.521(5) 1 calc R U P A 2
H51B H 0.049382 0.253976 0.167613 0.200 Uiso 0.521(5) 1 calc R U P A 2
C52B C 0.169(3) 0.168(3) 0.1401(16) 0.199(12) Uani 0.521(5) 1 d D U P A 2
H52A H 0.143585 0.144150 0.117609 0.299 Uiso 0.521(5) 1 calc R U P A 2
H52B H 0.188949 0.201165 0.118093 0.299 Uiso 0.521(5) 1 calc R U P A 2
H52C H 0.217924 0.129794 0.156743 0.299 Uiso 0.521(5) 1 calc R U P A 2
C53 C 0.0643(8) 0.4688(9) 0.3225(5) 0.076(4) Uani 1 1 d . . . . .
C54 C 0.0128(8) 0.4661(8) 0.3745(5) 0.075(4) Uani 1 1 d . . . . .
C55 C -0.0390(10) 0.5322(9) 0.4055(6) 0.103(6) Uani 1 1 d . . . . .
H55A H -0.042152 0.579825 0.393987 0.124 Uiso 1 1 calc R U . . .
C56 C -0.0842(12) 0.5249(11) 0.4526(7) 0.139(8) Uani 1 1 d . . . . .
H56A H -0.116920 0.568654 0.473315 0.167 Uiso 1 1 calc R U . . .
C57 C -0.0391(13) 0.3937(10) 0.4412(8) 0.158(10) Uani 1 1 d . . . . .
H57A H -0.042322 0.348109 0.452388 0.190 Uiso 1 1 calc R U . . .
C58 C 0.0127(11) 0.3960(10) 0.3936(6) 0.110(6) Uani 1 1 d . . . . .
H58A H 0.047124 0.351175 0.374420 0.132 Uiso 1 1 calc R U . . .
C59 C 0.5299(9) 0.2100(7) 0.3311(5) 0.068(4) Uani 1 1 d . . . . .
C60 C 0.5456(9) 0.1667(7) 0.3847(5) 0.071(4) Uani 1 1 d . . . . .
C61 C 0.6114(10) 0.1599(8) 0.4142(5) 0.084(4) Uani 1 1 d . . . . .
H61A H 0.648605 0.183530 0.402174 0.101 Uiso 1 1 calc R U . . .
C62 C 0.6260(11) 0.1189(9) 0.4621(6) 0.096(5) Uani 1 1 d . . . . .
H62A H 0.671488 0.115840 0.482664 0.115 Uiso 1 1 calc R U . . .
C63 C 0.5051(13) 0.0868(10) 0.4497(8) 0.116(7) Uani 1 1 d . . . . .
H63A H 0.468501 0.062416 0.461190 0.139 Uiso 1 1 calc R U . . .
C64 C 0.4934(12) 0.1282(10) 0.4027(6) 0.109(6) Uani 1 1 d . . . . .
H64A H 0.448513 0.130839 0.381777 0.131 Uiso 1 1 calc R U . . .
C65 C 0.3781(11) 0.6180(9) 0.3839(5) 0.077(4) Uani 1 1 d . . . . .
C66 C 0.3671(10) 0.6249(9) 0.4454(5) 0.076(4) Uani 1 1 d . . . . .
C67 C 0.4385(10) 0.6002(12) 0.4754(6) 0.118(7) Uani 1 1 d . . . . .
H67A H 0.494900 0.582152 0.457167 0.142 Uiso 1 1 calc R U . . .
C68 C 0.4312(12) 0.6008(14) 0.5314(6) 0.149(10) Uani 1 1 d . . . . .
H68A H 0.480988 0.580340 0.550983 0.179 Uiso 1 1 calc R U . . .
C69 C 0.2750(10) 0.6551(10) 0.5299(5) 0.103(6) Uani 1 1 d . . . . .
H69A H 0.218914 0.672827 0.548677 0.123 Uiso 1 1 calc R U . . .
C70 C 0.2832(10) 0.6519(9) 0.4748(5) 0.090(5) Uani 1 1 d . . . . .
H70A H 0.232589 0.667721 0.456061 0.108 Uiso 1 1 calc R U . . .
C71 C 0.1526(14) 0.0141(10) 0.4874(9) 0.114(6) Uani 1 1 d . . . . .
C72 C 0.1272(11) -0.0505(9) 0.4981(8) 0.093(5) Uani 1 1 d . . . . .
C73 C 0.1059(13) -0.0732(10) 0.5489(7) 0.114(6) Uani 1 1 d . . . . .
H73A H 0.107986 -0.046993 0.579287 0.137 Uiso 1 1 calc R U . . .
C74 C 0.0818(16) -0.1331(13) 0.5562(9) 0.145(9) Uani 1 1 d . . . . .
H74A H 0.067335 -0.146995 0.591092 0.175 Uiso 1 1 calc R U . . .
C75 C 0.0972(15) -0.1496(12) 0.4616(9) 0.136(8) Uani 1 1 d . . . . .
H75A H 0.090425 -0.173010 0.431063 0.163 Uiso 1 1 calc R U . . .
C76 C 0.1260(13) -0.0911(12) 0.4555(8) 0.120(6) Uani 1 1 d . . . . .
H76A H 0.144967 -0.079895 0.420897 0.143 Uiso 1 1 calc R U . . .
C81 C 0.291(2) 0.083(3) 0.5937(14) 0.148(6) Uani 0.479(5) 1 d D U P A 1
H81A H 0.312661 0.029557 0.582705 0.178 Uiso 0.479(5) 1 calc R U P A 1
H81D H 0.339465 0.098053 0.587478 0.178 Uiso 0.479(5) 1 calc R U P A 1
C82 C 0.262(4) 0.089(2) 0.6534(15) 0.178(8) Uani 0.479(5) 1 d D U P A 1
H82A H 0.212306 0.137789 0.661207 0.213 Uiso 0.479(5) 1 calc R U P A 1
H82B H 0.309913 0.085139 0.674096 0.213 Uiso 0.479(5) 1 calc R U P A 1
C83 C 0.234(3) 0.026(3) 0.6700(16) 0.173(8) Uani 0.479(5) 1 d D U P A 1
H83A H 0.243533 -0.007685 0.639262 0.207 Uiso 0.479(5) 1 calc R U P A 1
H83B H 0.170947 0.046917 0.682269 0.207 Uiso 0.479(5) 1 calc R U P A 1
C84 C 0.288(3) -0.019(2) 0.7161(17) 0.181(12) Uani 0.479(5) 1 d D U P A 1
H84A H 0.270757 -0.060143 0.727145 0.272 Uiso 0.479(5) 1 calc R U P A 1
H84B H 0.349880 -0.040558 0.703589 0.272 Uiso 0.479(5) 1 calc R U P A 1
H84C H 0.277541 0.013858 0.746450 0.272 Uiso 0.479(5) 1 calc R U P A 1
C81B C 0.269(3) 0.086(3) 0.6072(16) 0.148(6) Uani 0.521(5) 1 d D U P A 2
H81B H 0.232349 0.093559 0.641513 0.178 Uiso 0.521(5) 1 calc R U P A 2
H81C H 0.295038 0.032202 0.598366 0.178 Uiso 0.521(5) 1 calc R U P A 2
C82B C 0.340(3) 0.114(2) 0.6120(15) 0.176(8) Uani 0.521(5) 1 d D U P A 2
H82C H 0.313687 0.169194 0.614482 0.212 Uiso 0.521(5) 1 calc R U P A 2
H82D H 0.381389 0.099239 0.579609 0.212 Uiso 0.521(5) 1 calc R U P A 2
C83B C 0.390(2) 0.080(3) 0.6620(17) 0.179(8) Uani 0.521(5) 1 d D U P A 2
H83C H 0.391894 0.120604 0.683377 0.215 Uiso 0.521(5) 1 calc R U P A 2
H83D H 0.450213 0.044817 0.650927 0.215 Uiso 0.521(5) 1 calc R U P A 2
C84B C 0.342(3) 0.038(3) 0.6960(15) 0.193(11) Uani 0.521(5) 1 d D U P A 2
H84D H 0.373032 0.016896 0.727749 0.290 Uiso 0.521(5) 1 calc R U P A 2
H84E H 0.282537 0.073786 0.707056 0.290 Uiso 0.521(5) 1 calc R U P A 2
H84F H 0.340670 -0.001760 0.674709 0.290 Uiso 0.521(5) 1 calc R U P A 2
C85 C 0.307(2) 0.051(2) 0.3462(13) 0.156(6) Uani 0.479(5) 1 d D U P A 1
H85A H 0.353065 0.069587 0.338868 0.187 Uiso 0.479(5) 1 calc R U P A 1
H85B H 0.333599 0.000721 0.362277 0.187 Uiso 0.479(5) 1 calc R U P A 1
C86 C 0.273(2) 0.044(3) 0.2919(12) 0.184(8) Uani 0.479(5) 1 d D U P A 1
H86A H 0.227984 0.024073 0.297828 0.220 Uiso 0.479(5) 1 calc R U P A 1
H86B H 0.247907 0.093249 0.274181 0.220 Uiso 0.479(5) 1 calc R U P A 1
C87 C 0.354(3) -0.012(2) 0.2571(12) 0.184(8) Uani 0.479(5) 1 d D U P A 1
H87A H 0.353720 -0.062047 0.257777 0.221 Uiso 0.479(5) 1 calc R U P A 1
H87B H 0.408059 -0.015281 0.270881 0.221 Uiso 0.479(5) 1 calc R U P A 1
C88 C 0.347(3) 0.020(3) 0.1990(13) 0.232(16) Uani 0.479(5) 1 d D U P A 1
H88A H 0.396984 -0.013621 0.175852 0.347 Uiso 0.479(5) 1 calc R U P A 1
H88B H 0.293226 0.023282 0.185753 0.347 Uiso 0.479(5) 1 calc R U P A 1
H88C H 0.347319 0.069837 0.198798 0.347 Uiso 0.479(5) 1 calc R U P A 1
C85B C 0.318(2) 0.0365(15) 0.3595(16) 0.152(6) Uani 0.521(5) 1 d D U P A 2
H85C H 0.327301 0.056853 0.324015 0.182 Uiso 0.521(5) 1 calc R U P A 2
H85D H 0.371011 0.023919 0.378178 0.182 Uiso 0.521(5) 1 calc R U P A 2
C86B C 0.306(2) -0.0366(15) 0.3514(17) 0.186(8) Uani 0.521(5) 1 d D U P A 2
H86C H 0.274542 -0.031787 0.319346 0.223 Uiso 0.521(5) 1 calc R U P A 2
H86D H 0.271317 -0.045210 0.382664 0.223 Uiso 0.521(5) 1 calc R U P A 2
C87B C 0.396(2) -0.1039(15) 0.3444(18) 0.190(8) Uani 0.521(5) 1 d D U P A 2
H87C H 0.441522 -0.089938 0.356092 0.228 Uiso 0.521(5) 1 calc R U P A 2
H87D H 0.411036 -0.119053 0.306403 0.228 Uiso 0.521(5) 1 calc R U P A 2
C88B C 0.391(3) -0.1709(19) 0.3796(19) 0.196(14) Uani 0.521(5) 1 d D U P A 2
H88D H 0.447434 -0.214174 0.375819 0.294 Uiso 0.521(5) 1 calc R U P A 2
H88E H 0.376585 -0.155422 0.417128 0.294 Uiso 0.521(5) 1 calc R U P A 2
H88F H 0.346217 -0.184423 0.367632 0.294 Uiso 0.521(5) 1 calc R U P 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'
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'
Cl Cl 0.1484 0.1585 '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
O21 Sn1 O9 93.6(3) . .
O21 Sn1 O11 98.8(3) . .
O9 Sn1 O11 93.7(3) . .
O21 Sn1 O17 78.5(3) . .
O9 Sn1 O17 84.3(3) . .
O11 Sn1 O17 176.4(3) . .
O21 Sn1 O7 89.3(3) . .
O9 Sn1 O7 175.3(3) . .
O11 Sn1 O7 89.5(3) . .
O17 Sn1 O7 92.7(3) . .
O21 Sn1 O10 177.6(3) . .
O9 Sn1 O10 85.6(3) . .
O11 Sn1 O10 79.0(3) . .
O17 Sn1 O10 103.8(3) . .
O7 Sn1 O10 91.6(3) . .
O14 Sn2 O5 88.4(3) . .
O14 Sn2 O19 86.3(3) . .
O5 Sn2 O19 89.7(3) . .
O14 Sn2 O12 89.8(3) . .
O5 Sn2 O12 85.7(3) . .
O19 Sn2 O12 174.0(3) . .
O14 Sn2 O7 94.5(3) . 2_665
O5 Sn2 O7 176.8(3) . 2_665
O19 Sn2 O7 92.0(3) . 2_665
O12 Sn2 O7 92.9(3) . 2_665
O14 Sn2 O7 176.5(3) . .
O5 Sn2 O7 95.1(3) . .
O19 Sn2 O7 93.3(3) . .
O12 Sn2 O7 90.9(3) . .
O7 Sn2 O7 82.0(3) 2_665 .
O14 Sn2 Sn2 135.7(2) . 2_665
O5 Sn2 Sn2 135.9(2) . 2_665
O19 Sn2 Sn2 93.5(2) . 2_665
O12 Sn2 Sn2 92.5(2) . 2_665
O7 Sn2 Sn2 41.16(18) 2_665 2_665
O7 Sn2 Sn2 40.89(18) . 2_665
O27 Sn3 O15 74.6(3) . .
O27 Sn3 O9 88.4(3) . .
O15 Sn3 O9 100.3(3) . .
O27 Sn3 C9 170.8(5) . .
O15 Sn3 C9 104.2(6) . .
O9 Sn3 C9 100.8(5) . .
O27 Sn3 O18 81.8(3) . .
O15 Sn3 O18 156.4(3) . .
O9 Sn3 O18 77.4(3) . .
C9 Sn3 O18 99.2(6) . .
O27 Sn3 O33 81.0(3) . .
O15 Sn3 O33 92.3(3) . .
O9 Sn3 O33 160.8(3) . .
C9 Sn3 O33 89.9(5) . .
O18 Sn3 O33 85.2(3) . .
O27 Sn3 Sn9 37.8(2) . .
O15 Sn3 Sn9 38.8(2) . .
O9 Sn3 Sn9 104.5(2) . .
C9 Sn3 Sn9 138.1(5) . .
O18 Sn3 Sn9 118.4(2) . .
O33 Sn3 Sn9 76.6(2) . .
O15 Sn4 O24 91.7(3) . .
O15 Sn4 O11 83.8(3) . .
O24 Sn4 O11 74.2(3) . .
O15 Sn4 C13 98.2(6) . .
O24 Sn4 C13 107.4(6) . .
O11 Sn4 C13 177.4(5) . .
O15 Sn4 O5 169.4(3) . .
O24 Sn4 O5 87.5(3) . .
O11 Sn4 O5 85.8(3) . .
C13 Sn4 O5 92.1(5) . .
O15 Sn4 O10 93.9(3) . .
O24 Sn4 O10 148.6(3) . .
O11 Sn4 O10 75.8(3) . .
C13 Sn4 O10 102.3(6) . .
O5 Sn4 O10 81.5(3) . .
O20 Sn5 O9 87.1(3) . .
O20 Sn5 O6 75.1(3) . .
O9 Sn5 O6 100.5(3) . .
O20 Sn5 C17 169.1(5) . .
O9 Sn5 C17 103.8(5) . .
O6 Sn5 C17 102.2(6) . .
O20 Sn5 O18 81.2(3) . .
O9 Sn5 O18 77.8(3) . .
O6 Sn5 O18 156.3(3) . .
C17 Sn5 O18 101.1(6) . .
O20 Sn5 O39 81.1(3) . .
O9 Sn5 O39 158.5(3) . .
O6 Sn5 O39 93.8(3) . .
C17 Sn5 O39 88.5(5) . .
O18 Sn5 O39 82.7(3) . .
O20 Sn5 Sn12 38.4(2) . .
O9 Sn5 Sn12 103.9(2) . .
O6 Sn5 Sn12 38.6(2) . .
C17 Sn5 Sn12 135.6(5) . .
O18 Sn5 Sn12 118.3(2) . .
O39 Sn5 Sn12 77.7(2) . .
O6 Sn6 O21 84.5(3) . .
O6 Sn6 O23 92.0(3) . .
O21 Sn6 O23 73.9(3) . .
O6 Sn6 C21 97.7(5) . .
O21 Sn6 C21 177.5(5) . .
O23 Sn6 C21 107.1(6) . .
O6 Sn6 O14 169.3(3) . 2_665
O21 Sn6 O14 85.0(3) . 2_665
O23 Sn6 O14 87.2(3) . 2_665
C21 Sn6 O14 92.7(5) . 2_665
O6 Sn6 O17 93.3(3) . .
O21 Sn6 O17 74.7(3) . .
O23 Sn6 O17 147.5(3) . .
C21 Sn6 O17 103.9(6) . .
O14 Sn6 O17 81.8(3) 2_665 .
O21 Sn7 O8 90.0(3) . .
O21 Sn7 O29 91.2(3) . .
O8 Sn7 O29 89.8(3) . .
O21 Sn7 C25 169.6(4) . .
O8 Sn7 C25 98.6(4) . .
O29 Sn7 C25 94.8(4) . .
O21 Sn7 O23 74.1(3) . .
O8 Sn7 O23 85.4(3) . .
O29 Sn7 O23 164.5(3) . .
C25 Sn7 O23 100.5(4) . .
O21 Sn7 O12 81.8(3) . 2_665
O8 Sn7 O12 171.7(3) . 2_665
O29 Sn7 O12 89.8(3) . 2_665
C25 Sn7 O12 89.7(4) . 2_665
O23 Sn7 O12 92.9(3) . 2_665
O11 Sn8 O22 89.8(3) . .
O11 Sn8 O29 90.3(3) . .
O22 Sn8 O29 90.1(3) . .
O11 Sn8 C29 170.3(4) . .
O22 Sn8 C29 97.6(4) . .
O29 Sn8 C29 95.9(5) . .
O11 Sn8 O24 74.4(3) . .
O22 Sn8 O24 85.3(3) . .
O29 Sn8 O24 164.0(3) . .
C29 Sn8 O24 99.9(5) . .
O11 Sn8 O19 81.5(3) . .
O22 Sn8 O19 171.3(3) . .
O29 Sn8 O19 89.5(3) . .
C29 Sn8 O19 91.1(4) . .
O24 Sn8 O19 92.8(3) . .
O27 Sn9 O22 91.3(3) . .
O27 Sn9 O15 74.5(3) . .
O22 Sn9 O15 103.6(3) . .
O27 Sn9 O35 81.2(3) . .
O22 Sn9 O35 75.8(3) . .
O15 Sn9 O35 155.7(3) . .
O27 Sn9 C33 166.7(6) . .
O22 Sn9 C33 101.9(6) . .
O15 Sn9 C33 103.2(6) . .
O35 Sn9 C33 100.6(6) . .
O27 Sn9 O30 80.2(3) . .
O22 Sn9 O30 158.4(3) . .
O15 Sn9 O30 93.2(3) . .
O35 Sn9 O30 83.3(3) . .
C33 Sn9 O30 86.9(6) . .
O27 Sn9 Sn3 38.0(2) . .
O22 Sn9 Sn3 108.4(2) . .
O15 Sn9 Sn3 38.5(2) . .
O35 Sn9 Sn3 118.0(2) . .
C33 Sn9 Sn3 135.3(6) . .
O30 Sn9 Sn3 76.7(3) . .
O16 Sn10 O20 101.1(3) . .
O16 Sn10 O27 100.6(3) . .
O20 Sn10 O27 100.0(3) . .
O16 Sn10 C37B 113.1(11) . .
O20 Sn10 C37B 120.4(16) . .
O27 Sn10 C37B 118.5(11) . .
O16 Sn10 C37 121.2(15) . .
O20 Sn10 C37 112.4(19) . .
O27 Sn10 C37 118.3(12) . .
O31 Sn11 O16 82.4(3) . .
O31 Sn11 O8 77.0(3) . .
O16 Sn11 O8 90.2(3) . .
O31 Sn11 C41 107.2(7) . .
O16 Sn11 C41 166.0(7) . .
O8 Sn11 C41 101.7(6) . .
O31 Sn11 O32 154.7(3) . .
O16 Sn11 O32 72.5(3) . .
O8 Sn11 O32 99.2(3) . .
C41 Sn11 O32 98.1(7) . .
O31 Sn11 O36 86.4(3) . .
O16 Sn11 O36 80.9(3) . .
O8 Sn11 O36 162.0(3) . .
C41 Sn11 O36 89.5(5) . .
O32 Sn11 O36 93.0(3) . .
O8 Sn12 O6 104.3(3) . .
O8 Sn12 O20 91.7(3) . .
O6 Sn12 O20 74.5(3) . .
O8 Sn12 O31 75.9(3) . .
O6 Sn12 O31 155.6(3) . .
O20 Sn12 O31 81.1(3) . .
O8 Sn12 C45 101.3(6) . .
O6 Sn12 C45 101.3(6) . .
O20 Sn12 C45 167.0(6) . .
O31 Sn12 C45 102.6(6) . .
O8 Sn12 O34 158.2(3) . .
O6 Sn12 O34 93.3(3) . .
O20 Sn12 O34 80.6(3) . .
O31 Sn12 O34 82.8(3) . .
C45 Sn12 O34 87.4(6) . .
O8 Sn12 Sn5 108.8(2) . .
O6 Sn12 Sn5 39.0(2) . .
O20 Sn12 Sn5 37.4(2) . .
O31 Sn12 Sn5 117.1(2) . .
C45 Sn12 Sn5 134.5(6) . .
O34 Sn12 Sn5 77.0(3) . .
O16 Sn13 O22 89.4(3) . .
O16 Sn13 O35 83.8(3) . .
O22 Sn13 O35 76.8(3) . .
O16 Sn13 C49 164.8(7) . .
O22 Sn13 C49 104.1(6) . .
O35 Sn13 C49 105.9(6) . .
O16 Sn13 O32 72.9(3) . .
O22 Sn13 O32 98.4(3) . .
O35 Sn13 O32 156.3(3) . .
C49 Sn13 O32 97.8(6) . .
O16 Sn13 O25 81.2(3) . .
O22 Sn13 O25 160.8(3) . .
O35 Sn13 O25 85.6(3) . .
C49 Sn13 O25 87.8(6) . .
O32 Sn13 O25 94.7(3) . .
O45 Sn14 O44 72.7(5) . .
O45 Sn14 O65 86.8(5) . .
O44 Sn14 O65 81.0(5) . .
O45 Sn14 C85 97.6(10) . .
O44 Sn14 C85 168.8(11) . .
O65 Sn14 C85 93.0(13) . .
O45 Sn14 C85B 88.5(12) . .
O44 Sn14 C85B 158.1(11) . .
O65 Sn14 C85B 86.8(9) . .
O45 Sn14 Cl3 161.6(4) . .
O44 Sn14 Cl3 88.9(4) . .
O65 Sn14 Cl3 88.5(4) . .
C85 Sn14 Cl3 100.4(9) . .
C85B Sn14 Cl3 109.0(11) . .
O45 Sn14 Cl1 88.9(3) . .
O44 Sn14 Cl1 92.3(3) . .
O65 Sn14 Cl1 172.8(4) . .
C85 Sn14 Cl1 93.3(13) . .
C85B Sn14 Cl1 98.8(8) . .
Cl3 Sn14 Cl1 93.8(2) . .
O44 Sn15 C81 160.7(13) . .
O44 Sn15 O45 73.2(5) . .
C81 Sn15 O45 89.0(11) . .
O44 Sn15 C81B 167.5(14) . .
O45 Sn15 C81B 100.8(14) . .
O44 Sn15 O47 81.7(5) . .
C81 Sn15 O47 89.0(15) . .
O45 Sn15 O47 83.4(4) . .
C81B Sn15 O47 86.8(13) . .
O44 Sn15 Cl2 90.4(4) . .
C81 Sn15 Cl2 99.6(15) . .
O45 Sn15 Cl2 97.5(4) . .
C81B Sn15 Cl2 101.4(13) . .
O47 Sn15 Cl2 171.4(4) . .
O44 Sn15 Cl4 90.7(4) . .
C81 Sn15 Cl4 105.0(10) . .
O45 Sn15 Cl4 160.3(4) . .
C81B Sn15 Cl4 92.6(13) . .
O47 Sn15 Cl4 83.0(4) . .
Cl2 Sn15 Cl4 93.9(3) . .
Sn2 O5 Sn4 131.3(4) . .
Sn6 O6 Sn12 122.0(4) . .
Sn6 O6 Sn5 121.2(4) . .
Sn12 O6 Sn5 102.3(3) . .
Sn2 O7 Sn2 98.0(3) 2_665 .
Sn2 O7 Sn1 126.8(3) 2_665 .
Sn2 O7 Sn1 126.4(3) . .
Sn12 O8 Sn11 104.3(3) . .
Sn12 O8 Sn7 125.5(3) . .
Sn11 O8 Sn7 130.1(4) . .
Sn1 O9 Sn5 128.3(4) . .
Sn1 O9 Sn3 127.5(4) . .
Sn5 O9 Sn3 104.0(3) . .
Sn1 O10 Sn4 100.3(3) . .
Sn8 O11 Sn1 144.1(4) . .
Sn8 O11 Sn4 108.9(3) . .
Sn1 O11 Sn4 105.0(3) . .
Sn2 O12 Sn7 133.0(4) . 2_665
Sn2 O14 Sn6 132.5(4) . 2_665
Sn4 O15 Sn3 122.2(4) . .
Sn4 O15 Sn9 122.1(4) . .
Sn3 O15 Sn9 102.7(3) . .
Sn10 O16 Sn11 126.4(4) . .
Sn10 O16 Sn13 126.3(4) . .
Sn11 O16 Sn13 107.2(3) . .
Sn1 O17 Sn6 100.4(3) . .
Sn5 O18 Sn3 100.5(3) . .
Sn2 O19 Sn8 133.7(4) . .
Sn10 O20 Sn5 129.4(4) . .
Sn10 O20 Sn12 126.4(4) . .
Sn5 O20 Sn12 104.2(3) . .
Sn7 O21 Sn1 142.6(4) . .
Sn7 O21 Sn6 109.2(3) . .
Sn1 O21 Sn6 106.4(3) . .
Sn9 O22 Sn13 105.0(3) . .
Sn9 O22 Sn8 125.0(3) . .
Sn13 O22 Sn8 129.9(4) . .
Sn6 O23 Sn7 102.8(3) . .
Sn4 O24 Sn8 102.3(3) . .
C53 O25 Sn13 131.1(8) . .
Sn10 O27 Sn9 128.4(4) . .
Sn10 O27 Sn3 127.2(4) . .
Sn9 O27 Sn3 104.2(3) . .
Sn7 O29 Sn8 146.8(4) . .
C59 O30 Sn9 128.9(8) . .
Sn11 O31 Sn12 102.8(3) . .
Sn13 O32 Sn11 101.1(3) . .
C59 O33 Sn3 129.8(8) . .
C65 O34 Sn12 127.8(8) . .
Sn13 O35 Sn9 102.4(3) . .
C53 O36 Sn11 133.3(8) . .
C65 O39 Sn5 127.9(8) . .
Sn15 O44 Sn14 107.1(6) . .
Sn15 O45 Sn14 105.4(5) . .
C71 O47 Sn15 131.5(12) . .
C71 O65 Sn14 132.4(13) . .
O67 N1 C56 121.7(14) . .
O67 N1 C57 118.4(15) . .
C56 N1 C57 119.5(13) . .
O63 N2 C63 121.8(16) . .
O63 N2 C62 117.0(17) . .
C63 N2 C62 121.1(13) . .
C69 N3 O62 120.7(13) . .
C69 N3 C68 121.6(12) . .
O62 N3 C68 117.5(13) . .
O38 N4 C75 120.0(18) . .
O38 N4 C74 120.3(17) . .
C75 N4 C74 119.7(17) . .
C10 C9 Sn3 118.1(19) . .
C10B C9 Sn3 118.7(14) . .
C10 C9 H9A 107.8 . .
Sn3 C9 H9A 107.8 . .
C10 C9 H9B 107.8 . .
Sn3 C9 H9B 107.8 . .
H9A C9 H9B 107.1 . .
C10B C9 H9C 107.6 . .
Sn3 C9 H9C 107.6 . .
C10B C9 H9D 107.6 . .
Sn3 C9 H9D 107.6 . .
H9C C9 H9D 107.1 . .
C9 C10 C11 109.5(18) . .
C9 C10 H10A 109.8 . .
C11 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
C11 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
C10 C11 C12 106.5(18) . .
C10 C11 H11A 110.4 . .
C12 C11 H11A 110.4 . .
C10 C11 H11B 110.4 . .
C12 C11 H11B 110.4 . .
H11A C11 H11B 108.6 . .
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 109.8(18) . .
C9 C10B H10C 109.7 . .
C11B C10B H10C 109.7 . .
C9 C10B H10D 109.7 . .
C11B C10B H10D 109.7 . .
H10C C10B H10D 108.2 . .
C12B C11B C10B 108.7(18) . .
C12B C11B H11C 110.0 . .
C10B C11B H11C 110.0 . .
C12B C11B H11D 110.0 . .
C10B C11B H11D 110.0 . .
H11C C11B H11D 108.3 . .
C11B C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11B C12B H12G 109.5 . .
H12E C12B H12G 109.5 . .
H12F C12B H12G 109.5 . .
C14B C13 Sn4 109.0(13) . .
C14 C13 Sn4 116.6(12) . .
C14 C13 H13A 108.1 . .
Sn4 C13 H13A 108.1 . .
C14 C13 H13B 108.1 . .
Sn4 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
C14B C13 H13C 109.9 . .
Sn4 C13 H13C 109.9 . .
C14B C13 H13D 109.9 . .
Sn4 C13 H13D 109.9 . .
H13C C13 H13D 108.3 . .
C15 C14 C13 106.0(16) . .
C15 C14 H14C 110.5 . .
C13 C14 H14C 110.5 . .
C15 C14 H14D 110.5 . .
C13 C14 H14D 110.5 . .
H14C C14 H14D 108.7 . .
C16 C15 C14 109.2(18) . .
C16 C15 H15C 109.8 . .
C14 C15 H15C 109.8 . .
C16 C15 H15D 109.8 . .
C14 C15 H15D 109.8 . .
H15C C15 H15D 108.3 . .
C15 C16 H16D 109.5 . .
C15 C16 H16E 109.5 . .
H16D C16 H16E 109.5 . .
C15 C16 H16F 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C13 C14B C15B 109.0(16) . .
C13 C14B H14A 109.9 . .
C15B C14B H14A 109.9 . .
C13 C14B H14B 109.9 . .
C15B C14B H14B 109.9 . .
H14A C14B H14B 108.3 . .
C14B C15B C16B 104.9(16) . .
C14B C15B H15A 110.8 . .
C16B C15B H15A 110.8 . .
C14B C15B H15B 110.8 . .
C16B C15B H15B 110.8 . .
H15A C15B H15B 108.9 . .
C15B C16B H16A 109.5 . .
C15B C16B H16B 109.5 . .
H16A C16B H16B 109.5 . .
C15B C16B H16C 109.5 . .
H16A C16B H16C 109.5 . .
H16B C16B H16C 109.5 . .
C18B C17 Sn5 119.2(14) . .
C18 C17 Sn5 116.2(14) . .
C18 C17 H17A 108.2 . .
Sn5 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
Sn5 C17 H17B 108.2 . .
H17A C17 H17B 107.4 . .
C18B C17 H17C 107.5 . .
Sn5 C17 H17C 107.5 . .
C18B C17 H17D 107.5 . .
Sn5 C17 H17D 107.5 . .
H17C C17 H17D 107.0 . .
C19 C18 C17 111.0(18) . .
C19 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C18 C19 C20 107.6(18) . .
C18 C19 H19A 110.2 . .
C20 C19 H19A 110.2 . .
C18 C19 H19B 110.2 . .
C20 C19 H19B 110.2 . .
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 109.6(17) . .
C17 C18B H18C 109.7 . .
C19B C18B H18C 109.7 . .
C17 C18B H18D 109.7 . .
C19B C18B H18D 109.7 . .
H18C C18B H18D 108.2 . .
C20B C19B C18B 107.8(17) . .
C20B C19B H19C 110.1 . .
C18B C19B H19C 110.1 . .
C20B C19B H19D 110.1 . .
C18B C19B H19D 110.1 . .
H19C C19B H19D 108.5 . .
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 . .
C22 C21 Sn6 116.6(15) . .
C22B C21 Sn6 116.3(16) . .
C22 C21 H21A 108.2 . .
Sn6 C21 H21A 108.2 . .
C22 C21 H21B 108.2 . .
Sn6 C21 H21B 108.2 . .
H21A C21 H21B 107.3 . .
C22B C21 H21C 108.2 . .
Sn6 C21 H21C 108.2 . .
C22B C21 H21D 108.2 . .
Sn6 C21 H21D 108.2 . .
H21C C21 H21D 107.4 . .
C21 C22 C23 108.1(18) . .
C21 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
C21 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
C24 C23 C22 105.9(17) . .
C24 C23 H23A 110.5 . .
C22 C23 H23A 110.5 . .
C24 C23 H23B 110.5 . .
C22 C23 H23B 110.5 . .
H23A C23 H23B 108.7 . .
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 . .
C23B C22B C21 112.2(19) . .
C23B C22B H22C 109.2 . .
C21 C22B H22C 109.2 . .
C23B C22B H22D 109.2 . .
C21 C22B H22D 109.2 . .
H22C C22B H22D 107.9 . .
C22B C23B C24B 108.9(18) . .
C22B C23B H23C 109.9 . .
C24B C23B H23C 109.9 . .
C22B C23B H23D 109.9 . .
C24B C23B H23D 109.9 . .
H23C C23B H23D 108.3 . .
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 . .
C26 C25 Sn7 115.8(12) . .
C26B C25 Sn7 123.3(12) . .
C26 C25 H25C 108.3 . .
Sn7 C25 H25C 108.3 . .
C26 C25 H25D 108.3 . .
Sn7 C25 H25D 108.3 . .
H25C C25 H25D 107.4 . .
C26B C25 H25A 106.5 . .
Sn7 C25 H25A 106.5 . .
C26B C25 H25B 106.5 . .
Sn7 C25 H25B 106.5 . .
H25A C25 H25B 106.5 . .
C25 C26 C27 109.8(13) . .
C25 C26 H26A 109.7 . .
C27 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C27 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 108.4(14) . .
C28 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
C28 C27 H27B 110.0 . .
C26 C27 H27B 110.0 . .
H27A C27 H27B 108.4 . .
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 109.4(13) . .
C25 C26B H26C 109.8 . .
C27B C26B H26C 109.8 . .
C25 C26B H26D 109.8 . .
C27B C26B H26D 109.8 . .
H26C C26B H26D 108.2 . .
C28B C27B C26B 108.8(14) . .
C28B C27B H27C 109.9 . .
C26B C27B H27C 109.9 . .
C28B C27B H27D 109.9 . .
C26B C27B H27D 109.9 . .
H27C C27B H27D 108.3 . .
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 . .
C30B C29 Sn8 116.2(12) . .
C30 C29 Sn8 146.6(14) . .
C30 C29 H29C 100.2 . .
Sn8 C29 H29C 100.2 . .
C30 C29 H29D 100.2 . .
Sn8 C29 H29D 100.2 . .
H29C C29 H29D 104.2 . .
C30B C29 H29A 108.2 . .
Sn8 C29 H29A 108.2 . .
C30B C29 H29B 108.2 . .
Sn8 C29 H29B 108.2 . .
H29A C29 H29B 107.4 . .
C29 C30 C31 105.4(16) . .
C29 C30 H30C 110.7 . .
C31 C30 H30C 110.7 . .
C29 C30 H30D 110.6 . .
C31 C30 H30D 110.7 . .
H30C C30 H30D 108.8 . .
C32 C31 C30 104.2(16) . .
C32 C31 H31C 110.9 . .
C30 C31 H31C 110.9 . .
C32 C31 H31D 110.9 . .
C30 C31 H31D 110.9 . .
H31C C31 H31D 108.9 . .
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 . .
C31B C30B C29 111.5(16) . .
C31B C30B H30A 109.3 . .
C29 C30B H30A 109.3 . .
C31B C30B H30B 109.3 . .
C29 C30B H30B 109.3 . .
H30A C30B H30B 108.0 . .
C30B C31B C32B 111.2(18) . .
C30B C31B H31A 109.4 . .
C32B C31B H31A 109.4 . .
C30B C31B H31B 109.4 . .
C32B C31B H31B 109.4 . .
H31A C31B H31B 108.0 . .
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 . .
C34B C33 Sn9 121.4(18) . .
C34 C33 Sn9 110.6(16) . .
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 107.0 . .
Sn9 C33 H33C 107.0 . .
C34B C33 H33D 107.0 . .
Sn9 C33 H33D 107.0 . .
H33C C33 H33D 106.7 . .
C35 C34 C33 110.6(19) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C34 C35 C36 107.9(18) . .
C34 C35 H35A 110.1 . .
C36 C35 H35A 110.1 . .
C34 C35 H35B 110.1 . .
C36 C35 H35B 110.1 . .
H35A C35 H35B 108.4 . .
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 . .
C33 C34B C35B 109.7(18) . .
C33 C34B H34C 109.7 . .
C35B C34B H34C 109.7 . .
C33 C34B H34D 109.7 . .
C35B C34B H34D 109.7 . .
H34C C34B H34D 108.2 . .
C34B C35B C36B 107.5(18) . .
C34B C35B H35C 110.2 . .
C36B C35B H35C 110.2 . .
C34B C35B H35D 110.2 . .
C36B C35B H35D 110.2 . .
H35C C35B H35D 108.5 . .
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 . .
C38 C37 Sn10 124(2) . .
C38 C37 H37A 106.3 . .
Sn10 C37 H37A 106.3 . .
C38 C37 H37B 106.3 . .
Sn10 C37 H37B 106.3 . .
H37A C37 H37B 106.4 . .
C37 C38 C39 109.1(14) . .
C37 C38 H38A 109.9 . .
C39 C38 H38A 109.9 . .
C37 C38 H38B 109.9 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C40 C39 C38 106.9(14) . .
C40 C39 H39A 110.4 . .
C38 C39 H39A 110.4 . .
C40 C39 H39B 110.4 . .
C38 C39 H39B 110.4 . .
H39A C39 H39B 108.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38B C37B Sn10 111.2(15) . .
C38B C37B H37C 109.4 . .
Sn10 C37B H37C 109.4 . .
C38B C37B H37D 109.4 . .
Sn10 C37B H37D 109.4 . .
H37C C37B H37D 108.0 . .
C37B C38B C39B 108.1(13) . .
C37B C38B H38C 110.1 . .
C39B C38B H38C 110.1 . .
C37B C38B H38D 110.1 . .
C39B C38B H38D 110.1 . .
H38C C38B H38D 108.4 . .
C40B C39B C38B 107.9(13) . .
C40B C39B H39C 110.1 . .
C38B C39B H39C 110.1 . .
C40B C39B H39D 110.1 . .
C38B C39B H39D 110.1 . .
H39C C39B H39D 108.4 . .
C39B C40B H40D 109.5 . .
C39B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C39B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C42 C41 Sn11 120.5(16) . .
C42B C41 Sn11 114.7(15) . .
C42 C41 H41A 107.2 . .
Sn11 C41 H41A 107.2 . .
C42 C41 H41B 107.2 . .
Sn11 C41 H41B 107.2 . .
H41A C41 H41B 106.8 . .
C42B C41 H41C 108.6 . .
Sn11 C41 H41C 108.6 . .
C42B C41 H41D 108.6 . .
Sn11 C41 H41D 108.6 . .
H41C C41 H41D 107.6 . .
C41 C42 C43 110.8(18) . .
C41 C42 H42A 109.5 . .
C43 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C44 C43 C42 111.6(18) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C42B C43B 107.5(17) . .
C41 C42B H42C 110.2 . .
C43B C42B H42C 110.2 . .
C41 C42B H42D 110.2 . .
C43B C42B H42D 110.2 . .
H42C C42B H42D 108.5 . .
C44B C43B C42B 105.3(17) . .
C44B C43B H43C 110.7 . .
C42B C43B H43C 110.7 . .
C44B C43B H43D 110.7 . .
C42B C43B H43D 110.7 . .
H43C C43B H43D 108.8 . .
C43B C44B H44D 109.5 . .
C43B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C43B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C46 C45 Sn12 129.2(16) . .
C46B C45 Sn12 113.4(14) . .
C46 C45 H45A 105.0 . .
Sn12 C45 H45A 105.0 . .
C46 C45 H45B 105.0 . .
Sn12 C45 H45B 105.0 . .
H45A C45 H45B 105.8 . .
C46B C45 H45C 108.9 . .
Sn12 C45 H45C 108.9 . .
C46B C45 H45D 108.9 . .
Sn12 C45 H45D 108.9 . .
H45C C45 H45D 107.7 . .
C45 C46 C47 109.0(17) . .
C45 C46 H46A 109.9 . .
C47 C46 H46A 109.9 . .
C45 C46 H46B 109.9 . .
C47 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
C48 C47 C46 107.5(18) . .
C48 C47 H47A 110.2 . .
C46 C47 H47A 110.2 . .
C48 C47 H47B 110.2 . .
C46 C47 H47B 110.2 . .
H47A C47 H47B 108.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C45 C46B C47B 106.9(17) . .
C45 C46B H46C 110.3 . .
C47B C46B H46C 110.3 . .
C45 C46B H46D 110.3 . .
C47B C46B H46D 110.3 . .
H46C C46B H46D 108.6 . .
C48B C47B C46B 105.2(17) . .
C48B C47B H47C 110.7 . .
C46B C47B H47C 110.7 . .
C48B C47B H47D 110.7 . .
C46B C47B H47D 110.7 . .
H47C C47B H47D 108.8 . .
C47B C48B H48D 109.5 . .
C47B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C47B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C50 C49 Sn13 112.3(15) . .
C50B C49 Sn13 116.1(15) . .
C50 C49 H49C 109.1 . .
Sn13 C49 H49C 109.1 . .
C50 C49 H49D 109.1 . .
Sn13 C49 H49D 109.1 . .
H49C C49 H49D 107.9 . .
C50B C49 H49A 108.3 . .
Sn13 C49 H49A 108.3 . .
C50B C49 H49B 108.3 . .
Sn13 C49 H49B 108.3 . .
H49A C49 H49B 107.4 . .
C49 C50 C51 111.3(18) . .
C49 C50 H50C 109.4 . .
C51 C50 H50C 109.4 . .
C49 C50 H50D 109.4 . .
C51 C50 H50D 109.4 . .
H50C C50 H50D 108.0 . .
C52 C51 C50 109.7(18) . .
C52 C51 H51C 109.7 . .
C50 C51 H51C 109.7 . .
C52 C51 H51D 109.7 . .
C50 C51 H51D 109.7 . .
H51C C51 H51D 108.2 . .
C51 C52 H52D 109.5 . .
C51 C52 H52E 109.5 . .
H52D C52 H52E 109.5 . .
C51 C52 H52F 109.5 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C49 C50B C51B 107.2(17) . .
C49 C50B H50A 110.3 . .
C51B C50B H50A 110.3 . .
C49 C50B H50B 110.3 . .
C51B C50B H50B 110.3 . .
H50A C50B H50B 108.5 . .
C52B C51B C50B 105.8(17) . .
C52B C51B H51A 110.6 . .
C50B C51B H51A 110.6 . .
C52B C51B H51B 110.6 . .
C50B C51B H51B 110.6 . .
H51A C51B H51B 108.7 . .
C51B C52B H52A 109.5 . .
C51B C52B H52B 109.5 . .
H52A C52B H52B 109.5 . .
C51B C52B H52C 109.5 . .
H52A C52B H52C 109.5 . .
H52B C52B H52C 109.5 . .
O25 C53 O36 124.3(11) . .
O25 C53 C54 119.8(13) . .
O36 C53 C54 115.9(13) . .
C55 C54 C58 117.7(12) . .
C55 C54 C53 122.2(13) . .
C58 C54 C53 120.0(13) . .
C56 C55 C54 118.7(15) . .
C56 C55 H55A 120.7 . .
C54 C55 H55A 120.7 . .
N1 C56 C55 123.9(17) . .
N1 C56 H56A 118.0 . .
C55 C56 H56A 118.0 . .
N1 C57 C58 119.8(16) . .
N1 C57 H57A 120.1 . .
C58 C57 H57A 120.1 . .
C57 C58 C54 120.2(15) . .
C57 C58 H58A 119.9 . .
C54 C58 H58A 119.9 . .
O30 C59 O33 127.4(11) . .
O30 C59 C60 117.9(12) . .
O33 C59 C60 114.7(13) . .
C61 C60 C64 117.6(12) . .
C61 C60 C59 122.6(13) . .
C64 C60 C59 119.6(14) . .
C60 C61 C62 121.9(15) . .
C60 C61 H61A 119.0 . .
C62 C61 H61A 119.0 . .
C61 C62 N2 118.7(16) . .
C61 C62 H62A 120.7 . .
N2 C62 H62A 120.7 . .
N2 C63 C64 117.9(17) . .
N2 C63 H63A 121.0 . .
C64 C63 H63A 121.0 . .
C63 C64 C60 122.7(17) . .
C63 C64 H64A 118.6 . .
C60 C64 H64A 118.6 . .
O34 C65 O39 128.7(11) . .
O34 C65 C66 116.2(13) . .
O39 C65 C66 115.0(13) . .
C67 C66 C70 116.3(12) . .
C67 C66 C65 121.5(13) . .
C70 C66 C65 122.0(13) . .
C66 C67 C68 123.2(14) . .
C66 C67 H67A 118.4 . .
C68 C67 H67A 118.4 . .
C67 C68 N3 117.1(15) . .
C67 C68 H68A 121.5 . .
N3 C68 H68A 121.5 . .
N3 C69 C70 120.4(14) . .
N3 C69 H69A 119.8 . .
C70 C69 H69A 119.8 . .
C69 C70 C66 121.1(14) . .
C69 C70 H70A 119.5 . .
C66 C70 H70A 119.5 . .
O65 C71 O47 124.5(18) . .
O65 C71 C72 122.0(19) . .
O47 C71 C72 113.5(18) . .
C76 C72 C73 117.0(17) . .
C76 C72 C71 118.1(18) . .
C73 C72 C71 124.9(18) . .
C72 C73 C74 122.2(19) . .
C72 C73 H73A 118.9 . .
C74 C73 H73A 118.9 . .
N4 C74 C73 119.4(18) . .
N4 C74 H74A 120.3 . .
C73 C74 H74A 120.3 . .
N4 C75 C76 119(2) . .
N4 C75 H75A 120.3 . .
C76 C75 H75A 120.3 . .
C72 C76 C75 121.9(19) . .
C72 C76 H76A 119.1 . .
C75 C76 H76A 119.1 . .
C82 C81 Sn15 114(3) . .
C82 C81 H81A 108.8 . .
Sn15 C81 H81A 108.8 . .
C82 C81 H81D 108.8 . .
Sn15 C81 H81D 108.8 . .
H81A C81 H81D 107.7 . .
C81 C82 C83 109.7(19) . .
C81 C82 H82A 109.7 . .
C83 C82 H82A 109.7 . .
C81 C82 H82B 109.7 . .
C83 C82 H82B 109.7 . .
H82A C82 H82B 108.2 . .
C82 C83 C84 108.6(19) . .
C82 C83 H83A 110.0 . .
C84 C83 H83A 110.0 . .
C82 C83 H83B 110.0 . .
C84 C83 H83B 110.0 . .
H83A C83 H83B 108.4 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82B C81B Sn15 108(2) . .
C82B C81B H81B 110.0 . .
Sn15 C81B H81B 110.0 . .
C82B C81B H81C 110.0 . .
Sn15 C81B H81C 110.0 . .
H81B C81B H81C 108.4 . .
C81B C82B C83B 111.0(16) . .
C81B C82B H82C 109.4 . .
C83B C82B H82C 109.4 . .
C81B C82B H82D 109.4 . .
C83B C82B H82D 109.4 . .
H82C C82B H82D 108.0 . .
C82B C83B C84B 108.8(16) . .
C82B C83B H83C 109.9 . .
C84B C83B H83C 109.9 . .
C82B C83B H83D 109.9 . .
C84B C83B H83D 109.9 . .
H83C C83B H83D 108.3 . .
C83B C84B H84D 109.5 . .
C83B C84B H84E 109.5 . .
H84D C84B H84E 109.5 . .
C83B C84B H84F 109.5 . .
H84D C84B H84F 109.5 . .
H84E C84B H84F 109.5 . .
C86 C85 Sn14 114.9(18) . .
C86 C85 H85A 108.5 . .
Sn14 C85 H85A 108.5 . .
C86 C85 H85B 108.5 . .
Sn14 C85 H85B 108.5 . .
H85A C85 H85B 107.5 . .
C87 C86 C85 106.2(17) . .
C87 C86 H86A 110.5 . .
C85 C86 H86A 110.5 . .
C87 C86 H86B 110.5 . .
C85 C86 H86B 110.5 . .
H86A C86 H86B 108.7 . .
C86 C87 C88 107.2(18) . .
C86 C87 H87A 110.3 . .
C88 C87 H87A 110.3 . .
C86 C87 H87B 110.3 . .
C88 C87 H87B 110.3 . .
H87A C87 H87B 108.5 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C86B C85B Sn14 115.1(19) . .
C86B C85B H85C 108.5 . .
Sn14 C85B H85C 108.5 . .
C86B C85B H85D 108.5 . .
Sn14 C85B H85D 108.5 . .
H85C C85B H85D 107.5 . .
C85B C86B C87B 109.9(18) . .
C85B C86B H86C 109.7 . .
C87B C86B H86C 109.7 . .
C85B C86B H86D 109.7 . .
C87B C86B H86D 109.7 . .
H86C C86B H86D 108.2 . .
C86B C87B C88B 108.0(18) . .
C86B C87B H87C 110.1 . .
C88B C87B H87C 110.1 . .
C86B C87B H87D 110.1 . .
C88B C87B H87D 110.1 . .
H87C C87B H87D 108.4 . .
C87B C88B H88D 109.5 . .
C87B C88B H88E 109.5 . .
H88D C88B H88E 109.5 . .
C87B C88B H88F 109.5 . .
H88D C88B H88F 109.5 . .
H88E C88B H88F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O21 2.029(7) .
Sn1 O9 2.037(6) .
Sn1 O11 2.043(7) .
Sn1 O17 2.097(8) .
Sn1 O7 2.103(6) .
Sn1 O10 2.114(8) .
Sn2 O14 2.059(7) .
Sn2 O5 2.066(7) .
Sn2 O19 2.070(7) .
Sn2 O12 2.086(7) .
Sn2 O7 2.088(7) 2_665
Sn2 O7 2.099(7) .
Sn2 Sn2 3.1589(17) 2_665
Sn3 O27 2.090(7) .
Sn3 O15 2.099(8) .
Sn3 O9 2.119(7) .
Sn3 C9 2.125(14) .
Sn3 O18 2.166(8) .
Sn3 O33 2.216(8) .
Sn3 Sn9 3.2913(13) .
Sn4 O15 2.087(7) .
Sn4 O24 2.106(8) .
Sn4 O11 2.119(7) .
Sn4 C13 2.156(13) .
Sn4 O5 2.159(6) .
Sn4 O10 2.185(8) .
Sn5 O20 2.064(7) .
Sn5 O9 2.103(7) .
Sn5 O6 2.124(8) .
Sn5 C17 2.157(13) .
Sn5 O18 2.162(8) .
Sn5 O39 2.223(8) .
Sn5 Sn12 3.2954(14) .
Sn6 O6 2.094(7) .
Sn6 O21 2.096(7) .
Sn6 O23 2.122(8) .
Sn6 C21 2.141(14) .
Sn6 O14 2.150(6) 2_665
Sn6 O17 2.202(8) .
Sn7 O21 2.026(7) .
Sn7 O8 2.107(6) .
Sn7 O29 2.130(7) .
Sn7 C25 2.150(12) .
Sn7 O23 2.177(7) .
Sn7 O12 2.199(6) 2_665
Sn8 O11 2.006(8) .
Sn8 O22 2.117(6) .
Sn8 O29 2.134(7) .
Sn8 C29 2.143(12) .
Sn8 O24 2.203(7) .
Sn8 O19 2.203(6) .
Sn9 O27 2.080(8) .
Sn9 O22 2.090(7) .
Sn9 O15 2.114(8) .
Sn9 O35 2.163(7) .
Sn9 C33 2.204(15) .
Sn9 O30 2.244(9) .
Sn10 O16 1.962(8) .
Sn10 O20 1.981(8) .
Sn10 O27 1.993(7) .
Sn10 C37B 2.126(14) .
Sn10 C37 2.131(16) .
Sn11 O31 2.088(8) .
Sn11 O16 2.091(7) .
Sn11 O8 2.106(7) .
Sn11 C41 2.151(15) .
Sn11 O32 2.197(9) .
Sn11 O36 2.200(8) .
Sn12 O8 2.091(7) .
Sn12 O6 2.106(8) .
Sn12 O20 2.112(8) .
Sn12 O31 2.154(8) .
Sn12 C45 2.194(14) .
Sn12 O34 2.246(8) .
Sn13 O16 2.100(8) .
Sn13 O22 2.104(7) .
Sn13 O35 2.105(8) .
Sn13 C49 2.159(15) .
Sn13 O32 2.172(8) .
Sn13 O25 2.228(8) .
Sn14 O45 2.111(12) .
Sn14 O44 2.121(12) .
Sn14 O65 2.252(11) .
Sn14 C85 2.28(2) .
Sn14 C85B 2.30(2) .
Sn14 Cl3 2.408(6) .
Sn14 Cl1 2.451(5) .
Sn15 O44 2.077(12) .
Sn15 C81 2.11(2) .
Sn15 O45 2.134(13) .
Sn15 C81B 2.12(2) .
Sn15 O47 2.287(13) .
Sn15 Cl2 2.405(6) .
Sn15 Cl4 2.448(6) .
O25 C53 1.250(16) .
O30 C59 1.252(16) .
O33 C59 1.273(16) .
O34 C65 1.282(16) .
O36 C53 1.281(15) .
O38 N4 1.324(17) .
O39 C65 1.288(17) .
O47 C71 1.32(2) .
O62 N3 1.350(13) .
O63 N2 1.340(14) .
O65 C71 1.23(2) .
O67 N1 1.304(14) .
N1 C56 1.34(2) .
N1 C57 1.36(2) .
N2 C63 1.35(2) .
N2 C62 1.38(2) .
N3 C69 1.327(18) .
N3 C68 1.38(2) .
N4 C75 1.35(2) .
N4 C74 1.36(2) .
C9 C10 1.494(18) .
C9 C10B 1.507(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C9 H9D 0.9700 .
C10 C11 1.510(19) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.545(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10B C11B 1.522(19) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B C12B 1.517(19) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C12B H12G 0.9600 .
C13 C14B 1.508(19) .
C13 C14 1.548(18) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C14 C15 1.532(19) .
C14 H14C 0.9700 .
C14 H14D 0.9700 .
C15 C16 1.499(19) .
C15 H15C 0.9700 .
C15 H15D 0.9700 .
C16 H16D 0.9600 .
C16 H16E 0.9600 .
C16 H16F 0.9600 .
C14B C15B 1.530(18) .
C14B H14A 0.9700 .
C14B H14B 0.9700 .
C15B C16B 1.544(19) .
C15B H15A 0.9700 .
C15B H15B 0.9700 .
C16B H16A 0.9600 .
C16B H16B 0.9600 .
C16B H16C 0.9600 .
C17 C18B 1.507(18) .
C17 C18 1.511(18) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C18 C19 1.511(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.531(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18B C19B 1.527(18) .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B C20B 1.503(19) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
C21 C22 1.523(19) .
C21 C22B 1.504(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C21 H21D 0.9700 .
C22 C23 1.526(19) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.531(19) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C22B C23B 1.494(19) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B C24B 1.533(19) .
C23B H23C 0.9700 .
C23B H23D 0.9700 .
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
C25 C26 1.526(10) .
C25 C26B 1.520(10) .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.522(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.517(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26B C27B 1.523(10) .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
C27B C28B 1.519(10) .
C27B H27C 0.9700 .
C27B H27D 0.9700 .
C28B H28D 0.9600 .
C28B H28E 0.9600 .
C28B H28F 0.9600 .
C29 C30B 1.518(16) .
C29 C30 1.526(19) .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.570(18) .
C30 H30C 0.9700 .
C30 H30D 0.9700 .
C31 C32 1.515(19) .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C32 H32D 0.9600 .
C32 H32E 0.9600 .
C32 H32F 0.9600 .
C30B C31B 1.490(18) .
C30B H30A 0.9700 .
C30B H30B 0.9700 .
C31B C32B 1.508(18) .
C31B H31A 0.9700 .
C31B H31B 0.9700 .
C32B H32A 0.9600 .
C32B H32B 0.9600 .
C32B H32C 0.9600 .
C33 C34B 1.522(19) .
C33 C34 1.533(19) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C33 H33D 0.9700 .
C34 C35 1.507(19) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.543(19) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C34B C35B 1.522(19) .
C34B H34C 0.9700 .
C34B H34D 0.9700 .
C35B C36B 1.561(19) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36B H36D 0.9600 .
C36B H36E 0.9600 .
C36B H36F 0.9600 .
C37 C38 1.515(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.524(10) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.523(10) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C37B C38B 1.515(10) .
C37B H37C 0.9700 .
C37B H37D 0.9700 .
C38B C39B 1.525(10) .
C38B H38C 0.9700 .
C38B H38D 0.9700 .
C39B C40B 1.520(10) .
C39B H39C 0.9700 .
C39B H39D 0.9700 .
C40B H40D 0.9600 .
C40B H40E 0.9600 .
C40B H40F 0.9600 .
C41 C42 1.498(19) .
C41 C42B 1.513(19) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 H41C 0.9700 .
C41 H41D 0.9700 .
C42 C43 1.500(19) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.496(19) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C42B C43B 1.539(19) .
C42B H42C 0.9700 .
C42B H42D 0.9700 .
C43B C44B 1.524(19) .
C43B H43C 0.9700 .
C43B H43D 0.9700 .
C44B H44D 0.9600 .
C44B H44E 0.9600 .
C44B H44F 0.9600 .
C45 C46 1.510(19) .
C45 C46B 1.527(19) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 H45C 0.9700 .
C45 H45D 0.9700 .
C46 C47 1.538(19) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.51(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C46B C47B 1.553(19) .
C46B H46C 0.9700 .
C46B H46D 0.9700 .
C47B C48B 1.52(2) .
C47B H47C 0.9700 .
C47B H47D 0.9700 .
C48B H48D 0.9600 .
C48B H48E 0.9600 .
C48B H48F 0.9600 .
C49 C50 1.495(19) .
C49 C50B 1.507(19) .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.521(19) .
C50 H50C 0.9700 .
C50 H50D 0.9700 .
C51 C52 1.492(19) .
C51 H51C 0.9700 .
C51 H51D 0.9700 .
C52 H52D 0.9600 .
C52 H52E 0.9600 .
C52 H52F 0.9600 .
C50B C51B 1.552(19) .
C50B H50A 0.9700 .
C50B H50B 0.9700 .
C51B C52B 1.505(19) .
C51B H51A 0.9700 .
C51B H51B 0.9700 .
C52B H52A 0.9600 .
C52B H52B 0.9600 .
C52B H52C 0.9600 .
C53 C54 1.483(15) .
C54 C55 1.408(19) .
C54 C58 1.410(19) .
C55 C56 1.355(18) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 C58 1.399(19) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.519(15) .
C60 C61 1.330(18) .
C60 C64 1.390(19) .
C61 C62 1.377(18) .
C61 H61A 0.9300 .
C62 H62A 0.9300 .
C63 C64 1.362(19) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.513(16) .
C66 C67 1.362(19) .
C66 C70 1.406(18) .
C67 C68 1.373(19) .
C67 H67A 0.9300 .
C68 H68A 0.9300 .
C69 C70 1.355(16) .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
C71 C72 1.48(2) .
C72 C76 1.34(2) .
C72 C73 1.37(2) .
C73 C74 1.37(2) .
C73 H73A 0.9300 .
C74 H74A 0.9300 .
C75 C76 1.39(2) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
C81 C82 1.499(19) .
C81 H81A 0.9700 .
C81 H81D 0.9700 .
C82 C83 1.496(19) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.524(19) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C81B C82B 1.503(19) .
C81B H81B 0.9700 .
C81B H81C 0.9700 .
C82B C83B 1.519(18) .
C82B H82C 0.9700 .
C82B H82D 0.9700 .
C83B C84B 1.525(19) .
C83B H83C 0.9700 .
C83B H83D 0.9700 .
C84B H84D 0.9600 .
C84B H84E 0.9600 .
C84B H84F 0.9600 .
C85 C86 1.53(2) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.528(19) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C88 1.528(19) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C85B C86B 1.52(2) .
C85B H85C 0.9700 .
C85B H85D 0.9700 .
C86B C87B 1.518(19) .
C86B H86C 0.9700 .
C86B H86D 0.9700 .
C87B C88B 1.549(19) .
C87B H87C 0.9700 .
C87B H87D 0.9700 .
C88B H88D 0.9600 .
C88B H88E 0.9600 .
C88B H88F 0.9600 .
