# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq
_database_code_depnum_ccdc_archive 'CCDC 1563679'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H109 N6 Na O38 Sn6'
_chemical_formula_weight         2425.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9255(2)
_cell_length_b                   19.9189(2)
_cell_length_c                   18.8428(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4880(10)
_cell_angle_gamma                90
_cell_volume                     4829.06(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    297.25(10)
_cell_measurement_reflns_used    11073
_cell_measurement_theta_min      4.3170
_cell_measurement_theta_max      74.5310

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    12.924
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.04993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297.25(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27808
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.555
_diffrn_reflns_theta_max         74.552
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9410
_reflns_number_gt                7818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+90.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9410
_refine_ls_number_parameters     547
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.43325(4) 0.32533(2) 0.47971(3) 0.02751(14) Uani 1 1 d . . . . .
Sn2 Sn 0.60245(4) 0.40382(3) 0.36204(3) 0.02793(14) Uani 1 1 d . . . . .
Sn3 Sn 0.33159(4) 0.44515(2) 0.34944(3) 0.02703(13) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.0504(14) Uani 1 2 d S . P . .
O1 O 0.5729(4) 0.3861(3) 0.4634(3) 0.0268(11) Uani 1 1 d . . . . .
O2 O 0.4788(4) 0.4796(3) 0.3682(3) 0.0263(11) Uani 1 1 d . . . . .
O3 O 0.3564(5) 0.4138(3) 0.4627(3) 0.0279(12) Uani 1 1 d . . . . .
O4 O 0.4380(5) 0.3526(3) 0.3601(3) 0.0295(12) Uani 1 1 d D U . . .
O5 O 0.2923(5) 0.2715(3) 0.4304(3) 0.0398(15) Uani 1 1 d . . . . .
O6 O 0.1448(7) 0.2180(5) 0.4447(5) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.4629(6) 0.4006(3) 0.6948(3) 0.0427(15) Uani 1 1 d . . . . .
O8 O 0.4921(5) 0.3716(3) 0.5845(3) 0.0344(13) Uani 1 1 d . . . . .
O9 O 0.6357(5) 0.2950(3) 0.3468(4) 0.0432(16) Uani 1 1 d . . . . .
O10 O 0.7490(7) 0.2111(4) 0.3566(5) 0.066(2) Uani 1 1 d . . . . .
O11 O 0.8184(6) 0.5453(3) 0.4650(4) 0.0475(17) Uani 1 1 d . . . . .
O12 O 0.6806(5) 0.4971(3) 0.4056(4) 0.0354(14) Uani 1 1 d . . . . .
O13 O 0.3618(6) 0.4244(3) 0.2363(3) 0.0423(15) Uani 1 1 d . . . . .
O14 O 0.3640(8) 0.4606(5) 0.1250(4) 0.074(3) Uani 1 1 d . . . . .
O15 O 0.2679(6) 0.6410(3) 0.4303(4) 0.0439(16) Uani 1 1 d . . . . .
O16 O 0.2926(5) 0.5314(3) 0.4182(3) 0.0317(13) Uani 1 1 d . . . . .
N1 N 0.3210(6) 0.3049(3) 0.5633(4) 0.0308(15) Uani 1 1 d . . . . .
N2 N 0.7685(6) 0.3817(3) 0.4024(4) 0.0317(15) Uani 1 1 d . . . . .
N3 N 0.3028(6) 0.5395(3) 0.2829(4) 0.0302(15) Uani 1 1 d . . . . .
C1 C 0.5269(11) 0.2364(5) 0.4895(7) 0.064(3) Uani 1 1 d D U . . .
H1A H 0.565732 0.233507 0.448081 0.076 Uiso 0.5 1 calc R U P A 1
H1B H 0.576927 0.241484 0.530962 0.076 Uiso 0.5 1 calc R U P A 1
H1C H 0.529199 0.218489 0.441861 0.076 Uiso 0.5 1 calc R U P B 2
H1D H 0.597027 0.250507 0.505755 0.076 Uiso 0.5 1 calc R U P B 2
C2 C 0.470(2) 0.1708(12) 0.497(3) 0.123(11) Uani 0.5 1 d D U P C 1
H2A H 0.418425 0.164939 0.456275 0.148 Uiso 0.5 1 calc R U P C 1
H2B H 0.435077 0.170990 0.539780 0.148 Uiso 0.5 1 calc R U P C 1
C3 C 0.548(3) 0.1132(11) 0.499(2) 0.131(11) Uani 0.5 1 d D U P C 1
H3A H 0.529704 0.081938 0.460460 0.157 Uiso 0.5 1 calc R U P C 1
H3B H 0.617387 0.130443 0.493785 0.157 Uiso 0.5 1 calc R U P C 1
C4 C 0.547(4) 0.078(2) 0.570(3) 0.176(16) Uani 0.5 1 d D U P C 1
H4A H 0.595702 0.041527 0.572840 0.264 Uiso 0.5 1 calc R U P C 1
H4B H 0.565828 0.109267 0.608000 0.264 Uiso 0.5 1 calc R U P C 1
H4C H 0.478474 0.060944 0.574800 0.264 Uiso 0.5 1 calc R U P C 1
C2B C 0.501(2) 0.1797(12) 0.5357(17) 0.081(6) Uani 0.5 1 d D U P C 2
H2C H 0.449861 0.151066 0.509809 0.097 Uiso 0.5 1 calc R U P C 2
H2D H 0.471419 0.196924 0.577397 0.097 Uiso 0.5 1 calc R U P C 2
C3B C 0.599(3) 0.1386(16) 0.5591(18) 0.122(10) Uani 0.5 1 d D U P C 2
H3C H 0.651573 0.167567 0.582815 0.146 Uiso 0.5 1 calc R U P C 2
H3D H 0.582089 0.104109 0.592587 0.146 Uiso 0.5 1 calc R U P C 2
C4B C 0.639(3) 0.107(2) 0.495(3) 0.162(16) Uani 0.5 1 d D U P C 2
H4D H 0.700345 0.080897 0.510106 0.244 Uiso 0.5 1 calc R U P C 2
H4E H 0.587042 0.077589 0.472273 0.244 Uiso 0.5 1 calc R U P C 2
H4F H 0.656353 0.140889 0.462525 0.244 Uiso 0.5 1 calc R U P C 2
C5 C 0.6142(8) 0.4240(6) 0.2525(5) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.561434 0.397500 0.225288 0.057 Uiso 1 1 calc R U . . .
H5B H 0.595949 0.470814 0.244286 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7155(12) 0.4119(9) 0.2209(8) 0.083(5) Uani 1 1 d D . . . .
H6A H 0.769889 0.438797 0.246091 0.100 Uiso 1 1 calc R U . . .
H6B H 0.734845 0.365053 0.226556 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7053(19) 0.4307(14) 0.1401(14) 0.165(11) Uani 1 1 d D U . . .
H7A H 0.661395 0.398388 0.113081 0.198 Uiso 0.5 1 calc R U P D 1
H7B H 0.674023 0.474821 0.133188 0.198 Uiso 0.5 1 calc R U P D 1
H7C H 0.637252 0.417988 0.118000 0.198 Uiso 0.5 1 calc R U P E 2
H7D H 0.713636 0.478776 0.134384 0.198 Uiso 0.5 1 calc R U P E 2
C8 C 0.811(3) 0.431(3) 0.115(2) 0.181(17) Uani 0.5 1 d D U P F 1
H8A H 0.806410 0.442068 0.065669 0.272 Uiso 0.5 1 calc R U P F 1
H8B H 0.853684 0.462904 0.142219 0.272 Uiso 0.5 1 calc R U P F 1
H8C H 0.841104 0.386760 0.122188 0.272 Uiso 0.5 1 calc R U P F 1
C8B C 0.788(4) 0.394(3) 0.1060(19) 0.183(18) Uani 0.5 1 d D U P F 2
H8D H 0.783588 0.404603 0.056134 0.274 Uiso 0.5 1 calc R U P F 2
H8E H 0.855050 0.407021 0.128159 0.274 Uiso 0.5 1 calc R U P F 2
H8F H 0.778979 0.346483 0.111842 0.274 Uiso 0.5 1 calc R U P F 2
C9 C 0.1802(7) 0.4003(5) 0.3366(6) 0.049(3) Uani 1 1 d D . . . .
H9A H 0.186865 0.353817 0.351519 0.058 Uiso 1 1 calc R U . . .
H9B H 0.137117 0.422711 0.368711 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1235(11) 0.4020(9) 0.2622(8) 0.099(6) Uani 1 1 d D . . . .
H10A H 0.114868 0.448277 0.246592 0.119 Uiso 1 1 calc R U . . .
H10B H 0.164881 0.379096 0.229311 0.119 Uiso 1 1 calc R U . . .
C11 C 0.0187(11) 0.3690(10) 0.2605(12) 0.127(8) Uani 1 1 d D U . . .
H11A H -0.013184 0.381136 0.303297 0.152 Uiso 1 1 calc R U . . .
H11B H -0.025518 0.385730 0.219845 0.152 Uiso 1 1 calc R U . . .
C12 C 0.0250(17) 0.2946(9) 0.2559(16) 0.156(11) Uani 1 1 d D U . . .
H12A H -0.043478 0.275841 0.254983 0.234 Uiso 1 1 calc R U . . .
H12B H 0.055174 0.282307 0.213107 0.234 Uiso 1 1 calc R U . . .
H12C H 0.067505 0.277714 0.296544 0.234 Uiso 1 1 calc R U . . .
C13 C 0.2214(8) 0.2505(5) 0.4670(6) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.2337(8) 0.2705(4) 0.5457(5) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.1675(9) 0.2545(6) 0.5954(7) 0.056(3) Uani 1 1 d . . . . .
H15A H 0.109153 0.228175 0.582893 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1879(10) 0.2774(7) 0.6638(7) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.142728 0.268082 0.698116 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2786(9) 0.3152(5) 0.6811(5) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.294824 0.330673 0.727427 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3416(7) 0.3288(4) 0.6302(5) 0.0335(18) Uani 1 1 d . . . . .
C19 C 0.4410(7) 0.3698(4) 0.6383(4) 0.0307(17) Uani 1 1 d . . . . .
C20 C 0.7252(8) 0.2700(5) 0.3655(5) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.8057(8) 0.3180(5) 0.3991(5) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.9041(9) 0.3024(5) 0.4249(7) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.928856 0.258752 0.421587 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9675(9) 0.3527(6) 0.4566(7) 0.060(3) Uani 1 1 d . . . . .
H23A H 1.035035 0.342699 0.475200 0.072 Uiso 1 1 calc R U . . .
C24 C 0.9304(8) 0.4169(5) 0.4605(7) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.972253 0.451139 0.480724 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8283(7) 0.4295(4) 0.4332(5) 0.0358(19) Uani 1 1 d . . . . .
C26 C 0.7736(7) 0.4972(4) 0.4346(5) 0.0335(18) Uani 1 1 d . . . . .
C27 C 0.3467(8) 0.4681(5) 0.1891(5) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.3134(8) 0.5369(5) 0.2124(5) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.2984(11) 0.5933(6) 0.1708(6) 0.064(3) Uani 1 1 d . . . . .
H29A H 0.305207 0.591592 0.122097 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2732(12) 0.6524(6) 0.2026(7) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.262159 0.690949 0.175068 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2640(10) 0.6552(5) 0.2743(6) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.247908 0.695427 0.295702 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2792(7) 0.5968(4) 0.3146(5) 0.0328(18) Uani 1 1 d . . . . .
C33 C 0.2769(7) 0.5906(4) 0.3936(4) 0.0321(18) Uani 1 1 d . . . . .
C34 C 0.4146(11) 0.2957(6) 0.3077(7) 0.068(4) Uani 1 1 d D U . . .
H34A H 0.464162 0.260318 0.317726 0.102 Uiso 1 1 calc R U . . .
H34B H 0.345829 0.278966 0.312085 0.102 Uiso 1 1 calc R U . . .
H34C H 0.418820 0.311919 0.260091 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O3 2.033(5) . ?
Sn1 C1 2.143(10) . ?
Sn1 O1 2.219(5) . ?
Sn1 O5 2.238(6) . ?
Sn1 O8 2.245(6) . ?
Sn1 N1 2.278(7) . ?
Sn1 O4 2.324(6) . ?
Sn1 Na1 3.5962(5) . ?
Sn2 O1 2.014(5) . ?
Sn2 C5 2.123(10) . ?
Sn2 O2 2.210(5) . ?
Sn2 O12 2.233(6) . ?
Sn2 O9 2.234(6) . ?
Sn2 N2 2.251(8) . ?
Sn2 O4 2.356(6) . ?
Sn2 Na1 3.5834(5) . ?
Sn3 O2 2.021(5) . ?
Sn3 C9 2.143(9) . ?
Sn3 O3 2.217(5) . ?
Sn3 O16 2.238(5) . ?
Sn3 O13 2.243(7) . ?
Sn3 N3 2.270(7) . ?
Sn3 O4 2.298(5) . ?
Sn3 Na1 3.5775(5) . ?
Na1 O2 2.506(6) 3_666 ?
Na1 O2 2.506(6) . ?
Na1 O1 2.576(5) . ?
Na1 O1 2.576(5) 3_666 ?
Na1 O3 2.576(6) . ?
Na1 O3 2.576(6) 3_666 ?
O4 C34 1.513(10) . ?
O5 C13 1.270(12) . ?
O6 C13 1.223(12) . ?
O7 C19 1.239(11) . ?
O8 C19 1.262(11) . ?
O9 C20 1.278(12) . ?
O10 C20 1.228(11) . ?
O11 C26 1.232(11) . ?
O12 C26 1.272(11) . ?
O13 C27 1.247(12) . ?
O14 C27 1.258(12) . ?
O15 C33 1.231(10) . ?
O16 C33 1.278(10) . ?
N1 C14 1.334(12) . ?
N1 C18 1.351(11) . ?
N2 C25 1.325(12) . ?
N2 C21 1.360(11) . ?
N3 C32 1.337(11) . ?
N3 C28 1.350(11) . ?
C1 C2B 1.482(17) . ?
C1 C2 1.511(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.526(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2B C3B 1.533(18) . ?
C2B H2C 0.9700 . ?
C2B H2D 0.9700 . ?
C3B C4B 1.50(2) . ?
C3B H3C 0.9700 . ?
C3B H3D 0.9700 . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5 C6 1.508(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.56(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8B 1.493(19) . ?
C7 C8 1.485(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8B H8D 0.9600 . ?
C8B H8E 0.9600 . ?
C8B H8F 0.9600 . ?
C9 C10 1.519(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.504(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.487(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.529(13) . ?
C14 C15 1.365(15) . ?
C15 C16 1.369(18) . ?
C15 H15A 0.9300 . ?
C16 C17 1.405(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.344(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.518(12) . ?
C20 C21 1.508(14) . ?
C21 C22 1.354(15) . ?
C22 C23 1.393(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.370(15) . ?
C23 H23A 0.9300 . ?
C24 C25 1.392(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.525(12) . ?
C27 C28 1.513(13) . ?
C28 C29 1.374(14) . ?
C29 C30 1.374(17) . ?
C29 H29A 0.9300 . ?
C30 C31 1.368(16) . ?
C30 H30A 0.9300 . ?
C31 C32 1.394(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.495(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
_geom_angle_publ_flag
O3 Sn1 C1 173.3(4) . . ?
O3 Sn1 O1 84.1(2) . . ?
C1 Sn1 O1 90.2(4) . . ?
O3 Sn1 O5 89.0(2) . . ?
C1 Sn1 O5 94.1(4) . . ?
O1 Sn1 O5 147.6(2) . . ?
O3 Sn1 O8 84.4(2) . . ?
C1 Sn1 O8 97.0(4) . . ?
O1 Sn1 O8 71.7(2) . . ?
O5 Sn1 O8 139.1(2) . . ?
O3 Sn1 N1 86.0(2) . . ?
C1 Sn1 N1 100.6(4) . . ?
O1 Sn1 N1 140.7(2) . . ?
O5 Sn1 N1 69.8(2) . . ?
O8 Sn1 N1 69.5(2) . . ?
O3 Sn1 O4 72.7(2) . . ?
C1 Sn1 O4 102.1(4) . . ?
O1 Sn1 O4 69.0(2) . . ?
O5 Sn1 O4 78.8(2) . . ?
O8 Sn1 O4 135.9(2) . . ?
N1 Sn1 O4 142.1(2) . . ?
O3 Sn1 Na1 44.51(16) . . ?
C1 Sn1 Na1 131.5(4) . . ?
O1 Sn1 Na1 45.31(14) . . ?
O5 Sn1 Na1 133.22(17) . . ?
O8 Sn1 Na1 56.73(15) . . ?
N1 Sn1 Na1 105.14(16) . . ?
O4 Sn1 Na1 81.32(13) . . ?
O1 Sn2 C5 173.2(3) . . ?
O1 Sn2 O2 82.3(2) . . ?
C5 Sn2 O2 92.3(3) . . ?
O1 Sn2 O12 85.3(2) . . ?
C5 Sn2 O12 97.3(4) . . ?
O2 Sn2 O12 73.5(2) . . ?
O1 Sn2 O9 90.5(2) . . ?
C5 Sn2 O9 91.5(4) . . ?
O2 Sn2 O9 144.9(2) . . ?
O12 Sn2 O9 140.3(2) . . ?
O1 Sn2 N2 84.6(2) . . ?
C5 Sn2 N2 102.2(3) . . ?
O2 Sn2 N2 141.9(2) . . ?
O12 Sn2 N2 69.9(2) . . ?
O9 Sn2 N2 70.4(2) . . ?
O1 Sn2 O4 71.7(2) . . ?
C5 Sn2 O4 102.5(3) . . ?
O2 Sn2 O4 68.95(19) . . ?
O12 Sn2 O4 137.9(2) . . ?
O9 Sn2 O4 76.2(2) . . ?
N2 Sn2 O4 138.6(2) . . ?
O1 Sn2 Na1 44.68(15) . . ?
C5 Sn2 Na1 132.1(3) . . ?
O2 Sn2 Na1 43.74(14) . . ?
O12 Sn2 Na1 58.28(17) . . ?
O9 Sn2 Na1 134.49(19) . . ?
N2 Sn2 Na1 105.43(17) . . ?
O4 Sn2 Na1 81.22(13) . . ?
O2 Sn3 C9 174.2(3) . . ?
O2 Sn3 O3 83.1(2) . . ?
C9 Sn3 O3 92.2(3) . . ?
O2 Sn3 O16 84.2(2) . . ?
C9 Sn3 O16 97.6(4) . . ?
O3 Sn3 O16 71.25(19) . . ?
O2 Sn3 O13 89.0(2) . . ?
C9 Sn3 O13 93.2(4) . . ?
O3 Sn3 O13 147.2(2) . . ?
O16 Sn3 O13 139.6(2) . . ?
O2 Sn3 N3 85.2(2) . . ?
C9 Sn3 N3 100.5(3) . . ?
O3 Sn3 N3 140.0(2) . . ?
O16 Sn3 N3 69.6(2) . . ?
O13 Sn3 N3 70.2(2) . . ?
O2 Sn3 O4 73.3(2) . . ?
C9 Sn3 O4 102.0(3) . . ?
O3 Sn3 O4 70.07(19) . . ?
O16 Sn3 O4 137.0(2) . . ?
O13 Sn3 O4 77.2(2) . . ?
N3 Sn3 O4 141.1(2) . . ?
O2 Sn3 Na1 42.85(16) . . ?
C9 Sn3 Na1 134.2(3) . . ?
O3 Sn3 Na1 45.72(15) . . ?
O16 Sn3 Na1 57.31(15) . . ?
O13 Sn3 Na1 131.46(19) . . ?
N3 Sn3 Na1 103.91(18) . . ?
O4 Sn3 Na1 82.07(14) . . ?
O2 Na1 O2 180.0 3_666 . ?
O2 Na1 O1 113.56(17) 3_666 . ?
O2 Na1 O1 66.44(17) . . ?
O2 Na1 O1 66.44(17) 3_666 3_666 ?
O2 Na1 O1 113.56(17) . 3_666 ?
O1 Na1 O1 180.0 . 3_666 ?
O2 Na1 O3 112.72(17) 3_666 . ?
O2 Na1 O3 67.28(17) . . ?
O1 Na1 O3 67.18(17) . . ?
O1 Na1 O3 112.82(17) 3_666 . ?
O2 Na1 O3 67.28(17) 3_666 3_666 ?
O2 Na1 O3 112.71(17) . 3_666 ?
O1 Na1 O3 112.82(17) . 3_666 ?
O1 Na1 O3 67.18(17) 3_666 3_666 ?
O3 Na1 O3 180.0 . 3_666 ?
O2 Na1 Sn3 146.73(12) 3_666 . ?
O2 Na1 Sn3 33.27(12) . . ?
O1 Na1 Sn3 74.28(13) . . ?
O1 Na1 Sn3 105.72(13) 3_666 . ?
O3 Na1 Sn3 38.02(11) . . ?
O3 Na1 Sn3 141.97(11) 3_666 . ?
O2 Na1 Sn3 33.27(12) 3_666 3_666 ?
O2 Na1 Sn3 146.73(12) . 3_666 ?
O1 Na1 Sn3 105.72(13) . 3_666 ?
O1 Na1 Sn3 74.28(13) 3_666 3_666 ?
O3 Na1 Sn3 141.97(11) . 3_666 ?
O3 Na1 Sn3 38.03(11) 3_666 3_666 ?
Sn3 Na1 Sn3 180.0 . 3_666 ?
O2 Na1 Sn2 37.57(12) 3_666 3_666 ?
O2 Na1 Sn2 142.43(12) . 3_666 ?
O1 Na1 Sn2 146.63(12) . 3_666 ?
O1 Na1 Sn2 33.37(12) 3_666 3_666 ?
O3 Na1 Sn2 104.35(12) . 3_666 ?
O3 Na1 Sn2 75.65(12) 3_666 3_666 ?
Sn3 Na1 Sn2 119.968(13) . 3_666 ?
Sn3 Na1 Sn2 60.031(12) 3_666 3_666 ?
O2 Na1 Sn2 142.43(12) 3_666 . ?
O2 Na1 Sn2 37.57(12) . . ?
O1 Na1 Sn2 33.37(12) . . ?
O1 Na1 Sn2 146.63(12) 3_666 . ?
O3 Na1 Sn2 75.65(12) . . ?
O3 Na1 Sn2 104.35(12) 3_666 . ?
Sn3 Na1 Sn2 60.032(12) . . ?
Sn3 Na1 Sn2 119.969(13) 3_666 . ?
Sn2 Na1 Sn2 180.000(14) 3_666 . ?
O2 Na1 Sn1 105.33(12) 3_666 . ?
O2 Na1 Sn1 74.67(12) . . ?
O1 Na1 Sn1 37.78(12) . . ?
O1 Na1 Sn1 142.22(12) 3_666 . ?
O3 Na1 Sn1 33.58(12) . . ?
O3 Na1 Sn1 146.42(12) 3_666 . ?
Sn3 Na1 Sn1 59.910(12) . . ?
Sn3 Na1 Sn1 120.090(12) 3_666 . ?
Sn2 Na1 Sn1 119.528(12) 3_666 . ?
Sn2 Na1 Sn1 60.471(12) . . ?
O2 Na1 Sn1 74.67(12) 3_666 3_666 ?
O2 Na1 Sn1 105.33(12) . 3_666 ?
O1 Na1 Sn1 142.22(12) . 3_666 ?
O1 Na1 Sn1 37.78(12) 3_666 3_666 ?
O3 Na1 Sn1 146.42(12) . 3_666 ?
O3 Na1 Sn1 33.58(12) 3_666 3_666 ?
Sn3 Na1 Sn1 120.090(12) . 3_666 ?
Sn3 Na1 Sn1 59.910(12) 3_666 3_666 ?
Sn2 Na1 Sn1 60.472(12) 3_666 3_666 ?
Sn2 Na1 Sn1 119.528(12) . 3_666 ?
Sn1 Na1 Sn1 180.0 . 3_666 ?
Sn2 O1 Sn1 117.2(3) . . ?
Sn2 O1 Na1 102.0(2) . . ?
Sn1 O1 Na1 96.91(19) . . ?
Sn3 O2 Sn2 115.6(2) . . ?
Sn3 O2 Na1 103.9(2) . . ?
Sn2 O2 Na1 98.7(2) . . ?
Sn1 O3 Sn3 114.8(2) . . ?
Sn1 O3 Na1 101.9(2) . . ?
Sn3 O3 Na1 96.26(19) . . ?
C34 O4 Sn3 117.5(7) . . ?
C34 O4 Sn1 115.9(6) . . ?
Sn3 O4 Sn1 101.6(2) . . ?
C34 O4 Sn2 117.3(7) . . ?
Sn3 O4 Sn2 100.7(2) . . ?
Sn1 O4 Sn2 101.2(2) . . ?
C13 O5 Sn1 122.3(6) . . ?
C19 O8 Sn1 122.3(5) . . ?
C20 O9 Sn2 121.5(6) . . ?
C26 O12 Sn2 122.3(5) . . ?
C27 O13 Sn3 121.4(6) . . ?
C33 O16 Sn3 122.3(5) . . ?
C14 N1 C18 119.9(8) . . ?
C14 N1 Sn1 120.0(6) . . ?
C18 N1 Sn1 120.1(6) . . ?
C25 N2 C21 119.7(8) . . ?
C25 N2 Sn2 120.3(6) . . ?
C21 N2 Sn2 119.8(6) . . ?
C32 N3 C28 121.5(7) . . ?
C32 N3 Sn3 119.4(5) . . ?
C28 N3 Sn3 119.0(6) . . ?
C2B C1 Sn1 121.6(12) . . ?
C2 C1 Sn1 116.6(13) . . ?
C2 C1 H1A 108.1 . . ?
Sn1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Sn1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2B C1 H1C 106.9 . . ?
Sn1 C1 H1C 106.9 . . ?
C2B C1 H1D 106.9 . . ?
Sn1 C1 H1D 106.9 . . ?
H1C C1 H1D 106.7 . . ?
C1 C2 C3 109.2(18) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 108.1(18) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2B C3B 110.6(16) . . ?
C1 C2B H2C 109.5 . . ?
C3B C2B H2C 109.5 . . ?
C1 C2B H2D 109.5 . . ?
C3B C2B H2D 109.5 . . ?
H2C C2B H2D 108.1 . . ?
C4B C3B C2B 109.7(18) . . ?
C4B C3B H3C 109.7 . . ?
C2B C3B H3C 109.7 . . ?
C4B C3B H3D 109.7 . . ?
C2B C3B H3D 109.7 . . ?
H3C C3B H3D 108.2 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C6 C5 Sn2 119.9(9) . . ?
C6 C5 H5A 107.3 . . ?
Sn2 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
Sn2 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C7 C6 C5 110.5(13) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8B C7 C6 108(2) . . ?
C8 C7 C6 108(2) . . ?
C8 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C8B C7 H7C 110.2 . . ?
C6 C7 H7C 110.2 . . ?
C8B C7 H7D 110.2 . . ?
C6 C7 H7D 110.2 . . ?
H7C C7 H7D 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8B H8D 109.5 . . ?
C7 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C10 C9 Sn3 116.8(8) . . ?
C10 C9 H9A 108.1 . . ?
Sn3 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Sn3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 111.3(12) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.5(15) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O5 126.2(10) . . ?
O6 C13 C14 118.6(10) . . ?
O5 C13 C14 115.2(8) . . ?
N1 C14 C15 121.4(9) . . ?
N1 C14 C13 112.5(8) . . ?
C15 C14 C13 126.1(9) . . ?
C14 C15 C16 119.4(10) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C17 118.6(11) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
N1 C18 C17 121.2(9) . . ?
N1 C18 C19 111.8(8) . . ?
C17 C18 C19 127.0(8) . . ?
O7 C19 O8 125.6(8) . . ?
O7 C19 C18 118.3(8) . . ?
O8 C19 C18 116.0(7) . . ?
O10 C20 O9 124.5(10) . . ?
O10 C20 C21 119.4(10) . . ?
O9 C20 C21 116.0(8) . . ?
N2 C21 C22 121.5(9) . . ?
N2 C21 C20 112.2(8) . . ?
C22 C21 C20 126.3(9) . . ?
C21 C22 C23 118.9(10) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 118.2(10) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
N2 C25 C24 121.7(9) . . ?
N2 C25 C26 113.0(8) . . ?
C24 C25 C26 125.3(9) . . ?
O11 C26 O12 125.7(8) . . ?
O11 C26 C25 119.9(8) . . ?
O12 C26 C25 114.3(7) . . ?
O13 C27 O14 124.9(9) . . ?
O13 C27 C28 117.0(8) . . ?
O14 C27 C28 117.9(9) . . ?
N3 C28 C29 120.5(9) . . ?
N3 C28 C27 112.3(7) . . ?
C29 C28 C27 127.1(9) . . ?
C28 C29 C30 118.6(10) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C31 C30 C29 120.8(10) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 118.9(10) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
N3 C32 C31 119.6(9) . . ?
N3 C32 C33 113.7(7) . . ?
C31 C32 C33 126.6(9) . . ?
O15 C33 O16 124.7(8) . . ?
O15 C33 C32 120.2(8) . . ?
O16 C33 C32 114.8(7) . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         2.553
_refine_diff_density_min         -2.940
_refine_diff_density_rms         0.209



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1895009'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H340 Cl12 N8 O92 Sn30'
_chemical_formula_weight         7810.46

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.627(3)
_cell_length_b                   19.217(4)
_cell_length_c                   24.646(6)
_cell_angle_alpha                87.755(8)
_cell_angle_beta                 84.536(9)
_cell_angle_gamma                65.502(6)
_cell_volume                     7133(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17238
_cell_measurement_theta_min      2.0276
_cell_measurement_theta_max      27.3392

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             3784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    2.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55917
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             30324
_reflns_number_gt                20980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+90.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30324
_refine_ls_number_parameters     1631
_refine_ls_number_restraints     2090
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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 . . ?

_refine_diff_density_max         3.044
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.171



# start Validation Reply Form
_vrf_PLAT342_x_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02245 Ang.  
RESPONSE: Because of the low diffraction intensity at high angles, the bond
precision on C-C bonds is low.
;
_vrf_PLAT430_x_sq                
;
PROBLEM: Short Inter D...A Contact  O18      ..O62      .       2.68 Ang.  
RESPONSE: It may be due to that the hydrogen atoms of hydroxy groups in the 
cluster are not added.
;
_vrf_PLAT910_x_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: It may be related with the X-ray single crystal diffraction. In fact, 
the crystal was collected in the theta angles from 2.028 degree to 27.299 
degree, which is in the normal range.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1895007'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H188 O52 Sn12'
_chemical_formula_weight         3382.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8261(15)
_cell_length_b                   20.7264(8)
_cell_length_c                   19.1980(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.285(10)
_cell_angle_gamma                90
_cell_volume                     6413.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.02(13)
_cell_measurement_reflns_used    6994
_cell_measurement_theta_min      4.4530
_cell_measurement_theta_max      74.5530

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    18.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.02(13)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19839
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         62.492
_diffrn_reflns_theta_full        62.492
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             9846
_reflns_number_gt                6878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+400.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9846
_refine_ls_number_parameters     669
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.46579(8) 0.51961(6) 0.40973(7) 0.0431(3) Uani 1 1 d . . . . .
Sn2 Sn 0.23449(9) 0.51348(6) 0.37993(8) 0.0456(3) Uani 1 1 d . . . . .
Sn3 Sn 0.38732(9) 0.37487(6) 0.40828(8) 0.0448(3) Uani 1 1 d . . . . .
Sn4 Sn 0.57649(9) 0.37605(7) 0.36100(9) 0.0534(4) Uani 1 1 d . . . . .
Sn5 Sn 0.22377(9) 0.61516(6) 0.50937(9) 0.0504(4) Uani 1 1 d . . . . .
Sn6 Sn 0.18010(9) 0.46074(6) 0.51757(9) 0.0534(4) Uani 1 1 d . . . . .
O1 O 0.2640(7) 0.5198(6) 0.4996(7) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.1302(8) 0.5557(6) 0.5131(8) 0.051(3) Uani 1 1 d . . . . .
O3 O 0.1840(9) 0.6047(6) 0.3884(7) 0.049(3) Uani 1 1 d . . . . .
O4 O 0.1264(8) 0.4748(6) 0.3918(7) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.3435(8) 0.6425(6) 0.5197(8) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.6976(8) 0.3996(6) 0.3728(8) 0.053(4) Uani 1 1 d . . . . .
O7 O 0.4859(7) 0.3376(6) 0.3894(8) 0.048(3) Uani 1 1 d . U . . .
O8 O 0.5677(8) 0.4688(6) 0.4016(8) 0.051(4) Uani 1 1 d . . . . .
O9 O 0.4654(7) 0.4453(5) 0.4829(6) 0.036(3) Uani 1 1 d . . . . .
O10 O 0.3869(8) 0.4485(5) 0.3339(7) 0.045(3) Uani 1 1 d . . . . .
O11 O 0.6093(9) 0.2771(7) 0.3511(9) 0.065(4) Uani 1 1 d . . . . .
O12 O 0.4829(11) 0.2339(8) 0.3062(11) 0.082(5) Uani 1 1 d . . . . .
O13 O 0.5687(15) 0.0571(9) 0.2690(11) 0.119(8) Uani 1 1 d . . . . .
H13E H 0.595208 0.038687 0.310090 0.179 Uiso 1 1 calc R U . . .
O14 O 0.668(2) 0.1478(15) 0.4324(18) 0.174(11) Uani 1 1 d . U . . .
H14E H 0.668106 0.108940 0.440332 0.262 Uiso 1 1 calc R U . . .
O15 O 0.3114(9) 0.3225(6) 0.3055(8) 0.053(4) Uani 1 1 d . . . . .
O16 O 0.3050(11) 0.3875(7) 0.2111(8) 0.070(4) Uani 1 1 d . . . . .
O17 O 0.1603(11) 0.2653(8) 0.0397(11) 0.087(5) Uani 1 1 d . . . . .
H17C H 0.148703 0.279789 -0.003463 0.130 Uiso 1 1 calc R U . . .
O18 O 0.3304(10) 0.2092(7) 0.1915(9) 0.070(4) Uani 1 1 d . . . . .
H18C H 0.324854 0.176311 0.165976 0.106 Uiso 1 1 calc R U . . .
O19 O 0.2787(7) 0.4183(5) 0.4020(8) 0.041(3) Uani 1 1 d . . . . .
O20 O 0.3516(7) 0.5543(5) 0.4097(7) 0.035(3) Uani 1 1 d . . . . .
O21 O 0.0611(8) 0.4239(6) 0.4943(9) 0.051(4) Uani 1 1 d . . . . .
O22 O 0.2084(9) 0.3720(6) 0.4840(10) 0.062(4) Uani 1 1 d . . . . .
O23 O -0.0581(9) 0.3869(6) 0.4098(10) 0.066(4) Uani 1 1 d . . . . .
C1 C 0.4681(13) 0.5949(9) 0.3348(9) 0.051(5) Uani 1 1 d D . . . .
H1A H 0.449429 0.634126 0.350102 0.061 Uiso 1 1 calc R U . . .
H1B H 0.525502 0.601668 0.344327 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4193(18) 0.5873(11) 0.2507(11) 0.126(10) Uani 1 1 d D U . . .
H2A H 0.361824 0.579037 0.239774 0.151 Uiso 1 1 calc DR U . . .
H2B H 0.440002 0.550404 0.233197 0.151 Uiso 1 1 calc DR U . . .
C3 C 0.424(2) 0.6464(12) 0.2072(12) 0.113(9) Uani 1 1 d D U . . .
H3A H 0.480920 0.653190 0.214685 0.135 Uiso 1 1 calc R U . . .
H3B H 0.406563 0.684034 0.226414 0.135 Uiso 1 1 calc R U . . .
C4 C 0.369(2) 0.6374(16) 0.1226(13) 0.184(15) Uani 1 1 d D U . . .
H4A H 0.371672 0.675056 0.094704 0.276 Uiso 1 1 calc R U . . .
H4B H 0.386685 0.600381 0.103768 0.276 Uiso 1 1 calc DR U . . .
H4C H 0.312534 0.631140 0.115464 0.276 Uiso 1 1 calc R U . . .
C5 C 0.1899(14) 0.5102(11) 0.2590(10) 0.064(5) Uani 1 1 d D U . . .
H5A H 0.222815 0.478527 0.247055 0.077 Uiso 0.57(3) 1 calc R U P A 1
H5B H 0.133546 0.493835 0.238240 0.077 Uiso 0.57(3) 1 calc R U P A 1
H5C H 0.233268 0.529320 0.247902 0.077 Uiso 0.43(3) 1 calc R U P A 2
H5D H 0.188627 0.464764 0.246210 0.077 Uiso 0.43(3) 1 calc R U P A 2
C6 C 0.189(2) 0.5706(15) 0.2160(19) 0.120(11) Uani 0.57(3) 1 d D U P A 1
H6A H 0.241598 0.592990 0.241737 0.144 Uiso 0.57(3) 1 calc DR U P A 1
H6B H 0.145312 0.599031 0.214914 0.144 Uiso 0.57(3) 1 calc R U P A 1
C7 C 0.175(3) 0.553(3) 0.1343(18) 0.125(12) Uani 0.57(3) 1 d D U P A 1
H7A H 0.198384 0.511452 0.133309 0.150 Uiso 0.57(3) 1 calc R U P A 1
H7B H 0.199980 0.585204 0.114163 0.150 Uiso 0.57(3) 1 calc R U P A 1
C8 C 0.081(3) 0.552(3) 0.086(2) 0.134(14) Uani 0.57(3) 1 d D U P A 1
H8A H 0.068979 0.541211 0.033762 0.201 Uiso 0.57(3) 1 calc R U P A 1
H8B H 0.056465 0.520296 0.106567 0.201 Uiso 0.57(3) 1 calc R U P A 1
H8C H 0.058053 0.593692 0.087513 0.201 Uiso 0.57(3) 1 calc R U P A 1
C6B C 0.111(2) 0.537(3) 0.201(2) 0.119(12) Uani 0.43(3) 1 d D U P A 2
H6C H 0.106448 0.581993 0.213694 0.143 Uiso 0.43(3) 1 calc R U P A 2
H6D H 0.064949 0.513569 0.202128 0.143 Uiso 0.43(3) 1 calc R U P A 2
C7B C 0.109(4) 0.533(3) 0.1214(17) 0.124(12) Uani 0.43(3) 1 d D U P A 2
H7C H 0.074960 0.567704 0.089044 0.149 Uiso 0.43(3) 1 calc R U P A 2
H7D H 0.164638 0.537588 0.124531 0.149 Uiso 0.43(3) 1 calc R U P A 2
C8B C 0.073(5) 0.468(3) 0.088(3) 0.135(15) Uani 0.43(3) 1 d D U P A 2
H8D H 0.070529 0.464033 0.037115 0.202 Uiso 0.43(3) 1 calc R U P A 2
H8E H 0.107144 0.434424 0.120202 0.202 Uiso 0.43(3) 1 calc R U P A 2
H8F H 0.017854 0.464410 0.084868 0.202 Uiso 0.43(3) 1 calc R U P A 2
C9 C 0.390(2) 0.3024(11) 0.4904(18) 0.104(7) Uani 1 1 d D U . . .
H9A H 0.446308 0.300116 0.530522 0.125 Uiso 1 1 calc R U . . .
H9B H 0.355026 0.317207 0.514329 0.125 Uiso 1 1 calc R U . . .
C10 C 0.363(2) 0.2352(13) 0.4610(15) 0.133(9) Uani 1 1 d D U . . .
H10A H 0.386457 0.223157 0.425269 0.160 Uiso 1 1 calc R U . . .
H10B H 0.303399 0.233047 0.434045 0.160 Uiso 1 1 calc R U . . .
C11 C 0.395(2) 0.1890(13) 0.5301(19) 0.138(8) Uani 1 1 d D U . . .
H11A H 0.384043 0.144560 0.512691 0.166 Uiso 1 1 calc R U . . .
H11B H 0.453978 0.194310 0.560441 0.166 Uiso 1 1 calc R U . . .
C12 C 0.348(3) 0.206(2) 0.578(2) 0.163(10) Uani 1 1 d D U . . .
H12A H 0.366212 0.177664 0.621835 0.244 Uiso 1 1 calc R U . . .
H12B H 0.359463 0.249629 0.594671 0.244 Uiso 1 1 calc R U . . .
H12C H 0.289866 0.200119 0.547152 0.244 Uiso 1 1 calc R U . . .
C17 C 0.1720(12) 0.7074(9) 0.5151(13) 0.062(6) Uani 1 1 d D . . . .
H17A H 0.178599 0.713567 0.567516 0.074 Uiso 1 1 calc R U . . .
H17B H 0.204933 0.740289 0.505225 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0826(13) 0.7195(11) 0.4620(16) 0.094(9) Uani 1 1 d D . . . .
H18A H 0.049359 0.682532 0.462372 0.112 Uiso 1 1 calc R U . . .
H18B H 0.076715 0.725533 0.409829 0.112 Uiso 1 1 calc R U . . .
C19 C 0.0522(17) 0.7794(15) 0.488(2) 0.143(14) Uani 1 1 d D U . . .
H19A H 0.064508 0.775839 0.542265 0.171 Uiso 1 1 calc R U . . .
H19B H 0.080026 0.817362 0.481083 0.171 Uiso 1 1 calc R U . . .
C20 C -0.0407(17) 0.785(2) 0.440(3) 0.25(3) Uani 1 1 d D U . . .
H20A H -0.060743 0.822991 0.456283 0.371 Uiso 1 1 calc R U . . .
H20B H -0.052365 0.789114 0.386937 0.371 Uiso 1 1 calc R U . . .
H20C H -0.067830 0.747732 0.447911 0.371 Uiso 1 1 calc R U . . .
C21 C 0.2353(14) 0.4463(11) 0.6378(10) 0.061(6) Uani 1 1 d . . . . .
H21A H 0.275853 0.480314 0.660988 0.073 Uiso 1 1 calc R U . . .
H21B H 0.192692 0.451701 0.656059 0.073 Uiso 1 1 calc R U . . .
C22 C 0.277(2) 0.3840(15) 0.6669(18) 0.120(13) Uani 1 1 d . . . . .
H22A H 0.314277 0.375651 0.643164 0.144 Uiso 1 1 calc R U . . .
H22B H 0.234998 0.350345 0.649842 0.144 Uiso 1 1 calc R U . . .
C23 C 0.325(3) 0.3785(19) 0.752(2) 0.145(16) Uani 1 1 d . . . . .
H23A H 0.290445 0.392751 0.776744 0.174 Uiso 1 1 calc R U . . .
H23B H 0.372904 0.406436 0.768573 0.174 Uiso 1 1 calc R U . . .
C24 C 0.352(3) 0.310(2) 0.775(3) 0.20(3) Uani 1 1 d . . . . .
H24A H 0.382993 0.308467 0.830425 0.302 Uiso 1 1 calc R U . . .
H24B H 0.304666 0.282846 0.759632 0.302 Uiso 1 1 calc R U . . .
H24C H 0.387040 0.296517 0.751469 0.302 Uiso 1 1 calc R U . . .
C25 C 0.5582(17) 0.2317(12) 0.3216(14) 0.068(7) Uani 1 1 d . . . . .
C26 C 0.594(2) 0.1713(13) 0.3000(17) 0.101(11) Uani 1 1 d . . . . .
C27 C 0.5376(16) 0.1177(13) 0.2833(18) 0.104(11) Uani 1 1 d . . . . .
H27A H 0.523274 0.112028 0.326272 0.125 Uiso 1 1 calc DR U . . .
H27B H 0.487065 0.128455 0.238405 0.125 Uiso 1 1 calc R U . . .
C28 C 0.613(2) 0.1883(16) 0.232(2) 0.130(15) Uani 1 1 d . . . . .
H28A H 0.562560 0.197711 0.187501 0.195 Uiso 1 1 calc R U . . .
H28B H 0.648921 0.225448 0.244426 0.195 Uiso 1 1 calc R U . . .
H28C H 0.640534 0.152543 0.220527 0.195 Uiso 1 1 calc R U . . .
C29 C 0.677(3) 0.1579(18) 0.364(2) 0.144(14) Uani 1 1 d . U . . .
H29A H 0.700764 0.119960 0.352464 0.173 Uiso 1 1 calc R U . . .
H29B H 0.713449 0.194097 0.370784 0.173 Uiso 1 1 calc R U . . .
C30 C 0.2835(13) 0.3380(10) 0.2342(15) 0.057(6) Uani 1 1 d . . . . .
C31 C 0.2222(15) 0.2912(11) 0.1752(16) 0.070(7) Uani 1 1 d . . . . .
C32 C 0.1415(17) 0.2977(13) 0.1799(19) 0.097(10) Uani 1 1 d . . . . .
H32A H 0.148463 0.286721 0.230863 0.145 Uiso 1 1 calc R U . . .
H32B H 0.122258 0.341401 0.168517 0.145 Uiso 1 1 calc R U . . .
H32C H 0.101620 0.269196 0.143268 0.145 Uiso 1 1 calc R U . . .
C33 C 0.2181(17) 0.3075(11) 0.0965(13) 0.075(7) Uani 1 1 d . . . . .
H33A H 0.200595 0.351976 0.083636 0.090 Uiso 1 1 calc R U . . .
H33B H 0.272589 0.302718 0.097311 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2547(14) 0.2216(10) 0.1998(14) 0.063(6) Uani 1 1 d . . . . .
H34A H 0.264762 0.215085 0.253086 0.076 Uiso 1 1 calc R U . . .
H34B H 0.212464 0.191108 0.168503 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0161(15) 0.3932(9) 0.4292(14) 0.057(6) Uani 1 1 d . . . . .
C36 C 0.0797(13) 0.4238(10) 0.3419(13) 0.056(5) Uani 1 1 d . . . . .
H36A H 0.110408 0.407548 0.314292 0.067 Uiso 1 1 calc R U . . .
H36B H 0.027827 0.441400 0.304080 0.067 Uiso 1 1 calc R U . . .
C37 C 0.1407(15) 0.3333(10) 0.4368(16) 0.074(8) Uani 1 1 d . . . . .
H37A H 0.127697 0.304573 0.470037 0.089 Uiso 1 1 calc R U . . .
H37B H 0.158649 0.306574 0.405289 0.089 Uiso 1 1 calc R U . . .
C38 C 0.0604(16) 0.3674(10) 0.3833(15) 0.064(6) Uani 1 1 d . . . . .
C39 C 0.0058(16) 0.3192(12) 0.3234(14) 0.077(8) Uani 1 1 d . . . . .
H39A H 0.034716 0.303234 0.294697 0.115 Uiso 1 1 calc R U . . .
H39B H -0.007266 0.283929 0.348696 0.115 Uiso 1 1 calc R U . . .
H39C H -0.044512 0.340065 0.289010 0.115 Uiso 1 1 calc R U . . .
C13 C 0.5137(19) 0.3940(13) 0.2413(12) 0.107(8) Uani 1 1 d D U . . .
H13A H 0.519823 0.355910 0.214878 0.129 Uiso 0.55(4) 1 calc R U P B 1
H13B H 0.455165 0.398203 0.228759 0.129 Uiso 0.55(4) 1 calc R U P B 1
H13C H 0.489777 0.353691 0.215990 0.129 Uiso 0.45(4) 1 calc R U P B 2
H13D H 0.468127 0.423228 0.232889 0.129 Uiso 0.45(4) 1 calc R U P B 2
C14 C 0.538(2) 0.4511(17) 0.207(2) 0.134(12) Uani 0.55(4) 1 d D U P B 1
H14A H 0.591284 0.443666 0.206938 0.161 Uiso 0.55(4) 1 calc R U P B 1
H14B H 0.541788 0.489337 0.237912 0.161 Uiso 0.55(4) 1 calc DR U P B 1
C15 C 0.471(3) 0.461(2) 0.125(2) 0.132(11) Uani 0.55(4) 1 d D U P B 1
H15A H 0.465746 0.421988 0.094816 0.159 Uiso 0.55(4) 1 calc R U P B 1
H15B H 0.418103 0.470024 0.125437 0.159 Uiso 0.55(4) 1 calc R U P B 1
C16 C 0.500(3) 0.517(3) 0.092(3) 0.155(15) Uani 0.55(4) 1 d D U P B 1
H16A H 0.460371 0.525325 0.040266 0.232 Uiso 0.55(4) 1 calc R U P B 1
H16B H 0.505588 0.555007 0.123006 0.232 Uiso 0.55(4) 1 calc DR U P B 1
H16C H 0.552971 0.507232 0.092552 0.232 Uiso 0.55(4) 1 calc R U P B 1
C14B C 0.564(3) 0.422(4) 0.202(2) 0.125(10) Uani 0.45(4) 1 d D U P B 2
H14C H 0.594643 0.459425 0.230048 0.150 Uiso 0.45(4) 1 calc R U P B 2
H14D H 0.602973 0.390358 0.200236 0.150 Uiso 0.45(4) 1 calc R U P B 2
C15B C 0.506(3) 0.442(4) 0.120(2) 0.127(12) Uani 0.45(4) 1 d D U P B 2
H15C H 0.467374 0.474707 0.121534 0.153 Uiso 0.45(4) 1 calc R U P B 2
H15D H 0.473708 0.404924 0.092055 0.153 Uiso 0.45(4) 1 calc R U P B 2
C16B C 0.559(5) 0.468(4) 0.082(3) 0.155(18) Uani 0.45(4) 1 d D U P B 2
H16D H 0.523824 0.481066 0.030483 0.233 Uiso 0.45(4) 1 calc R U P B 2
H16E H 0.590084 0.504594 0.110874 0.233 Uiso 0.45(4) 1 calc R U P B 2
H16F H 0.596390 0.435120 0.081526 0.233 Uiso 0.45(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O9 2.031(10) 3_666 ?
Sn1 O9 2.085(11) . ?
Sn1 O10 2.126(12) . ?
Sn1 C1 2.134(15) . ?
Sn1 O20 2.159(10) . ?
Sn1 O8 2.163(11) . ?
Sn1 Sn1 3.248(3) 3_666 ?
Sn2 O20 2.093(11) . ?
Sn2 O19 2.099(11) . ?
Sn2 C5 2.110(18) . ?
Sn2 O3 2.129(12) . ?
Sn2 O1 2.130(11) . ?
Sn2 O4 2.187(12) . ?
Sn3 O10 2.087(12) . ?
Sn3 O7 2.087(11) . ?
Sn3 O19 2.091(10) . ?
Sn3 O9 2.102(10) . ?
Sn3 O15 2.150(13) . ?
Sn3 C9 2.16(3) . ?
Sn4 O7 2.072(11) . ?
Sn4 O8 2.105(11) . ?
Sn4 C13 2.12(2) . ?
Sn4 O6 2.128(12) . ?
Sn4 O5 2.153(13) 3_666 ?
Sn4 O11 2.163(14) . ?
Sn5 O2 2.100(12) . ?
Sn5 O6 2.114(14) 3_666 ?
Sn5 O3 2.131(12) . ?
Sn5 O5 2.134(12) . ?
Sn5 O1 2.139(12) . ?
Sn5 C17 2.146(16) . ?
Sn6 O1 2.073(11) . ?
Sn6 O22 2.081(12) . ?
Sn6 C21 2.108(16) . ?
Sn6 O21 2.115(12) . ?
Sn6 O2 2.147(12) . ?
Sn6 O4 2.204(12) . ?
O4 C36 1.43(2) . ?
O11 C25 1.26(3) . ?
O12 C25 1.25(3) . ?
O13 C27 1.45(3) . ?
O14 C29 1.39(4) . ?
O15 C30 1.28(3) . ?
O16 C30 1.24(2) . ?
O17 C33 1.43(3) . ?
O18 C34 1.45(2) . ?
O21 C35 1.32(3) . ?
O22 C37 1.41(3) . ?
O23 C35 1.22(2) . ?
C1 C2 1.479(17) . ?
C2 C3 1.505(17) . ?
C3 C4 1.510(18) . ?
C5 C6 1.497(19) . ?
C5 C6B 1.476(18) . ?
C6 C7 1.52(2) . ?
C7 C8 1.53(2) . ?
C6B C7B 1.52(2) . ?
C7B C8B 1.52(2) . ?
C9 C10 1.502(18) . ?
C10 C11 1.537(18) . ?
C11 C12 1.512(19) . ?
C17 C18 1.501(17) . ?
C18 C19 1.522(18) . ?
C19 C20 1.517(19) . ?
C21 C22 1.48(3) . ?
C22 C23 1.49(4) . ?
C23 C24 1.50(5) . ?
C25 C26 1.54(3) . ?
C26 C29 1.49(4) . ?
C26 C27 1.44(4) . ?
C26 C28 1.53(4) . ?
C30 C31 1.54(3) . ?
C31 C32 1.49(3) . ?
C31 C33 1.52(3) . ?
C31 C34 1.55(3) . ?
C35 C38 1.51(3) . ?
C36 C38 1.53(3) . ?
C37 C38 1.53(3) . ?
C38 C39 1.52(3) . ?
C13 C14 1.50(2) . ?
C13 C14B 1.51(2) . ?
C14 C15 1.53(2) . ?
C15 C16 1.53(2) . ?
C14B C15B 1.51(2) . ?
C15B C16B 1.53(2) . ?

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
_geom_angle_publ_flag
O9 Sn1 O9 75.8(5) 3_666 . ?
O9 Sn1 O10 151.5(4) 3_666 . ?
O9 Sn1 O10 76.0(4) . . ?
O9 Sn1 C1 104.2(6) 3_666 . ?
O9 Sn1 C1 179.0(7) . . ?
O10 Sn1 C1 104.1(6) . . ?
O9 Sn1 O20 92.4(5) 3_666 . ?
O9 Sn1 O20 88.4(4) . . ?
O10 Sn1 O20 83.3(5) . . ?
C1 Sn1 O20 92.6(6) . . ?
O9 Sn1 O8 94.9(5) 3_666 . ?
O9 Sn1 O8 86.2(5) . . ?
O10 Sn1 O8 86.8(5) . . ?
C1 Sn1 O8 92.8(7) . . ?
O20 Sn1 O8 169.6(4) . . ?
O9 Sn1 Sn1 38.5(3) 3_666 3_666 ?
O9 Sn1 Sn1 37.3(3) . 3_666 ?
O10 Sn1 Sn1 113.2(3) . 3_666 ?
C1 Sn1 Sn1 142.7(5) . 3_666 ?
O20 Sn1 Sn1 90.5(3) . 3_666 ?
O8 Sn1 Sn1 90.6(4) . 3_666 ?
O20 Sn2 O19 94.6(4) . . ?
O20 Sn2 C5 100.2(7) . . ?
O19 Sn2 C5 97.1(7) . . ?
O20 Sn2 O3 91.4(5) . . ?
O19 Sn2 O3 162.4(5) . . ?
C5 Sn2 O3 98.1(7) . . ?
O20 Sn2 O1 85.5(4) . . ?
O19 Sn2 O1 86.6(5) . . ?
C5 Sn2 O1 172.8(7) . . ?
O3 Sn2 O1 77.4(5) . . ?
O20 Sn2 O4 160.1(4) . . ?
O19 Sn2 O4 84.6(4) . . ?
C5 Sn2 O4 99.7(7) . . ?
O3 Sn2 O4 84.2(5) . . ?
O1 Sn2 O4 74.5(4) . . ?
O10 Sn3 O7 84.8(5) . . ?
O10 Sn3 O19 85.0(5) . . ?
O7 Sn3 O19 167.5(5) . . ?
O10 Sn3 O9 76.4(4) . . ?
O7 Sn3 O9 90.8(5) . . ?
O19 Sn3 O9 93.9(5) . . ?
O10 Sn3 O15 85.7(5) . . ?
O7 Sn3 O15 84.3(5) . . ?
O19 Sn3 O15 87.7(5) . . ?
O9 Sn3 O15 161.8(5) . . ?
O10 Sn3 C9 176.9(8) . . ?
O7 Sn3 C9 96.4(9) . . ?
O19 Sn3 C9 94.2(9) . . ?
O9 Sn3 C9 100.6(8) . . ?
O15 Sn3 C9 97.3(9) . . ?
O7 Sn4 O8 93.7(5) . . ?
O7 Sn4 C13 104.1(9) . . ?
O8 Sn4 C13 98.8(8) . . ?
O7 Sn4 O6 158.3(5) . . ?
O8 Sn4 O6 89.0(5) . . ?
C13 Sn4 O6 96.7(9) . . ?
O7 Sn4 O5 83.6(5) . 3_666 ?
O8 Sn4 O5 83.7(5) . 3_666 ?
C13 Sn4 O5 171.7(8) . 3_666 ?
O6 Sn4 O5 75.3(5) . 3_666 ?
O7 Sn4 O11 85.9(5) . . ?
O8 Sn4 O11 164.6(6) . . ?
C13 Sn4 O11 96.3(8) . . ?
O6 Sn4 O11 85.8(5) . . ?
O5 Sn4 O11 80.9(5) 3_666 . ?
O2 Sn5 O6 93.0(5) . 3_666 ?
O2 Sn5 O3 94.5(5) . . ?
O6 Sn5 O3 155.7(5) 3_666 . ?
O2 Sn5 O5 158.5(5) . . ?
O6 Sn5 O5 76.1(5) 3_666 . ?
O3 Sn5 O5 89.0(5) . . ?
O2 Sn5 O1 76.2(4) . . ?
O6 Sn5 O1 82.3(5) 3_666 . ?
O3 Sn5 O1 77.1(5) . . ?
O5 Sn5 O1 83.9(4) . . ?
O2 Sn5 C17 99.0(7) . . ?
O6 Sn5 C17 100.2(7) 3_666 . ?
O3 Sn5 C17 101.4(7) . . ?
O5 Sn5 C17 101.2(7) . . ?
O1 Sn5 C17 174.7(7) . . ?
O1 Sn6 O22 100.5(5) . . ?
O1 Sn6 C21 103.5(7) . . ?
O22 Sn6 C21 98.8(8) . . ?
O1 Sn6 O21 155.3(5) . . ?
O22 Sn6 O21 88.2(5) . . ?
C21 Sn6 O21 97.9(8) . . ?
O1 Sn6 O2 76.6(5) . . ?
O22 Sn6 O2 161.7(6) . . ?
C21 Sn6 O2 99.5(7) . . ?
O21 Sn6 O2 87.8(5) . . ?
O1 Sn6 O4 75.3(5) . . ?
O22 Sn6 O4 80.0(6) . . ?
C21 Sn6 O4 178.0(7) . . ?
O21 Sn6 O4 83.6(5) . . ?
O2 Sn6 O4 81.8(5) . . ?
Sn6 O1 Sn2 106.3(5) . . ?
Sn6 O1 Sn5 103.8(5) . . ?
Sn2 O1 Sn5 102.3(5) . . ?
Sn5 O2 Sn6 102.6(5) . . ?
Sn2 O3 Sn5 102.7(5) . . ?
C36 O4 Sn2 119.2(10) . . ?
C36 O4 Sn6 119.6(11) . . ?
Sn2 O4 Sn6 99.9(5) . . ?
Sn5 O5 Sn4 103.5(5) . 3_666 ?
Sn5 O6 Sn4 105.1(5) 3_666 . ?
Sn4 O7 Sn3 135.4(7) . . ?
Sn4 O8 Sn1 132.0(6) . . ?
Sn1 O9 Sn1 104.2(5) 3_666 . ?
Sn1 O9 Sn3 151.3(6) 3_666 . ?
Sn1 O9 Sn3 104.2(5) . . ?
Sn3 O10 Sn1 103.4(5) . . ?
C25 O11 Sn4 125.1(14) . . ?
C30 O15 Sn3 131.2(13) . . ?
Sn3 O19 Sn2 132.5(6) . . ?
Sn2 O20 Sn1 134.1(5) . . ?
C35 O21 Sn6 121.5(11) . . ?
C37 O22 Sn6 116.6(12) . . ?
C2 C1 Sn1 119.1(13) . . ?
C1 C2 C3 111.9(16) . . ?
C2 C3 C4 109.3(16) . . ?
C6 C5 Sn2 119.3(18) . . ?
C6B C5 Sn2 127(2) . . ?
C5 C6 C7 109.2(19) . . ?
C6 C7 C8 106.9(18) . . ?
C5 C6B C7B 110.3(19) . . ?
C8B C7B C6B 107.5(19) . . ?
C10 C9 Sn3 117.7(19) . . ?
C9 C10 C11 108.3(16) . . ?
C12 C11 C10 106.8(17) . . ?
C18 C17 Sn5 118.0(14) . . ?
C17 C18 C19 109.7(16) . . ?
C20 C19 C18 108.6(18) . . ?
C22 C21 Sn6 117.5(17) . . ?
C21 C22 C23 116(3) . . ?
C22 C23 C24 111(4) . . ?
O12 C25 O11 125(2) . . ?
O12 C25 C26 120(3) . . ?
O11 C25 C26 115(2) . . ?
C29 C26 C27 113(3) . . ?
C29 C26 C28 105(3) . . ?
C27 C26 C28 112(2) . . ?
C29 C26 C25 108(2) . . ?
C27 C26 C25 111(3) . . ?
C28 C26 C25 108(2) . . ?
O13 C27 C26 115(2) . . ?
O14 C29 C26 110(4) . . ?
O16 C30 O15 123(2) . . ?
O16 C30 C31 119(2) . . ?
O15 C30 C31 117.3(19) . . ?
C32 C31 C33 114(2) . . ?
C32 C31 C30 107(2) . . ?
C33 C31 C30 108.1(19) . . ?
C32 C31 C34 108(2) . . ?
C33 C31 C34 111(2) . . ?
C30 C31 C34 108(2) . . ?
O17 C33 C31 110(2) . . ?
O18 C34 C31 112.2(16) . . ?
O23 C35 O21 118.8(16) . . ?
O23 C35 C38 124(2) . . ?
O21 C35 C38 117.6(19) . . ?
O4 C36 C38 114.3(18) . . ?
O22 C37 C38 117.9(17) . . ?
C35 C38 C39 110.4(19) . . ?
C35 C38 C37 110(2) . . ?
C39 C38 C37 108.6(17) . . ?
C35 C38 C36 108.7(16) . . ?
C39 C38 C36 109(2) . . ?
C37 C38 C36 110.3(19) . . ?
C14 C13 Sn4 120(2) . . ?
C14B C13 Sn4 118(2) . . ?
C13 C14 C15 108.1(19) . . ?
C16 C15 C14 106.1(19) . . ?
C15B C14B C13 109(2) . . ?
C14B C15B C16B 107.3(19) . . ?

_refine_diff_density_max         3.068
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.259



# start Validation Reply Form
_vrf_PLAT342_x_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0425 Ang.  
RESPONSE: Because of the low diffraction intensity at high angles, the bond
precision on C-C bonds is low.
;
_vrf_PLAT420_x_sq                
;
PROBLEM: D-H Without Acceptor       O13      --H13E     .     Please Check 
RESPONSE: It is owing to the solvent moleculars are not identified in the 
refinement.  
;
_vrf_PLAT430_x_sq                
;
PROBLEM: Short Inter D...A Contact  O2       ..O23      .       2.62 Ang.  
RESPONSE: It may be due to that the hydrogen atoms of hydroxy groups in the 
cluster are not added.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 1563680'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H92 O20 P4 Sn6'
_chemical_formula_weight         1897.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.5875(5)
_cell_length_b                   12.3043(2)
_cell_length_c                   22.3663(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.407(2)
_cell_angle_gamma                90
_cell_volume                     7238.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.76(10)
_cell_measurement_reflns_used    13180
_cell_measurement_theta_min      3.9230
_cell_measurement_theta_max      74.3820

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    17.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.26748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296.76(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24697
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.966
_diffrn_reflns_theta_max         74.514
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7284
_reflns_number_gt                6661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+18.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000088(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7284
_refine_ls_number_parameters     395
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.44290(2) 0.35519(2) 0.57225(2) 0.03108(10) Uani 1 1 d . . . . .
Sn2 Sn 0.55824(2) 0.29958(2) 0.53765(2) 0.03090(10) Uani 1 1 d . . . . .
Sn3 Sn 0.45530(2) 0.23892(2) 0.44069(2) 0.03254(10) Uani 1 1 d . . . . .
O1 O 0.51495(13) 0.2879(3) 0.61134(14) 0.0365(6) Uani 1 1 d . . . . .
O2 O 0.52083(13) 0.1612(2) 0.48869(15) 0.0385(7) Uani 1 1 d . . . . .
O3 O 0.41995(13) 0.2105(3) 0.51909(16) 0.0400(7) Uani 1 1 d . . . . .
O4 O 0.48668(11) 0.3542(2) 0.50414(13) 0.0294(6) Uani 1 1 d . . . . .
O5 O 0.38636(12) 0.4332(3) 0.51318(13) 0.0353(6) Uani 1 1 d . . . . .
O6 O 0.39809(12) 0.3519(2) 0.41208(14) 0.0361(6) Uani 1 1 d . . . . .
O7 O 0.41574(11) 0.5492(2) 0.42991(13) 0.0347(6) Uani 1 1 d . . . . .
O8 O 0.58073(12) 0.3399(2) 0.45536(13) 0.0339(6) Uani 1 1 d . . . . .
O9 O 0.50133(12) 0.3027(2) 0.38167(14) 0.0356(6) Uani 1 1 d . . . . .
O10 O 0.53112(12) 0.4940(2) 0.39596(14) 0.0354(6) Uani 1 1 d . . . . .
C1 C 0.4024(2) 0.3160(5) 0.6450(2) 0.0500(12) Uani 1 1 d D . . . .
H1A H 0.403004 0.237647 0.649933 0.060 Uiso 1 1 calc R U . . .
H1B H 0.420779 0.346981 0.681740 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3477(3) 0.3534(7) 0.6392(3) 0.077(2) Uani 1 1 d D . . . .
H2A H 0.346227 0.430600 0.630329 0.092 Uiso 1 1 calc R U . . .
H2B H 0.328008 0.315972 0.605463 0.092 Uiso 1 1 calc R U . . .
C3 C 0.3239(4) 0.3335(14) 0.6945(6) 0.159(6) Uani 1 1 d D U . . .
H3A H 0.340689 0.271722 0.715831 0.191 Uiso 0.55(2) 1 calc R U P A 1
H3B H 0.330134 0.396253 0.720813 0.191 Uiso 0.55(2) 1 calc R U P A 1
H3C H 0.346469 0.362683 0.728790 0.191 Uiso 0.45(2) 1 calc R U P A 2
H3D H 0.292580 0.374833 0.690899 0.191 Uiso 0.45(2) 1 calc R U P A 2
C4 C 0.2682(6) 0.312(2) 0.6835(11) 0.145(9) Uani 0.55(2) 1 d D U P A 1
H4A H 0.260737 0.249056 0.705833 0.217 Uiso 0.55(2) 1 calc R U P A 1
H4B H 0.257610 0.299903 0.641128 0.217 Uiso 0.55(2) 1 calc R U P A 1
H4C H 0.250424 0.373764 0.696361 0.217 Uiso 0.55(2) 1 calc R U P A 1
C4B C 0.3126(17) 0.224(2) 0.7081(17) 0.193(12) Uani 0.45(2) 1 d D U P A 2
H4D H 0.297560 0.222318 0.744533 0.289 Uiso 0.45(2) 1 calc R U P A 2
H4E H 0.289266 0.194472 0.675394 0.289 Uiso 0.45(2) 1 calc R U P A 2
H4F H 0.343368 0.182274 0.713433 0.289 Uiso 0.45(2) 1 calc R U P A 2
C5 C 0.6239(2) 0.2137(5) 0.5796(3) 0.0511(12) Uani 1 1 d . . . . .
H5A H 0.635441 0.246339 0.618699 0.061 Uiso 1 1 calc R U . . .
H5B H 0.614340 0.139177 0.586582 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6678(2) 0.2129(6) 0.5432(4) 0.0683(17) Uani 1 1 d . . . . .
H6A H 0.671804 0.285511 0.527709 0.082 Uiso 1 1 calc R U . . .
H6B H 0.659144 0.165005 0.508749 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7188(3) 0.1762(8) 0.5785(5) 0.101(3) Uani 1 1 d . . . . .
H7B H 0.744192 0.178651 0.551485 0.121 Uiso 1 1 calc R U . . .
H7C H 0.728842 0.228291 0.610584 0.121 Uiso 1 1 calc R U . . .
C8 C 0.7196(5) 0.0682(11) 0.6051(7) 0.141(5) Uani 1 1 d . . . . .
H8A H 0.754116 0.044565 0.615721 0.212 Uiso 1 1 calc R U . . .
H8B H 0.701684 0.018468 0.576526 0.212 Uiso 1 1 calc R U . . .
H8C H 0.703362 0.070437 0.640782 0.212 Uiso 1 1 calc R U . . .
C9 C 0.4211(2) 0.1101(4) 0.3846(3) 0.0537(13) Uani 1 1 d . . . . .
H9A H 0.427265 0.042459 0.406669 0.064 Uiso 1 1 calc R U . . .
H9B H 0.384609 0.121802 0.377843 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4387(3) 0.0962(5) 0.3235(3) 0.0617(15) Uani 1 1 d . . . . .
H10B H 0.473322 0.069180 0.329641 0.074 Uiso 1 1 calc R U . . .
H10C H 0.438791 0.166667 0.304118 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4056(4) 0.0187(7) 0.2816(4) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.404888 -0.051342 0.301334 0.099 Uiso 1 1 calc R U . . .
H11B H 0.371105 0.046542 0.274739 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4237(4) 0.0033(9) 0.2218(4) 0.107(3) Uani 1 1 d . . . . .
H12A H 0.401847 -0.047111 0.197815 0.161 Uiso 1 1 calc R U . . .
H12B H 0.457822 -0.024616 0.228202 0.161 Uiso 1 1 calc R U . . .
H12C H 0.423198 0.071842 0.201230 0.161 Uiso 1 1 calc R U . . .
C13 C 0.5363(3) 0.3028(7) 0.6728(3) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.511036 0.287477 0.698230 0.109 Uiso 1 1 calc R U . . .
H13B H 0.547639 0.376564 0.678937 0.109 Uiso 1 1 calc R U . . .
H13C H 0.564603 0.254435 0.682755 0.109 Uiso 1 1 calc R U . . .
C14 C 0.5472(2) 0.0817(4) 0.4609(3) 0.0559(13) Uani 1 1 d . . . . .
H14A H 0.577570 0.061819 0.487386 0.084 Uiso 1 1 calc R U . . .
H14B H 0.556209 0.109963 0.423839 0.084 Uiso 1 1 calc R U . . .
H14C H 0.526047 0.018777 0.452335 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3704(2) 0.1641(5) 0.5160(3) 0.0604(15) Uani 1 1 d . . . . .
H15A H 0.361593 0.158233 0.556014 0.091 Uiso 1 1 calc R U . . .
H15B H 0.346088 0.209729 0.491856 0.091 Uiso 1 1 calc R U . . .
H15C H 0.370116 0.093190 0.498065 0.091 Uiso 1 1 calc R U . . .
C16 C 0.31891(17) 0.4826(4) 0.4181(2) 0.0404(9) Uani 1 1 d . . . . .
C17 C 0.2818(2) 0.4751(6) 0.4551(3) 0.0680(17) Uani 1 1 d . . . . .
H17A H 0.290694 0.454654 0.495308 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2309(3) 0.4981(8) 0.4327(5) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.206197 0.494490 0.458102 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2176(3) 0.5259(8) 0.3730(5) 0.093(3) Uani 1 1 d . . . . .
H19A H 0.183777 0.539455 0.357603 0.112 Uiso 1 1 calc R U . . .
C20 C 0.2538(3) 0.5336(7) 0.3365(4) 0.084(2) Uani 1 1 d . . . . .
H20A H 0.244791 0.553541 0.296288 0.101 Uiso 1 1 calc R U . . .
C21 C 0.3039(2) 0.5121(6) 0.3584(3) 0.0604(14) Uani 1 1 d . . . . .
H21A H 0.328197 0.517561 0.332617 0.072 Uiso 1 1 calc R U . . .
C22 C 0.58607(17) 0.3583(4) 0.33830(19) 0.0351(9) Uani 1 1 d . . . . .
C23 C 0.6320(2) 0.3036(5) 0.3475(3) 0.0595(15) Uani 1 1 d . . . . .
H23A H 0.643790 0.274401 0.385283 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6606(3) 0.2921(7) 0.3012(4) 0.078(2) Uani 1 1 d . . . . .
H24A H 0.691917 0.257176 0.308386 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6434(3) 0.3312(6) 0.2449(3) 0.0640(16) Uani 1 1 d . . . . .
H25A H 0.662331 0.320508 0.213529 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5979(3) 0.3867(6) 0.2344(2) 0.0608(15) Uani 1 1 d . . . . .
H26A H 0.586134 0.414650 0.196335 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5701(2) 0.4001(6) 0.2815(2) 0.0548(14) Uani 1 1 d . . . . .
H27A H 0.539632 0.438498 0.274665 0.066 Uiso 1 1 calc R U . . .
P1 P 0.38438(4) 0.45374(8) 0.44569(4) 0.0308(2) Uani 1 1 d . . . . .
P2 P 0.54783(4) 0.37586(8) 0.39707(4) 0.0299(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.048(3) . ?
Sn1 O10 2.069(3) 5_666 ?
Sn1 O5 2.084(3) . ?
Sn1 C1 2.133(5) . ?
Sn1 O1 2.152(3) . ?
Sn1 O3 2.178(3) . ?
Sn2 O4 2.053(3) . ?
Sn2 O8 2.077(3) . ?
Sn2 O7 2.078(3) 5_666 ?
Sn2 C5 2.138(5) . ?
Sn2 O1 2.148(3) . ?
Sn2 O2 2.184(3) . ?
Sn3 O9 2.080(3) . ?
Sn3 O6 2.090(3) . ?
Sn3 O4 2.092(3) . ?
Sn3 O2 2.134(3) . ?
Sn3 O3 2.136(3) . ?
Sn3 C9 2.141(5) . ?
O1 C13 1.420(6) . ?
O2 C14 1.402(6) . ?
O3 C15 1.429(6) . ?
O5 P1 1.524(3) . ?
O6 P1 1.533(3) . ?
O7 P1 1.512(3) . ?
O8 P2 1.526(3) . ?
O9 P2 1.528(3) . ?
O10 P2 1.519(3) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.488(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4B 1.419(17) . ?
C3 C4 1.489(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5 C6 1.517(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.534(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.455(15) . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.516(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(8) . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.498(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.380(8) . ?
C16 C21 1.385(8) . ?
C16 P1 1.795(5) . ?
C17 C18 1.403(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.352(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.379(7) . ?
C22 C23 1.384(7) . ?
C22 P2 1.789(4) . ?
C23 C24 1.378(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.363(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?

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
_geom_angle_publ_flag
O4 Sn1 O10 93.63(11) . 5_666 ?
O4 Sn1 O5 88.11(11) . . ?
O10 Sn1 O5 88.77(12) 5_666 . ?
O4 Sn1 C1 166.17(18) . . ?
O10 Sn1 C1 96.94(18) 5_666 . ?
O5 Sn1 C1 100.98(17) . . ?
O4 Sn1 O1 74.38(12) . . ?
O10 Sn1 O1 88.43(12) 5_666 . ?
O5 Sn1 O1 162.05(12) . . ?
C1 Sn1 O1 96.96(17) . . ?
O4 Sn1 O3 74.54(11) . . ?
O10 Sn1 O3 166.75(12) 5_666 . ?
O5 Sn1 O3 84.94(13) . . ?
C1 Sn1 O3 95.71(18) . . ?
O1 Sn1 O3 93.96(13) . . ?
O4 Sn2 O8 88.27(11) . . ?
O4 Sn2 O7 94.45(11) . 5_666 ?
O8 Sn2 O7 88.36(12) . 5_666 ?
O4 Sn2 C5 167.45(18) . . ?
O8 Sn2 C5 100.64(18) . . ?
O7 Sn2 C5 94.62(19) 5_666 . ?
O4 Sn2 O1 74.35(11) . . ?
O8 Sn2 O1 162.13(12) . . ?
O7 Sn2 O1 88.88(12) 5_666 . ?
C5 Sn2 O1 97.18(18) . . ?
O4 Sn2 O2 75.07(11) . . ?
O8 Sn2 O2 84.87(12) . . ?
O7 Sn2 O2 167.66(12) 5_666 . ?
C5 Sn2 O2 96.76(19) . . ?
O1 Sn2 O2 94.41(12) . . ?
O9 Sn3 O6 91.39(13) . . ?
O9 Sn3 O4 87.79(11) . . ?
O6 Sn3 O4 87.53(11) . . ?
O9 Sn3 O2 88.58(13) . . ?
O6 Sn3 O2 162.88(12) . . ?
O4 Sn3 O2 75.36(11) . . ?
O9 Sn3 O3 162.35(12) . . ?
O6 Sn3 O3 88.42(13) . . ?
O4 Sn3 O3 74.56(11) . . ?
O2 Sn3 O3 86.48(13) . . ?
O9 Sn3 C9 98.39(17) . . ?
O6 Sn3 C9 94.9(2) . . ?
O4 Sn3 C9 173.29(18) . . ?
O2 Sn3 C9 102.1(2) . . ?
O3 Sn3 C9 99.21(17) . . ?
C13 O1 Sn2 123.4(4) . . ?
C13 O1 Sn1 123.3(4) . . ?
Sn2 O1 Sn1 101.98(12) . . ?
C14 O2 Sn3 121.0(3) . . ?
C14 O2 Sn2 123.1(3) . . ?
Sn3 O2 Sn2 100.46(12) . . ?
C15 O3 Sn3 122.6(3) . . ?
C15 O3 Sn1 122.4(3) . . ?
Sn3 O3 Sn1 101.10(12) . . ?
Sn1 O4 Sn2 109.12(13) . . ?
Sn1 O4 Sn3 107.15(12) . . ?
Sn2 O4 Sn3 106.38(12) . . ?
P1 O5 Sn1 128.43(18) . . ?
P1 O6 Sn3 127.45(18) . . ?
P1 O7 Sn2 141.34(18) . 5_666 ?
P2 O8 Sn2 128.56(18) . . ?
P2 O9 Sn3 127.66(18) . . ?
P2 O10 Sn1 140.38(19) . 5_666 ?
C2 C1 Sn1 116.9(4) . . ?
C2 C1 H1A 108.1 . . ?
Sn1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Sn1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C1 113.5(7) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4B C3 C2 117.5(16) . . ?
C4 C3 C2 115.0(12) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4B C3 H3C 107.9 . . ?
C2 C3 H3C 107.9 . . ?
C4B C3 H3D 107.9 . . ?
C2 C3 H3D 107.9 . . ?
H3C C3 H3D 107.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4B H4D 109.5 . . ?
C3 C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3 C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C6 C5 Sn2 114.2(4) . . ?
C6 C5 H5A 108.7 . . ?
Sn2 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
Sn2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 114.6(7) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 115.9(9) . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C8 C7 H7C 108.3 . . ?
C6 C7 H7C 108.3 . . ?
H7B C7 H7C 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Sn3 116.8(4) . . ?
C10 C9 H9A 108.1 . . ?
Sn3 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Sn3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 113.5(6) . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10C 108.9 . . ?
C11 C10 H10C 108.9 . . ?
H10B C10 H10C 107.7 . . ?
C12 C11 C10 113.3(7) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
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 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.7(5) . . ?
C17 C16 P1 121.5(4) . . ?
C21 C16 P1 120.8(4) . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.6(7) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C16 121.4(6) . . ?
C20 C21 H21A 119.3 . . ?
C16 C21 H21A 119.3 . . ?
C27 C22 C23 117.7(5) . . ?
C27 C22 P2 120.0(4) . . ?
C23 C22 P2 122.3(4) . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C22 C27 C26 122.0(5) . . ?
C22 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
O7 P1 O5 114.83(17) . . ?
O7 P1 O6 110.00(18) . . ?
O5 P1 O6 111.96(18) . . ?
O7 P1 C16 107.8(2) . . ?
O5 P1 C16 105.3(2) . . ?
O6 P1 C16 106.3(2) . . ?
O10 P2 O8 114.93(17) . . ?
O10 P2 O9 109.61(18) . . ?
O8 P2 O9 111.44(18) . . ?
O10 P2 C22 107.43(19) . . ?
O8 P2 C22 106.05(19) . . ?
O9 P2 C22 106.95(19) . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.162

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1895008'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H304 N12 O94 Sn26'
_chemical_formula_weight         7058.13

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.080(3)
_cell_length_b                   16.408(3)
_cell_length_c                   26.664(5)
_cell_angle_alpha                99.647(2)
_cell_angle_beta                 94.408(3)
_cell_angle_gamma                105.134(2)
_cell_volume                     6641(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17394
_cell_measurement_theta_min      2.3889
_cell_measurement_theta_max      27.5437

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             3436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    2.473
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70960
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             30189
_reflns_number_gt                18192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30189
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     3083
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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 . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.125



# start Validation Reply Form
_vrf_PLAT220_x_sq                
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: It may be due to that the disordered oxygen atom is not dealed with.
;
_vrf_PLAT910_x_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: It may be related with the X-ray single crystal diffraction. In fact,
the crystal was collected in the theta angles from 2.389 degree to 27.488 
degree, which is in the normal range.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1563685'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H272 Cl4 N32 O74 Sn26'
_chemical_formula_weight         6503.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.154(13)
_cell_length_b                   18.360(16)
_cell_length_c                   23.56(2)
_cell_angle_alpha                73.021(8)
_cell_angle_beta                 89.189(10)
_cell_angle_gamma                68.918(11)
_cell_volume                     6204(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16509
_cell_measurement_theta_min      2.4035
_cell_measurement_theta_max      27.5126

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             3140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    2.677
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  UltraX-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69435
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             27189
_reflns_number_gt                15808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+29.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27189
_refine_ls_number_parameters     1352
_refine_ls_number_restraints     2246
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.32215(5) 0.49645(5) 0.16390(3) 0.0538(2) Uani 1 1 d . . . . .
Sn2 Sn 0.39898(5) 0.50839(5) 0.00729(3) 0.04749(19) Uani 1 1 d . . . . .
Sn3 Sn 0.53027(5) 0.48846(5) 0.14575(3) 0.0487(2) Uani 1 1 d . . . . .
Sn4 Sn 0.45673(6) 0.47387(6) 0.29784(3) 0.0643(2) Uani 1 1 d . . . . .
Sn5 Sn 0.67039(6) 0.45523(6) 0.28320(4) 0.0694(3) Uani 1 1 d . . . . .
Sn6 Sn 0.74400(5) 0.46090(5) 0.13425(3) 0.0574(2) Uani 1 1 d . . . . .
Sn7 Sn 0.70877(5) 0.29018(5) 0.12748(3) 0.0558(2) Uani 1 1 d . . . . .
Sn8 Sn 0.75930(6) 0.12237(6) 0.27765(4) 0.0786(3) Uani 1 1 d . . . . .
Sn9 Sn 0.44804(5) 0.31218(5) 0.14638(3) 0.0520(2) Uani 1 1 d . . . . .
Sn10 Sn 0.81947(6) 0.28273(6) 0.26941(4) 0.0739(3) Uani 1 1 d . . . . .
Sn11 Sn 0.39307(6) 0.31864(6) 0.29943(3) 0.0631(2) Uani 1 1 d . . . . .
Sn12 Sn 0.54445(6) 0.14048(6) 0.29406(4) 0.0717(3) Uani 1 1 d . . . . .
Sn13 Sn 0.62722(6) 0.26811(6) 0.35471(4) 0.0767(3) Uani 1 1 d D U . . .
Cl1 Cl 0.3567(4) 0.7348(3) 0.0515(2) 0.153(2) Uani 1 1 d . . . . .
Cl2 Cl 0.1168(2) 0.6000(3) 0.00327(17) 0.1166(16) Uani 1 1 d . . . . .
O1 O 0.5524(4) 0.4686(5) 0.2355(3) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.4668(5) 0.2596(4) 0.2395(3) 0.057(2) Uani 1 1 d . . . . .
O4 O 0.6158(4) 0.5569(5) 0.1356(3) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.5051(4) 0.5177(4) 0.0525(3) 0.0434(17) Uani 1 1 d . . . . .
O6 O 0.8257(5) 0.1654(6) 0.3319(4) 0.091(3) Uani 1 1 d . . . . .
O7 O 0.4035(4) 0.5756(4) 0.1515(3) 0.058(2) Uani 1 1 d . . . . .
O8 O 0.6470(5) 0.1106(5) 0.2337(3) 0.079(3) Uani 1 1 d . . . . .
O9 O 0.4770(5) 0.1970(5) 0.3573(3) 0.077(3) Uani 1 1 d . . . . .
O10 O 0.2982(4) 0.4958(4) -0.0399(3) 0.0545(19) Uani 1 1 d . . . . .
O11 O 0.3074(4) 0.5385(4) 0.0676(3) 0.0512(19) Uani 1 1 d . . . . .
O12 O 0.3514(4) 0.6347(4) -0.0366(3) 0.0553(19) Uani 1 1 d . . . . .
O14 O 0.4519(4) 0.4192(4) 0.1563(3) 0.0460(17) Uani 1 1 d . . . . .
O15 O 0.4343(4) 0.3826(4) 0.0520(3) 0.0502(18) Uani 1 1 d . . . . .
O16 O 0.3609(5) 0.4456(5) 0.2561(3) 0.060(2) Uani 1 1 d . . . . .
O17 O 0.6504(4) 0.4012(4) 0.1428(3) 0.0489(18) Uani 1 1 d . . . . .
O18 O 0.8152(4) 0.3424(5) 0.1228(3) 0.063(2) Uani 1 1 d . . . . .
O21 O 0.3109(4) 0.3844(4) 0.1595(3) 0.059(2) Uani 1 1 d . . . . .
O23 O 0.6426(5) 0.1842(5) 0.3127(3) 0.069(2) Uani 1 1 d . . . . .
O24 O 0.5807(5) 0.4449(5) 0.3513(3) 0.077(3) Uani 1 1 d . . . . .
O25 O 0.7023(5) 0.3273(5) 0.3097(3) 0.066(2) Uani 1 1 d . . . . .
O27 O 0.5900(5) 0.2628(4) 0.1449(3) 0.059(2) Uani 1 1 d . . . . .
O28 O 0.5030(5) 0.3448(5) 0.3218(3) 0.069(2) Uani 1 1 d . . . . .
O29 O 0.7676(5) 0.4124(5) 0.2272(3) 0.062(2) Uani 1 1 d . . . . .
O30 O 0.3529(6) 0.3440(7) 0.3845(4) 0.091(3) Uani 1 1 d . . . . .
O31 O 0.4010(6) 0.4488(6) 0.3863(4) 0.086(3) Uani 1 1 d . . . . .
O32 O 0.7691(6) 0.0206(6) 0.3592(4) 0.110(4) Uani 1 1 d . . . . .
O33 O 0.6224(6) 0.0337(6) 0.3734(4) 0.100(3) Uani 1 1 d . . . . .
O36 O 0.7541(5) 0.2361(5) 0.2199(3) 0.067(2) Uani 1 1 d . . . . .
O34 O 0.7746(7) 0.4186(7) 0.3597(4) 0.099(3) Uani 1 1 d . . . . .
O35 O 0.8787(6) 0.3037(7) 0.3490(4) 0.104(4) Uani 1 1 d . . . . .
C1 C 0.1891(7) 0.5832(7) 0.1663(5) 0.074(4) Uani 1 1 d D . . . .
H1A H 0.146310 0.569691 0.147146 0.088 Uiso 0.368(4) 1 calc R U P A 1
H1B H 0.177331 0.575539 0.207649 0.088 Uiso 0.368(4) 1 calc R U P A 1
H1C H 0.146852 0.571597 0.144968 0.088 Uiso 0.632(4) 1 calc R U P A 2
H1D H 0.175979 0.572774 0.207506 0.088 Uiso 0.632(4) 1 calc R U P A 2
C2 C 0.173(3) 0.6725(16) 0.137(6) 0.127(9) Uani 0.368(4) 1 d D U P A 1
H2A H 0.195513 0.679845 0.098325 0.153 Uiso 0.368(4) 1 calc R U P A 1
H2B H 0.204177 0.690848 0.161375 0.153 Uiso 0.368(4) 1 calc R U P A 1
C3 C 0.074(3) 0.7230(17) 0.130(3) 0.130(10) Uani 0.368(4) 1 d D U P A 1
H3A H 0.040681 0.698074 0.112907 0.156 Uiso 0.368(4) 1 calc R U P A 1
H3B H 0.053148 0.725725 0.168407 0.156 Uiso 0.368(4) 1 calc R U P A 1
C4 C 0.059(3) 0.8084(19) 0.089(2) 0.159(12) Uani 0.368(4) 1 d D U P A 1
H4A H -0.003866 0.841684 0.083578 0.239 Uiso 0.368(4) 1 calc R U P A 1
H4B H 0.091233 0.832605 0.106145 0.239 Uiso 0.368(4) 1 calc R U P A 1
H4C H 0.078816 0.805064 0.050867 0.239 Uiso 0.368(4) 1 calc R U P A 1
C2B C 0.173(2) 0.6724(10) 0.141(3) 0.122(7) Uani 0.632(4) 1 d D U P A 2
H2C H 0.173828 0.686547 0.098079 0.147 Uiso 0.632(4) 1 calc R U P A 2
H2D H 0.219683 0.683960 0.157341 0.147 Uiso 0.632(4) 1 calc R U P A 2
C3B C 0.0825(18) 0.7242(11) 0.1559(15) 0.137(9) Uani 0.632(4) 1 d D U P A 2
H3C H 0.034658 0.715725 0.137619 0.164 Uiso 0.632(4) 1 calc R U P A 2
H3D H 0.079777 0.709141 0.198677 0.164 Uiso 0.632(4) 1 calc R U P A 2
C4B C 0.073(2) 0.8130(12) 0.1315(13) 0.163(10) Uani 0.632(4) 1 d D U P A 2
H4D H 0.017212 0.847585 0.140019 0.244 Uiso 0.632(4) 1 calc R U P A 2
H4E H 0.121023 0.820553 0.149917 0.244 Uiso 0.632(4) 1 calc R U P A 2
H4F H 0.076114 0.827107 0.089142 0.244 Uiso 0.632(4) 1 calc R U P A 2
C13 C 0.3870(13) 0.6017(9) 0.2901(8) 0.147(6) Uani 1 1 d D U . . .
H13A H 0.427467 0.617934 0.309051 0.176 Uiso 0.368(4) 1 calc R U P A 1
H13B H 0.379516 0.631792 0.247910 0.176 Uiso 0.368(4) 1 calc R U P A 1
H13C H 0.327025 0.616518 0.272523 0.176 Uiso 0.632(4) 1 calc R U P A 2
H13D H 0.381693 0.604602 0.330477 0.176 Uiso 0.632(4) 1 calc R U P A 2
C14 C 0.300(2) 0.633(2) 0.313(2) 0.184(9) Uani 0.368(4) 1 d D U P A 1
H14A H 0.306231 0.615498 0.355971 0.220 Uiso 0.368(4) 1 calc R U P A 1
H14B H 0.258406 0.612869 0.299295 0.220 Uiso 0.368(4) 1 calc R U P A 1
C15 C 0.264(2) 0.727(2) 0.289(2) 0.190(9) Uani 0.368(4) 1 d D U P A 1
H15A H 0.250511 0.745688 0.245795 0.228 Uiso 0.368(4) 1 calc R U P A 1
H15B H 0.209505 0.750474 0.306262 0.228 Uiso 0.368(4) 1 calc R U P A 1
C16 C 0.336(4) 0.754(3) 0.306(3) 0.198(13) Uani 0.368(4) 1 d D U P A 1
H16A H 0.316130 0.813049 0.291711 0.297 Uiso 0.368(4) 1 calc R U P A 1
H16B H 0.348534 0.735785 0.348581 0.297 Uiso 0.368(4) 1 calc R U P A 1
H16C H 0.389344 0.731021 0.288402 0.297 Uiso 0.368(4) 1 calc R U P A 1
C14B C 0.4168(18) 0.6676(13) 0.2578(14) 0.183(8) Uani 0.632(4) 1 d D U P A 2
H14C H 0.435105 0.659681 0.219976 0.219 Uiso 0.632(4) 1 calc R U P A 2
H14D H 0.468711 0.663444 0.280677 0.219 Uiso 0.632(4) 1 calc R U P A 2
C15B C 0.346(2) 0.7536(12) 0.2460(16) 0.184(8) Uani 0.632(4) 1 d D U P A 2
H15C H 0.336705 0.767750 0.282756 0.221 Uiso 0.632(4) 1 calc R U P A 2
H15D H 0.290149 0.756522 0.229331 0.221 Uiso 0.632(4) 1 calc R U P A 2
C16B C 0.382(2) 0.8123(15) 0.2015(15) 0.241(12) Uani 0.632(4) 1 d D U P A 2
H16D H 0.339325 0.867474 0.192663 0.361 Uiso 0.632(4) 1 calc R U P A 2
H16E H 0.437334 0.808637 0.218541 0.361 Uiso 0.632(4) 1 calc R U P A 2
H16F H 0.391016 0.797467 0.165388 0.361 Uiso 0.632(4) 1 calc R U P A 2
C17 C 0.6653(11) 0.5824(9) 0.2683(8) 0.122(5) Uani 1 1 d D U . . .
H17A H 0.668389 0.608184 0.226495 0.147 Uiso 0.368(4) 1 calc R U P A 1
H17B H 0.610322 0.615285 0.280355 0.147 Uiso 0.368(4) 1 calc R U P A 1
H17C H 0.622418 0.618880 0.234260 0.147 Uiso 0.632(4) 1 calc R U P A 2
H17D H 0.643774 0.599256 0.302870 0.147 Uiso 0.632(4) 1 calc R U P A 2
C18 C 0.745(2) 0.575(2) 0.306(2) 0.165(9) Uani 0.368(4) 1 d D U P A 1
H18A H 0.742781 0.547433 0.347578 0.198 Uiso 0.368(4) 1 calc R U P A 1
H18B H 0.799954 0.542893 0.293252 0.198 Uiso 0.368(4) 1 calc R U P A 1
C19 C 0.744(3) 0.660(3) 0.299(2) 0.161(9) Uani 0.368(4) 1 d D U P A 1
H19A H 0.767613 0.680582 0.262195 0.194 Uiso 0.368(4) 1 calc R U P A 1
H19B H 0.780217 0.659206 0.332087 0.194 Uiso 0.368(4) 1 calc R U P A 1
C20 C 0.647(3) 0.715(2) 0.298(2) 0.179(12) Uani 0.368(4) 1 d D U P A 1
H20A H 0.643399 0.769777 0.293941 0.268 Uiso 0.368(4) 1 calc R U P A 1
H20B H 0.612352 0.715453 0.265449 0.268 Uiso 0.368(4) 1 calc R U P A 1
H20C H 0.624893 0.694183 0.334991 0.268 Uiso 0.368(4) 1 calc R U P A 1
C18B C 0.7548(15) 0.5932(15) 0.2574(14) 0.151(7) Uani 0.632(4) 1 d D U P A 2
H18C H 0.797518 0.559087 0.292009 0.181 Uiso 0.632(4) 1 calc R U P A 2
H18D H 0.777808 0.575332 0.223480 0.181 Uiso 0.632(4) 1 calc R U P A 2
C19B C 0.7447(16) 0.6815(14) 0.2455(15) 0.161(8) Uani 0.632(4) 1 d D U P A 2
H19C H 0.707927 0.704533 0.273591 0.193 Uiso 0.632(4) 1 calc R U P A 2
H19D H 0.716558 0.713720 0.205438 0.193 Uiso 0.632(4) 1 calc R U P A 2
C20B C 0.8401(17) 0.6826(17) 0.2528(14) 0.184(10) Uani 0.632(4) 1 d D U P A 2
H20D H 0.836019 0.738081 0.245564 0.276 Uiso 0.632(4) 1 calc R U P A 2
H20E H 0.867214 0.650606 0.292660 0.276 Uiso 0.632(4) 1 calc R U P A 2
H20F H 0.875806 0.659752 0.224806 0.276 Uiso 0.632(4) 1 calc R U P A 2
C21 C 0.8400(8) 0.5222(8) 0.1208(6) 0.084(4) Uani 1 1 d D . . . .
H21A H 0.882171 0.499024 0.156232 0.101 Uiso 0.368(4) 1 calc R U P A 1
H21B H 0.873164 0.510656 0.087797 0.101 Uiso 0.368(4) 1 calc R U P A 1
H21C H 0.864474 0.516979 0.159828 0.101 Uiso 0.632(4) 1 calc R U P A 2
H21D H 0.888762 0.492398 0.101927 0.101 Uiso 0.632(4) 1 calc R U P A 2
C22 C 0.798(2) 0.6149(14) 0.108(3) 0.150(10) Uani 0.368(4) 1 d D U P A 1
H22A H 0.764532 0.627796 0.140576 0.180 Uiso 0.368(4) 1 calc R U P A 1
H22B H 0.758102 0.639612 0.071710 0.180 Uiso 0.368(4) 1 calc R U P A 1
C23 C 0.873(3) 0.6486(18) 0.102(3) 0.149(10) Uani 0.368(4) 1 d D U P A 1
H23A H 0.904934 0.638252 0.067898 0.179 Uiso 0.368(4) 1 calc R U P A 1
H23B H 0.914490 0.622521 0.137295 0.179 Uiso 0.368(4) 1 calc R U P A 1
C24 C 0.829(3) 0.7410(18) 0.092(3) 0.168(13) Uani 0.368(4) 1 d D U P A 1
H24A H 0.873668 0.764494 0.087337 0.253 Uiso 0.368(4) 1 calc R U P A 1
H24B H 0.787647 0.766058 0.056208 0.253 Uiso 0.368(4) 1 calc R U P A 1
H24C H 0.797159 0.750400 0.125282 0.253 Uiso 0.368(4) 1 calc R U P A 1
C22B C 0.8070(16) 0.6130(11) 0.0840(13) 0.125(8) Uani 0.632(4) 1 d D U P A 2
H22C H 0.781840 0.620391 0.044649 0.150 Uiso 0.632(4) 1 calc R U P A 2
H22D H 0.760759 0.645137 0.103259 0.150 Uiso 0.632(4) 1 calc R U P A 2
C23B C 0.8851(18) 0.6421(14) 0.0785(15) 0.150(9) Uani 0.632(4) 1 d D U P A 2
H23C H 0.931691 0.609966 0.059553 0.180 Uiso 0.632(4) 1 calc R U P A 2
H23D H 0.909753 0.635889 0.117741 0.180 Uiso 0.632(4) 1 calc R U P A 2
C24B C 0.849(2) 0.7335(14) 0.0405(14) 0.170(10) Uani 0.632(4) 1 d D U P A 2
H24D H 0.897159 0.753492 0.036272 0.255 Uiso 0.632(4) 1 calc R U P A 2
H24E H 0.825281 0.738947 0.001757 0.255 Uiso 0.632(4) 1 calc R U P A 2
H24F H 0.803434 0.764761 0.059703 0.255 Uiso 0.632(4) 1 calc R U P A 2
C25 C 0.7807(7) 0.1848(8) 0.0964(6) 0.083(4) Uani 1 1 d D . . . .
H25C H 0.780433 0.135506 0.126076 0.099 Uiso 1 1 calc R U . . .
H25D H 0.747987 0.190752 0.060027 0.099 Uiso 1 1 calc R U . . .
C26 C 0.8768(10) 0.1726(11) 0.0842(9) 0.160(7) Uani 1 1 d D U . . .
H26A H 0.910251 0.169084 0.119372 0.192 Uiso 1 1 calc R U . . .
H26B H 0.878359 0.218818 0.051758 0.192 Uiso 1 1 calc R U . . .
C27 C 0.9186(11) 0.0933(12) 0.0675(11) 0.202(9) Uani 1 1 d D U . . .
H27A H 0.889449 0.098325 0.030104 0.242 Uiso 1 1 calc R U . . .
H27B H 0.913098 0.047349 0.098281 0.242 Uiso 1 1 calc R U . . .
C28 C 1.0178(11) 0.0807(13) 0.0616(11) 0.240(11) Uani 1 1 d D U . . .
H28A H 1.047292 0.031494 0.051173 0.360 Uiso 1 1 calc R U . . .
H28B H 1.022046 0.126741 0.031144 0.360 Uiso 1 1 calc R U . . .
H28C H 1.045566 0.076044 0.098947 0.360 Uiso 1 1 calc R U . . .
C29 C 0.8676(14) 0.0316(14) 0.2482(11) 0.229(9) Uani 1 1 d D U . . .
H29A H 0.842722 -0.002154 0.234755 0.275 Uiso 1 1 calc R U . . .
H29B H 0.890004 0.060697 0.214143 0.275 Uiso 1 1 calc R U . . .
C30 C 0.9434(17) -0.0229(15) 0.2938(10) 0.290(10) Uani 1 1 d D U . . .
H30C H 0.922859 -0.051373 0.329200 0.348 Uiso 1 1 calc R U . . .
H30D H 0.973936 0.008443 0.304999 0.348 Uiso 1 1 calc DR U . . .
C31 C 1.0079(17) -0.0863(14) 0.2643(13) 0.297(10) Uani 1 1 d D U . . .
H31C H 1.027069 -0.142104 0.290814 0.357 Uiso 1 1 calc R U . . .
H31D H 0.980296 -0.082982 0.226838 0.357 Uiso 1 1 calc R U . . .
C32 C 1.0864(18) -0.0552(19) 0.2545(14) 0.358(13) Uani 1 1 d D U . . .
H32D H 1.131568 -0.089030 0.236318 0.537 Uiso 1 1 calc R U . . .
H32E H 1.064826 0.000508 0.228873 0.537 Uiso 1 1 calc R U . . .
H32F H 1.111124 -0.058014 0.292199 0.537 Uiso 1 1 calc R U . . .
C33 C 0.4279(9) 0.2114(9) 0.1228(6) 0.101(4) Uani 1 1 d D U . . .
H33A H 0.461131 0.203133 0.089145 0.121 Uiso 0.368(4) 1 calc R U P A 1
H33B H 0.454004 0.161673 0.156118 0.121 Uiso 0.368(4) 1 calc R U P A 1
H33C H 0.438087 0.217730 0.081307 0.121 Uiso 0.632(4) 1 calc R U P A 2
H33D H 0.473115 0.160092 0.146450 0.121 Uiso 0.632(4) 1 calc R U P A 2
C34 C 0.3338(16) 0.222(2) 0.107(2) 0.138(7) Uani 0.368(4) 1 d D U P A 1
H34A H 0.300911 0.277897 0.083323 0.165 Uiso 0.368(4) 1 calc R U P A 1
H34B H 0.305239 0.210794 0.143708 0.165 Uiso 0.368(4) 1 calc R U P A 1
C35 C 0.331(3) 0.163(3) 0.0731(16) 0.142(7) Uani 0.368(4) 1 d D U P A 1
H35A H 0.270540 0.176898 0.057729 0.171 Uiso 0.368(4) 1 calc R U P A 1
H35B H 0.366823 0.168701 0.039604 0.171 Uiso 0.368(4) 1 calc R U P A 1
C36 C 0.369(3) 0.077(2) 0.115(2) 0.162(11) Uani 0.368(4) 1 d D U P A 1
H36A H 0.367397 0.039246 0.093997 0.242 Uiso 0.368(4) 1 calc R U P A 1
H36B H 0.428854 0.063579 0.129751 0.242 Uiso 0.368(4) 1 calc R U P A 1
H36C H 0.332899 0.071749 0.147813 0.242 Uiso 0.368(4) 1 calc R U P A 1
C34B C 0.3376(14) 0.2045(16) 0.1314(14) 0.134(7) Uani 0.632(4) 1 d D U P A 2
H34C H 0.291958 0.252525 0.104638 0.161 Uiso 0.632(4) 1 calc R U P A 2
H34D H 0.324081 0.202056 0.172018 0.161 Uiso 0.632(4) 1 calc R U P A 2
C35B C 0.3372(15) 0.1278(15) 0.1190(14) 0.136(7) Uani 0.632(4) 1 d D U P A 2
H35C H 0.358979 0.126731 0.080549 0.163 Uiso 0.632(4) 1 calc R U P A 2
H35D H 0.377550 0.079660 0.149122 0.163 Uiso 0.632(4) 1 calc R U P A 2
C36B C 0.2464(16) 0.1241(18) 0.1190(14) 0.176(9) Uani 0.632(4) 1 d D U P A 2
H36D H 0.249183 0.074972 0.110977 0.264 Uiso 0.632(4) 1 calc R U P A 2
H36E H 0.225094 0.124006 0.157210 0.264 Uiso 0.632(4) 1 calc R U P A 2
H36F H 0.206530 0.171059 0.088663 0.264 Uiso 0.632(4) 1 calc R U P A 2
C37 C 0.9568(8) 0.2439(10) 0.2420(7) 0.121(5) Uani 1 1 d D U . . .
H37A H 0.963524 0.206965 0.218522 0.146 Uiso 0.632(4) 1 calc R U P A 1
H37B H 0.968279 0.291302 0.217903 0.146 Uiso 0.632(4) 1 calc R U P A 1
H37C H 0.951645 0.245191 0.200719 0.146 Uiso 0.368(4) 1 calc R U P A 2
H37D H 0.979985 0.285497 0.242821 0.146 Uiso 0.368(4) 1 calc R U P A 2
C38 C 1.0234(14) 0.1997(18) 0.2993(10) 0.147(7) Uani 0.632(4) 1 d D U P A 1
H38C H 1.019387 0.237590 0.321524 0.177 Uiso 0.368(4) 1 calc R U P A 1
H38D H 1.009469 0.154343 0.324684 0.177 Uiso 0.368(4) 1 calc R U P A 1
C39 C 1.1169(14) 0.168(3) 0.2805(15) 0.138(8) Uani 0.368(4) 1 d D U P A 1
H39C H 1.135695 0.213282 0.261325 0.165 Uiso 0.368(4) 1 calc R U P A 1
H39D H 1.119291 0.137052 0.253204 0.165 Uiso 0.368(4) 1 calc R U P A 1
C40 C 1.177(2) 0.112(3) 0.3401(18) 0.162(11) Uani 0.368(4) 1 d D U P A 1
H40D H 1.238050 0.089598 0.331710 0.242 Uiso 0.368(4) 1 calc R U P A 1
H40E H 1.173671 0.143751 0.366642 0.242 Uiso 0.368(4) 1 calc R U P A 1
H40F H 1.157374 0.068026 0.358575 0.242 Uiso 0.368(4) 1 calc R U P A 1
C38B C 1.0271(13) 0.1612(12) 0.2760(12) 0.155(7) Uani 0.632(4) 1 d D U P A 2
H38A H 1.005565 0.117744 0.277654 0.186 Uiso 0.632(4) 1 calc DR U P A 2
H38B H 1.039716 0.159799 0.316541 0.186 Uiso 0.632(4) 1 calc R U P A 2
C39B C 1.1122(13) 0.1486(17) 0.2438(11) 0.152(7) Uani 0.632(4) 1 d D U P A 2
H39A H 1.123332 0.199117 0.229596 0.183 Uiso 0.632(4) 1 calc R U P A 2
H39B H 1.108351 0.128776 0.210447 0.183 Uiso 0.632(4) 1 calc R U P A 2
C40B C 1.1863(15) 0.0826(19) 0.2938(14) 0.202(10) Uani 0.632(4) 1 d D U P A 2
H40A H 1.243094 0.070131 0.277977 0.304 Uiso 0.632(4) 1 calc R U P A 2
H40B H 1.188047 0.103397 0.326470 0.304 Uiso 0.632(4) 1 calc R U P A 2
H40C H 1.173189 0.033632 0.307478 0.304 Uiso 0.632(4) 1 calc R U P A 2
C41 C 0.2680(8) 0.3008(9) 0.2936(5) 0.083(4) Uani 1 1 d . . . . .
H41A H 0.265561 0.281527 0.259644 0.099 Uiso 1 1 calc R U . . .
H41B H 0.266577 0.258388 0.329165 0.099 Uiso 1 1 calc R U . . .
C42 C 0.1846(9) 0.3792(10) 0.2869(7) 0.106(6) Uani 1 1 d . . . . .
H42A H 0.185011 0.395732 0.322358 0.128 Uiso 1 1 calc R U . . .
H42B H 0.189003 0.422742 0.253296 0.128 Uiso 1 1 calc R U . . .
C43 C 0.0988(11) 0.3713(13) 0.2780(8) 0.142(7) Uani 1 1 d . . . . .
H43A H 0.095493 0.326608 0.311020 0.170 Uiso 1 1 calc R U . . .
H43B H 0.098118 0.356078 0.241962 0.170 Uiso 1 1 calc R U . . .
C44 C 0.0147(11) 0.4478(12) 0.2729(9) 0.169(9) Uani 1 1 d . . . . .
H44A H -0.037277 0.435962 0.267170 0.253 Uiso 1 1 calc R U . . .
H44B H 0.013133 0.462749 0.308759 0.253 Uiso 1 1 calc R U . . .
H44C H 0.015765 0.492308 0.239493 0.253 Uiso 1 1 calc R U . . .
C45 C 0.4694(13) 0.0665(11) 0.2824(9) 0.155(6) Uani 1 1 d D U . . .
H45A H 0.416241 0.103432 0.255652 0.186 Uiso 0.368(4) 1 calc R U P A 1
H45B H 0.505320 0.029290 0.261743 0.186 Uiso 0.368(4) 1 calc R U P A 1
H45C H 0.421551 0.073639 0.308032 0.186 Uiso 0.632(4) 1 calc R U P A 2
H45D H 0.442056 0.088608 0.241537 0.186 Uiso 0.632(4) 1 calc R U P A 2
C46 C 0.440(3) 0.017(3) 0.3351(14) 0.189(9) Uani 0.368(4) 1 d D U P A 1
H46A H 0.402499 0.052028 0.356174 0.227 Uiso 0.368(4) 1 calc R U P A 1
H46B H 0.492188 -0.022871 0.362162 0.227 Uiso 0.368(4) 1 calc R U P A 1
C47 C 0.390(4) -0.028(3) 0.315(2) 0.192(9) Uani 0.368(4) 1 d D U P A 1
H47A H 0.430423 -0.080555 0.311656 0.231 Uiso 0.368(4) 1 calc R U P A 1
H47B H 0.356700 0.004207 0.275743 0.231 Uiso 0.368(4) 1 calc R U P A 1
C48 C 0.326(3) -0.042(4) 0.361(2) 0.218(12) Uani 0.368(4) 1 d D U P A 1
H48A H 0.292061 -0.069968 0.349808 0.327 Uiso 0.368(4) 1 calc R U P A 1
H48B H 0.359060 -0.073924 0.399139 0.327 Uiso 0.368(4) 1 calc R U P A 1
H48C H 0.285705 0.010414 0.363406 0.327 Uiso 0.368(4) 1 calc R U P A 1
C46B C 0.5197(17) -0.0228(14) 0.2948(16) 0.195(8) Uani 0.632(4) 1 d D U P A 2
H46C H 0.547834 -0.046508 0.335505 0.234 Uiso 0.632(4) 1 calc R U P A 2
H46D H 0.566004 -0.031758 0.268161 0.234 Uiso 0.632(4) 1 calc R U P A 2
C47B C 0.454(2) -0.0648(15) 0.2858(15) 0.195(8) Uani 0.632(4) 1 d D U P A 2
H47C H 0.452694 -0.068640 0.245665 0.234 Uiso 0.632(4) 1 calc R U P A 2
H47D H 0.394580 -0.035532 0.293864 0.234 Uiso 0.632(4) 1 calc R U P A 2
C48B C 0.498(2) -0.1515(17) 0.3331(16) 0.246(11) Uani 0.632(4) 1 d D U P A 2
H48D H 0.462698 -0.183750 0.331762 0.368 Uiso 0.632(4) 1 calc R U P A 2
H48E H 0.557144 -0.178403 0.324413 0.368 Uiso 0.632(4) 1 calc R U P A 2
H48F H 0.499562 -0.145599 0.372171 0.368 Uiso 0.632(4) 1 calc R U P A 2
C49 C 0.658(5) 0.220(2) 0.4517(11) 0.174(7) Uani 0.368(4) 1 d D U P A 1
H49A H 0.700159 0.239363 0.465332 0.209 Uiso 0.368(4) 1 calc R U P A 1
H49B H 0.604359 0.234689 0.472020 0.209 Uiso 0.368(4) 1 calc R U P A 1
C50 C 0.698(4) 0.129(2) 0.4604(14) 0.206(8) Uani 0.368(4) 1 d D U P A 1
H50A H 0.754734 0.115100 0.443897 0.247 Uiso 0.368(4) 1 calc R U P A 1
H50B H 0.658371 0.113013 0.440412 0.247 Uiso 0.368(4) 1 calc R U P A 1
C51 C 0.710(3) 0.085(3) 0.5280(16) 0.207(8) Uani 0.368(4) 1 d D U P A 1
H51A H 0.765012 0.083280 0.545998 0.248 Uiso 0.368(4) 1 calc R U P A 1
H51B H 0.713208 0.029174 0.535824 0.248 Uiso 0.368(4) 1 calc R U P A 1
C52 C 0.629(4) 0.135(4) 0.553(2) 0.222(11) Uani 0.368(4) 1 d D U P A 1
H52A H 0.632775 0.110677 0.595205 0.333 Uiso 0.368(4) 1 calc R U P A 1
H52B H 0.627020 0.190294 0.544520 0.333 Uiso 0.368(4) 1 calc R U P A 1
H52C H 0.575528 0.136513 0.534408 0.333 Uiso 0.368(4) 1 calc R U P A 1
C49B C 0.641(3) 0.220(2) 0.4522(9) 0.188(8) Uani 0.632(4) 1 d D U P A 2
H49C H 0.583858 0.238468 0.467825 0.226 Uiso 0.632(4) 1 calc R U P A 2
H49D H 0.665890 0.160226 0.465506 0.226 Uiso 0.632(4) 1 calc R U P A 2
C50B C 0.702(2) 0.253(2) 0.4705(11) 0.204(8) Uani 0.632(4) 1 d D U P A 2
H50C H 0.681787 0.312026 0.450554 0.244 Uiso 0.632(4) 1 calc R U P A 2
H50D H 0.761408 0.227937 0.459448 0.244 Uiso 0.632(4) 1 calc R U P A 2
C51B C 0.706(2) 0.237(2) 0.5395(12) 0.211(8) Uani 0.632(4) 1 d D U P A 2
H51C H 0.649286 0.237875 0.553896 0.253 Uiso 0.632(4) 1 calc R U P A 2
H51D H 0.723415 0.275958 0.551170 0.253 Uiso 0.632(4) 1 calc R U P A 2
C52B C 0.779(2) 0.148(2) 0.5629(14) 0.241(10) Uani 0.632(4) 1 d D U P A 2
H52D H 0.787397 0.131424 0.605723 0.361 Uiso 0.632(4) 1 calc R U P A 2
H52E H 0.760997 0.111014 0.550104 0.361 Uiso 0.632(4) 1 calc R U P A 2
H52F H 0.834481 0.148766 0.547402 0.361 Uiso 0.632(4) 1 calc R U P A 2
C53 C 0.3676(10) 0.3928(12) 0.4078(5) 0.099(6) Uani 1 1 d D . . . .
C54 C 0.3359(11) 0.3823(11) 0.4714(6) 0.139(7) Uani 1 1 d D U . . .
H54A H 0.274371 0.386500 0.469964 0.167 Uiso 0.368(4) 1 calc R U P A 1
H54B H 0.372130 0.328648 0.498016 0.167 Uiso 0.368(4) 1 calc R U P A 1
H54C H 0.273866 0.417712 0.468710 0.167 Uiso 0.632(4) 1 calc R U P A 2
H54D H 0.340969 0.326026 0.489686 0.167 Uiso 0.632(4) 1 calc R U P A 2
C56 C 0.7064(11) 0.0035(9) 0.3875(6) 0.102(5) Uani 1 1 d D U . . .
C57 C 0.7464(10) -0.0672(10) 0.4456(7) 0.146(7) Uani 1 1 d D U . . .
H57A H 0.798770 -0.109061 0.438280 0.175 Uiso 0.368(4) 1 calc R U P A 1
H57B H 0.764260 -0.047029 0.475210 0.175 Uiso 0.368(4) 1 calc R U P A 1
H57C H 0.773254 -0.118020 0.435911 0.175 Uiso 0.632(4) 1 calc R U P A 2
H57D H 0.793471 -0.058155 0.464227 0.175 Uiso 0.632(4) 1 calc R U P A 2
C59 C 0.8469(13) 0.3587(12) 0.3737(8) 0.104(6) Uani 1 1 d D U . . .
C60 C 0.8952(11) 0.3617(11) 0.4308(7) 0.148(7) Uani 1 1 d D U . . .
H60A H 0.932840 0.393482 0.419637 0.178 Uiso 0.368(4) 1 calc R U P A 1
H60B H 0.852518 0.384198 0.456411 0.178 Uiso 0.368(4) 1 calc R U P A 1
H60C H 0.888012 0.417851 0.426487 0.178 Uiso 0.632(4) 1 calc R U P A 2
H60D H 0.868167 0.341943 0.466041 0.178 Uiso 0.632(4) 1 calc R U P A 2
N1 N 0.3439(15) 0.4453(14) 0.4933(9) 0.160(7) Uani 0.368(4) 1 d D U P A 1
N2 N 0.287(2) 0.5304(14) 0.4745(14) 0.162(7) Uani 0.368(4) 1 d D U P A 1
N3 N 0.318(3) 0.5710(17) 0.5076(17) 0.165(7) Uani 0.368(4) 1 d D U P A 1
N4 N 0.396(3) 0.510(2) 0.547(2) 0.161(7) Uani 0.368(4) 1 d D U P A 1
C55 C 0.410(2) 0.433(2) 0.5395(17) 0.163(7) Uani 0.368(4) 1 d D U P A 1
H55A H 0.453186 0.382525 0.560592 0.196 Uiso 0.368(4) 1 calc R U P A 1
N1B N 0.3905(16) 0.4033(14) 0.5080(6) 0.151(6) Uani 0.632(4) 1 d D U P A 2
N2B N 0.3512(13) 0.4746(15) 0.5277(12) 0.162(6) Uani 0.632(4) 1 d D U P A 2
N3B N 0.420(2) 0.4785(14) 0.5638(12) 0.155(6) Uani 0.632(4) 1 d D U P A 2
N4B N 0.5005(14) 0.4140(16) 0.5627(10) 0.163(6) Uani 0.632(4) 1 d D U P A 2
C55B C 0.4816(16) 0.3645(14) 0.5312(12) 0.158(6) Uani 0.632(4) 1 d D U P A 2
H55B H 0.521778 0.315833 0.526890 0.189 Uiso 0.632(4) 1 calc R U P A 2
N5 N 0.6784(13) -0.1024(14) 0.4677(17) 0.186(9) Uani 0.368(4) 1 d D U P A 1
N6 N 0.629(3) -0.143(2) 0.4478(13) 0.183(9) Uani 0.368(4) 1 d D U P A 1
N7 N 0.568(2) -0.156(2) 0.4902(19) 0.183(9) Uani 0.368(4) 1 d D U P A 1
N8 N 0.585(4) -0.130(3) 0.5397(19) 0.186(9) Uani 0.368(4) 1 d D U P A 1
C58 C 0.656(4) -0.100(3) 0.5268(18) 0.179(9) Uani 0.368(4) 1 d D U P A 1
H58A H 0.681799 -0.081618 0.551831 0.215 Uiso 0.368(4) 1 calc R U P A 1
N5B N 0.6823(10) -0.0762(17) 0.4879(7) 0.187(8) Uani 0.632(4) 1 d D U P A 2
N6B N 0.6480(18) -0.0137(14) 0.5171(11) 0.190(8) Uani 0.632(4) 1 d D U P A 2
N7B N 0.5830(16) -0.0324(16) 0.5527(10) 0.194(8) Uani 0.632(4) 1 d D U P A 2
N8B N 0.585(2) -0.112(2) 0.5519(13) 0.184(8) Uani 0.632(4) 1 d D U P A 2
C58B C 0.644(2) -0.1353(16) 0.5093(13) 0.189(8) Uani 0.632(4) 1 d D U P A 2
H58B H 0.654857 -0.181712 0.497405 0.227 Uiso 0.632(4) 1 calc R U P A 2
N9 N 0.9499(17) 0.2716(15) 0.4603(10) 0.229(8) Uani 0.368(4) 1 d D U P A 1
N10 N 1.039(2) 0.225(2) 0.451(2) 0.234(8) Uani 0.368(4) 1 d D U P A 1
N11 N 1.064(3) 0.1405(19) 0.486(2) 0.232(8) Uani 0.368(4) 1 d D U P A 1
N12 N 0.991(3) 0.1339(18) 0.5212(19) 0.234(8) Uani 0.368(4) 1 d D U P A 1
C61 C 0.922(3) 0.215(2) 0.5070(18) 0.235(8) Uani 0.368(4) 1 d D U P A 1
H61A H 0.869404 0.228904 0.524561 0.282 Uiso 0.368(4) 1 calc R U P A 1
N9B N 0.9884(14) 0.312(2) 0.4375(6) 0.226(8) Uani 0.632(4) 1 d D U P A 2
N10B N 1.062(3) 0.3379(16) 0.4399(13) 0.237(8) Uani 0.632(4) 1 d D U P A 2
N11B N 1.1411(17) 0.270(3) 0.4462(13) 0.238(8) Uani 0.632(4) 1 d D U P A 2
N12B N 1.121(2) 0.1990(16) 0.4471(14) 0.232(8) Uani 0.632(4) 1 d D U P A 2
C61B C 1.024(3) 0.225(2) 0.4443(19) 0.237(8) Uani 0.632(4) 1 d D U P A 2
H61B H 0.991468 0.192337 0.446479 0.285 Uiso 0.632(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O16 2.101(7) . ?
Sn1 O14 2.107(7) . ?
Sn1 O11 2.159(6) . ?
Sn1 O21 2.161(7) . ?
Sn1 C1 2.178(10) . ?
Sn1 O7 2.245(7) . ?
Sn2 O11 2.080(6) . ?
Sn2 O12 2.092(7) . ?
Sn2 O10 2.100(6) . ?
Sn2 O5 2.102(6) 2_665 ?
Sn2 O15 2.101(7) . ?
Sn2 O5 2.115(6) . ?
Sn2 Sn2 3.189(3) 2_665 ?
Sn3 O17 2.040(6) . ?
Sn3 O1 2.052(7) . ?
Sn3 O14 2.061(6) . ?
Sn3 O5 2.111(6) . ?
Sn3 O7 2.129(7) . ?
Sn3 O4 2.148(7) . ?
Sn4 O28 2.109(8) . ?
Sn4 O1 2.113(6) . ?
Sn4 O16 2.134(7) . ?
Sn4 C13 2.160(15) . ?
Sn4 O24 2.191(8) . ?
Sn4 O31 2.248(8) . ?
Sn5 O25 2.110(8) . ?
Sn5 O29 2.118(7) . ?
Sn5 O1 2.126(7) . ?
Sn5 O24 2.160(7) . ?
Sn5 C17 2.229(14) . ?
Sn5 O34 2.259(9) . ?
Sn6 O29 2.091(7) . ?
Sn6 O17 2.140(6) . ?
Sn6 O10 2.160(6) 2_665 ?
Sn6 O18 2.159(8) . ?
Sn6 O4 2.192(7) . ?
Sn6 C21 2.193(9) . ?
Sn7 O17 2.053(7) . ?
Sn7 O36 2.126(7) . ?
Sn7 O27 2.157(7) . ?
Sn7 C25 2.195(12) . ?
Sn7 O12 2.191(6) 2_665 ?
Sn7 O18 2.238(7) . ?
Sn8 O36 2.106(7) . ?
Sn8 O23 2.119(8) . ?
Sn8 O6 2.154(9) . ?
Sn8 C29 2.206(19) . ?
Sn8 O8 2.208(8) . ?
Sn8 O32 2.214(8) . ?
Sn9 O14 2.067(7) . ?
Sn9 O3 2.101(7) . ?
Sn9 O27 2.145(7) . ?
Sn9 O15 2.189(6) . ?
Sn9 C33 2.208(12) . ?
Sn9 O21 2.206(7) . ?
Sn10 O25 2.108(7) . ?
Sn10 O36 2.117(8) . ?
Sn10 O29 2.136(8) . ?
Sn10 O6 2.195(8) . ?
Sn10 C37 2.221(12) . ?
Sn10 O35 2.305(10) . ?
Sn11 O28 2.111(7) . ?
Sn11 O3 2.122(7) . ?
Sn11 O16 2.121(8) . ?
Sn11 C41 2.173(11) . ?
Sn11 O9 2.186(8) . ?
Sn11 O30 2.224(9) . ?
Sn12 O3 2.106(7) . ?
Sn12 O23 2.119(8) . ?
Sn12 O9 2.128(8) . ?
Sn12 C45 2.191(14) . ?
Sn12 O8 2.191(8) . ?
Sn12 O33 2.253(8) . ?
Sn13 O28 1.996(8) . ?
Sn13 O25 2.005(7) . ?
Sn13 O23 2.006(8) . ?
Sn13 C49B 2.19(2) . ?
Sn13 C49 2.19(2) . ?
O30 C53 1.267(19) . ?
O31 C53 1.299(18) . ?
O32 C56 1.289(15) . ?
O33 C56 1.273(16) . ?
O34 C59 1.248(18) . ?
O35 C59 1.260(18) . ?
C1 C2B 1.492(16) . ?
C1 C2 1.505(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.52(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2B C3B 1.528(19) . ?
C2B H2C 0.9700 . ?
C2B H2D 0.9700 . ?
C3B C4B 1.514(18) . ?
C3B H3C 0.9700 . ?
C3B H3D 0.9700 . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C13 C14B 1.463(17) . ?
C13 C14 1.479(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C15 1.533(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.52(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14B C15B 1.526(18) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.537(18) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.520(19) . ?
C17 C18B 1.537(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.519(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.522(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18B C19B 1.509(17) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.562(17) . ?
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 1.531(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C22 C23 1.525(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 1.528(17) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.546(17) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25 C26 1.523(13) . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C26 C27 1.532(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.544(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.479(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.582(17) . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C31 C32 1.555(18) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 C34 1.499(19) . ?
C33 C34B 1.515(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 C35 1.530(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.51(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34B C35B 1.522(17) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B C36B 1.492(17) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37 C38B 1.520(16) . ?
C37 C38 1.554(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C38 C39 1.522(18) . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C39 C40 1.568(19) . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C38B C39B 1.538(17) . ?
C38B H38A 0.9700 . ?
C38B H38B 0.9700 . ?
C39B C40B 1.565(18) . ?
C39B H39A 0.9700 . ?
C39B H39B 0.9700 . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C41 C42 1.546(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.467(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.54(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46B 1.483(17) . ?
C45 C46 1.493(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C46 C47 1.52(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.521(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46B C47B 1.561(18) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C47B C48B 1.566(18) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49 C50 1.51(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.541(19) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.535(19) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C49B C50B 1.471(19) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B C51B 1.560(18) . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C51B C52B 1.561(18) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53 C54 1.559(13) . ?
C54 N1 1.441(17) . ?
C54 N1B 1.459(15) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54 H54D 0.9700 . ?
C56 C57 1.537(14) . ?
C57 N5B 1.446(15) . ?
C57 N5 1.482(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C59 C60 1.588(15) . ?
C60 N9B 1.436(16) . ?
C60 N9 1.515(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C60 H60D 0.9700 . ?
N1 N2 1.436(17) . ?
N1 C55 1.439(17) . ?
N2 N3 1.432(17) . ?
N3 N4 1.456(17) . ?
N4 C55 1.433(17) . ?
C55 H55A 0.9300 . ?
N1B C55B 1.419(16) . ?
N1B N2B 1.442(15) . ?
N2B N3B 1.442(16) . ?
N3B N4B 1.417(16) . ?
N4B C55B 1.437(16) . ?
C55B H55B 0.9300 . ?
N5 N6 1.438(17) . ?
N5 C58 1.445(17) . ?
N6 N7 1.427(17) . ?
N7 N8 1.444(17) . ?
N8 C58 1.429(17) . ?
C58 H58A 0.9300 . ?
N5B C58B 1.405(16) . ?
N5B N6B 1.447(16) . ?
N6B N7B 1.412(16) . ?
N7B N8B 1.458(17) . ?
N8B C58B 1.419(16) . ?
C58B H58B 0.9300 . ?
N9 N10 1.437(17) . ?
N9 C61 1.463(17) . ?
N10 N11 1.443(17) . ?
N11 N12 1.449(17) . ?
N12 C61 1.443(17) . ?
C61 H61A 0.9300 . ?
N9B N10B 1.439(16) . ?
N9B C61B 1.437(17) . ?
N10B N11B 1.403(16) . ?
N11B N12B 1.447(16) . ?
N12B C61B 1.451(17) . ?
C61B H61B 0.9300 . ?

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
_geom_angle_publ_flag
O16 Sn1 O14 84.4(3) . . ?
O16 Sn1 O11 169.7(3) . . ?
O14 Sn1 O11 85.6(2) . . ?
O16 Sn1 O21 91.3(3) . . ?
O14 Sn1 O21 74.1(3) . . ?
O11 Sn1 O21 88.0(3) . . ?
O16 Sn1 C1 98.8(4) . . ?
O14 Sn1 C1 175.8(3) . . ?
O11 Sn1 C1 91.1(4) . . ?
O21 Sn1 C1 108.4(4) . . ?
O16 Sn1 O7 93.0(3) . . ?
O14 Sn1 O7 75.3(3) . . ?
O11 Sn1 O7 82.4(2) . . ?
O21 Sn1 O7 148.5(3) . . ?
C1 Sn1 O7 101.8(4) . . ?
O11 Sn2 O12 85.2(3) . . ?
O11 Sn2 O10 87.2(3) . . ?
O12 Sn2 O10 91.0(3) . . ?
O11 Sn2 O5 176.8(3) . 2_665 ?
O12 Sn2 O5 93.1(3) . 2_665 ?
O10 Sn2 O5 95.6(3) . 2_665 ?
O11 Sn2 O15 91.0(3) . . ?
O12 Sn2 O15 174.7(3) . . ?
O10 Sn2 O15 85.0(3) . . ?
O5 Sn2 O15 90.9(2) 2_665 . ?
O11 Sn2 O5 95.5(2) . . ?
O12 Sn2 O5 90.1(3) . . ?
O10 Sn2 O5 177.2(3) . . ?
O5 Sn2 O5 81.7(3) 2_665 . ?
O15 Sn2 O5 94.0(3) . . ?
O11 Sn2 Sn2 136.18(19) . 2_665 ?
O12 Sn2 Sn2 92.10(18) . 2_665 ?
O10 Sn2 Sn2 136.66(18) . 2_665 ?
O5 Sn2 Sn2 41.01(17) 2_665 2_665 ?
O15 Sn2 Sn2 93.24(18) . 2_665 ?
O5 Sn2 Sn2 40.70(16) . 2_665 ?
O17 Sn3 O1 93.5(3) . . ?
O17 Sn3 O14 99.3(3) . . ?
O1 Sn3 O14 94.2(3) . . ?
O17 Sn3 O5 89.1(2) . . ?
O1 Sn3 O5 176.0(3) . . ?
O14 Sn3 O5 88.4(2) . . ?
O17 Sn3 O7 177.6(3) . . ?
O1 Sn3 O7 85.3(3) . . ?
O14 Sn3 O7 78.8(3) . . ?
O5 Sn3 O7 92.2(2) . . ?
O17 Sn3 O4 78.9(3) . . ?
O1 Sn3 O4 85.4(3) . . ?
O14 Sn3 O4 178.1(3) . . ?
O5 Sn3 O4 92.1(2) . . ?
O7 Sn3 O4 103.1(3) . . ?
O28 Sn4 O1 87.3(3) . . ?
O28 Sn4 O16 73.6(3) . . ?
O1 Sn4 O16 101.1(3) . . ?
O28 Sn4 C13 165.7(5) . . ?
O1 Sn4 C13 107.0(5) . . ?
O16 Sn4 C13 102.8(6) . . ?
O28 Sn4 O24 81.4(3) . . ?
O1 Sn4 O24 76.2(3) . . ?
O16 Sn4 O24 155.0(3) . . ?
C13 Sn4 O24 101.7(6) . . ?
O28 Sn4 O31 81.0(3) . . ?
O1 Sn4 O31 158.8(3) . . ?
O16 Sn4 O31 92.5(3) . . ?
C13 Sn4 O31 85.3(5) . . ?
O24 Sn4 O31 84.6(3) . . ?
O25 Sn5 O29 75.4(3) . . ?
O25 Sn5 O1 87.7(3) . . ?
O29 Sn5 O1 100.9(3) . . ?
O25 Sn5 O24 80.5(3) . . ?
O29 Sn5 O24 155.9(3) . . ?
O1 Sn5 O24 76.5(3) . . ?
O25 Sn5 C17 166.8(5) . . ?
O29 Sn5 C17 102.1(5) . . ?
O1 Sn5 C17 105.5(5) . . ?
O24 Sn5 C17 101.7(5) . . ?
O25 Sn5 O34 81.6(3) . . ?
O29 Sn5 O34 92.5(3) . . ?
O1 Sn5 O34 160.2(3) . . ?
O24 Sn5 O34 85.2(3) . . ?
C17 Sn5 O34 85.6(5) . . ?
O29 Sn6 O17 85.2(3) . . ?
O29 Sn6 O10 170.7(3) . 2_665 ?
O17 Sn6 O10 85.6(2) . 2_665 ?
O29 Sn6 O18 92.1(3) . . ?
O17 Sn6 O18 73.8(3) . . ?
O10 Sn6 O18 86.7(3) 2_665 . ?
O29 Sn6 O4 94.1(3) . . ?
O17 Sn6 O4 75.8(3) . . ?
O10 Sn6 O4 82.2(3) 2_665 . ?
O18 Sn6 O4 148.3(3) . . ?
O29 Sn6 C21 97.5(4) . . ?
O17 Sn6 C21 177.2(4) . . ?
O10 Sn6 C21 91.7(4) 2_665 . ?
O18 Sn6 C21 105.0(4) . . ?
O4 Sn6 C21 104.9(4) . . ?
O17 Sn7 O36 88.6(3) . . ?
O17 Sn7 O27 91.7(3) . . ?
O36 Sn7 O27 89.4(3) . . ?
O17 Sn7 C25 168.9(4) . . ?
O36 Sn7 C25 99.1(4) . . ?
O27 Sn7 C25 96.4(4) . . ?
O17 Sn7 O12 81.4(3) . 2_665 ?
O36 Sn7 O12 169.9(3) . 2_665 ?
O27 Sn7 O12 89.4(2) . 2_665 ?
C25 Sn7 O12 91.0(4) . 2_665 ?
O17 Sn7 O18 73.9(3) . . ?
O36 Sn7 O18 85.2(3) . . ?
O27 Sn7 O18 164.6(3) . . ?
C25 Sn7 O18 98.6(4) . . ?
O12 Sn7 O18 93.4(2) 2_665 . ?
O36 Sn8 O23 89.5(3) . . ?
O36 Sn8 O6 76.7(3) . . ?
O23 Sn8 O6 84.7(3) . . ?
O36 Sn8 C29 103.8(7) . . ?
O23 Sn8 C29 164.9(7) . . ?
O6 Sn8 C29 105.1(7) . . ?
O36 Sn8 O8 99.3(3) . . ?
O23 Sn8 O8 73.4(3) . . ?
O6 Sn8 O8 157.8(3) . . ?
C29 Sn8 O8 97.1(7) . . ?
O36 Sn8 O32 162.4(4) . . ?
O23 Sn8 O32 82.2(3) . . ?
O6 Sn8 O32 87.0(4) . . ?
C29 Sn8 O32 86.7(7) . . ?
O8 Sn8 O32 93.2(3) . . ?
O14 Sn9 O3 89.7(3) . . ?
O14 Sn9 O27 91.5(3) . . ?
O3 Sn9 O27 88.7(3) . . ?
O14 Sn9 O15 81.2(3) . . ?
O3 Sn9 O15 170.7(3) . . ?
O27 Sn9 O15 89.5(2) . . ?
O14 Sn9 C33 170.5(4) . . ?
O3 Sn9 C33 98.2(4) . . ?
O27 Sn9 C33 93.9(4) . . ?
O15 Sn9 C33 91.0(4) . . ?
O14 Sn9 O21 73.9(3) . . ?
O3 Sn9 O21 85.9(3) . . ?
O27 Sn9 O21 164.5(3) . . ?
O15 Sn9 O21 93.5(2) . . ?
C33 Sn9 O21 101.3(4) . . ?
O25 Sn10 O36 90.5(3) . . ?
O25 Sn10 O29 75.1(3) . . ?
O36 Sn10 O29 105.0(3) . . ?
O25 Sn10 O6 81.8(3) . . ?
O36 Sn10 O6 75.6(3) . . ?
O29 Sn10 O6 156.9(3) . . ?
O25 Sn10 C37 166.9(5) . . ?
O36 Sn10 C37 102.4(5) . . ?
O29 Sn10 C37 103.0(5) . . ?
O6 Sn10 C37 99.3(5) . . ?
O25 Sn10 O35 80.2(3) . . ?
O36 Sn10 O35 160.9(3) . . ?
O29 Sn10 O35 88.8(3) . . ?
O6 Sn10 O35 86.5(4) . . ?
C37 Sn10 O35 86.8(5) . . ?
O28 Sn11 O3 90.4(3) . . ?
O28 Sn11 O16 73.9(3) . . ?
O3 Sn11 O16 104.8(3) . . ?
O28 Sn11 C41 167.0(4) . . ?
O3 Sn11 C41 102.4(4) . . ?
O16 Sn11 C41 104.7(4) . . ?
O28 Sn11 O9 80.6(3) . . ?
O3 Sn11 O9 76.1(3) . . ?
O16 Sn11 O9 154.4(3) . . ?
C41 Sn11 O9 99.9(4) . . ?
O28 Sn11 O30 81.2(3) . . ?
O3 Sn11 O30 160.0(3) . . ?
O16 Sn11 O30 90.4(3) . . ?
C41 Sn11 O30 85.8(4) . . ?
O9 Sn11 O30 84.5(3) . . ?
O3 Sn12 O23 89.6(3) . . ?
O3 Sn12 O9 77.7(3) . . ?
O23 Sn12 O9 83.0(3) . . ?
O3 Sn12 C45 103.5(6) . . ?
O23 Sn12 C45 166.2(6) . . ?
O9 Sn12 C45 103.8(6) . . ?
O3 Sn12 O8 97.6(3) . . ?
O23 Sn12 O8 73.7(3) . . ?
O9 Sn12 O8 156.4(3) . . ?
C45 Sn12 O8 99.8(6) . . ?
O3 Sn12 O33 162.3(3) . . ?
O23 Sn12 O33 81.3(3) . . ?
O9 Sn12 O33 86.1(3) . . ?
C45 Sn12 O33 87.2(6) . . ?
O8 Sn12 O33 94.4(3) . . ?
O28 Sn13 O25 103.2(3) . . ?
O28 Sn13 O23 100.0(3) . . ?
O25 Sn13 O23 100.9(3) . . ?
O28 Sn13 C49B 112.1(12) . . ?
O25 Sn13 C49B 123.0(10) . . ?
O23 Sn13 C49B 114.5(10) . . ?
O28 Sn13 C49 117.9(19) . . ?
O25 Sn13 C49 116.3(19) . . ?
O23 Sn13 C49 115.8(11) . . ?
Sn3 O1 Sn4 126.8(3) . . ?
Sn3 O1 Sn5 127.5(3) . . ?
Sn4 O1 Sn5 105.1(3) . . ?
Sn9 O3 Sn12 131.3(4) . . ?
Sn9 O3 Sn11 123.9(3) . . ?
Sn12 O3 Sn11 104.5(3) . . ?
Sn3 O4 Sn6 100.0(3) . . ?
Sn2 O5 Sn3 126.3(3) 2_665 . ?
Sn2 O5 Sn2 98.3(3) 2_665 . ?
Sn3 O5 Sn2 126.3(3) . . ?
Sn8 O6 Sn10 101.7(3) . . ?
Sn3 O7 Sn1 99.5(3) . . ?
Sn12 O8 Sn8 100.9(4) . . ?
Sn12 O9 Sn11 101.6(3) . . ?
Sn2 O10 Sn6 130.5(3) . 2_665 ?
Sn2 O11 Sn1 130.4(3) . . ?
Sn2 O12 Sn7 133.2(4) . 2_665 ?
Sn3 O14 Sn9 142.8(3) . . ?
Sn3 O14 Sn1 106.5(3) . . ?
Sn9 O14 Sn1 109.3(3) . . ?
Sn2 O15 Sn9 132.9(3) . . ?
Sn1 O16 Sn11 120.9(3) . . ?
Sn1 O16 Sn4 121.4(3) . . ?
Sn11 O16 Sn4 103.9(3) . . ?
Sn3 O17 Sn7 143.2(3) . . ?
Sn3 O17 Sn6 105.3(3) . . ?
Sn7 O17 Sn6 109.7(3) . . ?
Sn6 O18 Sn7 102.5(3) . . ?
Sn1 O21 Sn9 102.5(3) . . ?
Sn13 O23 Sn8 127.0(4) . . ?
Sn13 O23 Sn12 126.6(4) . . ?
Sn8 O23 Sn12 106.4(4) . . ?
Sn5 O24 Sn4 101.4(3) . . ?
Sn13 O25 Sn10 129.7(4) . . ?
Sn13 O25 Sn5 126.0(4) . . ?
Sn10 O25 Sn5 103.9(3) . . ?
Sn9 O27 Sn7 146.0(4) . . ?
Sn13 O28 Sn4 125.5(4) . . ?
Sn13 O28 Sn11 129.3(4) . . ?
Sn4 O28 Sn11 105.2(3) . . ?
Sn6 O29 Sn5 121.6(3) . . ?
Sn6 O29 Sn10 120.6(3) . . ?
Sn5 O29 Sn10 102.6(3) . . ?
C53 O30 Sn11 129.6(9) . . ?
C53 O31 Sn4 126.0(9) . . ?
C56 O32 Sn8 129.2(9) . . ?
C56 O33 Sn12 127.8(8) . . ?
Sn8 O36 Sn10 106.0(3) . . ?
Sn8 O36 Sn7 129.0(4) . . ?
Sn10 O36 Sn7 124.7(3) . . ?
C59 O34 Sn5 128.2(11) . . ?
C59 O35 Sn10 130.3(11) . . ?
C2B C1 Sn1 117.4(11) . . ?
C2 C1 Sn1 116.2(19) . . ?
C2 C1 H1A 108.2 . . ?
Sn1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
Sn1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C2B C1 H1C 108.0 . . ?
Sn1 C1 H1C 108.0 . . ?
C2B C1 H1D 108.0 . . ?
Sn1 C1 H1D 108.0 . . ?
H1C C1 H1D 107.2 . . ?
C1 C2 C3 109.8(19) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 107.8(18) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2B C3B 110.5(17) . . ?
C1 C2B H2C 109.5 . . ?
C3B C2B H2C 109.5 . . ?
C1 C2B H2D 109.5 . . ?
C3B C2B H2D 109.5 . . ?
H2C C2B H2D 108.1 . . ?
C4B C3B C2B 107.1(15) . . ?
C4B C3B H3C 110.3 . . ?
C2B C3B H3C 110.3 . . ?
C4B C3B H3D 110.3 . . ?
C2B C3B H3D 110.3 . . ?
H3C C3B H3D 108.6 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C14B C13 Sn4 124.2(15) . . ?
C14 C13 Sn4 123.4(18) . . ?
C14 C13 H13A 106.5 . . ?
Sn4 C13 H13A 106.5 . . ?
C14 C13 H13B 106.5 . . ?
Sn4 C13 H13B 106.5 . . ?
H13A C13 H13B 106.5 . . ?
C14B C13 H13C 106.3 . . ?
Sn4 C13 H13C 106.3 . . ?
C14B C13 H13D 106.3 . . ?
Sn4 C13 H13D 106.3 . . ?
H13C C13 H13D 106.4 . . ?
C13 C14 C15 108.1(18) . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 106.9(18) . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
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 114.1(18) . . ?
C13 C14B H14C 108.7 . . ?
C15B C14B H14C 108.7 . . ?
C13 C14B H14D 108.7 . . ?
C15B C14B H14D 108.7 . . ?
H14C C14B H14D 107.6 . . ?
C14B C15B C16B 106.5(16) . . ?
C14B C15B H15C 110.4 . . ?
C16B C15B H15C 110.4 . . ?
C14B C15B H15D 110.4 . . ?
C16B C15B H15D 110.4 . . ?
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 . . ?
C18 C17 Sn5 106.6(16) . . ?
C18B C17 Sn5 114.9(12) . . ?
C18 C17 H17A 110.4 . . ?
Sn5 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
Sn5 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C18B C17 H17C 108.5 . . ?
Sn5 C17 H17C 108.5 . . ?
C18B C17 H17D 108.5 . . ?
Sn5 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C19 C18 C17 109.1(17) . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C20 106.6(17) . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
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 . . ?
C19B C18B C17 111.4(16) . . ?
C19B C18B H18C 109.4 . . ?
C17 C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C17 C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C18B C19B C20B 107.4(16) . . ?
C18B C19B H19C 110.2 . . ?
C20B C19B H19C 110.2 . . ?
C18B C19B H19D 110.2 . . ?
C20B C19B H19D 110.2 . . ?
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 114.5(14) . . ?
C22B C21 Sn6 118.1(11) . . ?
C22 C21 H21A 108.6 . . ?
Sn6 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
Sn6 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22B C21 H21C 107.8 . . ?
Sn6 C21 H21C 107.8 . . ?
C22B C21 H21D 107.8 . . ?
Sn6 C21 H21D 107.8 . . ?
H21C C21 H21D 107.1 . . ?
C21 C22 C23 108.6(18) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 107.1(18) . . ?
C22 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
C22 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
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 109.2(15) . . ?
C23B C22B H22C 109.8 . . ?
C21 C22B H22C 109.8 . . ?
C23B C22B H22D 109.8 . . ?
C21 C22B H22D 109.8 . . ?
H22C C22B H22D 108.3 . . ?
C22B C23B C24B 107.6(16) . . ?
C22B C23B H23C 110.2 . . ?
C24B C23B H23C 110.2 . . ?
C22B C23B H23D 110.2 . . ?
C24B C23B H23D 110.2 . . ?
H23C C23B H23D 108.5 . . ?
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 116.0(9) . . ?
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 . . ?
C25 C26 C27 109.0(12) . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 106.1(13) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
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 . . ?
C30 C29 Sn8 115.3(16) . . ?
C30 C29 H29A 108.4 . . ?
Sn8 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
Sn8 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 106.0(16) . . ?
C29 C30 H30C 110.5 . . ?
C31 C30 H30C 110.5 . . ?
C29 C30 H30D 110.5 . . ?
C31 C30 H30D 110.5 . . ?
H30C C30 H30D 108.7 . . ?
C32 C31 C30 100.5(14) . . ?
C32 C31 H31C 111.7 . . ?
C30 C31 H31C 111.7 . . ?
C32 C31 H31D 111.7 . . ?
C30 C31 H31D 111.7 . . ?
H31C C31 H31D 109.4 . . ?
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 . . ?
C34 C33 Sn9 117.2(15) . . ?
C34B C33 Sn9 116.8(11) . . ?
C34 C33 H33A 108.0 . . ?
Sn9 C33 H33A 108.0 . . ?
C34 C33 H33B 108.0 . . ?
Sn9 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C34B C33 H33C 108.1 . . ?
Sn9 C33 H33C 108.1 . . ?
C34B C33 H33D 108.1 . . ?
Sn9 C33 H33D 108.1 . . ?
H33C C33 H33D 107.3 . . ?
C33 C34 C35 111.0(18) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 108.6(18) . . ?
C36 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
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 110.4(16) . . ?
C33 C34B H34C 109.6 . . ?
C35B C34B H34C 109.6 . . ?
C33 C34B H34D 109.6 . . ?
C35B C34B H34D 109.6 . . ?
H34C C34B H34D 108.1 . . ?
C36B C35B C34B 112.2(17) . . ?
C36B C35B H35C 109.2 . . ?
C34B C35B H35C 109.2 . . ?
C36B C35B H35D 109.2 . . ?
C34B C35B H35D 109.2 . . ?
H35C C35B H35D 107.9 . . ?
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 . . ?
C38B C37 Sn10 120.6(12) . . ?
C38 C37 Sn10 108.1(12) . . ?
C38 C37 H37A 110.1 . . ?
Sn10 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
Sn10 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C38B C37 H37C 107.2 . . ?
Sn10 C37 H37C 107.2 . . ?
C38B C37 H37D 107.2 . . ?
Sn10 C37 H37D 107.2 . . ?
H37C C37 H37D 106.8 . . ?
C39 C38 C37 108.0(15) . . ?
C39 C38 H38C 110.1 . . ?
C37 C38 H38C 110.1 . . ?
C39 C38 H38D 110.1 . . ?
C37 C38 H38D 110.1 . . ?
H38C C38 H38D 108.4 . . ?
C38 C39 C40 104.7(17) . . ?
C38 C39 H39C 110.8 . . ?
C40 C39 H39C 110.8 . . ?
C38 C39 H39D 110.8 . . ?
C40 C39 H39D 110.8 . . ?
H39C C39 H39D 108.9 . . ?
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 108.6(15) . . ?
C37 C38B H38A 110.0 . . ?
C39B C38B H38A 110.0 . . ?
C37 C38B H38B 110.0 . . ?
C39B C38B H38B 110.0 . . ?
H38A C38B H38B 108.3 . . ?
C38B C39B C40B 102.8(15) . . ?
C38B C39B H39A 111.2 . . ?
C40B C39B H39A 111.2 . . ?
C38B C39B H39B 111.2 . . ?
C40B C39B H39B 111.2 . . ?
H39A C39B H39B 109.1 . . ?
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 . . ?
C42 C41 Sn11 113.7(9) . . ?
C42 C41 H41A 108.8 . . ?
Sn11 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
Sn11 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 115.3(15) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 116.4(17) . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
C44 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
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 . . ?
C46B C45 Sn12 117.2(14) . . ?
C46 C45 Sn12 120.5(17) . . ?
C46 C45 H45A 107.2 . . ?
Sn12 C45 H45A 107.2 . . ?
C46 C45 H45B 107.2 . . ?
Sn12 C45 H45B 107.2 . . ?
H45A C45 H45B 106.8 . . ?
C46B C45 H45C 108.0 . . ?
Sn12 C45 H45C 108.0 . . ?
C46B C45 H45D 108.0 . . ?
Sn12 C45 H45D 108.0 . . ?
H45C C45 H45D 107.2 . . ?
C45 C46 C47 109.8(19) . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 106.6(18) . . ?
C46 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
C46 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
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 109.5(17) . . ?
C45 C46B H46C 109.8 . . ?
C47B C46B H46C 109.8 . . ?
C45 C46B H46D 109.8 . . ?
C47B C46B H46D 109.8 . . ?
H46C C46B H46D 108.2 . . ?
C46B C47B C48B 101.7(15) . . ?
C46B C47B H47C 111.4 . . ?
C48B C47B H47C 111.4 . . ?
C46B C47B H47D 111.4 . . ?
C48B C47B H47D 111.4 . . ?
H47C C47B H47D 109.3 . . ?
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 101(2) . . ?
C50 C49 H49A 111.6 . . ?
Sn13 C49 H49A 111.7 . . ?
C50 C49 H49B 111.7 . . ?
Sn13 C49 H49B 111.7 . . ?
H49A C49 H49B 109.4 . . ?
C49 C50 C51 107.3(17) . . ?
C49 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
C49 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C50 C51 C52 105.4(17) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
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 . . ?
C50B C49B Sn13 103.2(19) . . ?
C50B C49B H49C 111.1 . . ?
Sn13 C49B H49C 111.1 . . ?
C50B C49B H49D 111.1 . . ?
Sn13 C49B H49D 111.1 . . ?
H49C C49B H49D 109.1 . . ?
C49B C50B C51B 109.2(17) . . ?
C49B C50B H50C 109.8 . . ?
C51B C50B H50C 109.8 . . ?
C49B C50B H50D 109.8 . . ?
C51B C50B H50D 109.8 . . ?
H50C C50B H50D 108.3 . . ?
C50B C51B C52B 102.2(15) . . ?
C50B C51B H51C 111.3 . . ?
C52B C51B H51C 111.3 . . ?
C50B C51B H51D 111.3 . . ?
C52B C51B H51D 111.3 . . ?
H51C C51B H51D 109.2 . . ?
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 . . ?
O31 C53 O30 130.4(12) . . ?
O31 C53 C54 118.5(16) . . ?
O30 C53 C54 111.1(15) . . ?
N1 C54 C53 109.2(13) . . ?
N1B C54 C53 109.7(13) . . ?
N1 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
N1 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
N1B C54 H54C 109.7 . . ?
C53 C54 H54C 109.7 . . ?
N1B C54 H54D 109.7 . . ?
C53 C54 H54D 109.7 . . ?
H54C C54 H54D 108.2 . . ?
O33 C56 O32 130.3(12) . . ?
O33 C56 C57 119.8(13) . . ?
O32 C56 C57 109.9(13) . . ?
N5B C57 C56 113.9(13) . . ?
N5 C57 C56 108.8(14) . . ?
N5 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
N5 C57 H57B 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
N5B C57 H57C 108.8 . . ?
C56 C57 H57C 108.8 . . ?
N5B C57 H57D 108.8 . . ?
C56 C57 H57D 108.8 . . ?
H57C C57 H57D 107.7 . . ?
O34 C59 O35 128.3(16) . . ?
O34 C59 C60 107.9(16) . . ?
O35 C59 C60 123.8(17) . . ?
N9B C60 C59 110.1(17) . . ?
N9 C60 C59 101.4(13) . . ?
N9 C60 H60A 111.5 . . ?
C59 C60 H60A 111.5 . . ?
N9 C60 H60B 111.5 . . ?
C59 C60 H60B 111.5 . . ?
H60A C60 H60B 109.3 . . ?
N9B C60 H60C 109.6 . . ?
C59 C60 H60C 109.6 . . ?
N9B C60 H60D 109.6 . . ?
C59 C60 H60D 109.6 . . ?
H60C C60 H60D 108.2 . . ?
C54 N1 N2 126.3(14) . . ?
C54 N1 C55 125.4(14) . . ?
N2 N1 C55 108.3(11) . . ?
N3 N2 N1 107.9(11) . . ?
N2 N3 N4 108.2(11) . . ?
C55 N4 N3 107.4(11) . . ?
N1 C55 N4 108.2(11) . . ?
N1 C55 H55A 125.9 . . ?
N4 C55 H55A 125.9 . . ?
C55B N1B N2B 108.2(10) . . ?
C55B N1B C54 132(2) . . ?
N2B N1B C54 120(2) . . ?
N1B N2B N3B 107.5(10) . . ?
N4B N3B N2B 107.6(10) . . ?
N3B N4B C55B 108.7(11) . . ?
N1B C55B N4B 107.7(10) . . ?
N1B C55B H55B 126.1 . . ?
N4B C55B H55B 126.1 . . ?
N6 N5 C58 107.7(11) . . ?
N6 N5 C57 138(3) . . ?
C58 N5 C57 114(3) . . ?
N7 N6 N5 108.1(11) . . ?
N6 N7 N8 107.8(11) . . ?
C58 N8 N7 108.2(11) . . ?
N8 C58 N5 107.6(11) . . ?
N8 C58 H58A 126.2 . . ?
N5 C58 H58A 126.2 . . ?
C58B N5B N6B 108.8(10) . . ?
C58B N5B C57 134(3) . . ?
N6B N5B C57 117(2) . . ?
N7B N6B N5B 106.9(10) . . ?
N6B N7B N8B 108.1(11) . . ?
C58B N8B N7B 106.9(10) . . ?
N5B C58B N8B 108.6(11) . . ?
N5B C58B H58B 125.7 . . ?
N8B C58B H58B 125.7 . . ?
N10 N9 C61 106.1(11) . . ?
N10 N9 C60 128.1(15) . . ?
C61 N9 C60 125.7(14) . . ?
N9 N10 N11 109.6(11) . . ?
N10 N11 N12 107.6(11) . . ?
C61 N12 N11 107.4(11) . . ?
N12 C61 N9 108.9(11) . . ?
N12 C61 H61A 125.5 . . ?
N9 C61 H61A 125.5 . . ?
C60 N9B N10B 127(4) . . ?
C60 N9B C61B 125(4) . . ?
N10B N9B C61B 108.1(10) . . ?
N11B N10B N9B 107.8(11) . . ?
N10B N11B N12B 109.9(11) . . ?
N11B N12B C61B 106.1(11) . . ?
N9B C61B N12B 108.0(11) . . ?
N9B C61B H61B 126.0 . . ?
N12B C61B H61B 126.0 . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.136



# start Validation Reply Form
_vrf_PLAT342_x_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02908 Ang.  
RESPONSE: Because of the low diffraction intensity at high angles, the bond
precision on C-C bonds is low.
;
_vrf_PLAT910_x_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: It may be related with the X-ray single crystal diffraction. In fact, 
the crystal was collected in the theta angles from 2.502 degree to 27.331 
degree, which is in the normal range.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x_sq_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1895010'
loop_
_audit_author_name
_audit_author_address
'Yu Zhu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C196 H376 N10 Na2 O82 Sn34'
_chemical_formula_weight         8266.49

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   29.065(6)
_cell_length_b                   17.858(3)
_cell_length_c                   57.743(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.046(3)
_cell_angle_gamma                90
_cell_volume                     29415(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    60631
_cell_measurement_theta_min      2.0566
_cell_measurement_theta_max      27.5243

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             16000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_absorpt_coefficient_mu    2.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            199801
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             66522
_reflns_number_gt                46298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+320.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         66522
_refine_ls_number_parameters     2680
_refine_ls_number_restraints     3845
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1124
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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 0.84377(3) 0.72720(6) 0.12729(2) 0.0657(2) Uani 1 1 d . . . . .
Sn2 Sn 0.73937(4) 0.78514(6) -0.11909(2) 0.0701(3) Uani 1 1 d . . . . .
Sn3 Sn 0.72929(4) 0.54265(6) 0.16769(2) 0.0737(3) Uani 1 1 d . . . . .
Sn4 Sn 0.80823(4) 0.55926(6) 0.04001(2) 0.0709(3) Uani 1 1 d . . . . .
Sn5 Sn 0.78329(4) 0.82647(6) 0.06988(2) 0.0676(3) Uani 1 1 d . . . . .
Sn6 Sn 0.77261(4) 0.70732(6) 0.16432(2) 0.0713(3) Uani 1 1 d . . . . .
Sn7 Sn 0.85919(3) 0.70460(6) 0.06643(2) 0.0686(3) Uani 1 1 d . . . . .
Sn8 Sn 0.71758(4) 0.81506(6) 0.12215(2) 0.0703(3) Uani 1 1 d . . . . .
Sn9 Sn 0.68916(4) 0.42918(6) 0.12317(2) 0.0781(3) Uani 1 1 d . . . . .
Sn10 Sn 0.85426(4) 0.55137(6) 0.10746(2) 0.0679(3) Uani 1 1 d . . . . .
Sn11 Sn 0.81785(4) 0.91147(6) -0.09630(2) 0.0685(3) Uani 1 1 d . . . . .
Sn12 Sn 0.74256(4) 0.43275(6) 0.07747(2) 0.0736(3) Uani 1 1 d . . . . .
Sn13 Sn 0.80122(4) 0.42197(6) 0.13115(2) 0.0758(3) Uani 1 1 d . . . . .
Sn14 Sn 0.70470(4) 0.95002(6) -0.10289(2) 0.0707(3) Uani 1 1 d . . . . .
Sn15 Sn 0.80193(4) 1.06741(6) -0.12572(2) 0.0736(3) Uani 1 1 d . . . . .
Sn16 Sn 0.86355(4) 0.57091(6) 0.17335(2) 0.0755(3) Uani 1 1 d . . . . .
Sn17 Sn 0.70768(4) 0.82956(6) 0.00805(2) 0.0787(3) Uani 1 1 d . . . . .
Sn18 Sn 0.62314(4) 0.71294(6) 0.09790(2) 0.0759(3) Uani 1 1 d . . . . .
Sn19 Sn 0.63419(4) 0.68130(7) 0.03300(2) 0.0757(3) Uani 1 1 d . . . . .
Sn20 Sn 0.71993(4) 0.65324(7) -0.00940(2) 0.0791(3) Uani 1 1 d . . . . .
Sn21 Sn 0.80853(4) 0.80140(6) -0.15658(2) 0.0776(3) Uani 1 1 d . . . . .
Sn22 Sn 0.63720(4) 0.50738(6) 0.07312(2) 0.0761(3) Uani 1 1 d . . . . .
Sn23 Sn 0.61042(4) 0.55543(7) 0.12314(2) 0.0836(3) Uani 1 1 d . . . . .
Sn24 Sn 0.67367(4) 0.83515(6) 0.05877(2) 0.0746(3) Uani 1 1 d . . . . .
Sn25 Sn 0.81479(4) 0.75602(7) 0.01257(2) 0.0759(3) Uani 1 1 d . . . . .
Sn26 Sn 0.69463(4) 0.52781(6) 0.02905(2) 0.0754(3) Uani 1 1 d . . . . .
Sn27 Sn 0.65116(4) 0.92650(7) -0.15682(2) 0.0791(3) Uani 1 1 d . . . . .
Sn28 Sn 0.65076(4) 0.71924(7) 0.16479(2) 0.0862(3) Uani 1 1 d . . . . .
Sn29 Sn 0.88113(4) 0.97211(7) -0.14577(2) 0.0809(3) Uani 1 1 d . . . . .
Sn30 Sn 0.77729(4) 1.08534(7) -0.18250(2) 0.0857(3) Uani 1 1 d . . . . .
Sn31 Sn 0.79568(4) 0.91511(7) -0.20110(2) 0.0879(4) Uani 1 1 d . . . . .
Sn32 Sn 0.68753(4) 0.97612(8) -0.20412(2) 0.0905(4) Uani 1 1 d . . . . .
Sn33 Sn 0.70350(4) 0.77217(7) -0.18627(2) 0.0862(3) Uani 1 1 d . . . . .
Sn34 Sn 0.67576(4) 1.10316(7) -0.15041(2) 0.0875(3) Uani 1 1 d . . . . .
Na1 Na 0.73329(18) 0.6283(3) 0.08370(9) 0.0651(13) Uani 1 1 d . . . . .
Na2 Na 0.7519(2) 0.8118(3) -0.04973(9) 0.0785(16) Uani 1 1 d . . . . .
O1 O 0.9878(5) 0.6817(9) 0.1667(3) 0.155(6) Uani 1 1 d . . . . .
O2 O 0.5973(6) 0.9387(8) 0.1561(3) 0.163(7) Uani 1 1 d . . . . .
O3 O 0.9309(4) 0.5983(6) 0.16390(18) 0.088(3) Uani 1 1 d . . . . .
O4 O 0.8534(3) 0.9843(5) -0.11549(15) 0.071(2) Uani 1 1 d . . . . .
O5 O 0.7448(3) 0.6205(5) 0.14491(14) 0.065(2) Uani 1 1 d . . . . .
O6 O 0.8058(3) 0.4676(5) 0.09959(14) 0.070(3) Uani 1 1 d . . . . .
O7 O 0.8332(3) 0.7593(5) 0.09206(14) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.7681(3) 0.9930(5) -0.10964(15) 0.073(3) Uani 1 1 d . . . . .
O9 O 0.6625(3) 0.5897(5) 0.05175(14) 0.067(2) Uani 1 1 d . . . . .
O10 O 0.7547(3) 0.5239(5) 0.05553(14) 0.068(2) Uani 1 1 d . . . . .
O11 O 0.8030(3) 0.6289(5) 0.11331(14) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.7984(3) 0.5794(6) 0.18624(14) 0.079(3) Uani 1 1 d . . . . .
O13 O 0.7056(3) 0.7652(5) 0.15398(15) 0.077(3) Uani 1 1 d . . . . .
O14 O 0.6968(3) 0.7037(5) 0.10870(14) 0.062(2) Uani 1 1 d . . . . .
O15 O 0.8287(3) 0.7958(5) 0.04737(15) 0.074(3) Uani 1 1 d . . . . .
O16 O 0.6223(3) 0.4573(6) 0.10372(16) 0.084(3) Uani 1 1 d . . . . .
O17 O 0.7514(3) 0.4561(5) 0.14773(15) 0.078(3) Uani 1 1 d . . . . .
O18 O 0.6402(3) 0.7390(5) 0.06517(16) 0.076(3) Uani 1 1 d . . . . .
O19 O 0.7036(3) 0.5042(5) 0.09648(14) 0.068(2) Uani 1 1 d . . . . .
O20 O 0.8417(3) 0.5960(5) 0.07351(15) 0.071(3) Uani 1 1 d . . . . .
O21 O 0.6637(3) 1.0115(5) -0.13031(15) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.6676(3) 0.5162(5) 0.14420(15) 0.075(3) Uani 1 1 d . . . . .
O23 O 0.6973(3) 0.8766(5) -0.13183(14) 0.070(2) Uani 1 1 d . . . . .
O24 O 0.7515(3) 0.5684(5) 0.01337(15) 0.076(3) Uani 1 1 d . . . . .
O25 O 0.8304(4) 0.9877(5) -0.06599(15) 0.079(3) Uani 1 1 d . . . . .
O26 O 0.7463(3) 0.7311(5) 0.01630(14) 0.067(2) Uani 1 1 d . . . . .
O27 O 0.8365(3) 0.6582(5) 0.03284(15) 0.070(2) Uani 1 1 d . . . . .
O28 O 0.7415(4) 0.3737(5) 0.10876(16) 0.084(3) Uani 1 1 d . . . . .
O29 O 0.8448(3) 0.5140(5) 0.14196(15) 0.071(2) Uani 1 1 d . . . . .
O30 O 0.6170(3) 0.6003(5) 0.09184(16) 0.074(3) Uani 1 1 d . . . . .
O31 O 0.7446(3) 0.7507(5) -0.15350(15) 0.077(3) Uani 1 1 d . . . . .
O32 O 0.7256(3) 0.8352(5) 0.08769(15) 0.068(2) Uani 1 1 d . . . . .
O33 O 0.8949(3) 0.6508(5) 0.11874(16) 0.073(3) Uani 1 1 d . . . . .
O34 O 0.8404(3) 0.6711(5) 0.15924(15) 0.071(2) Uani 1 1 d . . . . .
O35 O 0.6677(3) 0.6272(5) 0.00949(14) 0.075(3) Uani 1 1 d . . . . .
O36 O 0.6783(3) 0.4406(5) 0.05492(15) 0.077(3) Uani 1 1 d . . . . .
O37 O 0.7975(3) 0.8430(5) -0.12603(15) 0.076(3) Uani 1 1 d . . . . .
O38 O 0.7530(3) 0.9767(5) -0.18359(14) 0.071(3) Uani 1 1 d . . . . .
O39 O 0.7692(3) 0.8152(6) -0.18916(15) 0.083(3) Uani 1 1 d . . . . .
O40 O 0.7291(3) 0.8661(5) 0.04274(16) 0.079(3) Uani 1 1 d . . . . .
O41 O 0.7831(3) 0.7699(5) 0.13539(14) 0.067(2) Uani 1 1 d . . . . .
O42 O 0.7940(4) 0.7052(6) -0.10387(16) 0.082(3) Uani 1 1 d . . . . .
O43 O 0.8321(3) 1.0574(6) -0.15482(15) 0.078(3) Uani 1 1 d . . . . .
O44 O 0.7312(4) 0.9256(7) -0.22621(16) 0.097(3) Uani 1 1 d . . . . .
O45 O 0.8101(4) 0.8984(7) -0.04327(17) 0.098(4) Uani 1 1 d . . . . .
O46 O 0.6439(3) 0.8238(6) 0.10882(17) 0.084(3) Uani 1 1 d . . . . .
O47 O 0.7862(3) 0.6905(6) -0.01701(16) 0.088(3) Uani 1 1 d . . . . .
O48 O 0.7540(4) 0.7210(5) 0.06161(16) 0.086(3) Uani 1 1 d . . . . .
O49 O 0.6881(3) 0.7562(6) -0.02151(17) 0.084(3) Uani 1 1 d . . . . .
O50 O 0.6404(3) 0.8894(6) -0.09862(17) 0.087(3) Uani 1 1 d . . . . .
O51 O 0.6765(3) 0.8778(6) -0.18486(15) 0.082(3) Uani 1 1 d . . . . .
O52 O 0.6563(3) 0.7837(5) 0.02551(16) 0.076(3) Uani 1 1 d . . . . .
O53 O 0.6595(3) 1.0197(6) -0.17592(16) 0.084(3) Uani 1 1 d . . . . .
O54 O 0.6259(3) 0.6672(6) 0.13283(17) 0.085(3) Uani 1 1 d . . . . .
O55 O 0.7709(4) 0.7083(6) -0.06932(16) 0.088(3) Uani 1 1 d . . . . .
O56 O 0.7048(4) 0.6448(6) 0.18289(17) 0.087(3) Uani 1 1 d . . . . .
O57 O 0.8391(3) 0.8977(6) -0.16702(16) 0.085(3) Uani 1 1 d . . . . .
O59 O 0.7466(3) 1.0972(5) -0.15203(15) 0.078(3) Uani 1 1 d . . . . .
O60 O 0.7736(3) 0.8512(6) -0.00130(17) 0.087(3) Uani 1 1 d . . . . .
O61 O 0.6768(4) 0.8514(7) -0.06278(17) 0.093(3) Uani 1 1 d . . . . .
O62 O 0.8161(4) 1.0293(6) -0.20540(16) 0.088(3) Uani 1 1 d . . . . .
O64 O 0.7139(4) 1.0866(6) -0.20828(17) 0.101(4) Uani 1 1 d . . . . .
O65 O 0.6120(4) 0.8196(7) 0.1514(2) 0.104(4) Uani 1 1 d . . . . .
O66 O 0.6897(4) 0.7829(7) -0.22397(17) 0.105(4) Uani 1 1 d . . . . .
O67 O 0.7179(8) 0.7563(12) -0.2549(3) 0.223(9) Uani 1 1 d . U . . .
O68 O 0.9080(4) 1.0133(7) -0.17569(18) 0.104(4) Uani 1 1 d . . . . .
O93 O 0.9439(5) 1.1055(9) -0.1908(3) 0.160(6) Uani 1 1 d . . . . .
O101 O 0.6620(4) 1.1749(7) -0.1810(2) 0.106(4) Uani 1 1 d . . . . .
O102 O 0.6089(7) 1.2139(13) -0.2113(4) 0.231(9) Uani 1 1 d . U . . .
O105 O 0.8015(5) 0.5819(7) 0.23188(19) 0.114(4) Uani 1 1 d . . . . .
O106 O 0.7325(6) 0.6393(7) 0.2295(2) 0.125(5) Uani 1 1 d . . . . .
O107 O 0.7536(3) 0.8634(5) -0.09089(14) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.9308(5) 1.0726(9) -0.1325(3) 0.112(3) Uani 1 1 d . U . . .
N8 N 0.5945(7) 1.1189(11) -0.1609(4) 0.147(4) Uani 1 1 d . U . . .
C1 C 0.8946(7) 0.8113(10) 0.1405(3) 0.125(5) Uani 1 1 d D U . . .
H1A H 0.922652 0.785648 0.148387 0.149 Uiso 1 1 calc R U . . .
H1B H 0.902553 0.836761 0.126955 0.149 Uiso 1 1 calc R U . . .
C2 C 0.8835(7) 0.8692(11) 0.1567(4) 0.159(7) Uani 1 1 d D U . . .
H2A H 0.878075 0.845683 0.171108 0.191 Uiso 1 1 calc R U . . .
H2B H 0.855007 0.895022 0.149495 0.191 Uiso 1 1 calc R U . . .
C3 C 0.9231(7) 0.9257(12) 0.1628(4) 0.166(7) Uani 1 1 d D U . . .
H3A H 0.951753 0.900115 0.169965 0.200 Uiso 1 1 calc R U . . .
H3B H 0.928342 0.949993 0.148506 0.200 Uiso 1 1 calc R U . . .
C4 C 0.9111(9) 0.9823(13) 0.1793(5) 0.240(10) Uani 1 1 d D U . . .
H4A H 0.936269 1.017767 0.183030 0.360 Uiso 1 1 calc R U . . .
H4B H 0.882946 1.007909 0.172069 0.360 Uiso 1 1 calc R U . . .
H4C H 0.906306 0.958143 0.193480 0.360 Uiso 1 1 calc R U . . .
C5 C 0.6826(6) 0.7171(9) -0.1135(3) 0.112(4) Uani 1 1 d D U . . .
H5A H 0.680346 0.721178 -0.097022 0.134 Uiso 1 1 calc R U . . .
H5B H 0.654028 0.737956 -0.122689 0.134 Uiso 1 1 calc R U . . .
C6 C 0.6840(6) 0.6340(9) -0.1195(4) 0.130(5) Uani 1 1 d D U . . .
H6A H 0.708907 0.608856 -0.108776 0.156 Uiso 1 1 calc R U . . .
H6B H 0.688880 0.627205 -0.135533 0.156 Uiso 1 1 calc R U . . .
C7 C 0.6348(7) 0.6027(10) -0.1168(4) 0.162(6) Uani 1 1 d D U . . .
H7A H 0.631582 0.603829 -0.100385 0.194 Uiso 1 1 calc R U . . .
H7B H 0.609827 0.632480 -0.125948 0.194 Uiso 1 1 calc R U . . .
C8 C 0.6324(9) 0.5246(12) -0.1256(5) 0.232(10) Uani 1 1 d D U . . .
H8A H 0.602741 0.503053 -0.124276 0.348 Uiso 1 1 calc R U . . .
H8B H 0.635611 0.524330 -0.141844 0.348 Uiso 1 1 calc R U . . .
H8C H 0.657255 0.495824 -0.116411 0.348 Uiso 1 1 calc R U . . .
C9 C 0.7183(6) 0.4716(12) 0.1963(3) 0.131(5) Uani 1 1 d D U . . .
H9A H 0.730692 0.422233 0.194113 0.157 Uiso 1 1 calc R U . . .
H9B H 0.736009 0.491641 0.210982 0.157 Uiso 1 1 calc R U . . .
C10 C 0.6679(6) 0.4639(12) 0.1986(3) 0.147(6) Uani 1 1 d D U . . .
H10A H 0.649880 0.444348 0.183958 0.176 Uiso 1 1 calc R U . . .
H10B H 0.655476 0.512928 0.201250 0.176 Uiso 1 1 calc R U . . .
C11 C 0.6624(7) 0.4130(13) 0.2184(3) 0.161(6) Uani 1 1 d D U . . .
H11A H 0.681034 0.431845 0.233025 0.193 Uiso 1 1 calc R U . . .
H11B H 0.674000 0.363610 0.215582 0.193 Uiso 1 1 calc R U . . .
C12 C 0.6116(7) 0.4071(15) 0.2210(4) 0.201(9) Uani 1 1 d D U . . .
H12A H 0.609273 0.374141 0.233892 0.301 Uiso 1 1 calc R U . . .
H12B H 0.600195 0.455834 0.224148 0.301 Uiso 1 1 calc R U . . .
H12C H 0.593168 0.387662 0.206721 0.301 Uiso 1 1 calc R U . . .
C13 C 0.8526(9) 0.4691(13) 0.0323(4) 0.181(8) Uani 1 1 d D U . . .
H13A H 0.885153 0.484160 0.036573 0.217 Uiso 1 1 calc R U . . .
H13I H 0.848078 0.425586 0.041656 0.217 Uiso 1 1 calc R U . . .
C14 C 0.8421(9) 0.4491(15) 0.0074(4) 0.217(9) Uani 1 1 d D U . . .
H14A H 0.852800 0.489465 -0.001512 0.260 Uiso 1 1 calc R U . . .
H14B H 0.808285 0.445940 0.002452 0.260 Uiso 1 1 calc R U . . .
C15 C 0.8633(10) 0.3765(14) 0.0007(5) 0.230(9) Uani 1 1 d D U . . .
H15A H 0.848700 0.334619 0.007238 0.276 Uiso 1 1 calc R U . . .
H15B H 0.857086 0.371323 -0.016301 0.276 Uiso 1 1 calc R U . . .
C16 C 0.9142(9) 0.3746(18) 0.0096(6) 0.279(12) Uani 1 1 d D U . . .
H16A H 0.926685 0.328136 0.005207 0.419 Uiso 1 1 calc R U . . .
H16B H 0.928731 0.415522 0.003021 0.419 Uiso 1 1 calc R U . . .
H16C H 0.920355 0.378862 0.026532 0.419 Uiso 1 1 calc R U . . .
C17 C 0.8141(6) 0.9323(10) 0.0822(4) 0.122(6) Uani 1 1 d D U . . .
H17A H 0.795113 0.972441 0.074033 0.146 Uiso 1 1 calc R U . . .
H17B H 0.813891 0.937166 0.098915 0.146 Uiso 1 1 calc R U . . .
C18 C 0.8636(6) 0.9402(11) 0.0783(4) 0.148(6) Uani 1 1 d D U . . .
H18A H 0.882691 0.900069 0.086400 0.177 Uiso 1 1 calc R U . . .
H18B H 0.863914 0.936045 0.061581 0.177 Uiso 1 1 calc R U . . .
C19 C 0.8841(7) 1.0144(11) 0.0873(4) 0.172(7) Uani 1 1 d D U . . .
H19A H 0.879969 1.022418 0.103387 0.206 Uiso 1 1 calc R U . . .
H19B H 0.868733 1.054826 0.077541 0.206 Uiso 1 1 calc R U . . .
C20 C 0.9365(7) 1.0116(15) 0.0862(5) 0.230(10) Uani 1 1 d D U . . .
H20A H 0.951022 1.058167 0.091814 0.345 Uiso 1 1 calc R U . . .
H20B H 0.951193 0.971375 0.095905 0.345 Uiso 1 1 calc R U . . .
H20C H 0.940012 1.003622 0.070187 0.345 Uiso 1 1 calc R U . . .
C21 C 0.7974(7) 0.7682(8) 0.1959(3) 0.114(4) Uani 1 1 d D U . . .
H21A H 0.783128 0.747720 0.208428 0.137 Uiso 1 1 calc R U . . .
H21B H 0.831003 0.761285 0.200438 0.137 Uiso 1 1 calc R U . . .
C22 C 0.7869(7) 0.8515(9) 0.1938(3) 0.128(4) Uani 1 1 d D U . . .
H22A H 0.753260 0.859245 0.190942 0.154 Uiso 1 1 calc R U . . .
H22B H 0.798693 0.871705 0.180459 0.154 Uiso 1 1 calc R U . . .
C23 C 0.8094(8) 0.8920(9) 0.2160(3) 0.134(5) Uani 1 1 d D U . . .
H23A H 0.843072 0.883936 0.218976 0.160 Uiso 1 1 calc R U . . .
H23B H 0.797386 0.872322 0.229340 0.160 Uiso 1 1 calc R U . . .
C24 C 0.7990(9) 0.9757(9) 0.2134(4) 0.183(9) Uani 1 1 d D U . . .
H24A H 0.813439 1.001146 0.227628 0.274 Uiso 1 1 calc R U . . .
H24B H 0.811313 0.995132 0.200358 0.274 Uiso 1 1 calc R U . . .
H24C H 0.765732 0.983545 0.210699 0.274 Uiso 1 1 calc R U . . .
C25 C 0.9326(8) 0.7151(13) 0.0734(4) 0.167(7) Uani 1 1 d D U . . .
H25A H 0.939278 0.767506 0.076981 0.200 Uiso 1 1 calc R U . . .
H25B H 0.943807 0.687722 0.087900 0.200 Uiso 1 1 calc R U . . .
C26 C 0.9626(10) 0.6930(13) 0.0571(5) 0.216(9) Uani 1 1 d D U . . .
H26A H 0.994873 0.702269 0.064605 0.259 Uiso 1 1 calc R U . . .
H26B H 0.955603 0.725335 0.043348 0.259 Uiso 1 1 calc R U . . .
C27 C 0.9588(10) 0.6162(13) 0.0491(5) 0.217(9) Uani 1 1 d D U . . .
H27A H 0.928298 0.606852 0.039326 0.260 Uiso 1 1 calc R U . . .
H27B H 0.963407 0.582026 0.062367 0.260 Uiso 1 1 calc R U . . .
C28 C 0.9988(10) 0.6060(16) 0.0343(5) 0.267(11) Uani 1 1 d D U . . .
H28A H 0.998230 0.555635 0.028376 0.401 Uiso 1 1 calc R U . . .
H28B H 0.993857 0.640404 0.021237 0.401 Uiso 1 1 calc R U . . .
H28C H 1.028752 0.615728 0.044138 0.401 Uiso 1 1 calc R U . . .
C29 C 0.7305(9) 0.9290(11) 0.1358(4) 0.172(7) Uani 1 1 d D U . . .
H29A H 0.723637 0.931052 0.151621 0.207 Uiso 1 1 calc R U . . .
H29B H 0.763456 0.940613 0.137011 0.207 Uiso 1 1 calc R U . . .
C30 C 0.7022(9) 0.9865(13) 0.1210(4) 0.219(8) Uani 1 1 d D U . . .
H30B H 0.669308 0.972620 0.118033 0.262 Uiso 1 1 calc R U . . .
H30C H 0.712259 0.991190 0.106044 0.262 Uiso 1 1 calc R U . . .
C31 C 0.7096(10) 1.0631(12) 0.1350(5) 0.234(9) Uani 1 1 d D U . . .
H31C H 0.682290 1.095210 0.130902 0.281 Uiso 1 1 calc R U . . .
H31F H 0.716116 1.054863 0.151906 0.281 Uiso 1 1 calc R U . . .
C32 C 0.7520(11) 1.0966(16) 0.1266(6) 0.289(12) Uani 1 1 d D U . . .
H32D H 0.759667 1.144133 0.134130 0.433 Uiso 1 1 calc R U . . .
H32E H 0.778281 1.063324 0.130638 0.433 Uiso 1 1 calc R U . . .
H32F H 0.744741 1.103329 0.109811 0.433 Uiso 1 1 calc R U . . .
C33 C 0.6673(8) 0.3261(13) 0.1375(4) 0.175(8) Uani 1 1 d D U . . .
H33A H 0.694750 0.294718 0.142113 0.210 Uiso 1 1 calc R U . . .
H33B H 0.655545 0.338096 0.151649 0.210 Uiso 1 1 calc R U . . .
C34 C 0.6299(9) 0.2804(16) 0.1212(4) 0.216(9) Uani 1 1 d D U . . .
H34A H 0.625489 0.232901 0.128681 0.259 Uiso 1 1 calc R U . . .
H34B H 0.600343 0.307200 0.118682 0.259 Uiso 1 1 calc R U . . .
C35 C 0.6440(9) 0.2667(16) 0.0983(4) 0.207(9) Uani 1 1 d D U . . .
H35A H 0.671681 0.235199 0.100777 0.249 Uiso 1 1 calc R U . . .
H35B H 0.651899 0.313933 0.091815 0.249 Uiso 1 1 calc R U . . .
C36 C 0.6057(10) 0.2295(18) 0.0811(4) 0.266(12) Uani 1 1 d D U . . .
H36A H 0.616058 0.221442 0.066475 0.399 Uiso 1 1 calc R U . . .
H36B H 0.598191 0.182208 0.087377 0.399 Uiso 1 1 calc R U . . .
H36C H 0.578424 0.260883 0.078422 0.399 Uiso 1 1 calc R U . . .
C37 C 0.9193(8) 0.4938(13) 0.1067(5) 0.194(8) Uani 1 1 d D U . . .
H37A H 0.934220 0.517922 0.095037 0.233 Uiso 1 1 calc R U . . .
H37B H 0.939799 0.500405 0.121946 0.233 Uiso 1 1 calc R U . . .
C38 C 0.9161(8) 0.4137(14) 0.1015(5) 0.226(8) Uani 1 1 d D U . . .
H38A H 0.897352 0.405422 0.085890 0.271 Uiso 1 1 calc R U . . .
H38B H 0.901259 0.387904 0.112909 0.271 Uiso 1 1 calc R U . . .
C39 C 0.9670(8) 0.3832(15) 0.1027(5) 0.239(9) Uani 1 1 d D U . . .
H39A H 0.988528 0.423629 0.101172 0.286 Uiso 1 1 calc R U . . .
H39B H 0.978065 0.356953 0.117373 0.286 Uiso 1 1 calc R U . . .
C40 C 0.9621(11) 0.3307(19) 0.0820(5) 0.300(12) Uani 1 1 d D U . . .
H40A H 0.992064 0.309117 0.081341 0.450 Uiso 1 1 calc R U . . .
H40B H 0.940345 0.291613 0.083767 0.450 Uiso 1 1 calc R U . . .
H40C H 0.950730 0.357795 0.067685 0.450 Uiso 1 1 calc R U . . .
C41 C 0.8742(5) 0.8380(10) -0.0797(3) 0.107(4) Uani 1 1 d D U . . .
H41A H 0.862685 0.808023 -0.067989 0.129 Uiso 1 1 calc R U . . .
H41B H 0.881241 0.803887 -0.091613 0.129 Uiso 1 1 calc R U . . .
C42 C 0.9197(5) 0.8744(9) -0.0678(3) 0.115(4) Uani 1 1 d D U . . .
H42A H 0.914748 0.903066 -0.054180 0.138 Uiso 1 1 calc R U . . .
H42B H 0.930830 0.908116 -0.078648 0.138 Uiso 1 1 calc R U . . .
C43 C 0.9556(6) 0.8129(10) -0.0600(4) 0.135(6) Uani 1 1 d D U . . .
H43A H 0.944979 0.780117 -0.048714 0.162 Uiso 1 1 calc R U . . .
H43B H 0.959826 0.783166 -0.073523 0.162 Uiso 1 1 calc R U . . .
C44 C 1.0012(6) 0.8502(13) -0.0489(4) 0.183(9) Uani 1 1 d D U . . .
H44A H 1.024591 0.812612 -0.043845 0.274 Uiso 1 1 calc R U . . .
H44B H 1.011389 0.882337 -0.060270 0.274 Uiso 1 1 calc R U . . .
H44C H 0.996605 0.879301 -0.035564 0.274 Uiso 1 1 calc R U . . .
C45 C 0.7742(10) 0.3410(12) 0.0611(5) 0.207(9) Uani 1 1 d D U . . .
H45A H 0.773632 0.352583 0.044676 0.249 Uiso 1 1 calc R U . . .
H45B H 0.806687 0.335164 0.068932 0.249 Uiso 1 1 calc R U . . .
C46 C 0.7483(10) 0.2696(13) 0.0629(6) 0.244(10) Uani 1 1 d D U . . .
H46A H 0.716076 0.274583 0.054724 0.293 Uiso 1 1 calc R U . . .
H46B H 0.748315 0.258188 0.079332 0.293 Uiso 1 1 calc R U . . .
C47 C 0.7724(10) 0.2062(13) 0.0518(6) 0.261(10) Uani 1 1 d D U . . .
H47A H 0.801291 0.191025 0.062100 0.314 Uiso 1 1 calc R U . . .
H47B H 0.779231 0.221245 0.036681 0.314 Uiso 1 1 calc R U . . .
C48 C 0.7348(12) 0.1407(14) 0.0487(7) 0.311(13) Uani 1 1 d D U . . .
H48A H 0.746894 0.097906 0.041802 0.466 Uiso 1 1 calc R U . . .
H48B H 0.728318 0.127268 0.063894 0.466 Uiso 1 1 calc R U . . .
H48C H 0.706429 0.157253 0.038671 0.466 Uiso 1 1 calc R U . . .
C49 C 0.8431(9) 0.3269(13) 0.1439(5) 0.211(8) Uani 1 1 d D U . . .
H49A H 0.851838 0.300085 0.130780 0.253 Uiso 1 1 calc R U . . .
H49B H 0.871590 0.343061 0.154359 0.253 Uiso 1 1 calc R U . . .
C50 C 0.8156(9) 0.2767(16) 0.1569(5) 0.244(9) Uani 1 1 d D U . . .
H50C H 0.785155 0.265792 0.147255 0.293 Uiso 1 1 calc R U . . .
H50D H 0.810895 0.300318 0.171390 0.293 Uiso 1 1 calc R U . . .
C51 C 0.8446(12) 0.2035(13) 0.1624(5) 0.263(10) Uani 1 1 d D U . . .
H51C H 0.873707 0.206472 0.156617 0.316 Uiso 1 1 calc R U . . .
H51D H 0.826922 0.160420 0.155404 0.316 Uiso 1 1 calc R U . . .
C52 C 0.8542(13) 0.1986(19) 0.1900(5) 0.323(13) Uani 1 1 d D U . . .
H52D H 0.872159 0.154408 0.194960 0.484 Uiso 1 1 calc R U . . .
H52E H 0.871342 0.242027 0.196506 0.484 Uiso 1 1 calc R U . . .
H52F H 0.824897 0.196310 0.195301 0.484 Uiso 1 1 calc R U . . .
C53 C 0.6954(8) 1.0190(11) -0.0732(3) 0.143(5) Uani 1 1 d D U . . .
H53A H 0.662886 1.035112 -0.076164 0.171 Uiso 1 1 calc R U . . .
H53B H 0.699748 0.986840 -0.059440 0.171 Uiso 1 1 calc R U . . .
C54 C 0.7239(8) 1.0847(12) -0.0669(4) 0.170(6) Uani 1 1 d D U . . .
H54A H 0.722737 1.116625 -0.080631 0.204 Uiso 1 1 calc R U . . .
H54B H 0.756243 1.070338 -0.061141 0.204 Uiso 1 1 calc R U . . .
C55 C 0.7040(8) 1.1273(13) -0.0473(4) 0.193(7) Uani 1 1 d D U . . .
H55A H 0.675167 1.153462 -0.053758 0.231 Uiso 1 1 calc R U . . .
H55B H 0.698346 1.093361 -0.034979 0.231 Uiso 1 1 calc R U . . .
C56 C 0.7446(10) 1.1835(15) -0.0377(5) 0.256(11) Uani 1 1 d D U . . .
H56A H 0.736171 1.213219 -0.025295 0.384 Uiso 1 1 calc R U . . .
H56B H 0.772779 1.156091 -0.031656 0.384 Uiso 1 1 calc R U . . .
H56C H 0.749806 1.215660 -0.050269 0.384 Uiso 1 1 calc R U . . .
C57 C 0.8235(9) 1.1609(12) -0.1005(5) 0.181(7) Uani 1 1 d D U . . .
H57A H 0.798174 1.171396 -0.092216 0.218 Uiso 1 1 calc R U . . .
H57B H 0.850412 1.144973 -0.088867 0.218 Uiso 1 1 calc R U . . .
C58 C 0.8353(10) 1.2284(15) -0.1114(4) 0.213(7) Uani 1 1 d D U . . .
H58A H 0.808599 1.245305 -0.122928 0.255 Uiso 1 1 calc R U . . .
H58B H 0.861068 1.218962 -0.119458 0.255 Uiso 1 1 calc R U . . .
C59 C 0.8499(11) 1.2913(12) -0.0918(5) 0.236(8) Uani 1 1 d D U . . .
H59A H 0.874109 1.323049 -0.096026 0.283 Uiso 1 1 calc R U . . .
H59B H 0.823057 1.322292 -0.090662 0.283 Uiso 1 1 calc R U . . .
C60 C 0.8677(12) 1.2544(18) -0.0689(4) 0.266(11) Uani 1 1 d D U . . .
H60A H 0.876606 1.291764 -0.056919 0.399 Uiso 1 1 calc R U . . .
H60B H 0.843494 1.223328 -0.064754 0.399 Uiso 1 1 calc R U . . .
H60C H 0.894378 1.224082 -0.070100 0.399 Uiso 1 1 calc R U . . .
C61 C 0.8809(8) 0.4735(12) 0.1951(4) 0.176(7) Uani 1 1 d D U . . .
H61A H 0.863753 0.478071 0.207915 0.211 Uiso 1 1 calc R U . . .
H61B H 0.867480 0.431062 0.185705 0.211 Uiso 1 1 calc R U . . .
C62 C 0.9276(8) 0.4527(15) 0.2057(4) 0.216(7) Uani 1 1 d D U . . .
H62A H 0.942628 0.493197 0.215498 0.260 Uiso 1 1 calc R U . . .
H62B H 0.945656 0.442969 0.193479 0.260 Uiso 1 1 calc R U . . .
C63 C 0.9262(10) 0.3803(12) 0.2211(5) 0.231(8) Uani 1 1 d D U . . .
H63A H 0.894296 0.361971 0.219463 0.277 Uiso 1 1 calc R U . . .
H63B H 0.945359 0.341003 0.216209 0.277 Uiso 1 1 calc R U . . .
C64 C 0.9451(12) 0.4032(18) 0.2461(4) 0.291(12) Uani 1 1 d D U . . .
H64A H 0.945005 0.360794 0.256342 0.436 Uiso 1 1 calc R U . . .
H64B H 0.976601 0.421254 0.247397 0.436 Uiso 1 1 calc R U . . .
H64C H 0.925821 0.442106 0.250634 0.436 Uiso 1 1 calc R U . . .
C65 C 0.6713(6) 0.9268(11) -0.0082(3) 0.133(6) Uani 1 1 d D U . . .
H65A H 0.678176 0.968958 0.002486 0.160 Uiso 1 1 calc R U . . .
H65B H 0.682868 0.938707 -0.022430 0.160 Uiso 1 1 calc R U . . .
C66 C 0.6186(6) 0.9162(11) -0.0145(4) 0.147(6) Uani 1 1 d D U . . .
H66A H 0.606393 0.904678 -0.000352 0.176 Uiso 1 1 calc R U . . .
H66B H 0.611065 0.874863 -0.025421 0.176 Uiso 1 1 calc R U . . .
C67 C 0.5963(7) 0.9877(12) -0.0256(4) 0.174(7) Uani 1 1 d D U . . .
H67A H 0.603922 1.029343 -0.014739 0.209 Uiso 1 1 calc R U . . .
H67B H 0.607834 0.998915 -0.039889 0.209 Uiso 1 1 calc R U . . .
C68 C 0.5439(7) 0.9750(16) -0.0312(5) 0.242(11) Uani 1 1 d D U . . .
H68A H 0.528529 1.019244 -0.038249 0.362 Uiso 1 1 calc R U . . .
H68B H 0.536825 0.933658 -0.041886 0.362 Uiso 1 1 calc R U . . .
H68C H 0.532932 0.963945 -0.016852 0.362 Uiso 1 1 calc R U . . .
C69 C 0.5501(8) 0.7290(17) 0.0900(6) 0.239(10) Uani 1 1 d D U . . .
H69A H 0.538998 0.711793 0.073951 0.287 Uiso 1 1 calc R U . . .
H69B H 0.536364 0.696294 0.100239 0.287 Uiso 1 1 calc R U . . .
C70 C 0.5310(8) 0.8039(15) 0.0919(6) 0.270(11) Uani 1 1 d D U . . .
H70A H 0.537155 0.835616 0.079173 0.324 Uiso 1 1 calc R U . . .
H70B H 0.544887 0.826686 0.106808 0.324 Uiso 1 1 calc R U . . .
C71 C 0.4759(9) 0.7932(17) 0.0901(6) 0.277(11) Uani 1 1 d D U . . .
H71A H 0.465317 0.746207 0.082434 0.333 Uiso 1 1 calc R U . . .
H71B H 0.467624 0.794569 0.105553 0.333 Uiso 1 1 calc R U . . .
C72 C 0.4557(10) 0.859(2) 0.0753(6) 0.322(14) Uani 1 1 d D U . . .
H72A H 0.422097 0.857610 0.073184 0.483 Uiso 1 1 calc R U . . .
H72B H 0.467120 0.904525 0.083170 0.483 Uiso 1 1 calc R U . . .
H72C H 0.464832 0.856558 0.060240 0.483 Uiso 1 1 calc R U . . .
C73 C 0.5613(6) 0.6718(12) 0.0197(4) 0.163(7) Uani 1 1 d D U . . .
H73A H 0.556174 0.636013 0.006849 0.196 Uiso 1 1 calc R U . . .
H73B H 0.546142 0.652531 0.032082 0.196 Uiso 1 1 calc R U . . .
C74 C 0.5390(7) 0.7456(12) 0.0111(5) 0.192(8) Uani 1 1 d D U . . .
H74A H 0.553641 0.765740 -0.001378 0.230 Uiso 1 1 calc R U . . .
H74B H 0.542694 0.781636 0.023854 0.230 Uiso 1 1 calc R U . . .
C75 C 0.4866(7) 0.7297(13) 0.0016(5) 0.209(8) Uani 1 1 d D U . . .
H75A H 0.482867 0.689402 -0.009901 0.251 Uiso 1 1 calc R U . . .
H75B H 0.470996 0.715579 0.014365 0.251 Uiso 1 1 calc R U . . .
C76 C 0.4664(9) 0.8018(16) -0.0098(6) 0.277(12) Uani 1 1 d D U . . .
H76A H 0.433601 0.795149 -0.016016 0.416 Uiso 1 1 calc R U . . .
H76B H 0.470504 0.840966 0.001823 0.416 Uiso 1 1 calc R U . . .
H76C H 0.482307 0.814940 -0.022303 0.416 Uiso 1 1 calc R U . . .
C77 C 0.6997(7) 0.5896(10) -0.0418(3) 0.119(5) Uani 1 1 d D U . . .
H77A H 0.669493 0.566137 -0.042223 0.143 Uiso 1 1 calc R U . . .
H77B H 0.697104 0.622769 -0.055332 0.143 Uiso 1 1 calc R U . . .
C78 C 0.7370(7) 0.5295(11) -0.0430(3) 0.141(6) Uani 1 1 d D U . . .
H78A H 0.767071 0.553546 -0.042520 0.169 Uiso 1 1 calc R U . . .
H78B H 0.739752 0.497266 -0.029250 0.169 Uiso 1 1 calc R U . . .
C79 C 0.7252(8) 0.4835(12) -0.0646(3) 0.166(7) Uani 1 1 d D U . . .
H79A H 0.724743 0.514406 -0.078495 0.199 Uiso 1 1 calc R U . . .
H79B H 0.694414 0.461061 -0.065721 0.199 Uiso 1 1 calc R U . . .
C80 C 0.7629(9) 0.4218(13) -0.0633(4) 0.215(10) Uani 1 1 d D U . . .
H80A H 0.756010 0.391055 -0.077159 0.322 Uiso 1 1 calc R U . . .
H80B H 0.793097 0.444548 -0.062282 0.322 Uiso 1 1 calc R U . . .
H80C H 0.762892 0.391421 -0.049560 0.322 Uiso 1 1 calc R U . . .
C81 C 0.8580(9) 0.7153(15) -0.1514(5) 0.211(9) Uani 1 1 d D U . . .
H81A H 0.883585 0.729452 -0.138792 0.253 Uiso 1 1 calc R U . . .
H81B H 0.843569 0.670638 -0.146411 0.253 Uiso 1 1 calc R U . . .
C82 C 0.8777(10) 0.6968(17) -0.1731(5) 0.251(10) Uani 1 1 d D U . . .
H82A H 0.893139 0.740084 -0.178319 0.301 Uiso 1 1 calc R U . . .
H82B H 0.853084 0.680321 -0.185879 0.301 Uiso 1 1 calc R U . . .
C83 C 0.9135(11) 0.6328(17) -0.1652(5) 0.275(10) Uani 1 1 d D U . . .
H83A H 0.897669 0.587673 -0.161536 0.330 Uiso 1 1 calc R U . . .
H83B H 0.936352 0.647448 -0.151414 0.330 Uiso 1 1 calc R U . . .
C84 C 0.9370(12) 0.620(2) -0.1867(6) 0.384(13) Uani 1 1 d D U . . .
H84A H 0.959866 0.581303 -0.183212 0.576 Uiso 1 1 calc R U . . .
H84B H 0.913638 0.606597 -0.200094 0.576 Uiso 1 1 calc R U . . .
H84C H 0.952043 0.665943 -0.190045 0.576 Uiso 1 1 calc DR U . . .
C85 C 0.5702(5) 0.4809(11) 0.0505(3) 0.119(5) Uani 1 1 d D U . . .
H85A H 0.568296 0.506492 0.035523 0.142 Uiso 1 1 calc R U . . .
H85B H 0.568903 0.427466 0.047361 0.142 Uiso 1 1 calc R U . . .
C86 C 0.5284(5) 0.5027(11) 0.0610(3) 0.123(5) Uani 1 1 d D U . . .
H86A H 0.529531 0.555921 0.064478 0.148 Uiso 1 1 calc R U . . .
H86B H 0.529097 0.475734 0.075652 0.148 Uiso 1 1 calc R U . . .
C87 C 0.4829(5) 0.4841(13) 0.0435(3) 0.140(6) Uani 1 1 d D U . . .
H87A H 0.481623 0.511230 0.028803 0.168 Uiso 1 1 calc R U . . .
H87B H 0.481104 0.430899 0.040060 0.168 Uiso 1 1 calc R U . . .
C88 C 0.4422(6) 0.5083(15) 0.0555(4) 0.194(10) Uani 1 1 d D U . . .
H88A H 0.412866 0.497827 0.045243 0.291 Uiso 1 1 calc R U . . .
H88B H 0.444014 0.481112 0.070009 0.291 Uiso 1 1 calc R U . . .
H88C H 0.444531 0.561008 0.058813 0.291 Uiso 1 1 calc R U . . .
C89 C 0.5425(8) 0.5390(12) 0.1313(4) 0.170(7) Uani 1 1 d D U . . .
H89A H 0.542470 0.559876 0.146764 0.205 Uiso 1 1 calc R U . . .
H89B H 0.520013 0.567301 0.120009 0.205 Uiso 1 1 calc R U . . .
C90 C 0.5254(10) 0.4578(13) 0.1311(4) 0.219(8) Uani 1 1 d D U . . .
H90A H 0.491514 0.456638 0.129027 0.262 Uiso 1 1 calc R U . . .
H90B H 0.534462 0.430787 0.118072 0.262 Uiso 1 1 calc R U . . .
C91 C 0.5466(10) 0.4224(13) 0.1536(4) 0.224(8) Uani 1 1 d D U . . .
H91A H 0.541243 0.453316 0.166684 0.269 Uiso 1 1 calc R U . . .
H91B H 0.580215 0.417462 0.154698 0.269 Uiso 1 1 calc R U . . .
C92 C 0.5245(11) 0.3445(14) 0.1551(5) 0.262(12) Uani 1 1 d D U . . .
H92A H 0.538169 0.321113 0.169777 0.393 Uiso 1 1 calc R U . . .
H92B H 0.491313 0.349785 0.154185 0.393 Uiso 1 1 calc R U . . .
H92C H 0.530168 0.314038 0.142235 0.393 Uiso 1 1 calc R U . . .
C93 C 0.6232(12) 0.9227(15) 0.0582(6) 0.275(12) Uani 1 1 d D U . . .
H93A H 0.597768 0.917269 0.044699 0.330 Uiso 1 1 calc DR U . . .
H93C H 0.610424 0.922382 0.072480 0.330 Uiso 1 1 calc R U . . .
C94 C 0.6498(8) 0.993(2) 0.0563(7) 0.304(12) Uani 1 1 d D U . . .
H94A H 0.672287 0.984118 0.046201 0.365 Uiso 1 1 calc R U . . .
H94D H 0.666923 1.006444 0.071849 0.365 Uiso 1 1 calc R U . . .
C95 C 0.6169(13) 1.0559(17) 0.0464(6) 0.323(12) Uani 1 1 d D U . . .
H95A H 0.633301 1.103420 0.048660 0.387 Uiso 1 1 calc R U . . .
H95C H 0.605777 1.048541 0.029581 0.387 Uiso 1 1 calc R U . . .
C96 C 0.5754(11) 1.0559(19) 0.0593(7) 0.359(15) Uani 1 1 d D U . . .
H96A H 0.554223 1.095598 0.053265 0.538 Uiso 1 1 calc R U . . .
H96B H 0.559383 1.008780 0.056872 0.538 Uiso 1 1 calc DR U . . .
H96C H 0.586803 1.063450 0.075879 0.538 Uiso 1 1 calc R U . . .
C97 C 0.8801(6) 0.7889(10) 0.0016(3) 0.111(5) Uani 1 1 d D U . . .
H97A H 0.900529 0.745588 0.002540 0.134 Uiso 1 1 calc R U . . .
H97B H 0.872973 0.804918 -0.014750 0.134 Uiso 1 1 calc R U . . .
C98 C 0.9059(6) 0.8511(11) 0.0163(3) 0.132(5) Uani 1 1 d D U . . .
H98A H 0.913525 0.835627 0.032731 0.158 Uiso 1 1 calc R U . . .
H98B H 0.886099 0.895117 0.015309 0.158 Uiso 1 1 calc R U . . .
C99 C 0.9508(6) 0.8700(12) 0.0076(3) 0.147(6) Uani 1 1 d D U . . .
H99A H 0.943243 0.891432 -0.008084 0.176 Uiso 1 1 calc R U . . .
H99B H 0.969105 0.824921 0.006903 0.176 Uiso 1 1 calc R U . . .
C100 C 0.9785(7) 0.9255(14) 0.0246(4) 0.201(10) Uani 1 1 d D U . . .
H10C H 1.006943 0.938087 0.019346 0.301 Uiso 1 1 calc R U . . .
H10D H 0.960162 0.969995 0.025110 0.301 Uiso 1 1 calc R U . . .
H10E H 0.985931 0.903724 0.040044 0.301 Uiso 1 1 calc R U . . .
C101 C 0.6611(10) 0.4549(12) 0.0020(4) 0.192(8) Uani 1 1 d D U . . .
H10F H 0.627632 0.457603 0.001584 0.231 Uiso 1 1 calc R U . . .
H10X H 0.666511 0.474461 -0.012942 0.231 Uiso 1 1 calc R U . . .
C102 C 0.6745(10) 0.3750(13) 0.0032(4) 0.218(9) Uani 1 1 d D U . . .
H10G H 0.668641 0.352748 0.017656 0.262 Uiso 1 1 calc R U . . .
H10H H 0.707539 0.369619 0.002763 0.262 Uiso 1 1 calc R U . . .
C103 C 0.6440(12) 0.3357(13) -0.0187(4) 0.235(9) Uani 1 1 d D U . . .
H10I H 0.613624 0.359777 -0.022962 0.282 Uiso 1 1 calc R U . . .
H10Y H 0.659500 0.337396 -0.032142 0.282 Uiso 1 1 calc R U . . .
C104 C 0.6388(12) 0.2568(14) -0.0110(5) 0.292(12) Uani 1 1 d D U . . .
H10J H 0.620267 0.229150 -0.023742 0.438 Uiso 1 1 calc R U . . .
H10K H 0.669225 0.234180 -0.006785 0.438 Uiso 1 1 calc R U . . .
H10L H 0.623643 0.256417 0.002336 0.438 Uiso 1 1 calc R U . . .
C105 C 0.5796(6) 0.8891(14) -0.1587(4) 0.158(6) Uani 1 1 d D U . . .
H10M H 0.579060 0.835172 -0.156728 0.189 Uiso 1 1 calc R U . . .
H10N H 0.566697 0.912007 -0.146126 0.189 Uiso 1 1 calc R U . . .
C106 C 0.5506(6) 0.9105(15) -0.1823(4) 0.170(6) Uani 1 1 d D U . . .
H10O H 0.563070 0.886595 -0.194856 0.204 Uiso 1 1 calc R U . . .
H10P H 0.551818 0.964321 -0.184438 0.204 Uiso 1 1 calc R U . . .
C107 C 0.5000(7) 0.8860(16) -0.1834(4) 0.199(8) Uani 1 1 d D U . . .
H10Q H 0.487695 0.906306 -0.170224 0.239 Uiso 1 1 calc R U . . .
H10R H 0.497603 0.831804 -0.183150 0.239 Uiso 1 1 calc R U . . .
C108 C 0.4730(8) 0.9184(18) -0.2073(5) 0.266(10) Uani 1 1 d D U . . .
H10S H 0.440481 0.905211 -0.209366 0.399 Uiso 1 1 calc R U . . .
H10T H 0.476119 0.971905 -0.207221 0.399 Uiso 1 1 calc R U . . .
H10U H 0.485957 0.897925 -0.220056 0.399 Uiso 1 1 calc R U . . .
C109 C 0.5931(8) 0.6704(13) 0.1804(3) 0.158(5) Uani 1 1 d D U . . .
H10V H 0.563549 0.693342 0.173154 0.190 Uiso 1 1 calc R U . . .
H10W H 0.590872 0.617118 0.177153 0.190 Uiso 1 1 calc R U . . .
C110 C 0.6019(8) 0.6832(14) 0.2063(3) 0.178(5) Uani 1 1 d D U . . .
H11C H 0.603575 0.736559 0.209473 0.214 Uiso 1 1 calc R U . . .
H11I H 0.631755 0.661167 0.213441 0.214 Uiso 1 1 calc R U . . .
C111 C 0.5621(8) 0.6479(17) 0.2176(4) 0.218(7) Uani 1 1 d D U . . .
H11D H 0.556037 0.596101 0.212886 0.261 Uiso 1 1 calc R U . . .
H11E H 0.533221 0.676421 0.213980 0.261 Uiso 1 1 calc R U . . .
C112 C 0.5872(10) 0.6553(19) 0.2452(4) 0.263(11) Uani 1 1 d D U . . .
H11F H 0.566840 0.635472 0.254962 0.395 Uiso 1 1 calc R U . . .
H11G H 0.616110 0.627686 0.247931 0.395 Uiso 1 1 calc R U . . .
H11H H 0.593565 0.707050 0.249011 0.395 Uiso 1 1 calc R U . . .
C113 C 0.9357(6) 0.8929(11) -0.1325(4) 0.135(5) Uani 1 1 d D U . . .
H11J H 0.952633 0.910477 -0.117335 0.162 Uiso 1 1 calc R U . . .
H11K H 0.921292 0.845380 -0.129845 0.162 Uiso 1 1 calc R U . . .
C114 C 0.9695(7) 0.8802(12) -0.1482(4) 0.162(6) Uani 1 1 d D U . . .
H14E H 0.984874 0.926870 -0.150762 0.195 Uiso 1 1 calc R U . . .
H14F H 0.953353 0.861516 -0.163352 0.195 Uiso 1 1 calc R U . . .
C115 C 1.0065(8) 0.8221(14) -0.1364(4) 0.182(7) Uani 1 1 d D U . . .
H15E H 1.030076 0.845217 -0.124336 0.219 Uiso 1 1 calc R U . . .
H15F H 0.991864 0.781162 -0.129411 0.219 Uiso 1 1 calc R U . . .
C116 C 1.0276(10) 0.7953(16) -0.1576(5) 0.261(11) Uani 1 1 d D U . . .
H16G H 1.051339 0.758418 -0.152419 0.392 Uiso 1 1 calc R U . . .
H16H H 1.003281 0.773653 -0.169351 0.392 Uiso 1 1 calc R U . . .
H16I H 1.041144 0.837123 -0.164322 0.392 Uiso 1 1 calc R U . . .
C117 C 0.7898(8) 1.2018(12) -0.1877(4) 0.177(7) Uani 1 1 d D U . . .
H11L H 0.779668 1.213743 -0.204295 0.212 Uiso 1 1 calc R U . . .
H11M H 0.770936 1.231223 -0.178900 0.212 Uiso 1 1 calc R U . . .
C118 C 0.8390(8) 1.2234(12) -0.1803(5) 0.199(7) Uani 1 1 d D U . . .
H11T H 0.857360 1.204760 -0.191474 0.239 Uiso 1 1 calc R U . . .
H11U H 0.851734 1.202994 -0.164876 0.239 Uiso 1 1 calc R U . . .
C119 C 0.8401(9) 1.3126(12) -0.1796(5) 0.226(8) Uani 1 1 d D U . . .
H11V H 0.809020 1.333047 -0.185075 0.271 Uiso 1 1 calc R U . . .
H11W H 0.851973 1.330407 -0.163731 0.271 Uiso 1 1 calc R U . . .
C120 C 0.8721(12) 1.3341(16) -0.1957(6) 0.300(12) Uani 1 1 d D U . . .
H12G H 0.874555 1.387702 -0.196183 0.450 Uiso 1 1 calc R U . . .
H12H H 0.902592 1.312996 -0.190095 0.450 Uiso 1 1 calc R U . . .
H12I H 0.859920 1.315618 -0.211299 0.450 Uiso 1 1 calc R U . . .
C121 C 0.8277(13) 0.882(3) -0.2313(7) 0.379(14) Uani 1 1 d D U . . .
H12J H 0.806828 0.852060 -0.242744 0.454 Uiso 1 1 calc R U . . .
H12Q H 0.839136 0.924593 -0.238932 0.454 Uiso 1 1 calc R U . . .
C122 C 0.8649(16) 0.839(2) -0.2176(5) 0.390(14) Uani 1 1 d D U . . .
H12K H 0.852054 0.794339 -0.211597 0.467 Uiso 1 1 calc R U . . .
H12L H 0.880705 0.868080 -0.204329 0.467 Uiso 1 1 calc R U . . .
C123 C 0.9008(12) 0.816(2) -0.2336(9) 0.414(14) Uani 1 1 d D U . . .
H12M H 0.893448 0.839649 -0.248879 0.497 Uiso 1 1 calc R U . . .
H12Z H 0.932623 0.828456 -0.226077 0.497 Uiso 1 1 calc R U . . .
C124 C 0.8946(14) 0.729(2) -0.2359(7) 0.437(15) Uani 1 1 d D U . . .
H12N H 0.915492 0.709636 -0.245478 0.656 Uiso 1 1 calc R U . . .
H12O H 0.901729 0.706599 -0.220538 0.656 Uiso 1 1 calc DR U . . .
H12P H 0.862852 0.717707 -0.243166 0.656 Uiso 1 1 calc R U . . .
C125 C 0.6221(11) 0.994(2) -0.2289(5) 0.276(11) Uani 1 1 d D U . . .
H12D H 0.596296 0.994784 -0.220412 0.331 Uiso 1 1 calc R U . . .
H12E H 0.623022 1.041520 -0.236727 0.331 Uiso 1 1 calc R U . . .
C126 C 0.6147(10) 0.9342(17) -0.2462(6) 0.303(12) Uani 1 1 d D U . . .
H26E H 0.605915 0.888160 -0.239254 0.363 Uiso 1 1 calc R U . . .
H26F H 0.643007 0.925164 -0.252365 0.363 Uiso 1 1 calc R U . . .
C127 C 0.5727(12) 0.962(2) -0.2670(5) 0.307(12) Uani 1 1 d D U . . .
H27E H 0.568336 1.016091 -0.266399 0.369 Uiso 1 1 calc R U . . .
H27F H 0.578597 0.948783 -0.282486 0.369 Uiso 1 1 calc R U . . .
C128 C 0.5315(10) 0.921(2) -0.2614(7) 0.334(13) Uani 1 1 d D U . . .
H28G H 0.503937 0.933208 -0.272786 0.501 Uiso 1 1 calc R U . . .
H28H H 0.537139 0.867865 -0.261860 0.501 Uiso 1 1 calc R U . . .
H28I H 0.526970 0.934563 -0.245919 0.501 Uiso 1 1 calc R U . . .
C129 C 0.6442(7) 0.7105(14) -0.1811(4) 0.163(6) Uani 1 1 d D U . . .
H12F H 0.654635 0.660958 -0.175484 0.196 Uiso 1 1 calc R U . . .
H12R H 0.631509 0.734581 -0.168598 0.196 Uiso 1 1 calc R U . . .
C130 C 0.6062(8) 0.7017(17) -0.2015(4) 0.215(8) Uani 1 1 d D U . . .
H13B H 0.618586 0.683648 -0.214875 0.258 Uiso 1 1 calc R U . . .
H13C H 0.591100 0.749567 -0.205607 0.258 Uiso 1 1 calc R U . . .
C131 C 0.5699(8) 0.6443(15) -0.1950(5) 0.228(8) Uani 1 1 d D U . . .
H13D H 0.578445 0.593090 -0.197894 0.274 Uiso 1 1 calc R U . . .
H13E H 0.566286 0.649438 -0.178750 0.274 Uiso 1 1 calc R U . . .
C132 C 0.5250(8) 0.6693(19) -0.2126(6) 0.285(12) Uani 1 1 d D U . . .
H13F H 0.499118 0.638047 -0.210536 0.427 Uiso 1 1 calc R U . . .
H13G H 0.517998 0.720452 -0.209489 0.427 Uiso 1 1 calc R U . . .
H13H H 0.530032 0.664686 -0.228435 0.427 Uiso 1 1 calc R U . . .
C133 C 0.6871(8) 1.1922(12) -0.1252(4) 0.170(6) Uani 1 1 d D U . . .
H13R H 0.696209 1.169780 -0.109690 0.204 Uiso 1 1 calc R U . . .
H13S H 0.713711 1.221005 -0.128086 0.204 Uiso 1 1 calc R U . . .
C134 C 0.6494(8) 1.2447(15) -0.1240(4) 0.211(7) Uani 1 1 d D U . . .
H13J H 0.622561 1.217758 -0.120528 0.254 Uiso 1 1 calc R U . . .
H13K H 0.639875 1.268922 -0.139240 0.254 Uiso 1 1 calc R U . . .
C135 C 0.6650(8) 1.3050(14) -0.1048(5) 0.221(8) Uani 1 1 d D U . . .
H13L H 0.685563 1.283621 -0.091190 0.265 Uiso 1 1 calc R U . . .
H13M H 0.681172 1.345865 -0.110920 0.265 Uiso 1 1 calc R U . . .
C136 C 0.6185(10) 1.3321(17) -0.0984(6) 0.281(12) Uani 1 1 d D U . . .
H13N H 0.624977 1.369988 -0.086411 0.421 Uiso 1 1 calc R U . . .
H13O H 0.598637 1.352380 -0.112148 0.421 Uiso 1 1 calc R U . . .
H13P H 0.602995 1.290594 -0.092562 0.421 Uiso 1 1 calc R U . . .
C137 C 0.9561(8) 0.6531(13) 0.1745(3) 0.122(4) Uani 1 1 d D U . . .
C138 C 0.9438(5) 0.6825(8) 0.19635(18) 0.128(5) Uani 1 1 d DG U . . .
C139 C 0.9689(4) 0.7384(8) 0.2100(3) 0.136(5) Uani 1 1 d G U . . .
H13Q H 0.993802 0.761858 0.204967 0.163 Uiso 1 1 calc R U . . .
C140 C 0.9569(5) 0.7591(6) 0.2313(2) 0.142(5) Uani 1 1 d G U . . .
H14G H 0.973713 0.796525 0.240457 0.170 Uiso 1 1 calc R U . . .
C141 C 0.9197(5) 0.7240(8) 0.23888(18) 0.139(5) Uani 1 1 d G U . . .
H14H H 0.911685 0.737944 0.253105 0.166 Uiso 1 1 calc R U . . .
C142 C 0.8946(4) 0.6682(7) 0.2252(2) 0.131(4) Uani 1 1 d G U . . .
H14I H 0.869747 0.644697 0.230263 0.157 Uiso 1 1 calc R U . . .
N1 N 0.9066(5) 0.6474(6) 0.2039(2) 0.128(4) Uani 1 1 d G U . . .
C143 C 0.9308(8) 1.0748(13) -0.1742(4) 0.121(4) Uani 1 1 d . U . . .
C144 C 0.9452(7) 1.1095(12) -0.1495(4) 0.114(4) Uani 1 1 d . U . . .
C145 C 0.9695(7) 1.1739(12) -0.1464(4) 0.117(4) Uani 1 1 d . U . . .
H14J H 0.978836 1.198621 -0.158899 0.140 Uiso 1 1 calc R U . . .
C146 C 0.9800(7) 1.2015(12) -0.1235(4) 0.123(4) Uani 1 1 d . U . . .
H14K H 0.996260 1.246475 -0.120671 0.147 Uiso 1 1 calc R U . . .
C147 C 0.9676(7) 1.1655(12) -0.1054(4) 0.122(4) Uani 1 1 d . U . . .
H14L H 0.975971 1.183528 -0.090013 0.146 Uiso 1 1 calc R U . . .
C148 C 0.9412(7) 1.0985(13) -0.1104(4) 0.132(4) Uani 1 1 d . U . . .
H14M H 0.931119 1.072666 -0.098345 0.159 Uiso 1 1 calc R U . . .
C149 C 0.8370(4) 0.6427(7) -0.0722(2) 0.115(4) Uani 1 1 d DG U . . .
C150 C 0.8654(5) 0.6068(8) -0.08557(16) 0.131(4) Uani 1 1 d G U . . .
H15G H 0.858693 0.610512 -0.101941 0.158 Uiso 1 1 calc R U . . .
C151 C 0.9039(5) 0.5655(7) -0.0745(2) 0.144(5) Uani 1 1 d G U . . .
H15H H 0.922927 0.541537 -0.083408 0.173 Uiso 1 1 calc R U . . .
C152 C 0.9139(4) 0.5600(7) -0.0500(3) 0.148(5) Uani 1 1 d G U . . .
H15I H 0.939693 0.532366 -0.042579 0.178 Uiso 1 1 calc R U . . .
C153 C 0.8855(5) 0.5958(8) -0.03665(17) 0.138(5) Uani 1 1 d G U . . .
H15J H 0.892224 0.592172 -0.020283 0.166 Uiso 1 1 calc R U . . .
N3 N 0.8470(4) 0.6372(7) -0.0478(2) 0.124(4) Uani 1 1 d G U . . .
C154 C 0.7966(6) 0.6912(10) -0.0824(3) 0.105(4) Uani 1 1 d D U . . .
C155 C 0.6446(6) 0.8529(10) -0.0792(3) 0.097(4) Uani 1 1 d D U . . .
C156 C 0.6023(4) 0.8075(6) -0.0784(2) 0.106(4) Uani 1 1 d DG U . . .
N4 N 0.6072(3) 0.7583(7) -0.05946(18) 0.114(4) Uani 1 1 d G U . . .
C157 C 0.5705(4) 0.7111(6) -0.05696(19) 0.124(4) Uani 1 1 d G U . . .
H15K H 0.573738 0.678201 -0.044279 0.149 Uiso 1 1 calc R U . . .
C158 C 0.5288(4) 0.7132(7) -0.0734(2) 0.134(5) Uani 1 1 d G U . . .
H15L H 0.504148 0.681688 -0.071756 0.160 Uiso 1 1 calc R U . . .
C159 C 0.5239(3) 0.7625(8) -0.0924(2) 0.136(5) Uani 1 1 d G U . . .
H15M H 0.495961 0.763870 -0.103399 0.163 Uiso 1 1 calc R U . . .
C160 C 0.5606(4) 0.8096(7) -0.09488(18) 0.119(4) Uani 1 1 d G U . . .
H16J H 0.557364 0.842566 -0.107565 0.143 Uiso 1 1 calc R U . . .
C161 C 0.8245(7) 0.9592(11) -0.0463(3) 0.115(4) Uani 1 1 d D U . . .
C162 C 0.8358(5) 1.0123(7) -0.02639(18) 0.135(4) Uani 1 1 d DG U . . .
C163 C 0.8670(5) 1.0717(8) -0.0255(2) 0.144(5) Uani 1 1 d G U . . .
H16K H 0.880382 1.082585 -0.038517 0.173 Uiso 1 1 calc R U . . .
C164 C 0.8784(5) 1.1147(7) -0.0051(3) 0.157(5) Uani 1 1 d G U . . .
H16L H 0.899265 1.154430 -0.004547 0.188 Uiso 1 1 calc R U . . .
C165 C 0.8584(5) 1.0984(8) 0.0143(2) 0.155(5) Uani 1 1 d G U . . .
H16M H 0.866003 1.127237 0.027931 0.186 Uiso 1 1 calc R U . . .
C166 C 0.8272(5) 1.0391(8) 0.01342(18) 0.149(5) Uani 1 1 d G U . . .
H16N H 0.813858 1.028199 0.026440 0.179 Uiso 1 1 calc R U . . .
N5 N 0.8159(4) 0.9961(6) -0.0069(2) 0.132(4) Uani 1 1 d G U . . .
C167 C 0.6151(7) 0.8803(14) 0.1632(3) 0.119(5) Uani 1 1 d D U . . .
C168 C 0.6423(4) 0.8784(8) 0.18827(17) 0.123(4) Uani 1 1 d DG U . . .
C169 C 0.6456(5) 0.9383(6) 0.2039(3) 0.131(4) Uani 1 1 d G U . . .
H16O H 0.630728 0.983305 0.199032 0.157 Uiso 1 1 calc R U . . .
C170 C 0.6711(5) 0.9309(7) 0.2267(2) 0.138(5) Uani 1 1 d G U . . .
H17C H 0.673348 0.970996 0.237148 0.166 Uiso 1 1 calc R U . . .
C171 C 0.6934(4) 0.8636(8) 0.23394(17) 0.132(4) Uani 1 1 d G U . . .
H17D H 0.710465 0.858711 0.249222 0.158 Uiso 1 1 calc R U . . .
C172 C 0.6901(4) 0.8037(6) 0.2183(2) 0.129(4) Uani 1 1 d G U . . .
H17E H 0.704964 0.758736 0.223179 0.155 Uiso 1 1 calc R U . . .
N6 N 0.6645(4) 0.8111(6) 0.1955(2) 0.121(3) Uani 1 1 d G U . . .
C173 C 0.7070(8) 0.7377(11) -0.2355(4) 0.139(5) Uani 1 1 d D U . . .
C174 C 0.7313(5) 0.6683(7) -0.2252(2) 0.136(5) Uani 1 1 d DG U . . .
C175 C 0.7481(5) 0.6088(9) -0.23670(16) 0.140(5) Uani 1 1 d G U . . .
H17F H 0.746632 0.610837 -0.252919 0.168 Uiso 1 1 calc R U . . .
C176 C 0.7672(5) 0.5464(7) -0.2240(3) 0.144(5) Uani 1 1 d G U . . .
H17G H 0.778421 0.506691 -0.231681 0.173 Uiso 1 1 calc R U . . .
C177 C 0.7694(5) 0.5435(7) -0.1997(2) 0.138(5) Uani 1 1 d G U . . .
H17H H 0.782119 0.501707 -0.191218 0.166 Uiso 1 1 calc R U . . .
C178 C 0.7525(5) 0.6029(8) -0.18821(16) 0.139(5) Uani 1 1 d G U . . .
H17I H 0.754027 0.600870 -0.171992 0.166 Uiso 1 1 calc R U . . .
N7 N 0.7335(4) 0.6653(7) -0.2009(2) 0.127(4) Uani 1 1 d G U . . .
C179 C 0.6206(10) 1.1846(15) -0.1914(5) 0.149(5) Uani 1 1 d . U . . .
C180 C 0.5816(10) 1.1557(15) -0.1806(5) 0.152(5) Uani 1 1 d . U . . .
C181 C 0.5356(9) 1.1638(14) -0.1919(5) 0.158(5) Uani 1 1 d . U . . .
H18E H 0.526496 1.186116 -0.206632 0.189 Uiso 1 1 calc R U . . .
C182 C 0.5044(9) 1.1343(14) -0.1787(5) 0.161(5) Uani 1 1 d . U . . .
H18F H 0.472585 1.138581 -0.185071 0.194 Uiso 1 1 calc R U . . .
C183 C 0.5161(9) 1.1002(14) -0.1574(5) 0.156(5) Uani 1 1 d . U . . .
H18G H 0.493759 1.083096 -0.149153 0.187 Uiso 1 1 calc R U . . .
C184 C 0.5639(9) 1.0926(14) -0.1489(4) 0.151(5) Uani 1 1 d . U . . .
H18H H 0.574390 1.068723 -0.134554 0.181 Uiso 1 1 calc R U . . .
C185 C 0.7721(10) 0.6205(16) 0.2388(3) 0.142(5) Uani 1 1 d D U . . .
C186 C 0.7861(7) 0.6491(9) 0.2636(2) 0.163(5) Uani 1 1 d DG U . . .
C187 C 0.7570(5) 0.6906(10) 0.2752(3) 0.171(5) Uani 1 1 d G U . . .
H18I H 0.725988 0.699262 0.268061 0.205 Uiso 1 1 calc R U . . .
C188 C 0.7743(6) 0.7193(8) 0.2976(3) 0.183(6) Uani 1 1 d G U . . .
H18J H 0.754835 0.747145 0.305366 0.220 Uiso 1 1 calc R U . . .
C189 C 0.8206(7) 0.7065(9) 0.3083(2) 0.179(6) Uani 1 1 d G U . . .
H18K H 0.832203 0.725661 0.323279 0.215 Uiso 1 1 calc R U . . .
C190 C 0.8497(5) 0.6649(9) 0.2967(3) 0.182(5) Uani 1 1 d G U . . .
H19D H 0.880724 0.656292 0.303887 0.218 Uiso 1 1 calc R U . . .
N9 N 0.8324(6) 0.6362(8) 0.2744(3) 0.169(5) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O41 2.056(8) . ?
Sn1 O7 2.079(8) . ?
Sn1 C1 2.141(15) . ?
Sn1 O34 2.118(8) . ?
Sn1 O33 2.144(9) . ?
Sn1 O11 2.183(8) . ?
Sn1 Sn6 3.2669(14) . ?
Sn2 O37 2.084(9) . ?
Sn2 O23 2.087(9) . ?
Sn2 C5 2.123(15) . ?
Sn2 O31 2.113(8) . ?
Sn2 O107 2.125(9) . ?
Sn2 O42 2.190(10) . ?
Sn2 Sn21 3.2373(14) . ?
Sn2 Sn11 3.2975(15) . ?
Sn3 O5 2.024(8) . ?
Sn3 O22 2.086(10) . ?
Sn3 O17 2.101(9) . ?
Sn3 C9 2.156(14) . ?
Sn3 O12 2.189(10) . ?
Sn3 O56 2.201(10) . ?
Sn3 Sn6 3.2192(16) . ?
Sn4 O27 2.024(9) . ?
Sn4 O24 2.035(9) . ?
Sn4 O10 2.040(8) . ?
Sn4 O20 2.097(9) . ?
Sn4 C13 2.162(18) . ?
Sn4 Sn7 3.2236(16) . ?
Sn4 Sn26 3.2890(16) . ?
Sn5 O48 2.084(9) . ?
Sn5 O15 2.096(9) . ?
Sn5 O7 2.114(9) . ?
Sn5 O40 2.120(10) . ?
Sn5 O32 2.133(8) . ?
Sn5 C17 2.152(16) . ?
Sn5 Sn24 3.1309(16) . ?
Sn5 Sn7 3.1322(15) . ?
Sn6 O5 1.991(9) . ?
Sn6 O41 2.081(8) . ?
Sn6 C21 2.128(15) . ?
Sn6 O34 2.146(9) . ?
Sn6 O13 2.185(9) . ?
Sn6 Sn8 3.2708(15) . ?
Sn7 O7 2.037(8) . ?
Sn7 O15 2.067(9) . ?
Sn7 O20 2.066(9) . ?
Sn7 C25 2.10(2) . ?
Sn7 O27 2.096(9) . ?
Sn7 Sn25 3.2624(15) . ?
Sn8 O41 2.074(9) . ?
Sn8 O32 2.079(8) . ?
Sn8 O13 2.130(8) . ?
Sn8 O46 2.138(10) . ?
Sn8 O14 2.178(9) . ?
Sn8 C29 2.19(2) . ?
Sn9 O16 2.111(10) . ?
Sn9 O28 2.114(10) . ?
Sn9 O17 2.129(10) . ?
Sn9 O22 2.139(9) . ?
Sn9 C33 2.162(19) . ?
Sn9 O19 2.143(8) . ?
Sn9 Sn13 3.2033(17) . ?
Sn9 Sn23 3.2124(17) . ?
Sn10 O6 2.045(9) . ?
Sn10 O20 2.083(9) . ?
Sn10 O11 2.107(8) . ?
Sn10 C37 2.160(18) . ?
Sn10 O29 2.167(8) . ?
Sn10 O33 2.164(9) . ?
Sn10 Sn13 3.2241(15) . ?
Sn11 O37 2.098(9) . ?
Sn11 O8 2.091(9) . ?
Sn11 O4 2.104(8) . ?
Sn11 O107 2.132(8) . ?
Sn11 C41 2.174(15) . ?
Sn11 O25 2.192(9) . ?
Sn11 Sn15 3.2484(15) . ?
Sn12 O36 2.067(10) . ?
Sn12 O28 2.097(9) . ?
Sn12 O6 2.121(9) . ?
Sn12 O10 2.133(8) . ?
Sn12 O19 2.143(9) . ?
Sn12 C45 2.18(2) . ?
Sn12 Sn13 3.2445(16) . ?
Sn12 Na1 3.526(5) . ?
Sn13 O17 1.979(9) . ?
Sn13 O6 2.024(8) . ?
Sn13 O29 2.097(9) . ?
Sn13 C49 2.14(2) . ?
Sn13 O28 2.137(10) . ?
Sn14 O21 2.100(9) . ?
Sn14 O23 2.103(9) . ?
Sn14 O8 2.102(8) . ?
Sn14 O107 2.125(9) . ?
Sn14 C53 2.168(16) . ?
Sn14 O50 2.214(10) . ?
Sn14 Sn27 3.2312(15) . ?
Sn15 O8 1.985(8) . ?
Sn15 O43 2.046(8) . ?
Sn15 O59 2.060(9) . ?
Sn15 O4 2.111(9) . ?
Sn15 C57 2.23(2) . ?
Sn15 Sn30 3.2353(15) . ?
Sn15 Sn29 3.2491(16) . ?
Sn16 O34 2.027(9) . ?
Sn16 O29 2.058(9) . ?
Sn16 O12 2.168(9) . ?
Sn16 O3 2.185(10) . ?
Sn16 C61 2.148(19) . ?
Sn16 N1 2.389(9) . ?
Sn17 O26 2.091(9) . ?
Sn17 O40 2.085(9) . ?
Sn17 O60 2.122(9) . ?
Sn17 O52 2.121(8) . ?
Sn17 O49 2.140(10) . ?
Sn17 C65 2.152(16) . ?
Sn17 Sn24 3.2672(15) . ?
Sn18 O30 2.044(10) . ?
Sn18 O18 2.097(9) . ?
Sn18 C69 2.11(2) . ?
Sn18 O14 2.118(8) . ?
Sn18 O46 2.129(11) . ?
Sn18 O54 2.163(9) . ?
Sn18 Sn23 3.2216(16) . ?
Sn19 O52 2.012(9) . ?
Sn19 O9 2.045(8) . ?
Sn19 O35 2.057(9) . ?
Sn19 O18 2.102(10) . ?
Sn19 C73 2.117(18) . ?
Sn19 Sn24 3.2288(17) . ?
Sn19 Sn26 3.2870(17) . ?
Sn20 O26 2.070(9) . ?
Sn20 O35 2.084(9) . ?
Sn20 O24 2.099(10) . ?
Sn20 O49 2.116(10) . ?
Sn20 O47 2.160(9) . ?
Sn20 C77 2.173(15) . ?
Sn21 O37 1.995(9) . ?
Sn21 O39 2.021(9) . ?
Sn21 O57 2.078(10) . ?
Sn21 O31 2.106(9) . ?
Sn21 C81 2.09(2) . ?
Sn21 Sn31 3.2408(16) . ?
Sn21 Sn33 3.2444(17) . ?
Sn22 O16 2.099(8) . ?
Sn22 O36 2.106(9) . ?
Sn22 O30 2.124(9) . ?
Sn22 O9 2.138(8) . ?
Sn22 O19 2.133(9) . ?
Sn22 C85 2.179(15) . ?
Sn22 Sn23 3.2474(16) . ?
Sn22 Na1 3.490(5) . ?
Sn23 O22 1.989(9) . ?
Sn23 O30 2.019(8) . ?
Sn23 O54 2.098(10) . ?
Sn23 C89 2.14(2) . ?
Sn23 O16 2.144(10) . ?
Sn24 O32 2.026(9) . ?
Sn24 O18 2.041(9) . ?
Sn24 C93 2.14(2) . ?
Sn24 O40 2.079(9) . ?
Sn24 O52 2.101(9) . ?
Sn25 O26 2.091(8) . ?
Sn25 O15 2.096(9) . ?
Sn25 O47 2.106(10) . ?
Sn25 O27 2.130(9) . ?
Sn25 O60 2.144(10) . ?
Sn25 C97 2.194(13) . ?
Sn26 O9 2.070(9) . ?
Sn26 O10 2.089(9) . ?
Sn26 O24 2.156(9) . ?
Sn26 O35 2.168(9) . ?
Sn26 C101 2.12(2) . ?
Sn26 O36 2.271(8) . ?
Sn26 Na1 3.617(5) . ?
Sn27 O23 1.984(9) . ?
Sn27 O53 2.037(9) . ?
Sn27 O51 2.092(9) . ?
Sn27 O21 2.137(9) . ?
Sn27 C105 2.166(18) . ?
Sn27 Sn32 3.2353(15) . ?
Sn27 Sn34 3.2402(18) . ?
Sn28 O13 1.996(9) . ?
Sn28 O54 2.069(11) . ?
Sn28 O56 2.167(10) . ?
Sn28 O65 2.179(11) . ?
Sn28 C109 2.226(17) . ?
Sn28 N6 2.393(9) . ?
Sn29 O57 2.046(10) . ?
Sn29 O4 2.071(8) . ?
Sn29 O43 2.083(10) . ?
Sn29 O68 2.158(10) . ?
Sn29 C113 2.154(17) . ?
Sn29 N2 2.337(16) . ?
Sn30 O38 2.061(9) . ?
Sn30 O43 2.089(9) . ?
Sn30 O62 2.144(10) . ?
Sn30 O59 2.130(9) . ?
Sn30 C117 2.143(19) . ?
Sn30 O64 2.136(11) . ?
Sn31 O38 2.061(9) . ?
Sn31 O39 2.111(10) . ?
Sn31 O62 2.151(10) . ?
Sn31 O57 2.147(10) . ?
Sn31 O44 2.147(10) . ?
Sn31 C121 2.21(3) . ?
Sn31 Sn32 3.2996(19) . ?
Sn32 O38 2.041(9) . ?
Sn32 O53 2.104(10) . ?
Sn32 O51 2.135(10) . ?
Sn32 O64 2.146(11) . ?
Sn32 O44 2.161(11) . ?
Sn32 C125 2.17(3) . ?
Sn33 O51 2.051(11) . ?
Sn33 O31 2.071(9) . ?
Sn33 O39 2.093(10) . ?
Sn33 C129 2.115(18) . ?
Sn33 O66 2.145(10) . ?
Sn33 N7 2.325(10) . ?
Sn34 O59 2.081(9) . ?
Sn34 O21 2.076(9) . ?
Sn34 O53 2.085(11) . ?
Sn34 O101 2.157(10) . ?
Sn34 C133 2.139(19) . ?
Sn34 N8 2.340(19) . ?
Na1 O48 2.241(10) . ?
Na1 O14 2.368(9) . ?
Na1 O11 2.389(10) . ?
Na1 O19 2.539(10) . ?
Na1 O9 2.581(10) . ?
Na1 O10 2.625(10) . ?
Na2 O61 2.280(12) . ?
Na2 O45 2.270(13) . ?
Na2 O55 2.289(12) . ?
Na2 O107 2.558(10) . ?
Na2 O60 2.836(12) . ?
Na2 O49 2.870(11) . ?
Na2 O47 2.920(12) . ?
O1 C137 1.21(2) . ?
O2 C167 1.20(2) . ?
O3 C137 1.30(2) . ?
O25 C161 1.288(19) . ?
O42 C154 1.252(18) . ?
O45 C161 1.189(19) . ?
O50 C155 1.283(18) . ?
O55 C154 1.198(18) . ?
O61 C155 1.197(18) . ?
O65 C167 1.27(2) . ?
O66 C173 1.21(2) . ?
O67 C173 1.27(2) . ?
O68 C143 1.28(2) . ?
O93 C143 1.23(2) . ?
O101 C179 1.25(3) . ?
O102 C179 1.25(3) . ?
O105 C185 1.22(3) . ?
O106 C185 1.22(3) . ?
N2 C144 1.31(2) . ?
N2 C148 1.34(2) . ?
N8 C184 1.31(2) . ?
N8 C180 1.30(3) . ?
C1 C2 1.474(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.519(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.476(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.525(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.571(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.481(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.503(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.495(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.455(17) . ?
C13 H13A 0.9700 . ?
C13 H13I 0.9700 . ?
C14 C15 1.517(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.470(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.506(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.503(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.538(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.518(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.510(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.528(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.454(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.446(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.580(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.481(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.581(17) . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.531(18) . ?
C31 H31C 0.9700 . ?
C31 H31F 0.9700 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 C34 1.528(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.478(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.497(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.461(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.566(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.503(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.514(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.522(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.513(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.495(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.534(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.587(18) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.497(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.554(17) . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C51 C52 1.562(18) . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C52 H52D 0.9600 . ?
C52 H52E 0.9600 . ?
C52 H52F 0.9600 . ?
C53 C54 1.442(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.568(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.568(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.430(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.593(16) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.479(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.428(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.575(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.503(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.517(15) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.516(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.515(16) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.460(18) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.594(18) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.503(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.512(16) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.545(17) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.511(17) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.535(15) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.482(15) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.545(16) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.510(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.554(18) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.542(18) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.510(15) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.541(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.543(16) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.531(17) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.474(17) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.543(17) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.480(18) . ?
C93 H93A 0.9700 . ?
C93 H93C 0.9700 . ?
C94 C95 1.521(18) . ?
C94 H94A 0.9700 . ?
C94 H94D 0.9700 . ?
C95 C96 1.535(18) . ?
C95 H95A 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.508(15) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.522(15) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.513(16) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C101 C102 1.477(17) . ?
C101 H10F 0.9700 . ?
C101 H10X 0.9700 . ?
C102 C103 1.563(17) . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C103 C104 1.493(18) . ?
C103 H10I 0.9700 . ?
C103 H10Y 0.9700 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C105 C106 1.509(16) . ?
C105 H10M 0.9700 . ?
C105 H10N 0.9700 . ?
C106 C107 1.525(16) . ?
C106 H10O 0.9700 . ?
C106 H10P 0.9700 . ?
C107 C108 1.563(17) . ?
C107 H10Q 0.9700 . ?
C107 H10R 0.9700 . ?
C108 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C108 H10U 0.9600 . ?
C109 C110 1.488(16) . ?
C109 H10V 0.9700 . ?
C109 H10W 0.9700 . ?
C110 C111 1.565(16) . ?
C110 H11C 0.9700 . ?
C110 H11I 0.9700 . ?
C111 C112 1.627(17) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C113 C114 1.478(15) . ?
C113 H11J 0.9700 . ?
C113 H11K 0.9700 . ?
C114 C115 1.553(16) . ?
C114 H14E 0.9700 . ?
C114 H14F 0.9700 . ?
C115 C116 1.551(17) . ?
C115 H15E 0.9700 . ?
C115 H15F 0.9700 . ?
C116 H16G 0.9600 . ?
C116 H16H 0.9600 . ?
C116 H16I 0.9600 . ?
C117 C118 1.463(17) . ?
C117 H11L 0.9700 . ?
C117 H11M 0.9700 . ?
C118 C119 1.593(17) . ?
C118 H11T 0.9700 . ?
C118 H11U 0.9700 . ?
C119 C120 1.487(18) . ?
C119 H11V 0.9700 . ?
C119 H11W 0.9700 . ?
C120 H12G 0.9600 . ?
C120 H12H 0.9600 . ?
C120 H12I 0.9600 . ?
C121 C122 1.433(19) . ?
C121 H12J 0.9700 . ?
C121 H12Q 0.9700 . ?
C122 C123 1.575(19) . ?
C122 H12K 0.9700 . ?
C122 H12L 0.9700 . ?
C123 C124 1.557(19) . ?
C123 H12M 0.9700 . ?
C123 H12Z 0.9700 . ?
C124 H12N 0.9600 . ?
C124 H12O 0.9600 . ?
C124 H12P 0.9600 . ?
C125 C126 1.449(19) . ?
C125 H12D 0.9700 . ?
C125 H12E 0.9700 . ?
C126 C127 1.620(18) . ?
C126 H26E 0.9700 . ?
C126 H26F 0.9700 . ?
C127 C128 1.498(18) . ?
C127 H27E 0.9700 . ?
C127 H27F 0.9700 . ?
C128 H28G 0.9600 . ?
C128 H28H 0.9600 . ?
C128 H28I 0.9600 . ?
C129 C130 1.459(16) . ?
C129 H12F 0.9700 . ?
C129 H12R 0.9700 . ?
C130 C131 1.566(17) . ?
C130 H13B 0.9700 . ?
C130 H13C 0.9700 . ?
C131 C132 1.556(18) . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C132 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C133 C134 1.453(16) . ?
C133 H13R 0.9700 . ?
C133 H13S 0.9700 . ?
C134 C135 1.550(17) . ?
C134 H13J 0.9700 . ?
C134 H13K 0.9700 . ?
C135 C136 1.547(17) . ?
C135 H13L 0.9700 . ?
C135 H13M 0.9700 . ?
C136 H13N 0.9600 . ?
C136 H13O 0.9600 . ?
C136 H13P 0.9600 . ?
C137 C138 1.473(15) . ?
C138 C139 1.3900 . ?
C138 N1 1.3900 . ?
C139 C140 1.3900 . ?
C139 H13Q 0.9300 . ?
C140 C141 1.3900 . ?
C140 H14G 0.9300 . ?
C141 C142 1.3900 . ?
C141 H14H 0.9300 . ?
C142 N1 1.3900 . ?
C142 H14I 0.9300 . ?
C143 C144 1.54(3) . ?
C144 C145 1.34(2) . ?
C145 C146 1.39(2) . ?
C145 H14J 0.9300 . ?
C146 C147 1.33(2) . ?
C146 H14K 0.9300 . ?
C147 C148 1.42(2) . ?
C147 H14L 0.9300 . ?
C148 H14M 0.9300 . ?
C149 C150 1.3900 . ?
C149 N3 1.3900 . ?
C149 C154 1.488(14) . ?
C150 C151 1.3900 . ?
C150 H15G 0.9300 . ?
C151 C152 1.3900 . ?
C151 H15H 0.9300 . ?
C152 C153 1.3900 . ?
C152 H15I 0.9300 . ?
C153 N3 1.3900 . ?
C153 H15J 0.9300 . ?
C155 C156 1.480(14) . ?
C156 N4 1.3900 . ?
C156 C160 1.3900 . ?
N4 C157 1.3900 . ?
C157 C158 1.3900 . ?
C157 H15K 0.9300 . ?
C158 C159 1.3900 . ?
C158 H15L 0.9300 . ?
C159 C160 1.3900 . ?
C159 H15M 0.9300 . ?
C160 H16J 0.9300 . ?
C161 C162 1.478(14) . ?
C162 C163 1.3900 . ?
C162 N5 1.3900 . ?
C163 C164 1.3900 . ?
C163 H16K 0.9300 . ?
C164 C165 1.3900 . ?
C164 H16L 0.9300 . ?
C165 C166 1.3900 . ?
C165 H16M 0.9300 . ?
C166 N5 1.3900 . ?
C166 H16N 0.9300 . ?
C167 C168 1.512(16) . ?
C168 C169 1.3900 . ?
C168 N6 1.3900 . ?
C169 C170 1.3900 . ?
C169 H16O 0.9300 . ?
C170 C171 1.3900 . ?
C170 H17C 0.9300 . ?
C171 C172 1.3900 . ?
C171 H17D 0.9300 . ?
C172 N6 1.3900 . ?
C172 H17E 0.9300 . ?
C173 C174 1.492(16) . ?
C174 C175 1.3900 . ?
C174 N7 1.3900 . ?
C175 C176 1.3900 . ?
C175 H17F 0.9300 . ?
C176 C177 1.3900 . ?
C176 H17G 0.9300 . ?
C177 C178 1.3900 . ?
C177 H17H 0.9300 . ?
C178 N7 1.3900 . ?
C178 H17I 0.9300 . ?
C179 C180 1.49(3) . ?
C180 C181 1.38(3) . ?
C181 C182 1.40(3) . ?
C181 H18E 0.9300 . ?
C182 C183 1.35(3) . ?
C182 H18F 0.9300 . ?
C183 C184 1.39(3) . ?
C183 H18G 0.9300 . ?
C184 H18H 0.9300 . ?
C185 C186 1.501(16) . ?
C186 C187 1.3900 . ?
C186 N9 1.3900 . ?
C187 C188 1.3900 . ?
C187 H18I 0.9300 . ?
C188 C189 1.3900 . ?
C188 H18J 0.9300 . ?
C189 C190 1.3900 . ?
C189 H18K 0.9300 . ?
C190 N9 1.3900 . ?
C190 H19D 0.9300 . ?

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
_geom_angle_publ_flag
O41 Sn1 O7 98.5(3) . . ?
O41 Sn1 C1 102.8(5) . . ?
O7 Sn1 C1 96.8(6) . . ?
O41 Sn1 O34 78.0(3) . . ?
O7 Sn1 O34 163.7(4) . . ?
C1 Sn1 O34 99.5(6) . . ?
O41 Sn1 O33 162.1(3) . . ?
O7 Sn1 O33 86.0(3) . . ?
C1 Sn1 O33 93.8(6) . . ?
O34 Sn1 O33 92.9(3) . . ?
O41 Sn1 O11 87.4(3) . . ?
O7 Sn1 O11 83.8(3) . . ?
C1 Sn1 O11 169.5(6) . . ?
O34 Sn1 O11 80.2(3) . . ?
O33 Sn1 O11 75.8(3) . . ?
O41 Sn1 Sn6 38.1(2) . . ?
O7 Sn1 Sn6 132.6(2) . . ?
C1 Sn1 Sn6 108.9(5) . . ?
O34 Sn1 Sn6 40.3(2) . . ?
O33 Sn1 Sn6 129.5(2) . . ?
O11 Sn1 Sn6 77.8(2) . . ?
O37 Sn2 O23 89.2(4) . . ?
O37 Sn2 C5 174.5(5) . . ?
O23 Sn2 C5 94.7(5) . . ?
O37 Sn2 O31 75.9(3) . . ?
O23 Sn2 O31 92.2(4) . . ?
C5 Sn2 O31 100.0(5) . . ?
O37 Sn2 O107 77.0(3) . . ?
O23 Sn2 O107 76.7(3) . . ?
C5 Sn2 O107 107.7(5) . . ?
O31 Sn2 O107 150.9(3) . . ?
O37 Sn2 O42 81.3(4) . . ?
O23 Sn2 O42 169.1(4) . . ?
C5 Sn2 O42 95.2(6) . . ?
O31 Sn2 O42 90.6(4) . . ?
O107 Sn2 O42 95.8(3) . . ?
O37 Sn2 Sn21 36.5(2) . . ?
O23 Sn2 Sn21 95.2(2) . . ?
C5 Sn2 Sn21 138.8(5) . . ?
O31 Sn2 Sn21 39.8(2) . . ?
O107 Sn2 Sn21 113.5(2) . . ?
O42 Sn2 Sn21 80.3(2) . . ?
O37 Sn2 Sn11 38.1(2) . . ?
O23 Sn2 Sn11 85.4(2) . . ?
C5 Sn2 Sn11 146.1(5) . . ?
O31 Sn2 Sn11 113.9(2) . . ?
O107 Sn2 Sn11 39.3(2) . . ?
O42 Sn2 Sn11 83.9(3) . . ?
Sn21 Sn2 Sn11 74.62(3) . . ?
O5 Sn3 O22 90.2(3) . . ?
O5 Sn3 O17 91.1(3) . . ?
O22 Sn3 O17 78.0(4) . . ?
O5 Sn3 C9 170.8(6) . . ?
O22 Sn3 C9 97.5(6) . . ?
O17 Sn3 C9 95.4(6) . . ?
O5 Sn3 O12 79.3(3) . . ?
O22 Sn3 O12 168.8(3) . . ?
O17 Sn3 O12 98.1(4) . . ?
C9 Sn3 O12 93.3(6) . . ?
O5 Sn3 O56 79.6(3) . . ?
O22 Sn3 O56 98.2(4) . . ?
O17 Sn3 O56 170.0(3) . . ?
C9 Sn3 O56 94.3(6) . . ?
O12 Sn3 O56 83.9(4) . . ?
O5 Sn3 Sn6 36.3(2) . . ?
O22 Sn3 Sn6 117.7(3) . . ?
O17 Sn3 Sn6 118.3(3) . . ?
C9 Sn3 Sn6 134.5(6) . . ?
O12 Sn3 Sn6 54.7(3) . . ?
O56 Sn3 Sn6 55.1(3) . . ?
O27 Sn4 O24 94.4(4) . . ?
O27 Sn4 O10 137.2(3) . . ?
O24 Sn4 O10 77.3(3) . . ?
O27 Sn4 O20 77.3(3) . . ?
O24 Sn4 O20 146.9(3) . . ?
O10 Sn4 O20 87.1(3) . . ?
O27 Sn4 C13 109.1(8) . . ?
O24 Sn4 C13 109.4(7) . . ?
O10 Sn4 C13 113.3(8) . . ?
O20 Sn4 C13 103.5(7) . . ?
O27 Sn4 Sn7 39.3(2) . . ?
O24 Sn4 Sn7 121.7(3) . . ?
O10 Sn4 Sn7 111.2(2) . . ?
O20 Sn4 Sn7 38.9(2) . . ?
C13 Sn4 Sn7 117.4(7) . . ?
O27 Sn4 Sn26 122.8(3) . . ?
O24 Sn4 Sn26 39.6(2) . . ?
O10 Sn4 Sn26 37.7(2) . . ?
O20 Sn4 Sn26 120.1(2) . . ?
C13 Sn4 Sn26 116.7(7) . . ?
Sn7 Sn4 Sn26 125.58(4) . . ?
O48 Sn5 O15 84.3(4) . . ?
O48 Sn5 O7 80.2(4) . . ?
O15 Sn5 O7 77.7(3) . . ?
O48 Sn5 O40 85.3(4) . . ?
O15 Sn5 O40 95.6(4) . . ?
O7 Sn5 O40 164.5(4) . . ?
O48 Sn5 O32 81.5(4) . . ?
O15 Sn5 O32 164.7(4) . . ?
O7 Sn5 O32 105.1(3) . . ?
O40 Sn5 O32 77.9(3) . . ?
O48 Sn5 C17 174.0(6) . . ?
O15 Sn5 C17 99.4(5) . . ?
O7 Sn5 C17 96.0(6) . . ?
O40 Sn5 C17 98.9(6) . . ?
O32 Sn5 C17 95.3(5) . . ?
O48 Sn5 Sn24 69.0(3) . . ?
O15 Sn5 Sn24 128.6(2) . . ?
O7 Sn5 Sn24 134.8(2) . . ?
O40 Sn5 Sn24 41.3(2) . . ?
O32 Sn5 Sn24 39.9(2) . . ?
C17 Sn5 Sn24 111.5(5) . . ?
O48 Sn5 Sn7 67.7(3) . . ?
O15 Sn5 Sn7 40.8(2) . . ?
O7 Sn5 Sn7 40.1(2) . . ?
O40 Sn5 Sn7 128.2(3) . . ?
O32 Sn5 Sn7 135.2(2) . . ?
C17 Sn5 Sn7 112.2(5) . . ?
Sn24 Sn5 Sn7 136.29(5) . . ?
O5 Sn6 O41 94.1(3) . . ?
O5 Sn6 C21 156.2(5) . . ?
O41 Sn6 C21 109.7(5) . . ?
O5 Sn6 O34 88.4(3) . . ?
O41 Sn6 O34 76.8(3) . . ?
C21 Sn6 O34 95.9(6) . . ?
O5 Sn6 O13 88.3(4) . . ?
O41 Sn6 O13 77.7(3) . . ?
C21 Sn6 O13 97.5(5) . . ?
O34 Sn6 O13 154.0(3) . . ?
O5 Sn6 Sn3 37.0(2) . . ?
O41 Sn6 Sn3 131.2(2) . . ?
C21 Sn6 Sn3 119.1(5) . . ?
O34 Sn6 Sn3 96.5(2) . . ?
O13 Sn6 Sn3 96.3(3) . . ?
O5 Sn6 Sn1 87.4(2) . . ?
O41 Sn6 Sn1 37.6(2) . . ?
C21 Sn6 Sn1 110.7(5) . . ?
O34 Sn6 Sn1 39.7(2) . . ?
O13 Sn6 Sn1 114.4(2) . . ?
Sn3 Sn6 Sn1 116.28(4) . . ?
O5 Sn6 Sn8 87.2(2) . . ?
O41 Sn6 Sn8 38.0(2) . . ?
C21 Sn6 Sn8 112.0(5) . . ?
O34 Sn6 Sn8 114.0(2) . . ?
O13 Sn6 Sn8 40.1(2) . . ?
Sn3 Sn6 Sn8 116.18(4) . . ?
Sn1 Sn6 Sn8 74.29(3) . . ?
O7 Sn7 O15 80.1(3) . . ?
O7 Sn7 O20 99.6(3) . . ?
O15 Sn7 O20 138.5(4) . . ?
O7 Sn7 C25 108.8(6) . . ?
O15 Sn7 C25 110.3(7) . . ?
O20 Sn7 C25 109.0(7) . . ?
O7 Sn7 O27 140.1(4) . . ?
O15 Sn7 O27 78.0(4) . . ?
O20 Sn7 O27 76.5(3) . . ?
C25 Sn7 O27 109.9(6) . . ?
O7 Sn7 Sn5 41.9(2) . . ?
O15 Sn7 Sn5 41.5(2) . . ?
O20 Sn7 Sn5 115.9(2) . . ?
C25 Sn7 Sn5 128.8(6) . . ?
O27 Sn7 Sn5 103.5(2) . . ?
O7 Sn7 Sn4 122.0(3) . . ?
O15 Sn7 Sn4 105.7(3) . . ?
O20 Sn7 Sn4 39.6(2) . . ?
C25 Sn7 Sn4 121.3(6) . . ?
O27 Sn7 Sn4 37.7(2) . . ?
Sn5 Sn7 Sn4 108.91(4) . . ?
O7 Sn7 Sn25 115.1(2) . . ?
O15 Sn7 Sn25 38.7(3) . . ?
O20 Sn7 Sn25 112.7(3) . . ?
C25 Sn7 Sn25 111.0(6) . . ?
O27 Sn7 Sn25 39.9(3) . . ?
Sn5 Sn7 Sn25 73.16(3) . . ?
Sn4 Sn7 Sn25 73.35(4) . . ?
O41 Sn8 O32 99.0(3) . . ?
O41 Sn8 O13 79.1(3) . . ?
O32 Sn8 O13 164.8(4) . . ?
O41 Sn8 O46 161.2(4) . . ?
O32 Sn8 O46 86.1(3) . . ?
O13 Sn8 O46 91.3(4) . . ?
O41 Sn8 O14 87.1(3) . . ?
O32 Sn8 O14 83.7(3) . . ?
O13 Sn8 O14 81.1(3) . . ?
O46 Sn8 O14 75.4(3) . . ?
O41 Sn8 C29 98.4(7) . . ?
O32 Sn8 C29 98.2(7) . . ?
O13 Sn8 C29 97.0(7) . . ?
O46 Sn8 C29 98.8(7) . . ?
O14 Sn8 C29 173.8(7) . . ?
O41 Sn8 Sn6 38.2(2) . . ?
O32 Sn8 Sn6 133.3(2) . . ?
O13 Sn8 Sn6 41.3(2) . . ?
O46 Sn8 Sn6 128.6(3) . . ?
O14 Sn8 Sn6 77.9(2) . . ?
C29 Sn8 Sn6 104.6(6) . . ?
O16 Sn9 O28 124.1(4) . . ?
O16 Sn9 O17 151.5(4) . . ?
O28 Sn9 O17 77.6(4) . . ?
O16 Sn9 O22 77.8(4) . . ?
O28 Sn9 O22 151.0(4) . . ?
O17 Sn9 O22 76.2(4) . . ?
O16 Sn9 C33 95.6(7) . . ?
O28 Sn9 C33 92.2(7) . . ?
O17 Sn9 C33 102.3(6) . . ?
O22 Sn9 C33 105.2(6) . . ?
O16 Sn9 O19 75.9(3) . . ?
O28 Sn9 O19 75.8(3) . . ?
O17 Sn9 O19 94.6(3) . . ?
O22 Sn9 O19 94.2(3) . . ?
C33 Sn9 O19 156.8(6) . . ?
O16 Sn9 Sn13 153.3(2) . . ?
O28 Sn9 Sn13 41.4(3) . . ?
O17 Sn9 Sn13 37.1(2) . . ?
O22 Sn9 Sn13 110.4(3) . . ?
C33 Sn9 Sn13 106.0(7) . . ?
O19 Sn9 Sn13 78.2(2) . . ?
O16 Sn9 Sn23 41.4(3) . . ?
O28 Sn9 Sn23 153.5(3) . . ?
O17 Sn9 Sn23 110.9(3) . . ?
O22 Sn9 Sn23 37.2(3) . . ?
C33 Sn9 Sn23 109.6(7) . . ?
O19 Sn9 Sn23 78.4(2) . . ?
Sn13 Sn9 Sn23 137.13(5) . . ?
O6 Sn10 O20 94.7(3) . . ?
O6 Sn10 O11 92.2(3) . . ?
O20 Sn10 O11 84.1(3) . . ?
O6 Sn10 C37 102.5(7) . . ?
O20 Sn10 C37 99.2(8) . . ?
O11 Sn10 C37 164.6(7) . . ?
O6 Sn10 O29 77.1(3) . . ?
O20 Sn10 O29 162.3(3) . . ?
O11 Sn10 O29 80.6(3) . . ?
C37 Sn10 O29 97.9(8) . . ?
O6 Sn10 O33 168.7(3) . . ?
O20 Sn10 O33 87.5(4) . . ?
O11 Sn10 O33 77.0(3) . . ?
C37 Sn10 O33 88.1(7) . . ?
O29 Sn10 O33 97.7(3) . . ?
O6 Sn10 Sn13 37.4(2) . . ?
O20 Sn10 Sn13 131.4(3) . . ?
O11 Sn10 Sn13 89.6(2) . . ?
C37 Sn10 Sn13 99.1(7) . . ?
O29 Sn10 Sn13 40.1(2) . . ?
O33 Sn10 Sn13 137.6(2) . . ?
O37 Sn11 O8 92.2(4) . . ?
O37 Sn11 O4 91.1(3) . . ?
O8 Sn11 O4 75.6(3) . . ?
O37 Sn11 O107 76.6(3) . . ?
O8 Sn11 O107 76.8(3) . . ?
O4 Sn11 O107 149.2(3) . . ?
O37 Sn11 C41 94.6(5) . . ?
O8 Sn11 C41 172.7(5) . . ?
O4 Sn11 C41 101.6(5) . . ?
O107 Sn11 C41 107.4(5) . . ?
O37 Sn11 O25 173.2(4) . . ?
O8 Sn11 O25 81.9(4) . . ?
O4 Sn11 O25 90.8(3) . . ?
O107 Sn11 O25 98.6(3) . . ?
C41 Sn11 O25 91.5(5) . . ?
O37 Sn11 Sn15 94.7(3) . . ?
O8 Sn11 Sn15 36.1(2) . . ?
O4 Sn11 Sn15 39.7(2) . . ?
O107 Sn11 Sn15 112.4(2) . . ?
C41 Sn11 Sn15 140.2(4) . . ?
O25 Sn11 Sn15 82.6(2) . . ?
O37 Sn11 Sn2 37.8(2) . . ?
O8 Sn11 Sn2 87.3(3) . . ?
O4 Sn11 Sn2 125.8(2) . . ?
O107 Sn11 Sn2 39.2(2) . . ?
C41 Sn11 Sn2 99.7(4) . . ?
O25 Sn11 Sn2 137.7(3) . . ?
Sn15 Sn11 Sn2 111.07(4) . . ?
O36 Sn12 O28 114.6(4) . . ?
O36 Sn12 O6 159.0(4) . . ?
O28 Sn12 O6 77.5(4) . . ?
O36 Sn12 O10 78.8(3) . . ?
O28 Sn12 O10 157.9(4) . . ?
O6 Sn12 O10 84.9(3) . . ?
O36 Sn12 O19 77.3(3) . . ?
O28 Sn12 O19 76.2(3) . . ?
O6 Sn12 O19 89.9(3) . . ?
O10 Sn12 O19 90.7(3) . . ?
O36 Sn12 C45 100.6(9) . . ?
O28 Sn12 C45 94.1(8) . . ?
O6 Sn12 C45 95.3(8) . . ?
O10 Sn12 C45 100.7(7) . . ?
O19 Sn12 C45 167.8(7) . . ?
O36 Sn12 Sn13 148.4(2) . . ?
O28 Sn12 Sn13 40.4(3) . . ?
O6 Sn12 Sn13 37.4(2) . . ?
O10 Sn12 Sn13 119.8(2) . . ?
O19 Sn12 Sn13 77.2(2) . . ?
C45 Sn12 Sn13 100.4(9) . . ?
O36 Sn12 Na1 85.4(3) . . ?
O28 Sn12 Na1 113.3(3) . . ?
O6 Sn12 Na1 73.9(3) . . ?
O10 Sn12 Na1 47.9(2) . . ?
O19 Sn12 Na1 45.6(2) . . ?
C45 Sn12 Na1 146.6(6) . . ?
Sn13 Sn12 Na1 89.87(9) . . ?
O17 Sn13 O6 119.5(4) . . ?
O17 Sn13 O29 94.1(4) . . ?
O6 Sn13 O29 79.2(3) . . ?
O17 Sn13 C49 120.0(8) . . ?
O6 Sn13 C49 119.9(8) . . ?
O29 Sn13 C49 104.4(8) . . ?
O17 Sn13 O28 80.3(4) . . ?
O6 Sn13 O28 78.7(4) . . ?
O29 Sn13 O28 150.6(3) . . ?
C49 Sn13 O28 103.4(9) . . ?
O17 Sn13 Sn9 40.5(3) . . ?
O6 Sn13 Sn9 95.4(3) . . ?
O29 Sn13 Sn9 123.5(2) . . ?
C49 Sn13 Sn9 125.3(7) . . ?
O28 Sn13 Sn9 40.8(3) . . ?
O17 Sn13 Sn10 116.0(3) . . ?
O6 Sn13 Sn10 37.8(3) . . ?
O29 Sn13 Sn10 41.7(2) . . ?
C49 Sn13 Sn10 115.4(7) . . ?
O28 Sn13 Sn10 115.5(2) . . ?
Sn9 Sn13 Sn10 117.76(4) . . ?
O17 Sn13 Sn12 98.3(3) . . ?
O6 Sn13 Sn12 39.6(3) . . ?
O29 Sn13 Sn12 114.5(2) . . ?
C49 Sn13 Sn12 122.5(9) . . ?
O28 Sn13 Sn12 39.5(2) . . ?
Sn9 Sn13 Sn12 61.74(3) . . ?
Sn10 Sn13 Sn12 76.03(3) . . ?
O21 Sn14 O23 76.7(4) . . ?
O21 Sn14 O8 93.5(4) . . ?
O23 Sn14 O8 92.3(3) . . ?
O21 Sn14 O107 150.9(3) . . ?
O23 Sn14 O107 76.4(3) . . ?
O8 Sn14 O107 76.7(3) . . ?
O21 Sn14 C53 99.2(7) . . ?
O23 Sn14 C53 166.6(6) . . ?
O8 Sn14 C53 100.7(6) . . ?
O107 Sn14 C53 109.5(7) . . ?
O21 Sn14 O50 88.3(4) . . ?
O23 Sn14 O50 79.8(4) . . ?
O8 Sn14 O50 171.3(4) . . ?
O107 Sn14 O50 97.7(4) . . ?
C53 Sn14 O50 87.3(6) . . ?
O21 Sn14 Sn27 40.7(3) . . ?
O23 Sn14 Sn27 36.5(2) . . ?
O8 Sn14 Sn27 98.4(2) . . ?
O107 Sn14 Sn27 112.8(2) . . ?
C53 Sn14 Sn27 136.5(6) . . ?
O50 Sn14 Sn27 77.5(3) . . ?
O8 Sn15 O43 130.8(4) . . ?
O8 Sn15 O59 97.6(4) . . ?
O43 Sn15 O59 79.3(4) . . ?
O8 Sn15 O4 77.7(3) . . ?
O43 Sn15 O4 77.0(4) . . ?
O59 Sn15 O4 143.1(4) . . ?
O8 Sn15 C57 107.4(7) . . ?
O43 Sn15 C57 119.5(7) . . ?
O59 Sn15 C57 111.8(8) . . ?
O4 Sn15 C57 104.4(7) . . ?
O8 Sn15 Sn30 120.5(3) . . ?
O43 Sn15 Sn30 39.0(3) . . ?
O59 Sn15 Sn30 40.3(2) . . ?
O4 Sn15 Sn30 111.1(2) . . ?
C57 Sn15 Sn30 124.7(7) . . ?
O8 Sn15 Sn29 105.3(3) . . ?
O43 Sn15 Sn29 38.5(3) . . ?
O59 Sn15 Sn29 112.3(3) . . ?
O4 Sn15 Sn29 38.6(2) . . ?
C57 Sn15 Sn29 119.7(7) . . ?
Sn30 Sn15 Sn29 74.04(4) . . ?
O8 Sn15 Sn11 38.3(3) . . ?
O43 Sn15 Sn11 108.3(3) . . ?
O59 Sn15 Sn11 128.3(3) . . ?
O4 Sn15 Sn11 39.5(2) . . ?
C57 Sn15 Sn11 107.9(7) . . ?
Sn30 Sn15 Sn11 126.62(4) . . ?
Sn29 Sn15 Sn11 72.40(4) . . ?
O34 Sn16 O29 94.0(3) . . ?
O34 Sn16 O12 80.3(4) . . ?
O29 Sn16 O12 103.7(3) . . ?
O34 Sn16 O3 86.9(4) . . ?
O29 Sn16 O3 89.3(4) . . ?
O12 Sn16 O3 162.3(4) . . ?
O34 Sn16 C61 166.5(8) . . ?
O29 Sn16 C61 96.2(7) . . ?
O12 Sn16 C61 88.7(7) . . ?
O3 Sn16 C61 101.9(7) . . ?
O34 Sn16 N1 83.0(4) . . ?
O29 Sn16 N1 161.1(5) . . ?
O12 Sn16 N1 94.3(4) . . ?
O3 Sn16 N1 71.9(5) . . ?
C61 Sn16 N1 90.0(7) . . ?
O26 Sn17 O40 89.8(4) . . ?
O26 Sn17 O60 74.9(3) . . ?
O40 Sn17 O60 94.0(4) . . ?
O26 Sn17 O52 87.9(3) . . ?
O40 Sn17 O52 76.8(4) . . ?
O60 Sn17 O52 160.7(4) . . ?
O26 Sn17 O49 73.5(3) . . ?
O40 Sn17 O49 160.5(4) . . ?
O60 Sn17 O49 91.4(4) . . ?
O52 Sn17 O49 92.2(4) . . ?
O26 Sn17 C65 167.2(6) . . ?
O40 Sn17 C65 101.4(6) . . ?
O60 Sn17 C65 97.7(5) . . ?
O52 Sn17 C65 100.7(5) . . ?
O49 Sn17 C65 96.5(6) . . ?
O26 Sn17 Sn24 93.6(2) . . ?
O40 Sn17 Sn24 38.3(3) . . ?
O60 Sn17 Sn24 131.7(3) . . ?
O52 Sn17 Sn24 39.1(3) . . ?
O49 Sn17 Sn24 130.8(3) . . ?
C65 Sn17 Sn24 99.1(5) . . ?
O30 Sn18 O18 95.3(4) . . ?
O30 Sn18 C69 92.6(9) . . ?
O18 Sn18 C69 100.2(10) . . ?
O30 Sn18 O14 91.4(3) . . ?
O18 Sn18 O14 83.2(3) . . ?
C69 Sn18 O14 174.5(9) . . ?
O30 Sn18 O46 167.5(4) . . ?
O18 Sn18 O46 87.6(4) . . ?
C69 Sn18 O46 98.9(9) . . ?
O14 Sn18 O46 76.8(3) . . ?
O30 Sn18 O54 77.0(4) . . ?
O18 Sn18 O54 162.1(4) . . ?
C69 Sn18 O54 96.3(10) . . ?
O14 Sn18 O54 80.9(3) . . ?
O46 Sn18 O54 96.7(4) . . ?
O30 Sn18 Sn23 37.3(2) . . ?
O18 Sn18 Sn23 132.0(3) . . ?
C69 Sn18 Sn23 91.1(9) . . ?
O14 Sn18 Sn23 89.8(2) . . ?
O46 Sn18 Sn23 136.7(3) . . ?
O54 Sn18 Sn23 40.1(3) . . ?
O52 Sn19 O9 136.8(4) . . ?
O52 Sn19 O35 94.2(4) . . ?
O9 Sn19 O35 77.3(3) . . ?
O52 Sn19 O18 76.6(4) . . ?
O9 Sn19 O18 88.1(4) . . ?
O35 Sn19 O18 147.5(3) . . ?
O52 Sn19 C73 109.5(6) . . ?
O9 Sn19 C73 113.6(6) . . ?
O35 Sn19 C73 106.9(7) . . ?
O18 Sn19 C73 105.5(7) . . ?
O52 Sn19 Sn24 39.3(3) . . ?
O9 Sn19 Sn24 111.4(2) . . ?
O35 Sn19 Sn24 122.1(3) . . ?
O18 Sn19 Sn24 38.1(2) . . ?
C73 Sn19 Sn24 118.5(6) . . ?
O52 Sn19 Sn26 123.1(3) . . ?
O9 Sn19 Sn26 37.2(2) . . ?
O35 Sn19 Sn26 40.2(2) . . ?
O18 Sn19 Sn26 121.0(3) . . ?
C73 Sn19 Sn26 114.8(6) . . ?
Sn24 Sn19 Sn26 126.45(4) . . ?
O26 Sn20 O35 88.9(3) . . ?
O26 Sn20 O24 88.8(3) . . ?
O35 Sn20 O24 77.6(4) . . ?
O26 Sn20 O49 74.4(4) . . ?
O35 Sn20 O49 92.9(4) . . ?
O24 Sn20 O49 161.0(4) . . ?
O26 Sn20 O47 73.6(3) . . ?
O35 Sn20 O47 160.4(3) . . ?
O24 Sn20 O47 92.9(4) . . ?
O49 Sn20 O47 90.9(4) . . ?
O26 Sn20 C77 166.1(6) . . ?
O35 Sn20 C77 103.4(6) . . ?
O24 Sn20 C77 100.1(5) . . ?
O49 Sn20 C77 98.1(5) . . ?
O47 Sn20 C77 95.2(6) . . ?
O37 Sn21 O39 128.3(4) . . ?
O37 Sn21 O57 95.6(4) . . ?
O39 Sn21 O57 80.0(4) . . ?
O37 Sn21 O31 78.0(3) . . ?
O39 Sn21 O31 77.3(4) . . ?
O57 Sn21 O31 144.5(4) . . ?
O37 Sn21 C81 111.8(8) . . ?
O39 Sn21 C81 118.3(8) . . ?
O57 Sn21 C81 109.3(8) . . ?
O31 Sn21 C81 105.4(8) . . ?
O37 Sn21 Sn2 38.4(3) . . ?
O39 Sn21 Sn2 108.7(3) . . ?
O57 Sn21 Sn2 128.5(3) . . ?
O31 Sn21 Sn2 40.0(2) . . ?
C81 Sn21 Sn2 109.7(7) . . ?
O37 Sn21 Sn31 117.0(3) . . ?
O39 Sn21 Sn31 39.3(3) . . ?
O57 Sn21 Sn31 40.7(3) . . ?
O31 Sn21 Sn31 111.5(3) . . ?
C81 Sn21 Sn31 123.1(7) . . ?
Sn2 Sn21 Sn31 126.49(5) . . ?
O37 Sn21 Sn33 103.5(3) . . ?
O39 Sn21 Sn33 38.7(3) . . ?
O57 Sn21 Sn33 113.0(3) . . ?
O31 Sn21 Sn33 38.6(2) . . ?
C81 Sn21 Sn33 120.6(8) . . ?
Sn2 Sn21 Sn33 72.36(4) . . ?
Sn31 Sn21 Sn33 74.21(4) . . ?
O16 Sn22 O36 114.0(4) . . ?
O16 Sn22 O30 77.4(4) . . ?
O36 Sn22 O30 159.3(3) . . ?
O16 Sn22 O9 158.2(4) . . ?
O36 Sn22 O9 79.1(3) . . ?
O30 Sn22 O9 85.1(3) . . ?
O16 Sn22 O19 76.4(3) . . ?
O36 Sn22 O19 76.7(3) . . ?
O30 Sn22 O19 90.2(3) . . ?
O9 Sn22 O19 90.8(3) . . ?
O16 Sn22 C85 96.1(5) . . ?
O36 Sn22 C85 96.0(5) . . ?
O30 Sn22 C85 99.9(6) . . ?
O9 Sn22 C85 99.8(5) . . ?
O19 Sn22 C85 165.9(6) . . ?
O16 Sn22 Sn23 40.6(3) . . ?
O36 Sn22 Sn23 148.1(3) . . ?
O30 Sn22 Sn23 37.3(2) . . ?
O9 Sn22 Sn23 119.9(2) . . ?
O19 Sn22 Sn23 77.7(2) . . ?
C85 Sn22 Sn23 104.6(4) . . ?
O16 Sn22 Na1 113.8(3) . . ?
O36 Sn22 Na1 85.8(3) . . ?
O30 Sn22 Na1 73.6(3) . . ?
O9 Sn22 Na1 47.4(2) . . ?
O19 Sn22 Na1 46.3(2) . . ?
C85 Sn22 Na1 146.4(5) . . ?
Sn23 Sn22 Na1 90.06(9) . . ?
O22 Sn23 O30 118.4(4) . . ?
O22 Sn23 O54 93.5(4) . . ?
O30 Sn23 O54 79.0(4) . . ?
O22 Sn23 C89 121.1(6) . . ?
O30 Sn23 C89 120.1(7) . . ?
O54 Sn23 C89 103.4(7) . . ?
O22 Sn23 O16 80.4(4) . . ?
O30 Sn23 O16 78.7(4) . . ?
O54 Sn23 O16 150.4(3) . . ?
C89 Sn23 O16 104.5(7) . . ?
O22 Sn23 Sn9 40.6(3) . . ?
O30 Sn23 Sn9 95.1(3) . . ?
O54 Sn23 Sn9 123.5(3) . . ?
C89 Sn23 Sn9 126.3(6) . . ?
O16 Sn23 Sn9 40.6(3) . . ?
O22 Sn23 Sn18 115.4(3) . . ?
O30 Sn23 Sn18 37.8(3) . . ?
O54 Sn23 Sn18 41.6(3) . . ?
C89 Sn23 Sn18 114.2(6) . . ?
O16 Sn23 Sn18 115.7(2) . . ?
Sn9 Sn23 Sn18 118.00(4) . . ?
O22 Sn23 Sn22 97.8(2) . . ?
O30 Sn23 Sn22 39.5(3) . . ?
O54 Sn23 Sn22 114.4(2) . . ?
C89 Sn23 Sn22 123.2(6) . . ?
O16 Sn23 Sn22 39.6(2) . . ?
Sn9 Sn23 Sn22 61.50(3) . . ?
Sn18 Sn23 Sn22 76.15(4) . . ?
O32 Sn24 O18 99.0(4) . . ?
O32 Sn24 C93 114.5(10) . . ?
O18 Sn24 C93 105.6(9) . . ?
O32 Sn24 O40 81.3(4) . . ?
O18 Sn24 O40 137.7(4) . . ?
C93 Sn24 O40 112.6(9) . . ?
O32 Sn24 O52 139.9(3) . . ?
O18 Sn24 O52 76.0(4) . . ?
C93 Sn24 O52 105.1(10) . . ?
O40 Sn24 O52 77.4(4) . . ?
O32 Sn24 Sn5 42.5(2) . . ?
O18 Sn24 Sn5 115.0(3) . . ?
C93 Sn24 Sn5 135.0(10) . . ?
O40 Sn24 Sn5 42.3(3) . . ?
O52 Sn24 Sn5 102.9(2) . . ?
O32 Sn24 Sn19 121.5(2) . . ?
O18 Sn24 Sn19 39.5(3) . . ?
C93 Sn24 Sn19 115.6(10) . . ?
O40 Sn24 Sn19 105.0(3) . . ?
O52 Sn24 Sn19 37.3(2) . . ?
Sn5 Sn24 Sn19 108.07(4) . . ?
O32 Sn24 Sn17 115.7(2) . . ?
O18 Sn24 Sn17 111.9(3) . . ?
C93 Sn24 Sn17 109.4(9) . . ?
O40 Sn24 Sn17 38.4(3) . . ?
O52 Sn24 Sn17 39.5(2) . . ?
Sn5 Sn24 Sn17 73.22(3) . . ?
Sn19 Sn24 Sn17 72.71(4) . . ?
O26 Sn25 O15 89.2(3) . . ?
O26 Sn25 O47 74.3(3) . . ?
O15 Sn25 O47 160.0(3) . . ?
O26 Sn25 O27 87.5(3) . . ?
O15 Sn25 O27 76.6(3) . . ?
O47 Sn25 O27 91.1(4) . . ?
O26 Sn25 O60 74.5(3) . . ?
O15 Sn25 O60 94.7(4) . . ?
O47 Sn25 O60 91.8(4) . . ?
O27 Sn25 O60 160.1(3) . . ?
O26 Sn25 C97 168.7(5) . . ?
O15 Sn25 C97 99.6(5) . . ?
O47 Sn25 C97 98.3(5) . . ?
O27 Sn25 C97 101.4(6) . . ?
O60 Sn25 C97 97.6(6) . . ?
O26 Sn25 Sn7 93.0(2) . . ?
O15 Sn25 Sn7 38.1(3) . . ?
O47 Sn25 Sn7 129.8(3) . . ?
O27 Sn25 Sn7 39.1(2) . . ?
O60 Sn25 Sn7 132.0(3) . . ?
C97 Sn25 Sn7 98.3(5) . . ?
O9 Sn26 O10 88.2(3) . . ?
O9 Sn26 O24 124.2(3) . . ?
O10 Sn26 O24 73.7(3) . . ?
O9 Sn26 O35 74.4(3) . . ?
O10 Sn26 O35 125.1(3) . . ?
O24 Sn26 O35 74.7(3) . . ?
O9 Sn26 C101 126.5(8) . . ?
O10 Sn26 C101 136.1(7) . . ?
O24 Sn26 C101 100.2(8) . . ?
O35 Sn26 C101 92.9(7) . . ?
O9 Sn26 O36 76.9(3) . . ?
O10 Sn26 O36 75.3(3) . . ?
O24 Sn26 O36 141.3(4) . . ?
O35 Sn26 O36 143.5(4) . . ?
C101 Sn26 O36 86.5(8) . . ?
O9 Sn26 Sn4 110.2(2) . . ?
O10 Sn26 Sn4 36.7(2) . . ?
O24 Sn26 Sn4 37.0(2) . . ?
O35 Sn26 Sn4 102.1(2) . . ?
C101 Sn26 Sn4 123.3(8) . . ?
O36 Sn26 Sn4 108.6(3) . . ?
O9 Sn26 Sn19 36.7(2) . . ?
O10 Sn26 Sn19 111.0(2) . . ?
O24 Sn26 Sn19 102.2(3) . . ?
O35 Sn26 Sn19 37.7(2) . . ?
C101 Sn26 Sn19 112.8(7) . . ?
O36 Sn26 Sn19 110.1(2) . . ?
Sn4 Sn26 Sn19 111.99(4) . . ?
O9 Sn26 Na1 44.4(3) . . ?
O10 Sn26 Na1 45.7(2) . . ?
O24 Sn26 Na1 93.7(2) . . ?
O35 Sn26 Na1 94.0(3) . . ?
C101 Sn26 Na1 165.7(8) . . ?
O36 Sn26 Na1 80.5(2) . . ?
Sn4 Sn26 Na1 67.34(8) . . ?
Sn19 Sn26 Na1 66.83(8) . . ?
O23 Sn27 O53 128.8(4) . . ?
O23 Sn27 O51 95.0(4) . . ?
O53 Sn27 O51 79.9(4) . . ?
O23 Sn27 O21 78.4(4) . . ?
O53 Sn27 O21 77.6(4) . . ?
O51 Sn27 O21 144.4(4) . . ?
O23 Sn27 C105 114.0(6) . . ?
O53 Sn27 C105 116.0(6) . . ?
O51 Sn27 C105 108.1(7) . . ?
O21 Sn27 C105 106.5(7) . . ?
O23 Sn27 Sn14 39.1(3) . . ?
O53 Sn27 Sn14 109.3(3) . . ?
O51 Sn27 Sn14 128.6(3) . . ?
O21 Sn27 Sn14 39.9(2) . . ?
C105 Sn27 Sn14 111.6(6) . . ?
O23 Sn27 Sn32 116.9(2) . . ?
O53 Sn27 Sn32 39.4(3) . . ?
O51 Sn27 Sn32 40.5(3) . . ?
O21 Sn27 Sn32 111.8(2) . . ?
C105 Sn27 Sn32 120.5(5) . . ?
Sn14 Sn27 Sn32 127.09(4) . . ?
O23 Sn27 Sn34 104.5(3) . . ?
O53 Sn27 Sn34 38.7(3) . . ?
O51 Sn27 Sn34 113.0(3) . . ?
O21 Sn27 Sn34 39.0(2) . . ?
C105 Sn27 Sn34 119.7(7) . . ?
Sn14 Sn27 Sn34 73.04(4) . . ?
Sn32 Sn27 Sn34 74.28(4) . . ?
O13 Sn28 O54 94.0(4) . . ?
O13 Sn28 O56 81.7(4) . . ?
O54 Sn28 O56 104.6(4) . . ?
O13 Sn28 O65 86.5(4) . . ?
O54 Sn28 O65 89.1(4) . . ?
O56 Sn28 O65 162.5(5) . . ?
O13 Sn28 C109 174.5(6) . . ?
O54 Sn28 C109 91.3(6) . . ?
O56 Sn28 C109 95.6(7) . . ?
O65 Sn28 C109 95.1(7) . . ?
O13 Sn28 N6 85.4(4) . . ?
O54 Sn28 N6 161.7(5) . . ?
O56 Sn28 N6 93.4(5) . . ?
O65 Sn28 N6 72.6(5) . . ?
C109 Sn28 N6 90.1(6) . . ?
O57 Sn29 O4 106.9(4) . . ?
O57 Sn29 O43 91.3(4) . . ?
O4 Sn29 O43 77.1(3) . . ?
O57 Sn29 O68 90.4(4) . . ?
O4 Sn29 O68 154.0(4) . . ?
O43 Sn29 O68 83.4(4) . . ?
O57 Sn29 C113 95.8(7) . . ?
O4 Sn29 C113 98.4(5) . . ?
O43 Sn29 C113 172.5(7) . . ?
O68 Sn29 C113 98.9(6) . . ?
O57 Sn29 N2 162.7(5) . . ?
O4 Sn29 N2 87.7(5) . . ?
O43 Sn29 N2 82.6(5) . . ?
O68 Sn29 N2 72.8(5) . . ?
C113 Sn29 N2 91.2(7) . . ?
O57 Sn29 Sn15 99.9(3) . . ?
O4 Sn29 Sn15 39.5(3) . . ?
O43 Sn29 Sn15 37.7(2) . . ?
O68 Sn29 Sn15 119.8(3) . . ?
C113 Sn29 Sn15 137.8(5) . . ?
N2 Sn29 Sn15 85.2(4) . . ?
O38 Sn30 O43 90.2(4) . . ?
O38 Sn30 O62 76.1(4) . . ?
O43 Sn30 O62 86.9(4) . . ?
O38 Sn30 O59 85.6(3) . . ?
O43 Sn30 O59 76.7(3) . . ?
O62 Sn30 O59 155.4(4) . . ?
O38 Sn30 C117 167.3(7) . . ?
O43 Sn30 C117 102.4(7) . . ?
O62 Sn30 C117 104.1(7) . . ?
O59 Sn30 C117 97.4(7) . . ?
O38 Sn30 O64 75.2(4) . . ?
O43 Sn30 O64 164.8(4) . . ?
O62 Sn30 O64 93.5(4) . . ?
O59 Sn30 O64 97.6(4) . . ?
C117 Sn30 O64 92.2(7) . . ?
O38 Sn30 Sn15 86.9(2) . . ?
O43 Sn30 Sn15 38.0(2) . . ?
O62 Sn30 Sn15 122.6(3) . . ?
O59 Sn30 Sn15 38.7(3) . . ?
C117 Sn30 Sn15 103.2(7) . . ?
O64 Sn30 Sn15 134.5(3) . . ?
O38 Sn31 O39 90.0(4) . . ?
O38 Sn31 O62 75.9(4) . . ?
O39 Sn31 O62 164.8(4) . . ?
O38 Sn31 O57 86.0(4) . . ?
O39 Sn31 O57 76.5(4) . . ?
O62 Sn31 O57 96.6(4) . . ?
O38 Sn31 O44 75.8(4) . . ?
O39 Sn31 O44 88.2(4) . . ?
O62 Sn31 O44 93.7(4) . . ?
O57 Sn31 O44 156.3(4) . . ?
O38 Sn31 C121 156.1(11) . . ?
O39 Sn31 C121 105.5(13) . . ?
O62 Sn31 C121 89.7(13) . . ?
O57 Sn31 C121 115.0(10) . . ?
O44 Sn31 C121 86.3(11) . . ?
O38 Sn31 Sn21 86.2(2) . . ?
O39 Sn31 Sn21 37.4(3) . . ?
O62 Sn31 Sn21 133.9(2) . . ?
O57 Sn31 Sn21 39.1(3) . . ?
O44 Sn31 Sn21 122.9(3) . . ?
C121 Sn31 Sn21 117.2(11) . . ?
O38 Sn31 Sn32 36.2(2) . . ?
O39 Sn31 Sn32 83.8(3) . . ?
O62 Sn31 Sn32 87.8(3) . . ?
O57 Sn31 Sn32 118.9(3) . . ?
O44 Sn31 Sn32 40.2(3) . . ?
C121 Sn31 Sn32 126.0(10) . . ?
Sn21 Sn31 Sn32 102.28(4) . . ?
O38 Sn32 O53 90.3(4) . . ?
O38 Sn32 O51 85.3(3) . . ?
O53 Sn32 O51 77.4(4) . . ?
O38 Sn32 O64 75.4(4) . . ?
O53 Sn32 O64 86.9(4) . . ?
O51 Sn32 O64 155.0(4) . . ?
O38 Sn32 O44 75.9(4) . . ?
O53 Sn32 O44 165.7(4) . . ?
O51 Sn32 O44 97.3(4) . . ?
O64 Sn32 O44 93.1(4) . . ?
O38 Sn32 C125 169.5(10) . . ?
O53 Sn32 C125 92.1(9) . . ?
O51 Sn32 C125 105.2(10) . . ?
O64 Sn32 C125 94.6(10) . . ?
O44 Sn32 C125 102.2(9) . . ?
O38 Sn32 Sn27 86.0(2) . . ?
O53 Sn32 Sn27 37.9(3) . . ?
O51 Sn32 Sn27 39.6(3) . . ?
O64 Sn32 Sn27 121.8(3) . . ?
O44 Sn32 Sn27 135.0(3) . . ?
C125 Sn32 Sn27 102.0(10) . . ?
O38 Sn32 Sn31 36.7(3) . . ?
O53 Sn32 Sn31 125.9(3) . . ?
O51 Sn32 Sn31 86.4(3) . . ?
O64 Sn32 Sn31 87.3(3) . . ?
O44 Sn32 Sn31 39.9(3) . . ?
C125 Sn32 Sn31 142.0(9) . . ?
Sn27 Sn32 Sn31 109.09(4) . . ?
O51 Sn33 O31 107.0(4) . . ?
O51 Sn33 O39 91.5(4) . . ?
O31 Sn33 O39 76.5(3) . . ?
O51 Sn33 C129 98.4(8) . . ?
O31 Sn33 C129 96.7(6) . . ?
O39 Sn33 C129 169.3(8) . . ?
O51 Sn33 O66 87.7(4) . . ?
O31 Sn33 O66 155.1(4) . . ?
O39 Sn33 O66 83.3(4) . . ?
C129 Sn33 O66 101.0(6) . . ?
O51 Sn33 N7 160.5(4) . . ?
O31 Sn33 N7 89.4(4) . . ?
O39 Sn33 N7 82.0(4) . . ?
C129 Sn33 N7 89.8(8) . . ?
O66 Sn33 N7 73.4(5) . . ?
O51 Sn33 Sn21 99.1(3) . . ?
O31 Sn33 Sn21 39.4(2) . . ?
O39 Sn33 Sn21 37.2(2) . . ?
C129 Sn33 Sn21 135.9(6) . . ?
O66 Sn33 Sn21 119.7(3) . . ?
N7 Sn33 Sn21 86.8(3) . . ?
O59 Sn34 O21 105.1(4) . . ?
O59 Sn34 O53 91.3(4) . . ?
O21 Sn34 O53 78.0(4) . . ?
O59 Sn34 O101 91.4(4) . . ?
O21 Sn34 O101 154.4(4) . . ?
O53 Sn34 O101 82.2(4) . . ?
O59 Sn34 C133 92.5(7) . . ?
O21 Sn34 C133 103.1(8) . . ?
O53 Sn34 C133 175.6(7) . . ?
O101 Sn34 C133 95.6(8) . . ?
O59 Sn34 N8 162.2(6) . . ?
O21 Sn34 N8 88.2(6) . . ?
O53 Sn34 N8 79.8(6) . . ?
O101 Sn34 N8 72.3(6) . . ?
C133 Sn34 N8 95.9(8) . . ?
O59 Sn34 Sn27 98.3(3) . . ?
O21 Sn34 Sn27 40.4(3) . . ?
O53 Sn34 Sn27 37.6(2) . . ?
O101 Sn34 Sn27 118.8(4) . . ?
C133 Sn34 Sn27 143.5(7) . . ?
N8 Sn34 Sn27 84.1(5) . . ?
O48 Na1 O14 97.3(4) . . ?
O48 Na1 O11 96.9(4) . . ?
O14 Na1 O11 88.8(3) . . ?
O48 Na1 O19 162.5(4) . . ?
O14 Na1 O19 95.9(3) . . ?
O11 Na1 O19 94.9(3) . . ?
O48 Na1 O9 93.1(4) . . ?
O14 Na1 O9 101.4(3) . . ?
O11 Na1 O9 164.6(4) . . ?
O19 Na1 O9 72.9(3) . . ?
O48 Na1 O10 92.9(3) . . ?
O14 Na1 O10 165.5(4) . . ?
O11 Na1 O10 100.2(3) . . ?
O19 Na1 O10 72.2(3) . . ?
O9 Na1 O10 67.6(3) . . ?
O48 Na1 Sn22 130.6(3) . . ?
O14 Na1 Sn22 91.2(3) . . ?
O11 Na1 Sn22 132.0(3) . . ?
O19 Na1 Sn22 37.4(2) . . ?
O9 Na1 Sn22 37.61(19) . . ?
O10 Na1 Sn22 74.3(2) . . ?
O48 Na1 Sn12 129.8(3) . . ?
O14 Na1 Sn12 132.6(3) . . ?
O11 Na1 Sn12 90.4(2) . . ?
O19 Na1 Sn12 37.1(2) . . ?
O9 Na1 Sn12 74.3(2) . . ?
O10 Na1 Sn12 37.06(19) . . ?
Sn22 Na1 Sn12 56.19(8) . . ?
O48 Na1 Sn26 86.7(3) . . ?
O14 Na1 Sn26 135.5(3) . . ?
O11 Na1 Sn26 134.9(3) . . ?
O19 Na1 Sn26 75.8(2) . . ?
O9 Na1 Sn26 34.1(2) . . ?
O10 Na1 Sn26 34.7(2) . . ?
Sn22 Na1 Sn26 55.66(8) . . ?
Sn12 Na1 Sn26 55.71(8) . . ?
O61 Na2 O45 118.6(5) . . ?
O61 Na2 O55 113.2(5) . . ?
O45 Na2 O55 112.8(5) . . ?
O61 Na2 O107 76.6(3) . . ?
O45 Na2 O107 76.1(4) . . ?
O55 Na2 O107 77.4(3) . . ?
O61 Na2 O60 105.4(4) . . ?
O45 Na2 O60 69.6(3) . . ?
O55 Na2 O60 131.2(4) . . ?
O107 Na2 O60 141.9(4) . . ?
O61 Na2 O49 67.3(3) . . ?
O45 Na2 O49 133.2(4) . . ?
O55 Na2 O49 104.2(4) . . ?
O107 Na2 O49 141.4(4) . . ?
O60 Na2 O49 64.6(3) . . ?
O61 Na2 O47 129.1(4) . . ?
O45 Na2 O47 104.3(4) . . ?
O55 Na2 O47 68.7(3) . . ?
O107 Na2 O47 143.4(4) . . ?
O60 Na2 O47 64.0(3) . . ?
O49 Na2 O47 63.5(3) . . ?
C137 O3 Sn16 120.1(12) . . ?
Sn29 O4 Sn11 133.6(5) . . ?
Sn29 O4 Sn15 102.0(4) . . ?
Sn11 O4 Sn15 100.8(4) . . ?
Sn6 O5 Sn3 106.6(4) . . ?
Sn13 O6 Sn10 104.8(4) . . ?
Sn13 O6 Sn12 103.0(4) . . ?
Sn10 O6 Sn12 146.0(4) . . ?
Sn7 O7 Sn1 124.9(4) . . ?
Sn7 O7 Sn5 98.0(3) . . ?
Sn1 O7 Sn5 134.9(4) . . ?
Sn15 O8 Sn11 105.6(4) . . ?
Sn15 O8 Sn14 149.5(5) . . ?
Sn11 O8 Sn14 104.3(4) . . ?
Sn19 O9 Sn26 106.0(4) . . ?
Sn19 O9 Sn22 135.1(4) . . ?
Sn26 O9 Sn22 104.2(4) . . ?
Sn19 O9 Na1 110.5(4) . . ?
Sn26 O9 Na1 101.5(4) . . ?
Sn22 O9 Na1 94.9(3) . . ?
Sn4 O10 Sn26 105.6(3) . . ?
Sn4 O10 Sn12 136.3(5) . . ?
Sn26 O10 Sn12 104.5(4) . . ?
Sn4 O10 Na1 110.1(4) . . ?
Sn26 O10 Na1 99.6(4) . . ?
Sn12 O10 Na1 95.1(3) . . ?
Sn10 O11 Sn1 103.8(3) . . ?
Sn10 O11 Na1 114.3(4) . . ?
Sn1 O11 Na1 126.4(4) . . ?
Sn16 O12 Sn3 126.2(4) . . ?
Sn28 O13 Sn8 135.6(5) . . ?
Sn28 O13 Sn6 116.3(4) . . ?
Sn8 O13 Sn6 98.6(3) . . ?
Sn18 O14 Sn8 103.2(3) . . ?
Sn18 O14 Na1 114.2(4) . . ?
Sn8 O14 Na1 127.6(4) . . ?
Sn7 O15 Sn5 97.6(3) . . ?
Sn7 O15 Sn25 103.2(4) . . ?
Sn5 O15 Sn25 130.9(4) . . ?
Sn9 O16 Sn22 103.4(4) . . ?
Sn9 O16 Sn23 98.0(4) . . ?
Sn22 O16 Sn23 99.9(4) . . ?
Sn13 O17 Sn3 145.2(5) . . ?
Sn13 O17 Sn9 102.4(4) . . ?
Sn3 O17 Sn9 102.8(4) . . ?
Sn24 O18 Sn18 123.6(5) . . ?
Sn24 O18 Sn19 102.4(4) . . ?
Sn18 O18 Sn19 133.9(5) . . ?
Sn12 O19 Sn22 101.2(4) . . ?
Sn12 O19 Sn9 101.1(4) . . ?
Sn22 O19 Sn9 101.1(4) . . ?
Sn12 O19 Na1 97.4(3) . . ?
Sn22 O19 Na1 96.3(3) . . ?
Sn9 O19 Na1 151.5(4) . . ?
Sn7 O20 Sn10 122.7(4) . . ?
Sn7 O20 Sn4 101.5(4) . . ?
Sn10 O20 Sn4 135.7(5) . . ?
Sn34 O21 Sn14 134.5(5) . . ?
Sn34 O21 Sn27 100.6(4) . . ?
Sn14 O21 Sn27 99.4(4) . . ?
Sn23 O22 Sn3 146.3(5) . . ?
Sn23 O22 Sn9 102.1(4) . . ?
Sn3 O22 Sn9 103.0(4) . . ?
Sn27 O23 Sn2 151.3(5) . . ?
Sn27 O23 Sn14 104.4(4) . . ?
Sn2 O23 Sn14 104.1(4) . . ?
Sn4 O24 Sn20 136.5(5) . . ?
Sn4 O24 Sn26 103.4(4) . . ?
Sn20 O24 Sn26 103.1(4) . . ?
C161 O25 Sn11 115.5(10) . . ?
Sn20 O26 Sn17 107.0(4) . . ?
Sn20 O26 Sn25 107.3(4) . . ?
Sn17 O26 Sn25 106.1(4) . . ?
Sn4 O27 Sn7 103.0(4) . . ?
Sn4 O27 Sn25 137.7(5) . . ?
Sn7 O27 Sn25 101.0(4) . . ?
Sn12 O28 Sn9 103.6(4) . . ?
Sn12 O28 Sn13 100.0(4) . . ?
Sn9 O28 Sn13 97.8(4) . . ?
Sn16 O29 Sn13 133.8(4) . . ?
Sn16 O29 Sn10 126.8(4) . . ?
Sn13 O29 Sn10 98.2(4) . . ?
Sn23 O30 Sn18 104.9(4) . . ?
Sn23 O30 Sn22 103.2(4) . . ?
Sn18 O30 Sn22 146.4(4) . . ?
Sn33 O31 Sn2 132.3(5) . . ?
Sn33 O31 Sn21 101.9(4) . . ?
Sn2 O31 Sn21 100.2(4) . . ?
Sn24 O32 Sn8 125.9(4) . . ?
Sn24 O32 Sn5 97.6(4) . . ?
Sn8 O32 Sn5 133.8(4) . . ?
Sn1 O33 Sn10 103.2(4) . . ?
Sn16 O34 Sn1 134.4(5) . . ?
Sn16 O34 Sn6 117.0(4) . . ?
Sn1 O34 Sn6 100.0(4) . . ?
Sn19 O35 Sn20 136.5(5) . . ?
Sn19 O35 Sn26 102.1(3) . . ?
Sn20 O35 Sn26 103.2(4) . . ?
Sn12 O36 Sn22 104.7(4) . . ?
Sn12 O36 Sn26 100.5(4) . . ?
Sn22 O36 Sn26 98.6(4) . . ?
Sn21 O37 Sn11 150.7(5) . . ?
Sn21 O37 Sn2 105.0(4) . . ?
Sn11 O37 Sn2 104.1(4) . . ?
Sn32 O38 Sn30 107.3(4) . . ?
Sn32 O38 Sn31 107.1(4) . . ?
Sn30 O38 Sn31 106.4(4) . . ?
Sn21 O39 Sn33 104.1(4) . . ?
Sn21 O39 Sn31 103.3(4) . . ?
Sn33 O39 Sn31 137.0(5) . . ?
Sn24 O40 Sn17 103.3(4) . . ?
Sn24 O40 Sn5 96.4(4) . . ?
Sn17 O40 Sn5 130.4(5) . . ?
Sn1 O41 Sn8 145.8(4) . . ?
Sn1 O41 Sn6 104.3(4) . . ?
Sn8 O41 Sn6 103.8(4) . . ?
C154 O42 Sn2 115.3(10) . . ?
Sn15 O43 Sn29 103.8(4) . . ?
Sn15 O43 Sn30 102.9(4) . . ?
Sn29 O43 Sn30 138.7(5) . . ?
Sn32 O44 Sn31 100.0(4) . . ?
C161 O45 Na2 150.6(15) . . ?
Sn18 O46 Sn8 104.3(4) . . ?
Sn25 O47 Sn20 103.6(4) . . ?
Sn25 O47 Na2 98.4(4) . . ?
Sn20 O47 Na2 98.8(4) . . ?
Sn5 O48 Na1 132.8(5) . . ?
Sn20 O49 Sn17 103.6(4) . . ?
Sn20 O49 Na2 101.5(4) . . ?
Sn17 O49 Na2 98.0(4) . . ?
C155 O50 Sn14 113.9(9) . . ?
Sn33 O51 Sn27 127.4(4) . . ?
Sn33 O51 Sn32 129.7(4) . . ?
Sn27 O51 Sn32 99.9(4) . . ?
Sn19 O52 Sn24 103.4(4) . . ?
Sn19 O52 Sn17 137.4(5) . . ?
Sn24 O52 Sn17 101.4(4) . . ?
Sn27 O53 Sn32 102.8(5) . . ?
Sn27 O53 Sn34 103.7(4) . . ?
Sn32 O53 Sn34 138.0(5) . . ?
Sn28 O54 Sn23 133.3(5) . . ?
Sn28 O54 Sn18 127.3(5) . . ?
Sn23 O54 Sn18 98.2(4) . . ?
C154 O55 Na2 139.1(13) . . ?
Sn28 O56 Sn3 125.2(5) . . ?
Sn29 O57 Sn21 127.1(5) . . ?
Sn29 O57 Sn31 129.4(5) . . ?
Sn21 O57 Sn31 100.2(4) . . ?
Sn15 O59 Sn34 128.3(4) . . ?
Sn15 O59 Sn30 101.1(4) . . ?
Sn34 O59 Sn30 128.1(4) . . ?
Sn17 O60 Sn25 103.2(4) . . ?
Sn17 O60 Na2 99.5(4) . . ?
Sn25 O60 Na2 100.0(4) . . ?
C155 O61 Na2 145.2(13) . . ?
Sn30 O62 Sn31 100.5(4) . . ?
Sn32 O64 Sn30 101.0(4) . . ?
C167 O65 Sn28 122.1(13) . . ?
C173 O66 Sn33 118.6(13) . . ?
C143 O68 Sn29 120.2(13) . . ?
C179 O101 Sn34 119.1(16) . . ?
Sn2 O107 Sn11 101.5(3) . . ?
Sn2 O107 Sn14 102.1(4) . . ?
Sn11 O107 Sn14 102.1(4) . . ?
Sn2 O107 Na2 116.0(4) . . ?
Sn11 O107 Na2 117.1(4) . . ?
Sn14 O107 Na2 115.7(4) . . ?
C144 N2 C148 119(2) . . ?
C144 N2 Sn29 114.0(15) . . ?
C148 N2 Sn29 126.2(14) . . ?
C184 N8 C180 122(2) . . ?
C184 N8 Sn34 124.9(18) . . ?
C180 N8 Sn34 113.2(18) . . ?
C2 C1 Sn1 120.0(12) . . ?
C2 C1 H1A 107.3 . . ?
Sn1 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
Sn1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
C1 C2 C3 111.4(14) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 109.9(15) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn2 117.9(11) . . ?
C6 C5 H5A 107.8 . . ?
Sn2 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
Sn2 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 C7 105.1(13) . . ?
C5 C6 H6A 110.7 . . ?
C7 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
C7 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 C6 106.5(15) . . ?
C8 C7 H7A 110.4 . . ?
C6 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Sn3 114.2(11) . . ?
C10 C9 H9A 108.7 . . ?
Sn3 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
Sn3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 111.8(14) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.5(15) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
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 . . ?
C14 C13 Sn4 111.4(15) . . ?
C14 C13 H13A 109.3 . . ?
Sn4 C13 H13A 109.3 . . ?
C14 C13 H13I 109.3 . . ?
Sn4 C13 H13I 109.3 . . ?
H13A C13 H13I 108.0 . . ?
C13 C14 C15 116.1(16) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 111.2(16) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
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 . . ?
C18 C17 Sn5 112.4(12) . . ?
C18 C17 H17A 109.1 . . ?
Sn5 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
Sn5 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 110.9(14) . . ?
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 106.7(15) . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
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 . . ?
C22 C21 Sn6 113.6(11) . . ?
C22 C21 H21A 108.8 . . ?
Sn6 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
Sn6 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 110.6(13) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 109.9(14) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
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 . . ?
C26 C25 Sn7 124.3(19) . . ?
C26 C25 H25A 106.3 . . ?
Sn7 C25 H25A 106.3 . . ?
C26 C25 H25B 106.3 . . ?
Sn7 C25 H25B 106.3 . . ?
H25A C25 H25B 106.4 . . ?
C25 C26 C27 116.6(18) . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
C27 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 105.4(15) . . ?
C26 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
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 . . ?
C30 C29 Sn8 113.5(16) . . ?
C30 C29 H29A 108.9 . . ?
Sn8 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
Sn8 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 107.5(15) . . ?
C29 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
C29 C30 H30C 110.2 . . ?
C31 C30 H30C 110.2 . . ?
H30B C30 H30C 108.5 . . ?
C32 C31 C30 102.5(15) . . ?
C32 C31 H31C 111.3 . . ?
C30 C31 H31C 111.3 . . ?
C32 C31 H31F 111.3 . . ?
C30 C31 H31F 111.3 . . ?
H31C C31 H31F 109.2 . . ?
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 . . ?
C34 C33 Sn9 116.6(16) . . ?
C34 C33 H33A 108.1 . . ?
Sn9 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
Sn9 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 110.6(15) . . ?
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 111.8(16) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
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 . . ?
C38 C37 Sn10 116.6(16) . . ?
C38 C37 H37A 108.1 . . ?
Sn10 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
Sn10 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 107.9(16) . . ?
C37 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 103.8(15) . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
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 . . ?
C42 C41 Sn11 117.3(11) . . ?
C42 C41 H41A 108.0 . . ?
Sn11 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
Sn11 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 C43 108.2(13) . . ?
C41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C42 107.6(14) . . ?
C44 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
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 . . ?
C46 C45 Sn12 110.6(15) . . ?
C46 C45 H45A 109.5 . . ?
Sn12 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
Sn12 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 109.0(16) . . ?
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 . . ?
C46 C47 C48 103.4(15) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
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 . . ?
C50 C49 Sn13 108.9(16) . . ?
C50 C49 H49A 109.9 . . ?
Sn13 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
Sn13 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C49 C50 C51 106.6(16) . . ?
C49 C50 H50C 110.4 . . ?
C51 C50 H50C 110.4 . . ?
C49 C50 H50D 110.4 . . ?
C51 C50 H50D 110.4 . . ?
H50C C50 H50D 108.6 . . ?
C50 C51 C52 103.9(16) . . ?
C50 C51 H51C 111.0 . . ?
C52 C51 H51C 111.0 . . ?
C50 C51 H51D 111.0 . . ?
C52 C51 H51D 111.0 . . ?
H51C C51 H51D 109.0 . . ?
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 . . ?
C54 C53 Sn14 120.5(13) . . ?
C54 C53 H53A 107.2 . . ?
Sn14 C53 H53A 107.2 . . ?
C54 C53 H53B 107.2 . . ?
Sn14 C53 H53B 107.2 . . ?
H53A C53 H53B 106.8 . . ?
C53 C54 C55 107.6(14) . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C56 C55 C54 102.0(14) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Sn15 113.9(18) . . ?
C58 C57 H57A 108.8 . . ?
Sn15 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
Sn15 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 109.6(14) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 108.7(14) . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Sn16 123.9(17) . . ?
C62 C61 H61A 106.4 . . ?
Sn16 C61 H61A 106.4 . . ?
C62 C61 H61B 106.4 . . ?
Sn16 C61 H61B 106.4 . . ?
H61A C61 H61B 106.4 . . ?
C61 C62 C63 109.2(16) . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C62 106.0(16) . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Sn17 113.2(12) . . ?
C66 C65 H65A 108.9 . . ?
Sn17 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
Sn17 C65 H65B 108.9 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C67 109.0(14) . . ?
C65 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C68 C67 C66 107.1(15) . . ?
C68 C67 H67A 110.3 . . ?
C66 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
C66 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Sn18 119.4(19) . . ?
C70 C69 H69A 107.5 . . ?
Sn18 C69 H69A 107.5 . . ?
C70 C69 H69B 107.5 . . ?
Sn18 C69 H69B 107.5 . . ?
H69A C69 H69B 107.0 . . ?
C69 C70 C71 106.0(17) . . ?
C69 C70 H70A 110.5 . . ?
C71 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
C71 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C72 C71 C70 102.9(16) . . ?
C72 C71 H71A 111.2 . . ?
C70 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
C70 C71 H71B 111.2 . . ?
H71A C71 H71B 109.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 Sn19 112.6(14) . . ?
C74 C73 H73A 109.1 . . ?
Sn19 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
Sn19 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 C75 106.7(14) . . ?
C73 C74 H74A 110.4 . . ?
C75 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C75 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C76 C75 C74 105.7(15) . . ?
C76 C75 H75A 110.6 . . ?
C74 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 Sn20 109.0(11) . . ?
C78 C77 H77A 109.9 . . ?
Sn20 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
Sn20 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C79 C78 C77 111.9(14) . . ?
C79 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
C79 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C78 C79 C80 107.8(14) . . ?
C78 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 Sn21 113.8(17) . . ?
C82 C81 H81A 108.8 . . ?
Sn21 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
Sn21 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C81 C82 C83 104.8(16) . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
C83 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
C82 C83 C84 104.0(16) . . ?
C82 C83 H83A 110.9 . . ?
C84 C83 H83A 110.9 . . ?
C82 C83 H83B 111.0 . . ?
C84 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
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 . . ?
C86 C85 Sn22 113.5(11) . . ?
C86 C85 H85A 108.9 . . ?
Sn22 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
Sn22 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C85 C86 C87 109.6(13) . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
C87 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
C88 C87 C86 106.2(13) . . ?
C88 C87 H87A 110.5 . . ?
C86 C87 H87A 110.5 . . ?
C88 C87 H87B 110.5 . . ?
C86 C87 H87B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
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 . . ?
C90 C89 Sn23 116.1(18) . . ?
C90 C89 H89A 108.3 . . ?
Sn23 C89 H89A 108.3 . . ?
C90 C89 H89B 108.3 . . ?
Sn23 C89 H89B 108.3 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 108.7(16) . . ?
C91 C90 H90A 110.0 . . ?
C89 C90 H90A 110.0 . . ?
C91 C90 H90B 110.0 . . ?
C89 C90 H90B 110.0 . . ?
H90A C90 H90B 108.3 . . ?
C90 C91 C92 109.1(16) . . ?
C90 C91 H91A 109.9 . . ?
C92 C91 H91A 109.9 . . ?
C90 C91 H91B 109.9 . . ?
C92 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 Sn24 105(2) . . ?
C94 C93 H93A 110.8 . . ?
Sn24 C93 H93A 110.8 . . ?
C94 C93 H93C 110.8 . . ?
Sn24 C93 H93C 110.8 . . ?
H93A C93 H93C 108.9 . . ?
C93 C94 C95 110.8(17) . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94D 109.5 . . ?
C95 C94 H94D 109.5 . . ?
H94A C94 H94D 108.1 . . ?
C96 C95 C94 108.1(16) . . ?
C96 C95 H95A 110.1 . . ?
C94 C95 H95A 110.1 . . ?
C96 C95 H95C 110.1 . . ?
C94 C95 H95C 110.1 . . ?
H95A C95 H95C 108.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 Sn25 113.5(10) . . ?
C98 C97 H97A 108.9 . . ?
Sn25 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
Sn25 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C97 C98 C99 109.9(13) . . ?
C97 C98 H98A 109.7 . . ?
C99 C98 H98A 109.7 . . ?
C97 C98 H98B 109.7 . . ?
C99 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
C98 C99 C100 108.3(14) . . ?
C98 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
C98 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C102 C101 Sn26 118.6(16) . . ?
C102 C101 H10F 107.7 . . ?
Sn26 C101 H10F 107.7 . . ?
C102 C101 H10X 107.7 . . ?
Sn26 C101 H10X 107.7 . . ?
H10F C101 H10X 107.1 . . ?
C101 C102 C103 107.0(16) . . ?
C101 C102 H10G 110.3 . . ?
C103 C102 H10G 110.3 . . ?
C101 C102 H10H 110.3 . . ?
C103 C102 H10H 110.3 . . ?
H10G C102 H10H 108.6 . . ?
C104 C103 C102 104.9(16) . . ?
C104 C103 H10I 110.8 . . ?
C102 C103 H10I 110.8 . . ?
C104 C103 H10Y 110.8 . . ?
C102 C103 H10Y 110.8 . . ?
H10I C103 H10Y 108.8 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C106 C105 Sn27 109.4(13) . . ?
C106 C105 H10M 109.8 . . ?
Sn27 C105 H10M 109.8 . . ?
C106 C105 H10N 109.8 . . ?
Sn27 C105 H10N 109.8 . . ?
H10M C105 H10N 108.2 . . ?
C105 C106 C107 109.4(14) . . ?
C105 C106 H10O 109.8 . . ?
C107 C106 H10O 109.8 . . ?
C105 C106 H10P 109.8 . . ?
C107 C106 H10P 109.8 . . ?
H10O C106 H10P 108.2 . . ?
C106 C107 C108 104.2(14) . . ?
C106 C107 H10Q 110.9 . . ?
C108 C107 H10Q 110.9 . . ?
C106 C107 H10R 110.9 . . ?
C108 C107 H10R 110.9 . . ?
H10Q C107 H10R 108.9 . . ?
C107 C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C110 C109 Sn28 110.5(14) . . ?
C110 C109 H10V 109.6 . . ?
Sn28 C109 H10V 109.6 . . ?
C110 C109 H10W 109.6 . . ?
Sn28 C109 H10W 109.6 . . ?
H10V C109 H10W 108.1 . . ?
C109 C110 C111 111.1(15) . . ?
C109 C110 H11C 109.4 . . ?
C111 C110 H11C 109.4 . . ?
C109 C110 H11I 109.4 . . ?
C111 C110 H11I 109.4 . . ?
H11C C110 H11I 108.0 . . ?
C110 C111 C112 98.4(13) . . ?
C110 C111 H11D 112.1 . . ?
C112 C111 H11D 112.1 . . ?
C110 C111 H11E 112.1 . . ?
C112 C111 H11E 112.1 . . ?
H11D C111 H11E 109.7 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C114 C113 Sn29 114.4(13) . . ?
C114 C113 H11J 108.7 . . ?
Sn29 C113 H11J 108.7 . . ?
C114 C113 H11K 108.7 . . ?
Sn29 C113 H11K 108.7 . . ?
H11J C113 H11K 107.6 . . ?
C113 C114 C115 108.5(14) . . ?
C113 C114 H14E 110.0 . . ?
C115 C114 H14E 110.0 . . ?
C113 C114 H14F 110.0 . . ?
C115 C114 H14F 110.0 . . ?
H14E C114 H14F 108.4 . . ?
C116 C115 C114 101.7(14) . . ?
C116 C115 H15E 111.4 . . ?
C114 C115 H15E 111.4 . . ?
C116 C115 H15F 111.4 . . ?
C114 C115 H15F 111.4 . . ?
H15E C115 H15F 109.3 . . ?
C115 C116 H16G 109.5 . . ?
C115 C116 H16H 109.5 . . ?
H16G C116 H16H 109.5 . . ?
C115 C116 H16I 109.5 . . ?
H16G C116 H16I 109.5 . . ?
H16H C116 H16I 109.5 . . ?
C118 C117 Sn30 113.4(16) . . ?
C118 C117 H11L 108.9 . . ?
Sn30 C117 H11L 108.9 . . ?
C118 C117 H11M 108.9 . . ?
Sn30 C117 H11M 108.9 . . ?
H11L C117 H11M 107.7 . . ?
C117 C118 C119 106.6(15) . . ?
C117 C118 H11T 110.4 . . ?
C119 C118 H11T 110.4 . . ?
C117 C118 H11U 110.4 . . ?
C119 C118 H11U 110.4 . . ?
H11T C118 H11U 108.6 . . ?
C120 C119 C118 104.8(16) . . ?
C120 C119 H11V 110.8 . . ?
C118 C119 H11V 110.8 . . ?
C120 C119 H11W 110.8 . . ?
C118 C119 H11W 110.8 . . ?
H11V C119 H11W 108.9 . . ?
C119 C120 H12G 109.5 . . ?
C119 C120 H12H 109.5 . . ?
H12G C120 H12H 109.5 . . ?
C119 C120 H12I 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C122 C121 Sn31 96(2) . . ?
C122 C121 H12J 112.7 . . ?
Sn31 C121 H12J 112.6 . . ?
C122 C121 H12Q 112.6 . . ?
Sn31 C121 H12Q 112.6 . . ?
H12J C121 H12Q 110.1 . . ?
C121 C122 C123 109.7(19) . . ?
C121 C122 H12K 109.7 . . ?
C123 C122 H12K 109.7 . . ?
C121 C122 H12L 109.8 . . ?
C123 C122 H12L 109.8 . . ?
H12K C122 H12L 108.2 . . ?
C124 C123 C122 103.5(17) . . ?
C124 C123 H12M 111.1 . . ?
C122 C123 H12M 111.1 . . ?
C124 C123 H12Z 111.1 . . ?
C122 C123 H12Z 111.0 . . ?
H12M C123 H12Z 109.0 . . ?
C123 C124 H12N 109.5 . . ?
C123 C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C123 C124 H12P 109.5 . . ?
H12N C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
C126 C125 Sn32 110(2) . . ?
C126 C125 H12D 109.6 . . ?
Sn32 C125 H12D 109.6 . . ?
C126 C125 H12E 109.6 . . ?
Sn32 C125 H12E 109.6 . . ?
H12D C125 H12E 108.1 . . ?
C125 C126 C127 106.0(17) . . ?
C125 C126 H26E 110.5 . . ?
C127 C126 H26E 110.5 . . ?
C125 C126 H26F 110.5 . . ?
C127 C126 H26F 110.5 . . ?
H26E C126 H26F 108.7 . . ?
C128 C127 C126 101.8(16) . . ?
C128 C127 H27E 111.4 . . ?
C126 C127 H27E 111.4 . . ?
C128 C127 H27F 111.4 . . ?
C126 C127 H27F 111.4 . . ?
H27E C127 H27F 109.3 . . ?
C127 C128 H28G 109.5 . . ?
C127 C128 H28H 109.5 . . ?
H28G C128 H28H 109.5 . . ?
C127 C128 H28I 109.5 . . ?
H28G C128 H28I 109.5 . . ?
H28H C128 H28I 109.5 . . ?
C130 C129 Sn33 116.9(14) . . ?
C130 C129 H12F 108.1 . . ?
Sn33 C129 H12F 108.1 . . ?
C130 C129 H12R 108.1 . . ?
Sn33 C129 H12R 108.1 . . ?
H12F C129 H12R 107.3 . . ?
C129 C130 C131 108.6(15) . . ?
C129 C130 H13B 110.0 . . ?
C131 C130 H13B 110.0 . . ?
C129 C130 H13C 110.0 . . ?
C131 C130 H13C 110.0 . . ?
H13B C130 H13C 108.3 . . ?
C132 C131 C130 100.3(14) . . ?
C132 C131 H13D 111.7 . . ?
C130 C131 H13D 111.7 . . ?
C132 C131 H13E 111.7 . . ?
C130 C131 H13E 111.7 . . ?
H13D C131 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 C133 Sn34 119.5(15) . . ?
C134 C133 H13R 107.5 . . ?
Sn34 C133 H13R 107.5 . . ?
C134 C133 H13S 107.5 . . ?
Sn34 C133 H13S 107.5 . . ?
H13R C133 H13S 107.0 . . ?
C133 C134 C135 111.1(16) . . ?
C133 C134 H13J 109.4 . . ?
C135 C134 H13J 109.4 . . ?
C133 C134 H13K 109.4 . . ?
C135 C134 H13K 109.4 . . ?
H13J C134 H13K 108.0 . . ?
C136 C135 C134 103.8(15) . . ?
C136 C135 H13L 111.0 . . ?
C134 C135 H13L 111.0 . . ?
C136 C135 H13M 111.0 . . ?
C134 C135 H13M 111.0 . . ?
H13L C135 H13M 109.0 . . ?
C135 C136 H13N 109.5 . . ?
C135 C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
H13N C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
O1 C137 O3 122.7(17) . . ?
O1 C137 C138 120(2) . . ?
O3 C137 C138 117.6(19) . . ?
C139 C138 N1 120.0 . . ?
C139 C138 C137 123.8(15) . . ?
N1 C138 C137 116.1(15) . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H13Q 120.0 . . ?
C138 C139 H13Q 120.0 . . ?
C139 C140 C141 120.0 . . ?
C139 C140 H14G 120.0 . . ?
C141 C140 H14G 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 H14H 120.0 . . ?
C140 C141 H14H 120.0 . . ?
C141 C142 N1 120.0 . . ?
C141 C142 H14I 120.0 . . ?
N1 C142 H14I 120.0 . . ?
C142 N1 C138 120.0 . . ?
C142 N1 Sn16 128.4(8) . . ?
C138 N1 Sn16 110.7(8) . . ?
O93 C143 O68 125(2) . . ?
O93 C143 C144 118(2) . . ?
O68 C143 C144 117.0(19) . . ?
N2 C144 C145 124(2) . . ?
N2 C144 C143 114.8(19) . . ?
C145 C144 C143 121(2) . . ?
C144 C145 C146 116(2) . . ?
C144 C145 H14J 121.8 . . ?
C146 C145 H14J 121.8 . . ?
C147 C146 C145 122(2) . . ?
C147 C146 H14K 118.9 . . ?
C145 C146 H14K 118.9 . . ?
C146 C147 C148 117(2) . . ?
C146 C147 H14L 121.3 . . ?
C148 C147 H14L 121.3 . . ?
N2 C148 C147 120(2) . . ?
N2 C148 H14M 119.9 . . ?
C147 C148 H14M 119.9 . . ?
C150 C149 N3 120.0 . . ?
C150 C149 C154 123.8(12) . . ?
N3 C149 C154 116.1(12) . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H15G 120.0 . . ?
C151 C150 H15G 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 H15H 120.0 . . ?
C150 C151 H15H 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H15I 120.0 . . ?
C151 C152 H15I 120.0 . . ?
C152 C153 N3 120.0 . . ?
C152 C153 H15J 120.0 . . ?
N3 C153 H15J 120.0 . . ?
C153 N3 C149 120.0 . . ?
O55 C154 O42 130.4(15) . . ?
O55 C154 C149 115.9(15) . . ?
O42 C154 C149 113.6(14) . . ?
O61 C155 O50 129.2(14) . . ?
O61 C155 C156 119.5(15) . . ?
O50 C155 C156 111.3(14) . . ?
N4 C156 C160 120.0 . . ?
N4 C156 C155 114.2(11) . . ?
C160 C156 C155 125.8(11) . . ?
C157 N4 C156 120.0 . . ?
N4 C157 C158 120.0 . . ?
N4 C157 H15K 120.0 . . ?
C158 C157 H15K 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H15L 120.0 . . ?
C157 C158 H15L 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H15M 120.0 . . ?
C158 C159 H15M 120.0 . . ?
C159 C160 C156 120.0 . . ?
C159 C160 H16J 120.0 . . ?
C156 C160 H16J 120.0 . . ?
O45 C161 O25 126.9(15) . . ?
O45 C161 C162 120.4(16) . . ?
O25 C161 C162 112.7(16) . . ?
C163 C162 N5 120.0 . . ?
C163 C162 C161 124.4(12) . . ?
N5 C162 C161 115.4(12) . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H16K 120.0 . . ?
C164 C163 H16K 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H16L 120.0 . . ?
C163 C164 H16L 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H16M 120.0 . . ?
C166 C165 H16M 120.0 . . ?
N5 C166 C165 120.0 . . ?
N5 C166 H16N 120.0 . . ?
C165 C166 H16N 120.0 . . ?
C166 N5 C162 120.0 . . ?
O2 C167 O65 125.0(18) . . ?
O2 C167 C168 117(2) . . ?
O65 C167 C168 117.6(19) . . ?
C169 C168 N6 120.0 . . ?
C169 C168 C167 124.2(14) . . ?
N6 C168 C167 115.8(14) . . ?
C170 C169 C168 120.0 . . ?
C170 C169 H16O 120.0 . . ?
C168 C169 H16O 120.0 . . ?
C169 C170 C171 120.0 . . ?
C169 C170 H17C 120.0 . . ?
C171 C170 H17C 120.0 . . ?
C172 C171 C170 120.0 . . ?
C172 C171 H17D 120.0 . . ?
C170 C171 H17D 120.0 . . ?
C171 C172 N6 120.0 . . ?
C171 C172 H17E 120.0 . . ?
N6 C172 H17E 120.0 . . ?
C172 N6 C168 120.0 . . ?
C172 N6 Sn28 128.4(8) . . ?
C168 N6 Sn28 111.6(8) . . ?
O66 C173 O67 121(2) . . ?
O66 C173 C174 123.2(19) . . ?
O67 C173 C174 113(2) . . ?
C175 C174 N7 120.0 . . ?
C175 C174 C173 128.8(14) . . ?
N7 C174 C173 111.1(14) . . ?
C174 C175 C176 120.0 . . ?
C174 C175 H17F 120.0 . . ?
C176 C175 H17F 120.0 . . ?
C177 C176 C175 120.0 . . ?
C177 C176 H17G 120.0 . . ?
C175 C176 H17G 120.0 . . ?
C176 C177 C178 120.0 . . ?
C176 C177 H17H 120.0 . . ?
C178 C177 H17H 120.0 . . ?
N7 C178 C177 120.0 . . ?
N7 C178 H17I 120.0 . . ?
C177 C178 H17I 120.0 . . ?
C178 N7 C174 120.0 . . ?
C178 N7 Sn33 127.2(8) . . ?
C174 N7 Sn33 112.8(8) . . ?
O102 C179 O101 125(3) . . ?
O102 C179 C180 116(3) . . ?
O101 C179 C180 119(3) . . ?
N8 C180 C181 124(3) . . ?
N8 C180 C179 115(3) . . ?
C181 C180 C179 121(3) . . ?
C182 C181 C180 112(3) . . ?
C182 C181 H18E 124.0 . . ?
C180 C181 H18E 124.0 . . ?
C181 C182 C183 126(3) . . ?
C181 C182 H18F 117.0 . . ?
C183 C182 H18F 117.0 . . ?
C182 C183 C184 115(2) . . ?
C182 C183 H18G 122.4 . . ?
C184 C183 H18G 122.4 . . ?
N8 C184 C183 121(2) . . ?
N8 C184 H18H 119.7 . . ?
C183 C184 H18H 119.7 . . ?
O105 C185 O106 132.0(18) . . ?
O105 C185 C186 115(2) . . ?
O106 C185 C186 113(2) . . ?
C187 C186 N9 120.0 . . ?
C187 C186 C185 124.3(18) . . ?
N9 C186 C185 115.6(18) . . ?
C188 C187 C186 120.0 . . ?
C188 C187 H18I 120.0 . . ?
C186 C187 H18I 120.0 . . ?
C187 C188 C189 120.0 . . ?
C187 C188 H18J 120.0 . . ?
C189 C188 H18J 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H18K 120.0 . . ?
C188 C189 H18K 120.0 . . ?
C189 C190 N9 120.0 . . ?
C189 C190 H19D 120.0 . . ?
N9 C190 H19D 120.0 . . ?
C190 N9 C186 120.0 . . ?

_refine_diff_density_max         1.732
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.143



# start Validation Reply Form
_vrf_PLAT241_x_sq                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C49 Check 
RESPONSE: It may be due to that the disordered carbon atoms linked to the 
Sn atoms are not dealed with.
;
_vrf_PLAT342_x_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03089 Ang.  
RESPONSE: Because of the low diffraction intensity at high angles, the bond 
precision on C-C bonds is low.
;
_vrf_PLAT430_x_sq                
;
PROBLEM: Short Inter D...A Contact  O12      ..O105     .       2.62 Ang.  
RESPONSE: It may be due to that the hydrogen atoms of hydroxy groups in the 
cluster are not added.
;
_vrf_PLAT910_x_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note  
RESPONSE: It may be related with the X-ray single crystal diffraction. In fact, 
the crystal was collected in the theta angles from 2.061 degree to 27.483 
degree, which is in the normal range.
;
# end Validation Reply Form
