#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/18/4301838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301838
loop_
_publ_author_name
'Binbin Zhou'
'Mark S. Denning'
'Thomas A. D. Chapman'
'Jose M. Goicoechea'
_publ_contact_author             'Jose M. Goicoechea'
_publ_contact_author_address
;    
Chemistry Research Laboratory,
University of Oxford,
Mansfield Road, 
Oxford OX1 3TA. UK.
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
Coupling Reactions of Functionalized Zintl Ions [E9Cd(C6H5)]3- (E = Sn,
Pb) with Tributyltinhydride: Synthesis and Isolation of
{Sn9CdSn[(CH2)3CH3]3}3-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2899
_journal_page_last               2907
_journal_paper_doi               10.1021/ic8022826
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'3(C18 H36 K N2 O6), 0.8(C6 H5 Sn9 Cd), 0.2(Sn9), C2 H6 N2'
_chemical_formula_sum            'C61 H120 Cd K3 N8 O18 Sn9'
_chemical_formula_weight         2551.56
_chemical_melting_point          ?
_chemical_name_systematic
; 
[K-(2,2,2-crypt)]3[Sn9Cd(C6H5)]0.8[Sn9]0.2*en
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.0976(4)
_cell_angle_beta                 95.6698(4)
_cell_angle_gamma                113.5806(4)
_cell_formula_units_Z            2
_cell_length_a                   15.2071(1)
_cell_length_b                   15.4662(1)
_cell_length_c                   21.4652(2)
_cell_measurement_reflns_used    246605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     4594.79(6)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         16029
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+13.8290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                13299
_reflns_number_total             16029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022826_si_001_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4301838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.54768(10) 0.69168(13) 0.22961(8) 0.0455(3) Uani 0.7980(13) 1 d P A 1
Sn2 Sn 0.61127(7) 0.53555(7) 0.21748(4) 0.0286(2) Uani 0.7980(13) 1 d P A 1
Sn3 Sn 0.65203(9) 0.66673(6) 0.34499(6) 0.0355(2) Uani 0.7980(13) 1 d P A 1
Sn6 Sn 0.77116(4) 0.56631(3) 0.31439(2) 0.03164(13) Uani 0.7980(13) 1 d P A 1
Sn7 Sn 0.85894(9) 0.78696(10) 0.34959(7) 0.0297(2) Uani 0.7980(13) 1 d P A 1
Sn8 Sn 0.88747(14) 0.82218(13) 0.20691(7) 0.0266(2) Uani 0.7980(13) 1 d P A 1
Sn1A Sn 0.5483(6) 0.6870(6) 0.2416(4) 0.089(3) Uani 0.2020(13) 1 d P A 2
Sn2A Sn 0.6167(5) 0.5355(5) 0.2213(3) 0.105(3) Uani 0.2020(13) 1 d PU A 2
Sn3A Sn 0.6526(4) 0.6331(4) 0.3477(3) 0.097(2) Uani 0.2020(13) 1 d P A 2
Sn6A Sn 0.8310(2) 0.6212(2) 0.30448(10) 0.0587(9) Uani 0.2020(13) 1 d P A 2
Sn7A Sn 0.8398(5) 0.7995(5) 0.3558(4) 0.0537(15) Uani 0.2020(13) 1 d P A 2
Sn8A Sn 0.8890(6) 0.8079(5) 0.2240(3) 0.0294(10) Uani 0.2020(13) 1 d P A 2
Sn4 Sn 0.73350(2) 0.85199(2) 0.266263(16) 0.03551(9) Uani 1 1 d . . .
Sn5 Sn 0.69135(3) 0.72147(3) 0.142498(15) 0.03728(9) Uani 1 1 d . A .
Sn9 Sn 0.80151(2) 0.60498(2) 0.171952(15) 0.03074(8) Uani 1 1 d . . .
Cd1 Cd 0.95528(3) 0.69640(3) 0.27700(2) 0.04086(17) Uani 0.7980(13) 1 d P A .
C1 C 1.1014(5) 0.6940(4) 0.2807(4) 0.0484(19) Uani 0.7980(13) 1 d P . .
C2 C 1.1581(5) 0.7372(6) 0.2369(5) 0.081(3) Uani 0.7980(13) 1 d P A .
H2 H 1.1409 0.7750 0.2079 0.098 Uiso 0.7980(13) 1 calc PR . .
C3 C 1.2544(9) 0.7223(11) 0.2357(9) 0.136(7) Uani 0.7980(13) 1 d P . .
H3 H 1.2988 0.7512 0.2065 0.164 Uiso 0.7980(13) 1 calc PR A .
C4 C 1.2696(8) 0.6670(10) 0.2780(8) 0.111(5) Uani 0.7980(13) 1 d P A .
H4 H 1.3253 0.6538 0.2766 0.133 Uiso 0.7980(13) 1 calc PR . .
C5 C 1.2045(7) 0.6226(7) 0.3290(7) 0.109(5) Uani 0.7980(13) 1 d P . .
H5 H 1.2202 0.5870 0.3604 0.131 Uiso 0.7980(13) 1 calc PR A .
C6 C 1.1259(6) 0.6375(6) 0.3258(5) 0.079(3) Uani 0.7980(13) 1 d P A .
H6 H 1.0818 0.6091 0.3553 0.095 Uiso 0.7980(13) 1 calc PR . .
K1 K 0.11019(6) 0.33917(7) 0.32094(4) 0.0265(2) Uani 1 1 d . . .
K2 K 0.41012(8) 0.07227(7) 0.38738(6) 0.0414(3) Uani 1 1 d . C .
K3 K 0.75424(7) 0.16766(7) 0.99481(5) 0.0282(2) Uani 1 1 d . . .
N11 N 0.0770(3) 0.3374(3) 0.45802(18) 0.0403(10) Uani 1 1 d . . .
N12 N 0.1414(3) 0.3416(3) 0.18344(18) 0.0326(9) Uani 1 1 d . . .
N21 N 0.2466(3) -0.0590(3) 0.4527(2) 0.0508(12) Uani 1 1 d . C .
N22 N 0.5827(4) 0.2068(4) 0.3302(3) 0.0738(18) Uani 1 1 d U . .
N31 N 0.7049(3) 0.3356(3) 0.9991(2) 0.0412(10) Uani 1 1 d . . .
N32 N 0.8021(3) -0.0018(3) 0.98900(19) 0.0376(10) Uani 1 1 d . . .
O11 O 0.0180(2) 0.1667(2) 0.37592(16) 0.0395(8) Uani 1 1 d . . .
O12 O 0.0737(2) 0.1689(2) 0.25126(16) 0.0383(8) Uani 1 1 d . . .
O13 O 0.2709(2) 0.4156(2) 0.41578(15) 0.0416(8) Uani 1 1 d . . .
O14 O 0.2956(2) 0.4339(2) 0.28877(15) 0.0396(8) Uani 1 1 d . . .
O15 O -0.0219(2) 0.4059(2) 0.36044(15) 0.0356(8) Uani 1 1 d . . .
O16 O -0.0100(2) 0.3850(2) 0.22980(14) 0.0326(7) Uani 1 1 d . . .
O21 O 0.2239(3) 0.0207(2) 0.33060(17) 0.0479(9) Uani 1 1 d . . .
O22 O 0.3839(3) 0.1291(3) 0.2655(2) 0.0654(12) Uani 1 1 d . . .
O23 O 0.3882(3) -0.1140(3) 0.4037(2) 0.0541(10) Uani 1 1 d . . .
O24 O 0.5503(3) 0.0093(3) 0.35472(19) 0.0549(10) Uani 1 1 d . . .
O25 O 0.3556(3) 0.1401(3) 0.49147(17) 0.0481(9) Uani 1 1 d . . .
O26 O 0.4951(3) 0.2649(3) 0.4253(2) 0.0630(11) Uani 1 1 d . . .
O31 O 0.5896(3) 0.1605(3) 0.92035(19) 0.0540(10) Uani 1 1 d . . .
O32 O 0.6130(3) -0.0081(3) 0.9360(2) 0.0541(10) Uani 1 1 d . . .
O33 O 0.7128(2) 0.2294(2) 1.11024(15) 0.0345(7) Uani 1 1 d . . .
O34 O 0.7981(2) 0.0963(2) 1.10727(15) 0.0337(7) Uani 1 1 d . . .
O35 O 0.8963(3) 0.3477(2) 0.97126(16) 0.0454(9) Uani 1 1 d . . .
O36 O 0.9223(2) 0.1804(2) 0.94466(16) 0.0403(8) Uani 1 1 d . . .
C101 C 0.0157(4) 0.2407(4) 0.4732(2) 0.0474(14) Uani 1 1 d . . .
H10I H -0.0528 0.2277 0.4597 0.057 Uiso 1 1 calc R . .
H10J H 0.0231 0.2362 0.5192 0.057 Uiso 1 1 calc R . .
C102 C 0.0412(4) 0.1675(4) 0.4420(3) 0.0465(14) Uani 1 1 d . . .
H10K H 0.1109 0.1829 0.4521 0.056 Uiso 1 1 calc R . .
H10L H 0.0042 0.1045 0.4571 0.056 Uiso 1 1 calc R . .
C103 C 0.0248(4) 0.0889(4) 0.3435(3) 0.0505(15) Uani 1 1 d . . .
H10O H -0.0196 0.0288 0.3588 0.061 Uiso 1 1 calc R . .
H10P H 0.0914 0.0925 0.3513 0.061 Uiso 1 1 calc R . .
C104 C -0.0015(4) 0.0919(4) 0.2756(3) 0.0535(15) Uani 1 1 d . . .
H10Q H -0.0106 0.0316 0.2534 0.064 Uiso 1 1 calc R . .
H10R H -0.0629 0.1001 0.2687 0.064 Uiso 1 1 calc R . .
C105 C 0.0569(4) 0.1679(4) 0.1850(2) 0.0423(12) Uani 1 1 d . . .
H10C H -0.0051 0.1733 0.1727 0.051 Uiso 1 1 calc R . .
H10D H 0.0532 0.1077 0.1657 0.051 Uiso 1 1 calc R . .
C106 C 0.1392(4) 0.2502(4) 0.1625(2) 0.0410(12) Uani 1 1 d . . .
H10A H 0.2011 0.2468 0.1782 0.049 Uiso 1 1 calc R . .
H10B H 0.1327 0.2450 0.1161 0.049 Uiso 1 1 calc R . .
C107 C 0.1706(4) 0.3707(4) 0.4983(2) 0.0513(14) Uani 1 1 d . . .
H10E H 0.1891 0.3166 0.5044 0.062 Uiso 1 1 calc R . .
H10F H 0.1621 0.3928 0.5400 0.062 Uiso 1 1 calc R . .
C108 C 0.2512(4) 0.4487(4) 0.4729(3) 0.0525(15) Uani 1 1 d . . .
H10M H 0.2331 0.5027 0.4652 0.063 Uiso 1 1 calc R . .
H10N H 0.3098 0.4708 0.5037 0.063 Uiso 1 1 calc R . .
C109 C 0.3582(4) 0.4799(4) 0.3953(3) 0.0483(14) Uani 1 1 d . . .
H10G H 0.4133 0.4893 0.4273 0.058 Uiso 1 1 calc R . .
H10H H 0.3549 0.5419 0.3894 0.058 Uiso 1 1 calc R . .
C110 C 0.3725(3) 0.4410(4) 0.3352(3) 0.0465(14) Uani 1 1 d . . .
H11Q H 0.4352 0.4830 0.3218 0.056 Uiso 1 1 calc R . .
H11R H 0.3730 0.3778 0.3407 0.056 Uiso 1 1 calc R . .
C111 C 0.3157(3) 0.4176(4) 0.2276(2) 0.0432(13) Uani 1 1 d . . .
H11I H 0.3201 0.3556 0.2240 0.052 Uiso 1 1 calc R . .
H11J H 0.3784 0.4672 0.2196 0.052 Uiso 1 1 calc R . .
C112 C 0.2372(3) 0.4188(4) 0.1802(2) 0.0408(12) Uani 1 1 d . . .
H11A H 0.2315 0.4800 0.1859 0.049 Uiso 1 1 calc R . .
H11B H 0.2562 0.4151 0.1377 0.049 Uiso 1 1 calc R . .
C113 C 0.0287(4) 0.4015(4) 0.4680(3) 0.0517(14) Uani 1 1 d . . .
H11M H 0.0764 0.4675 0.4674 0.062 Uiso 1 1 calc R . .
H11N H 0.0062 0.3931 0.5101 0.062 Uiso 1 1 calc R . .
C114 C -0.0563(4) 0.3857(4) 0.4198(3) 0.0486(14) Uani 1 1 d . . .
H11G H -0.1039 0.3193 0.4188 0.058 Uiso 1 1 calc R . .
H11H H -0.0882 0.4276 0.4306 0.058 Uiso 1 1 calc R . .
C115 C -0.0997(3) 0.3899(4) 0.3126(2) 0.0432(13) Uani 1 1 d . . .
H11K H -0.1434 0.4173 0.3271 0.052 Uiso 1 1 calc R . .
H11L H -0.1372 0.3211 0.3035 0.052 Uiso 1 1 calc R . .
C116 C -0.0616(4) 0.4339(4) 0.2549(2) 0.0395(12) Uani 1 1 d . . .
H11C H -0.1155 0.4306 0.2238 0.047 Uiso 1 1 calc R . .
H11D H -0.0181 0.5012 0.2649 0.047 Uiso 1 1 calc R . .
C117 C 0.0358(4) 0.4296(4) 0.1777(2) 0.0388(12) Uani 1 1 d . . .
H11O H 0.0923 0.4888 0.1921 0.047 Uiso 1 1 calc R . .
H11P H -0.0098 0.4453 0.1488 0.047 Uiso 1 1 calc R . .
C118 C 0.0677(4) 0.3621(4) 0.1447(2) 0.0403(12) Uani 1 1 d . . .
H11E H 0.0109 0.3021 0.1325 0.048 Uiso 1 1 calc R . .
H11F H 0.0940 0.3894 0.1058 0.048 Uiso 1 1 calc R . .
C201 C 0.1551(4) -0.0653(5) 0.4167(3) 0.071(2) Uani 1 1 d . . .
H20C H 0.1424 -0.0099 0.4295 0.085 Uiso 1 1 calc R C .
H20D H 0.1011 -0.1228 0.4275 0.085 Uiso 1 1 calc R . .
C202 C 0.1574(5) -0.0686(5) 0.3471(3) 0.076(2) Uani 1 1 d . C .
H02C H 0.1776 -0.1190 0.3342 0.091 Uiso 1 1 calc R . .
H02D H 0.0922 -0.0827 0.3253 0.091 Uiso 1 1 calc R . .
C203 C 0.2181(5) 0.0265(5) 0.2643(3) 0.0616(17) Uani 1 1 d . C .
H02A H 0.1518 0.0171 0.2470 0.074 Uiso 1 1 calc R . .
H02B H 0.2341 -0.0229 0.2445 0.074 Uiso 1 1 calc R . .
C204 C 0.2887(5) 0.1228(5) 0.2511(3) 0.0646(18) Uani 1 1 d . C .
H20G H 0.2777 0.1340 0.2063 0.078 Uiso 1 1 calc R . .
H20H H 0.2793 0.1716 0.2767 0.078 Uiso 1 1 calc R . .
C205 C 0.4524(6) 0.2205(6) 0.2553(6) 0.124(4) Uani 1 1 d . C .
H20M H 0.4500 0.2679 0.2860 0.149 Uiso 1 1 calc R . .
H20N H 0.4382 0.2380 0.2125 0.149 Uiso 1 1 calc R . .
C206 C 0.5513(6) 0.2180(7) 0.2630(5) 0.128(4) Uani 1 1 d DU C .
H20K H 0.5500 0.1646 0.2361 0.153 Uiso 1 1 calc R . .
H20L H 0.5989 0.2772 0.2488 0.153 Uiso 1 1 calc R . .
C207 C 0.2446(6) -0.1528(5) 0.4519(4) 0.090(3) Uani 1 1 d . . .
H20I H 0.2039 -0.1887 0.4134 0.107 Uiso 1 1 calc R C .
H20J H 0.2128 -0.1844 0.4882 0.107 Uiso 1 1 calc R . .
C208 C 0.3381(5) -0.1590(5) 0.4539(4) 0.080(2) Uani 1 1 d . C .
H20E H 0.3774 -0.1290 0.4942 0.095 Uiso 1 1 calc R . .
H20F H 0.3283 -0.2263 0.4517 0.095 Uiso 1 1 calc R . .
C209 C 0.4626(5) -0.1402(5) 0.3899(4) 0.075(2) Uani 1 1 d . C .
H20A H 0.4361 -0.2090 0.3790 0.090 Uiso 1 1 calc R . .
H20B H 0.5112 -0.1258 0.4272 0.090 Uiso 1 1 calc R . .
C210 C 0.5082(6) -0.0887(5) 0.3376(4) 0.080(2) Uani 1 1 d . C .
H21K H 0.5585 -0.1096 0.3263 0.096 Uiso 1 1 calc R . .
H21L H 0.4593 -0.1019 0.3006 0.096 Uiso 1 1 calc R . .
C211 C 0.6080(5) 0.0616(5) 0.3085(4) 0.072(2) Uani 1 1 d . C .
H21E H 0.5674 0.0532 0.2680 0.087 Uiso 1 1 calc R . .
H21F H 0.6589 0.0388 0.3022 0.087 Uiso 1 1 calc R . .
C212 C 0.6524(4) 0.1625(5) 0.3309(3) 0.068(2) Uani 1 1 d . C .
H21G H 0.6841 0.1683 0.3743 0.082 Uiso 1 1 calc R . .
H21H H 0.7031 0.1974 0.3042 0.082 Uiso 1 1 calc R . .
C213 C 0.2575(4) -0.0174(5) 0.5160(3) 0.0620(18) Uani 1 1 d . . .
H21A H 0.3136 -0.0226 0.5405 0.074 Uiso 1 1 calc R C .
H21B H 0.1993 -0.0543 0.5362 0.074 Uiso 1 1 calc R . .
C214 C 0.2714(5) 0.0827(6) 0.5184(3) 0.075(2) Uani 1 1 d . C .
H21C H 0.2143 0.0882 0.4954 0.090 Uiso 1 1 calc R . .
H21D H 0.2769 0.1055 0.5626 0.090 Uiso 1 1 calc R . .
C215 C 0.3607(6) 0.2317(5) 0.4818(3) 0.077(2) Uani 1 1 d . C .
H21I H 0.3374 0.2545 0.5175 0.092 Uiso 1 1 calc R . .
H21J H 0.3188 0.2303 0.4431 0.092 Uiso 1 1 calc R . .
C216 C 0.4624(6) 0.2966(4) 0.4760(3) 0.075(2) Uani 1 1 d . C .
H21M H 0.4663 0.3612 0.4697 0.090 Uiso 1 1 calc R . .
H21N H 0.5039 0.2990 0.5152 0.090 Uiso 1 1 calc R . .
C217 C 0.5869(6) 0.3239(5) 0.4123(4) 0.087(2) Uani 1 1 d U C .
H21O H 0.6232 0.3602 0.4518 0.105 Uiso 1 1 calc R B 3
H21P H 0.5800 0.3699 0.3829 0.105 Uiso 1 1 calc R B 3
C218 C 0.6407(9) 0.2844(8) 0.3881(7) 0.080(5) Uani 0.618(12) 1 d P C 3
H21Q H 0.6647 0.2533 0.4216 0.096 Uiso 0.618(12) 1 calc PR C 3
H21R H 0.6976 0.3347 0.3733 0.096 Uiso 0.618(12) 1 calc PR C 3
C18A C 0.6059(10) 0.3099(10) 0.3483(6) 0.0403(12) Uani 0.382(12) 1 d PD C 4
H18A H 0.6748 0.3484 0.3444 0.048 Uiso 0.382(12) 1 calc PR C 4
H18B H 0.5667 0.3326 0.3188 0.048 Uiso 0.382(12) 1 calc PR C 4
C301 C 0.6325(5) 0.3232(4) 0.9449(3) 0.0596(17) Uani 1 1 d . . .
H30I H 0.6653 0.3360 0.9064 0.071 Uiso 1 1 calc R . .
H30J H 0.6050 0.3708 0.9500 0.071 Uiso 1 1 calc R . .
C302 C 0.5518(4) 0.2276(4) 0.9362(3) 0.0616(17) Uani 1 1 d . . .
H30K H 0.5211 0.2114 0.9754 0.074 Uiso 1 1 calc R . .
H30L H 0.5023 0.2268 0.9023 0.074 Uiso 1 1 calc R . .
C303 C 0.5119(5) 0.0705(4) 0.9061(4) 0.075(2) Uani 1 1 d . . .
H30O H 0.4647 0.0752 0.8725 0.090 Uiso 1 1 calc R . .
H30P H 0.4783 0.0489 0.9437 0.090 Uiso 1 1 calc R . .
C304 C 0.5496(5) 0.0028(5) 0.8855(4) 0.078(2) Uani 1 1 d . . .
H30Q H 0.4955 -0.0589 0.8728 0.093 Uiso 1 1 calc R . .
H30R H 0.5852 0.0257 0.8489 0.093 Uiso 1 1 calc R . .
C305 C 0.6480(5) -0.0757(4) 0.9170(3) 0.0657(18) Uani 1 1 d . . .
H30M H 0.6835 -0.0543 0.8801 0.079 Uiso 1 1 calc R . .
H30N H 0.5930 -0.1370 0.9047 0.079 Uiso 1 1 calc R . .
C306 C 0.7140(4) -0.0878(4) 0.9699(3) 0.0553(16) Uani 1 1 d . . .
H30G H 0.6778 -0.1080 1.0066 0.066 Uiso 1 1 calc R . .
H30H H 0.7332 -0.1390 0.9570 0.066 Uiso 1 1 calc R . .
C307 C 0.6643(4) 0.3408(4) 1.0577(3) 0.0486(14) Uani 1 1 d . . .
H30C H 0.5968 0.2931 1.0542 0.058 Uiso 1 1 calc R . .
H30D H 0.6629 0.4040 1.0633 0.058 Uiso 1 1 calc R . .
C308 C 0.7200(4) 0.3245(4) 1.1144(3) 0.0466(13) Uani 1 1 d . . .
H30E H 0.7886 0.3692 1.1170 0.056 Uiso 1 1 calc R . .
H30F H 0.6937 0.3355 1.1527 0.056 Uiso 1 1 calc R . .
C309 C 0.7676(4) 0.2136(4) 1.1629(2) 0.0385(12) Uani 1 1 d . . .
H30A H 0.7456 0.2281 1.2021 0.046 Uiso 1 1 calc R . .
H30B H 0.8367 0.2557 1.1632 0.046 Uiso 1 1 calc R . .
C310 C 0.7550(4) 0.1127(4) 1.1595(2) 0.0379(12) Uani 1 1 d . . .
H31C H 0.7858 0.0989 1.1986 0.045 Uiso 1 1 calc R . .
H31D H 0.6853 0.0706 1.1548 0.045 Uiso 1 1 calc R . .
C311 C 0.7917(4) 0.0011(4) 1.1038(2) 0.0415(12) Uani 1 1 d . . .
H31A H 0.7231 -0.0439 1.0962 0.050 Uiso 1 1 calc R . .
H31B H 0.8201 -0.0124 1.1440 0.050 Uiso 1 1 calc R . .
C312 C 0.8446(4) -0.0113(4) 1.0518(2) 0.0406(12) Uani 1 1 d . . .
H31E H 0.9121 0.0362 1.0589 0.049 Uiso 1 1 calc R . .
H31F H 0.8461 -0.0746 1.0530 0.049 Uiso 1 1 calc R . .
C313 C 0.7922(4) 0.4223(4) 0.9957(3) 0.0540(15) Uani 1 1 d . . .
H31Q H 0.8291 0.4406 1.0380 0.065 Uiso 1 1 calc R . .
H31R H 0.7724 0.4739 0.9835 0.065 Uiso 1 1 calc R . .
C314 C 0.8570(5) 0.4134(4) 0.9505(3) 0.0567(16) Uani 1 1 d . . .
H31K H 0.8201 0.3914 0.9084 0.068 Uiso 1 1 calc R . .
H31L H 0.9101 0.4758 0.9471 0.068 Uiso 1 1 calc R . .
C315 C 0.9665(4) 0.3445(4) 0.9325(3) 0.0505(15) Uani 1 1 d . . .
H31I H 1.0218 0.4070 0.9355 0.061 Uiso 1 1 calc R . .
H31J H 0.9375 0.3298 0.8882 0.061 Uiso 1 1 calc R . .
C316 C 1.0008(4) 0.2710(4) 0.9532(3) 0.0510(15) Uani 1 1 d . . .
H31O H 1.0527 0.2718 0.9285 0.061 Uiso 1 1 calc R . .
H31P H 1.0274 0.2843 0.9980 0.061 Uiso 1 1 calc R . .
C317 C 0.9561(4) 0.1070(5) 0.9516(3) 0.0544(16) Uani 1 1 d . . .
H31G H 0.9926 0.1146 0.9936 0.065 Uiso 1 1 calc R . .
H31H H 0.9998 0.1105 0.9195 0.065 Uiso 1 1 calc R . .
C318 C 0.8713(4) 0.0133(4) 0.9439(3) 0.0525(15) Uani 1 1 d . . .
H31M H 0.8371 0.0065 0.9012 0.063 Uiso 1 1 calc R . .
H31N H 0.8958 -0.0371 0.9469 0.063 Uiso 1 1 calc R . .
N1S N 0.4157(4) 0.3192(3) 0.1076(2) 0.0531(12) Uani 1 1 d . . .
H1S1 H 0.4577 0.2915 0.1168 0.080 Uiso 0.66 1 calc PR . .
H1S2 H 0.3540 0.2750 0.1059 0.080 Uiso 0.67 1 calc PR . .
H1S3 H 0.4258 0.3652 0.1379 0.080 Uiso 0.67 1 calc PR . .
C1S C 0.4313(4) 0.3613(4) 0.0464(3) 0.0484(14) Uani 1 1 d . . .
H1S4 H 0.4208 0.3108 0.0139 0.058 Uiso 1 1 calc R . .
H1S5 H 0.4993 0.4073 0.0483 0.058 Uiso 1 1 calc R . .
C2S C 0.3670(4) 0.4102(4) 0.0271(3) 0.0448(13) Uani 1 1 d . . .
H2S4 H 0.3773 0.4614 0.0590 0.054 Uiso 1 1 calc R . .
H2S5 H 0.3832 0.4389 -0.0133 0.054 Uiso 1 1 calc R . .
N2S N 0.2656(3) 0.3429(3) 0.0205(2) 0.0507(12) Uani 1 1 d . . .
H2S1 H 0.2271 0.3735 0.0085 0.076 Uiso 0.66 1 calc PR . .
H2S2 H 0.2505 0.3174 0.0579 0.076 Uiso 0.67 1 calc PR . .
H2S3 H 0.2562 0.2961 -0.0090 0.076 Uiso 0.67 1 calc PR . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sn5 Sn1 Sn3 100.63(5) . . ?
Sn5 Sn1 Sn4 65.24(4) . . ?
Sn3 Sn1 Sn4 66.60(3) . . ?
Sn5 Sn1 Sn2 65.54(4) . . ?
Sn3 Sn1 Sn2 66.68(4) . . ?
Sn4 Sn1 Sn2 100.91(4) . . ?
Sn6 Sn2 Sn9 65.66(2) . . ?
Sn6 Sn2 Sn1 108.88(4) . . ?
Sn9 Sn2 Sn1 110.03(5) . . ?
Sn6 Sn2 Sn5 102.53(3) . . ?
Sn9 Sn2 Sn5 57.565(19) . . ?
Sn1 Sn2 Sn5 56.69(4) . . ?
Sn6 Sn2 Sn3 56.61(3) . . ?
Sn9 Sn2 Sn3 102.55(4) . . ?
Sn1 Sn2 Sn3 56.22(4) . . ?
Sn5 Sn2 Sn3 89.09(3) . . ?
Sn1 Sn3 Sn6 109.38(5) . . ?
Sn1 Sn3 Sn7 110.11(6) . . ?
Sn6 Sn3 Sn7 65.48(4) . . ?
Sn1 Sn3 Sn4 56.90(4) . . ?
Sn6 Sn3 Sn4 102.46(4) . . ?
Sn7 Sn3 Sn4 57.34(4) . . ?
Sn1 Sn3 Sn2 57.11(4) . . ?
Sn6 Sn3 Sn2 56.26(3) . . ?
Sn7 Sn3 Sn2 102.30(5) . . ?
Sn4 Sn3 Sn2 89.58(3) . . ?
Sn2 Sn6 Cd1 111.70(3) . . ?
Sn2 Sn6 Sn3 67.12(3) . . ?
Cd1 Sn6 Sn3 111.13(3) . . ?
Sn2 Sn6 Sn9 57.40(2) . . ?
Cd1 Sn6 Sn9 57.911(15) . . ?
Sn3 Sn6 Sn9 104.11(3) . . ?
Sn2 Sn6 Sn7 104.20(4) . . ?
Cd1 Sn6 Sn7 57.18(3) . . ?
Sn3 Sn6 Sn7 57.38(3) . . ?
Sn9 Sn6 Sn7 90.24(3) . . ?
Cd1 Sn7 Sn3 110.84(5) . . ?
Cd1 Sn7 Sn4 111.16(5) . . ?
Sn3 Sn7 Sn4 66.14(3) . . ?
Cd1 Sn7 Sn8 57.16(4) . . ?
Sn3 Sn7 Sn8 103.22(6) . . ?
Sn4 Sn7 Sn8 57.63(5) . . ?
Cd1 Sn7 Sn6 57.10(3) . . ?
Sn3 Sn7 Sn6 57.14(3) . . ?
Sn4 Sn7 Sn6 102.80(4) . . ?
Sn8 Sn7 Sn6 88.88(5) . . ?
Cd1 Sn8 Sn5 112.12(6) . . ?
Cd1 Sn8 Sn4 111.43(4) . . ?
Sn5 Sn8 Sn4 64.78(4) . . ?
Cd1 Sn8 Sn9 58.48(3) . . ?
Sn5 Sn8 Sn9 58.18(4) . . ?
Sn4 Sn8 Sn9 104.23(6) . . ?
Cd1 Sn8 Sn7 57.29(3) . . ?
Sn5 Sn8 Sn7 103.02(6) . . ?
Sn4 Sn8 Sn7 57.79(4) . . ?
Sn9 Sn8 Sn7 91.26(4) . . ?
Sn4 Sn1A Sn2A 100.5(3) . . ?
Sn4 Sn1A Sn3A 76.4(2) . . ?
Sn2A Sn1A Sn3A 60.2(2) . . ?
Sn4 Sn1A Sn5 63.05(17) . . ?
Sn2A Sn1A Sn5 64.2(2) . . ?
Sn3A Sn1A Sn5 100.4(2) . . ?
Sn9 Sn2A Sn1A 112.3(3) . . ?
Sn9 Sn2A Sn3A 106.0(2) . . ?
Sn1A Sn2A Sn3A 60.0(2) . . ?
Sn9 Sn2A Sn5 57.36(12) . . ?
Sn1A Sn2A Sn5 59.9(2) . . ?
Sn3A Sn2A Sn5 97.5(2) . . ?
Sn9 Sn2A Sn6A 53.83(12) . . ?
Sn1A Sn2A Sn6A 102.2(2) . . ?
Sn3A Sn2A Sn6A 57.43(16) . . ?
Sn5 Sn2A Sn6A 87.70(16) . . ?
Sn7A Sn3A Sn1A 98.6(3) . . ?
Sn7A Sn3A Sn2A 108.0(2) . . ?
Sn1A Sn3A Sn2A 59.8(2) . . ?
Sn7A Sn3A Sn6A 57.87(14) . . ?
Sn1A Sn3A Sn6A 108.8(2) . . ?
Sn2A Sn3A Sn6A 66.69(18) . . ?
Cd1 Sn6A Sn9 74.08(8) . . ?
Cd1 Sn6A Sn7A 85.16(19) . . ?
Sn9 Sn6A Sn7A 112.49(18) . . ?
Cd1 Sn6A Sn3A 143.02(19) . . ?
Sn9 Sn6A Sn3A 106.40(13) . . ?
Sn7A Sn6A Sn3A 59.99(17) . . ?
Cd1 Sn6A Sn8A 51.79(15) . . ?
Sn9 Sn6A Sn8A 59.03(15) . . ?
Sn7A Sn6A Sn8A 57.9(2) . . ?
Sn3A Sn6A Sn8A 95.7(2) . . ?
Cd1 Sn6A Sn2A 128.27(15) . . ?
Sn9 Sn6A Sn2A 55.83(13) . . ?
Sn7A Sn6A Sn2A 101.4(2) . . ?
Sn3A Sn6A Sn2A 55.87(17) . . ?
Sn8A Sn6A Sn2A 88.54(19) . . ?
Sn4 Sn7A Sn6A 104.1(3) . . ?
Sn4 Sn7A Sn3A 79.7(2) . . ?
Sn6A Sn7A Sn3A 62.1(2) . . ?
Sn4 Sn7A Sn8A 61.4(2) . . ?
Sn6A Sn7A Sn8A 67.0(2) . . ?
Sn3A Sn7A Sn8A 102.9(3) . . ?
Sn4 Sn7A Cd1 105.6(2) . . ?
Sn6A Sn7A Cd1 35.25(10) . . ?
Sn3A Sn7A Cd1 96.6(2) . . ?
Sn8A Sn7A Cd1 47.12(16) . . ?
Cd1 Sn8A Sn4 124.6(2) . . ?
Cd1 Sn8A Sn7A 73.82(17) . . ?
Sn4 Sn8A Sn7A 54.98(18) . . ?
Cd1 Sn8A Sn9 63.48(16) . . ?
Sn4 Sn8A Sn9 107.7(2) . . ?
Sn7A Sn8A Sn9 104.8(2) . . ?
Cd1 Sn8A Sn5 118.5(3) . . ?
Sn4 Sn8A Sn5 63.24(15) . . ?
Sn7A Sn8A Sn5 104.4(3) . . ?
Sn9 Sn8A Sn5 57.78(14) . . ?
Cd1 Sn8A Sn6A 36.62(8) . . ?
Sn4 Sn8A Sn6A 91.78(18) . . ?
Sn7A Sn8A Sn6A 55.15(16) . . ?
Sn9 Sn8A Sn6A 53.46(12) . . ?
Sn5 Sn8A Sn6A 90.8(2) . . ?
Sn7A Sn4 Sn8A 63.67(15) . . ?
Sn7A Sn4 Sn1A 104.8(2) . . ?
Sn8A Sn4 Sn1A 110.2(2) . . ?
Sn7A Sn4 Sn1 109.20(17) . . ?
Sn8A Sn4 Sn1 109.17(16) . . ?
Sn1A Sn4 Sn1 5.3(2) . . ?
Sn7A Sn4 Sn8 71.78(13) . . ?
Sn8A Sn4 Sn8 8.45(9) . . ?
Sn1A Sn4 Sn8 111.42(15) . . ?
Sn1 Sn4 Sn8 109.57(5) . . ?
Sn7A Sn4 Sn7 7.49(14) . . ?
Sn8A Sn4 Sn7 56.38(10) . . ?
Sn1A Sn4 Sn7 105.07(16) . . ?
Sn1 Sn4 Sn7 108.98(4) . . ?
Sn8 Sn4 Sn7 64.58(3) . . ?
Sn7A Sn4 Sn5 109.13(13) . . ?
Sn8A Sn4 Sn5 60.86(15) . . ?
Sn1A Sn4 Sn5 60.91(16) . . ?
Sn1 Sn4 Sn5 57.08(4) . . ?
Sn8 Sn4 Sn5 57.27(4) . . ?
Sn7 Sn4 Sn5 102.53(3) . . ?
Sn7A Sn4 Sn3 54.39(17) . . ?
Sn8A Sn4 Sn3 94.08(10) . . ?
Sn1A Sn4 Sn3 51.59(17) . . ?
Sn1 Sn4 Sn3 56.49(4) . . ?
Sn8 Sn4 Sn3 101.39(3) . . ?
Sn7 Sn4 Sn3 56.52(4) . . ?
Sn5 Sn4 Sn3 89.69(2) . . ?
Sn1 Sn5 Sn8 110.74(4) . . ?
Sn1 Sn5 Sn9 110.51(3) . . ?
Sn8 Sn5 Sn9 64.09(4) . . ?
Sn1 Sn5 Sn8A 105.45(13) . . ?
Sn8 Sn5 Sn8A 7.75(10) . . ?
Sn9 Sn5 Sn8A 59.89(14) . . ?
Sn1 Sn5 Sn1A 3.89(16) . . ?
Sn8 Sn5 Sn1A 107.72(15) . . ?
Sn9 Sn5 Sn1A 107.11(14) . . ?
Sn8A Sn5 Sn1A 102.20(19) . . ?
Sn1 Sn5 Sn4 57.68(3) . . ?
Sn8 Sn5 Sn4 57.95(4) . . ?
Sn9 Sn5 Sn4 103.581(13) . . ?
Sn8A Sn5 Sn4 55.90(15) . . ?
Sn1A Sn5 Sn4 56.04(14) . . ?
Sn1 Sn5 Sn2 57.77(4) . . ?
Sn8 Sn5 Sn2 102.22(3) . . ?
Sn9 Sn5 Sn2 56.995(19) . . ?
Sn8A Sn5 Sn2 94.63(10) . . ?
Sn1A Sn5 Sn2 55.43(14) . . ?
Sn4 Sn5 Sn2 91.64(2) . . ?
Sn1 Sn5 Sn2A 58.31(13) . . ?
Sn8 Sn5 Sn2A 100.39(12) . . ?
Sn9 Sn5 Sn2A 55.78(12) . . ?
Sn8A Sn5 Sn2A 92.80(15) . . ?
Sn1A Sn5 Sn2A 55.86(19) . . ?
Sn4 Sn5 Sn2A 90.64(12) . . ?
Sn2 Sn5 Sn2A 1.83(13) . . ?
Sn6A Sn9 Sn2A 70.34(15) . . ?
Sn6A Sn9 Sn2 72.29(7) . . ?
Sn2A Sn9 Sn2 2.07(15) . . ?
Sn6A Sn9 Sn5 102.83(4) . . ?
Sn2A Sn9 Sn5 66.86(14) . . ?
Sn2 Sn9 Sn5 65.440(19) . . ?
Sn6A Sn9 Cd1 39.11(7) . . ?
Sn2A Sn9 Cd1 108.43(14) . . ?
Sn2 Sn9 Cd1 110.25(2) . . ?
Sn5 Sn9 Cd1 110.641(15) . . ?
Sn6A Sn9 Sn8A 67.50(12) . . ?
Sn2A Sn9 Sn8A 101.20(19) . . ?
Sn2 Sn9 Sn8A 101.54(15) . . ?
Sn5 Sn9 Sn8A 62.33(13) . . ?
Cd1 Sn9 Sn8A 50.63(11) . . ?
Sn6A Sn9 Sn8 75.30(7) . . ?
Sn2A Sn9 Sn8 103.62(13) . . ?
Sn2 Sn9 Sn8 103.68(4) . . ?
Sn5 Sn9 Sn8 57.73(3) . . ?
Cd1 Sn9 Sn8 57.31(3) . . ?
Sn8A Sn9 Sn8 7.87(10) . . ?
Sn6A Sn9 Sn6 18.26(7) . . ?
Sn2A Sn9 Sn6 54.89(14) . . ?
Sn2 Sn9 Sn6 56.943(18) . . ?
Sn5 Sn9 Sn6 101.981(14) . . ?
Cd1 Sn9 Sn6 56.818(15) . . ?
Sn8A Sn9 Sn6 82.20(10) . . ?
Sn8 Sn9 Sn6 89.62(3) . . ?
Sn6A Cd1 C1 138.0(2) . . ?
Sn6A Cd1 Sn8A 91.59(18) . . ?
C1 Cd1 Sn8A 130.3(3) . . ?
Sn6A Cd1 Sn8 94.95(7) . . ?
C1 Cd1 Sn8 126.7(2) . . ?
Sn8A Cd1 Sn8 4.96(19) . . ?
Sn6A Cd1 Sn6 5.76(7) . . ?
C1 Cd1 Sn6 133.54(19) . . ?
Sn8A Cd1 Sn6 95.74(17) . . ?
Sn8 Cd1 Sn6 98.82(4) . . ?
Sn6A Cd1 Sn7 60.05(8) . . ?
C1 Cd1 Sn7 137.17(17) . . ?
Sn8A Cd1 Sn7 60.62(16) . . ?
Sn8 Cd1 Sn7 65.55(5) . . ?
Sn6 Cd1 Sn7 65.72(3) . . ?
Sn6A Cd1 Sn9 66.81(6) . . ?
C1 Cd1 Sn9 122.93(18) . . ?
Sn8A Cd1 Sn9 65.89(18) . . ?
Sn8 Cd1 Sn9 64.21(4) . . ?
Sn6 Cd1 Sn9 65.271(14) . . ?
Sn7 Cd1 Sn9 99.66(3) . . ?
Sn6A Cd1 Sn7A 59.59(15) . . ?
C1 Cd1 Sn7A 138.9(2) . . ?
Sn8A Cd1 Sn7A 59.1(2) . . ?
Sn8 Cd1 Sn7A 63.99(15) . . ?
Sn6 Cd1 Sn7A 65.29(14) . . ?
Sn7 Cd1 Sn7A 1.94(17) . . ?
Sn9 Cd1 Sn7A 97.83(14) . . ?
C2 C1 C6 123.0(8) . . ?
C2 C1 Cd1 118.7(6) . . ?
C6 C1 Cd1 118.0(6) . . ?
C1 C2 C3 117.0(12) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 115.8(14) . . ?
C4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C3 C4 C5 125.2(12) . . ?
C3 C4 H4 117.4 . . ?
C5 C4 H4 117.4 . . ?
C6 C5 C4 114.7(11) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 C1 124.3(11) . . ?
C5 C6 H6 117.9 . . ?
C1 C6 H6 117.9 . . ?
O14 K1 O15 131.31(11) . . ?
O14 K1 O11 133.13(10) . . ?
O15 K1 O11 90.94(10) . . ?
O14 K1 O12 95.18(10) . . ?
O15 K1 O12 128.75(10) . . ?
O11 K1 O12 61.43(10) . . ?
O14 K1 O16 104.78(10) . . ?
O15 K1 O16 60.81(9) . . ?
O11 K1 O16 114.88(10) . . ?
O12 K1 O16 91.07(10) . . ?
O14 K1 O13 59.53(10) . . ?
O15 K1 O13 103.70(10) . . ?
O11 K1 O13 95.94(10) . . ?
O12 K1 O13 120.28(11) . . ?
O16 K1 O13 144.49(10) . . ?
O14 K1 N11 119.20(11) . . ?
O15 K1 N11 59.98(11) . . ?
O11 K1 N11 59.62(11) . . ?
O12 K1 N11 120.49(11) . . ?
O16 K1 N11 120.28(11) . . ?
O13 K1 N11 60.05(11) . . ?
O14 K1 N12 61.24(10) . . ?
O15 K1 N12 119.38(10) . . ?
O11 K1 N12 120.51(11) . . ?
O12 K1 N12 59.75(10) . . ?
O16 K1 N12 59.07(10) . . ?
O13 K1 N12 120.44(10) . . ?
N11 K1 N12 179.35(11) . . ?
O21 K2 O25 87.79(11) . . ?
O21 K2 O26 111.07(13) . . ?
O25 K2 O26 59.47(12) . . ?
O21 K2 O23 94.16(11) . . ?
O25 K2 O23 109.19(12) . . ?
O26 K2 O23 150.83(14) . . ?
O21 K2 O24 128.21(12) . . ?
O25 K2 O24 140.53(12) . . ?
O26 K2 O24 110.69(13) . . ?
O23 K2 O24 59.07(11) . . ?
O21 K2 O22 61.69(12) . . ?
O25 K2 O22 122.74(12) . . ?
O26 K2 O22 86.38(13) . . ?
O23 K2 O22 119.52(13) . . ?
O24 K2 O22 92.11(11) . . ?
O21 K2 N21 61.74(12) . . ?
O25 K2 N21 60.20(13) . . ?
O26 K2 N21 119.45(13) . . ?
O23 K2 N21 59.60(12) . . ?
O24 K2 N21 118.36(13) . . ?
O22 K2 N21 123.09(14) . . ?
O21 K2 N22 121.91(16) . . ?
O25 K2 N22 117.61(14) . . ?
O26 K2 N22 58.79(14) . . ?
O23 K2 N22 119.96(14) . . ?
O24 K2 N22 60.92(13) . . ?
O22 K2 N22 60.69(16) . . ?
N21 K2 N22 176.15(17) . . ?
O21 K2 C215 85.21(16) . . ?
O25 K2 C215 22.19(14) . . ?
O26 K2 C215 42.11(16) . . ?
O23 K2 C215 131.33(15) . . ?
O24 K2 C215 146.35(17) . . ?
O22 K2 C215 102.84(15) . . ?
N21 K2 C215 78.17(16) . . ?
N22 K2 C215 100.51(17) . . ?
O31 K3 O34 137.79(11) . . ?
O31 K3 O36 122.79(12) . . ?
O34 K3 O36 94.43(10) . . ?
O31 K3 O35 102.49(11) . . ?
O34 K3 O35 114.09(10) . . ?
O36 K3 O35 59.90(11) . . ?
O31 K3 O33 97.26(11) . . ?
O34 K3 O33 60.27(9) . . ?
O36 K3 O33 135.34(10) . . ?
O35 K3 O33 95.36(10) . . ?
O31 K3 O32 58.99(11) . . ?
O34 K3 O32 97.17(11) . . ?
O36 K3 O32 102.02(11) . . ?
O35 K3 O32 143.97(12) . . ?
O33 K3 O32 116.31(11) . . ?
O31 K3 N31 61.32(11) . . ?
O34 K3 N31 119.50(11) . . ?
O36 K3 N31 119.74(11) . . ?
O35 K3 N31 61.00(11) . . ?
O33 K3 N31 60.52(11) . . ?
O32 K3 N31 119.04(11) . . ?
O31 K3 N32 117.98(12) . . ?
O34 K3 N32 61.13(10) . . ?
O36 K3 N32 60.34(11) . . ?
O35 K3 N32 119.23(11) . . ?
O33 K3 N32 120.01(10) . . ?
O32 K3 N32 60.33(11) . . ?
N31 K3 N32 179.26(12) . . ?
C101 N11 C113 110.3(4) . . ?
C101 N11 C107 109.2(4) . . ?
C113 N11 C107 110.0(4) . . ?
C101 N11 K1 110.0(3) . . ?
C113 N11 K1 107.3(3) . . ?
C107 N11 K1 110.0(3) . . ?
C106 N12 C118 110.0(4) . . ?
C106 N12 C112 111.6(4) . . ?
C118 N12 C112 109.2(4) . . ?
C106 N12 K1 109.2(3) . . ?
C118 N12 K1 111.4(3) . . ?
C112 N12 K1 105.4(3) . . ?
C207 N21 C213 112.9(6) . . ?
C207 N21 C201 107.3(6) . . ?
C213 N21 C201 110.7(5) . . ?
C207 N21 K2 111.2(4) . . ?
C213 N21 K2 107.4(3) . . ?
C201 N21 K2 107.2(3) . . ?
C18A N22 C212 126.3(7) . . ?
C18A N22 C206 91.6(7) . . ?
C212 N22 C206 108.8(5) . . ?
C18A N22 C218 41.6(6) . . ?
C212 N22 C218 95.9(7) . . ?
C206 N22 C218 131.5(7) . . ?
C18A N22 K2 112.6(6) . . ?
C212 N22 K2 106.8(3) . . ?
C206 N22 K2 108.9(4) . . ?
C218 N22 K2 102.4(5) . . ?
C307 N31 C313 109.3(4) . . ?
C307 N31 C301 109.9(4) . . ?
C313 N31 C301 110.7(4) . . ?
C307 N31 K3 109.9(3) . . ?
C313 N31 K3 109.9(3) . . ?
C301 N31 K3 107.1(3) . . ?
C318 N32 C312 110.4(4) . . ?
C318 N32 C306 110.4(5) . . ?
C312 N32 C306 109.4(4) . . ?
C318 N32 K3 108.0(3) . . ?
C312 N32 K3 108.3(3) . . ?
C306 N32 K3 110.4(3) . . ?
C103 O11 C102 111.8(4) . . ?
C103 O11 K1 113.0(3) . . ?
C102 O11 K1 116.0(3) . . ?
C105 O12 C104 111.4(4) . . ?
C105 O12 K1 117.5(3) . . ?
C104 O12 K1 109.8(3) . . ?
C109 O13 C108 112.4(4) . . ?
C109 O13 K1 115.4(3) . . ?
C108 O13 K1 115.2(3) . . ?
C111 O14 C110 111.7(4) . . ?
C111 O14 K1 119.3(3) . . ?
C110 O14 K1 116.0(3) . . ?
C114 O15 C115 110.8(4) . . ?
C114 O15 K1 121.2(3) . . ?
C115 O15 K1 111.5(3) . . ?
C117 O16 C116 111.4(3) . . ?
C117 O16 K1 114.7(3) . . ?
C116 O16 K1 114.2(3) . . ?
C202 O21 C203 111.1(5) . . ?
C202 O21 K2 114.0(4) . . ?
C203 O21 K2 113.4(3) . . ?
C204 O22 C205 110.8(5) . . ?
C204 O22 K2 110.7(3) . . ?
C205 O22 K2 113.5(5) . . ?
C209 O23 C208 115.4(5) . . ?
C209 O23 K2 118.6(3) . . ?
C208 O23 K2 117.0(4) . . ?
C210 O24 C211 111.4(5) . . ?
C210 O24 K2 110.9(3) . . ?
C211 O24 K2 114.9(3) . . ?
C215 O25 C214 112.8(5) . . ?
C215 O25 K2 109.4(3) . . ?
C214 O25 K2 120.7(3) . . ?
C217 O26 C216 115.0(6) . . ?
C217 O26 K2 122.5(5) . . ?
C216 O26 K2 118.7(4) . . ?
C302 O31 C303 109.1(5) . . ?
C302 O31 K3 117.2(3) . . ?
C303 O31 K3 117.7(3) . . ?
C305 O32 C304 109.7(5) . . ?
C305 O32 K3 116.6(3) . . ?
C304 O32 K3 113.9(3) . . ?
C309 O33 C308 110.1(4) . . ?
C309 O33 K3 112.0(3) . . ?
C308 O33 K3 116.1(3) . . ?
C310 O34 C311 111.1(4) . . ?
C310 O34 K3 115.7(3) . . ?
C311 O34 K3 116.9(3) . . ?
C314 O35 C315 111.4(4) . . ?
C314 O35 K3 113.9(3) . . ?
C315 O35 K3 114.9(3) . . ?
C316 O36 C317 110.9(4) . . ?
C316 O36 K3 115.3(3) . . ?
C317 O36 K3 120.7(3) . . ?
N11 C101 C102 112.2(4) . . ?
N11 C101 H10I 109.2 . . ?
C102 C101 H10I 109.2 . . ?
N11 C101 H10J 109.2 . . ?
C102 C101 H10J 109.2 . . ?
H10I C101 H10J 107.9 . . ?
O11 C102 C101 108.3(4) . . ?
O11 C102 H10K 110.0 . . ?
C101 C102 H10K 110.0 . . ?
O11 C102 H10L 110.0 . . ?
C101 C102 H10L 110.0 . . ?
H10K C102 H10L 108.4 . . ?
O11 C103 C104 108.8(4) . . ?
O11 C103 H10O 109.9 . . ?
C104 C103 H10O 109.9 . . ?
O11 C103 H10P 109.9 . . ?
C104 C103 H10P 109.9 . . ?
H10O C103 H10P 108.3 . . ?
O12 C104 C103 109.5(4) . . ?
O12 C104 H10Q 109.8 . . ?
C103 C104 H10Q 109.8 . . ?
O12 C104 H10R 109.8 . . ?
C103 C104 H10R 109.8 . . ?
H10Q C104 H10R 108.2 . . ?
O12 C105 C106 108.6(4) . . ?
O12 C105 H10C 110.0 . . ?
C106 C105 H10C 110.0 . . ?
O12 C105 H10D 110.0 . . ?
C106 C105 H10D 110.0 . . ?
H10C C105 H10D 108.4 . . ?
N12 C106 C105 112.6(4) . . ?
N12 C106 H10A 109.1 . . ?
C105 C106 H10A 109.1 . . ?
N12 C106 H10B 109.1 . . ?
C105 C106 H10B 109.1 . . ?
H10A C106 H10B 107.8 . . ?
N11 C107 C108 114.3(4) . . ?
N11 C107 H10E 108.7 . . ?
C108 C107 H10E 108.7 . . ?
N11 C107 H10F 108.7 . . ?
C108 C107 H10F 108.7 . . ?
H10E C107 H10F 107.6 . . ?
O13 C108 C107 109.6(4) . . ?
O13 C108 H10M 109.8 . . ?
C107 C108 H10M 109.8 . . ?
O13 C108 H10N 109.8 . . ?
C107 C108 H10N 109.8 . . ?
H10M C108 H10N 108.2 . . ?
O13 C109 C110 109.0(4) . . ?
O13 C109 H10G 109.9 . . ?
C110 C109 H10G 109.9 . . ?
O13 C109 H10H 109.9 . . ?
C110 C109 H10H 109.9 . . ?
H10G C109 H10H 108.3 . . ?
O14 C110 C109 108.9(4) . . ?
O14 C110 H11Q 109.9 . . ?
C109 C110 H11Q 109.9 . . ?
O14 C110 H11R 109.9 . . ?
C109 C110 H11R 109.9 . . ?
H11Q C110 H11R 108.3 . . ?
O14 C111 C112 109.8(4) . . ?
O14 C111 H11I 109.7 . . ?
C112 C111 H11I 109.7 . . ?
O14 C111 H11J 109.7 . . ?
C112 C111 H11J 109.7 . . ?
H11I C111 H11J 108.2 . . ?
N12 C112 C111 114.7(4) . . ?
N12 C112 H11A 108.6 . . ?
C111 C112 H11A 108.6 . . ?
N12 C112 H11B 108.6 . . ?
C111 C112 H11B 108.6 . . ?
H11A C112 H11B 107.6 . . ?
N11 C113 C114 113.9(5) . . ?
N11 C113 H11M 108.8 . . ?
C114 C113 H11M 108.8 . . ?
N11 C113 H11N 108.8 . . ?
C114 C113 H11N 108.8 . . ?
H11M C113 H11N 107.7 . . ?
O15 C114 C113 108.3(4) . . ?
O15 C114 H11G 110.0 . . ?
C113 C114 H11G 110.0 . . ?
O15 C114 H11H 110.0 . . ?
C113 C114 H11H 110.0 . . ?
H11G C114 H11H 108.4 . . ?
O15 C115 C116 109.9(4) . . ?
O15 C115 H11K 109.7 . . ?
C116 C115 H11K 109.7 . . ?
O15 C115 H11L 109.7 . . ?
C116 C115 H11L 109.7 . . ?
H11K C115 H11L 108.2 . . ?
O16 C116 C115 109.0(4) . . ?
O16 C116 H11C 109.9 . . ?
C115 C116 H11C 109.9 . . ?
O16 C116 H11D 109.9 . . ?
C115 C116 H11D 109.9 . . ?
H11C C116 H11D 108.3 . . ?
O16 C117 C118 107.9(4) . . ?
O16 C117 H11O 110.1 . . ?
C118 C117 H11O 110.1 . . ?
O16 C117 H11P 110.1 . . ?
C118 C117 H11P 110.1 . . ?
H11O C117 H11P 108.4 . . ?
N12 C118 C117 113.0(4) . . ?
N12 C118 H11E 109.0 . . ?
C117 C118 H11E 109.0 . . ?
N12 C118 H11F 109.0 . . ?
C117 C118 H11F 109.0 . . ?
H11E C118 H11F 107.8 . . ?
N21 C201 C202 113.2(6) . . ?
N21 C201 H20C 108.9 . . ?
C202 C201 H20C 108.9 . . ?
N21 C201 H20D 108.9 . . ?
C202 C201 H20D 108.9 . . ?
H20C C201 H20D 107.8 . . ?
O21 C202 C201 108.7(5) . . ?
O21 C202 H02C 109.9 . . ?
C201 C202 H02C 109.9 . . ?
O21 C202 H02D 109.9 . . ?
C201 C202 H02D 109.9 . . ?
H02C C202 H02D 108.3 . . ?
O21 C203 C204 107.6(5) . . ?
O21 C203 H02A 110.2 . . ?
C204 C203 H02A 110.2 . . ?
O21 C203 H02B 110.2 . . ?
C204 C203 H02B 110.2 . . ?
H02A C203 H02B 108.5 . . ?
O22 C204 C203 109.5(5) . . ?
O22 C204 H20G 109.8 . . ?
C203 C204 H20G 109.8 . . ?
O22 C204 H20H 109.8 . . ?
C203 C204 H20H 109.8 . . ?
H20G C204 H20H 108.2 . . ?
O22 C205 C206 107.7(6) . . ?
O22 C205 H20M 110.2 . . ?
C206 C205 H20M 110.2 . . ?
O22 C205 H20N 110.2 . . ?
C206 C205 H20N 110.2 . . ?
H20M C205 H20N 108.5 . . ?
N22 C206 C205 112.0(7) . . ?
N22 C206 H20K 109.2 . . ?
C205 C206 H20K 109.2 . . ?
N22 C206 H20L 109.2 . . ?
C205 C206 H20L 109.2 . . ?
H20K C206 H20L 107.9 . . ?
N21 C207 C208 116.1(6) . . ?
N21 C207 H20I 108.3 . . ?
C208 C207 H20I 108.3 . . ?
N21 C207 H20J 108.3 . . ?
C208 C207 H20J 108.3 . . ?
H20I C207 H20J 107.4 . . ?
O23 C208 C207 111.3(5) . . ?
O23 C208 H20E 109.4 . . ?
C207 C208 H20E 109.4 . . ?
O23 C208 H20F 109.4 . . ?
C207 C208 H20F 109.4 . . ?
H20E C208 H20F 108.0 . . ?
O23 C209 C210 109.7(5) . . ?
O23 C209 H20A 109.7 . . ?
C210 C209 H20A 109.7 . . ?
O23 C209 H20B 109.7 . . ?
C210 C209 H20B 109.7 . . ?
H20A C209 H20B 108.2 . . ?
O24 C210 C209 109.5(6) . . ?
O24 C210 H21K 109.8 . . ?
C209 C210 H21K 109.8 . . ?
O24 C210 H21L 109.8 . . ?
C209 C210 H21L 109.8 . . ?
H21K C210 H21L 108.2 . . ?
O24 C211 C212 108.2(6) . . ?
O24 C211 H21E 110.1 . . ?
C212 C211 H21E 110.1 . . ?
O24 C211 H21F 110.1 . . ?
C212 C211 H21F 110.1 . . ?
H21E C211 H21F 108.4 . . ?
N22 C212 C211 113.5(5) . . ?
N22 C212 H21G 108.9 . . ?
C211 C212 H21G 108.9 . . ?
N22 C212 H21H 108.9 . . ?
C211 C212 H21H 108.9 . . ?
H21G C212 H21H 107.7 . . ?
N21 C213 C214 114.0(5) . . ?
N21 C213 H21A 108.8 . . ?
C214 C213 H21A 108.8 . . ?
N21 C213 H21B 108.8 . . ?
C214 C213 H21B 108.8 . . ?
H21A C213 H21B 107.6 . . ?
O25 C214 C213 111.5(5) . . ?
O25 C214 H21C 109.3 . . ?
C213 C214 H21C 109.3 . . ?
O25 C214 H21D 109.3 . . ?
C213 C214 H21D 109.3 . . ?
H21C C214 H21D 108.0 . . ?
O25 C215 C216 109.5(6) . . ?
O25 C215 K2 48.4(2) . . ?
C216 C215 K2 84.4(3) . . ?
O25 C215 H21I 109.8 . . ?
C216 C215 H21I 109.8 . . ?
K2 C215 H21I 157.9 . . ?
O25 C215 H21J 109.8 . . ?
C216 C215 H21J 109.8 . . ?
K2 C215 H21J 81.2 . . ?
H21I C215 H21J 108.2 . . ?
O26 C216 C215 109.8(5) . . ?
O26 C216 H21M 109.7 . . ?
C215 C216 H21M 109.7 . . ?
O26 C216 H21N 109.7 . . ?
C215 C216 H21N 109.7 . . ?
H21M C216 H21N 108.2 . . ?
C18A C217 O26 114.0(7) . . ?
C18A C217 C218 47.0(8) . . ?
O26 C217 C218 118.1(8) . . ?
C18A C217 H21O 137.9 . . ?
O26 C217 H21O 107.8 . . ?
C218 C217 H21O 107.8 . . ?
C18A C217 H21P 64.9 . . ?
O26 C217 H21P 107.8 . . ?
C218 C217 H21P 107.8 . . ?
H21O C217 H21P 107.1 . . ?
C217 C218 N22 113.4(10) . . ?
C217 C218 H21Q 108.9 . . ?
N22 C218 H21Q 108.9 . . ?
C217 C218 H21R 108.9 . . ?
N22 C218 H21R 108.9 . . ?
H21Q C218 H21R 107.7 . . ?
C217 C18A N22 112.4(10) . . ?
C217 C18A H18A 109.1 . . ?
N22 C18A H18A 109.1 . . ?
C217 C18A H18B 109.1 . . ?
N22 C18A H18B 109.1 . . ?
H18A C18A H18B 107.8 . . ?
N31 C301 C302 114.5(5) . . ?
N31 C301 H30I 108.6 . . ?
C302 C301 H30I 108.6 . . ?
N31 C301 H30J 108.6 . . ?
C302 C301 H30J 108.6 . . ?
H30I C301 H30J 107.6 . . ?
O31 C302 C301 108.7(5) . . ?
O31 C302 H30K 109.9 . . ?
C301 C302 H30K 109.9 . . ?
O31 C302 H30L 109.9 . . ?
C301 C302 H30L 109.9 . . ?
H30K C302 H30L 108.3 . . ?
O31 C303 C304 109.3(6) . . ?
O31 C303 H30O 109.8 . . ?
C304 C303 H30O 109.8 . . ?
O31 C303 H30P 109.8 . . ?
C304 C303 H30P 109.8 . . ?
H30O C303 H30P 108.3 . . ?
O32 C304 C303 109.4(6) . . ?
O32 C304 H30Q 109.8 . . ?
C303 C304 H30Q 109.8 . . ?
O32 C304 H30R 109.8 . . ?
C303 C304 H30R 109.8 . . ?
H30Q C304 H30R 108.2 . . ?
O32 C305 C306 109.9(5) . . ?
O32 C305 H30M 109.7 . . ?
C306 C305 H30M 109.7 . . ?
O32 C305 H30N 109.7 . . ?
C306 C305 H30N 109.7 . . ?
H30M C305 H30N 108.2 . . ?
N32 C306 C305 114.2(5) . . ?
N32 C306 H30G 108.7 . . ?
C305 C306 H30G 108.7 . . ?
N32 C306 H30H 108.7 . . ?
C305 C306 H30H 108.7 . . ?
H30G C306 H30H 107.6 . . ?
N31 C307 C308 113.3(4) . . ?
N31 C307 H30C 108.9 . . ?
C308 C307 H30C 108.9 . . ?
N31 C307 H30D 108.9 . . ?
C308 C307 H30D 108.9 . . ?
H30C C307 H30D 107.7 . . ?
O33 C308 C307 109.4(4) . . ?
O33 C308 H30E 109.8 . . ?
C307 C308 H30E 109.8 . . ?
O33 C308 H30F 109.8 . . ?
C307 C308 H30F 109.8 . . ?
H30E C308 H30F 108.2 . . ?
O33 C309 C310 109.2(4) . . ?
O33 C309 H30A 109.8 . . ?
C310 C309 H30A 109.8 . . ?
O33 C309 H30B 109.8 . . ?
C310 C309 H30B 109.8 . . ?
H30A C309 H30B 108.3 . . ?
O34 C310 C309 109.1(4) . . ?
O34 C310 H31C 109.9 . . ?
C309 C310 H31C 109.9 . . ?
O34 C310 H31D 109.9 . . ?
C309 C310 H31D 109.9 . . ?
H31C C310 H31D 108.3 . . ?
O34 C311 C312 109.6(4) . . ?
O34 C311 H31A 109.8 . . ?
C312 C311 H31A 109.8 . . ?
O34 C311 H31B 109.8 . . ?
C312 C311 H31B 109.8 . . ?
H31A C311 H31B 108.2 . . ?
N32 C312 C311 114.0(4) . . ?
N32 C312 H31E 108.7 . . ?
C311 C312 H31E 108.7 . . ?
N32 C312 H31F 108.7 . . ?
C311 C312 H31F 108.7 . . ?
H31E C312 H31F 107.6 . . ?
N31 C313 C314 114.1(5) . . ?
N31 C313 H31Q 108.7 . . ?
C314 C313 H31Q 108.7 . . ?
N31 C313 H31R 108.7 . . ?
C314 C313 H31R 108.7 . . ?
H31Q C313 H31R 107.6 . . ?
O35 C314 C313 109.9(4) . . ?
O35 C314 H31K 109.7 . . ?
C313 C314 H31K 109.7 . . ?
O35 C314 H31L 109.7 . . ?
C313 C314 H31L 109.7 . . ?
H31K C314 H31L 108.2 . . ?
O35 C315 C316 109.6(4) . . ?
O35 C315 H31I 109.7 . . ?
C316 C315 H31I 109.7 . . ?
O35 C315 H31J 109.7 . . ?
C316 C315 H31J 109.7 . . ?
H31I C315 H31J 108.2 . . ?
O36 C316 C315 109.6(4) . . ?
O36 C316 H31O 109.8 . . ?
C315 C316 H31O 109.8 . . ?
O36 C316 H31P 109.8 . . ?
C315 C316 H31P 109.8 . . ?
H31O C316 H31P 108.2 . . ?
O36 C317 C318 109.1(4) . . ?
O36 C317 H31G 109.9 . . ?
C318 C317 H31G 109.9 . . ?
O36 C317 H31H 109.9 . . ?
C318 C317 H31H 109.9 . . ?
H31G C317 H31H 108.3 . . ?
N32 C318 C317 115.5(5) . . ?
N32 C318 H31M 108.4 . . ?
C317 C318 H31M 108.4 . . ?
N32 C318 H31N 108.4 . . ?
C317 C318 H31N 108.4 . . ?
H31M C318 H31N 107.5 . . ?
C1S N1S H1S1 109.5 . . ?
C1S N1S H1S2 109.5 . . ?
H1S1 N1S H1S2 109.5 . . ?
C1S N1S H1S3 109.5 . . ?
H1S1 N1S H1S3 109.5 . . ?
H1S2 N1S H1S3 109.5 . . ?
N1S C1S C2S 114.0(4) . . ?
N1S C1S H1S4 108.8 . . ?
C2S C1S H1S4 108.8 . . ?
N1S C1S H1S5 108.8 . . ?
C2S C1S H1S5 108.8 . . ?
H1S4 C1S H1S5 107.7 . . ?
N2S C2S C1S 110.3(4) . . ?
N2S C2S H2S4 109.6 . . ?
C1S C2S H2S4 109.6 . . ?
N2S C2S H2S5 109.6 . . ?
C1S C2S H2S5 109.6 . . ?
H2S4 C2S H2S5 108.1 . . ?
C2S N2S H2S1 109.5 . . ?
C2S N2S H2S2 109.5 . . ?
H2S1 N2S H2S2 109.5 . . ?
C2S N2S H2S3 109.5 . . ?
H2S1 N2S H2S3 109.5 . . ?
H2S2 N2S H2S3 109.5 . . ?
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 Sn5 2.9184(18) . ?
Sn1 Sn3 2.9242(17) . ?
Sn1 Sn4 2.9379(16) . ?
Sn1 Sn2 2.9542(19) . ?
Sn2 Sn6 2.9160(9) . ?
Sn2 Sn9 2.9311(10) . ?
Sn2 Sn5 3.1789(9) . ?
Sn2 Sn3 3.2307(16) . ?
Sn3 Sn6 2.9279(11) . ?
Sn3 Sn7 2.9357(18) . ?
Sn3 Sn4 3.2187(9) . ?
Sn6 Cd1 2.9208(7) . ?
Sn6 Sn9 3.1698(6) . ?
Sn6 Sn7 3.1711(14) . ?
Sn7 Cd1 2.9233(13) . ?
Sn7 Sn4 2.9630(15) . ?
Sn7 Sn8 3.163(2) . ?
Sn8 Cd1 2.9192(14) . ?
Sn8 Sn5 2.936(2) . ?
Sn8 Sn4 2.958(2) . ?
Sn8 Sn9 3.123(2) . ?
Sn1A Sn4 2.937(8) . ?
Sn1A Sn2A 2.960(10) . ?
Sn1A Sn3A 2.968(10) . ?
Sn1A Sn5 3.095(9) . ?
Sn2A Sn9 2.897(7) . ?
Sn2A Sn3A 2.971(9) . ?
Sn2A Sn5 3.221(7) . ?
Sn2A Sn6A 3.297(7) . ?
Sn3A Sn7A 2.963(9) . ?
Sn3A Sn6A 3.025(6) . ?
Sn6A Cd1 1.939(4) . ?
Sn6A Sn9 2.826(2) . ?
Sn6A Sn7A 2.897(7) . ?
Sn6A Sn8A 3.250(6) . ?
Sn7A Sn4 2.732(8) . ?
Sn7A Sn8A 2.990(10) . ?
Sn7A Cd1 3.348(5) . ?
Sn8A Cd1 2.554(6) . ?
Sn8A Sn4 2.928(8) . ?
Sn8A Sn9 3.016(8) . ?
Sn8A Sn5 3.088(7) . ?
Sn4 Sn5 3.1569(5) . ?
Sn5 Sn9 2.9499(5) . ?
Sn9 Cd1 2.9567(6) . ?
Cd1 C1 2.231(7) . ?
C1 C2 1.340(12) . ?
C1 C6 1.437(12) . ?
C2 C3 1.573(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.532(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.300(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
K1 O14 2.774(3) . ?
K1 O15 2.789(3) . ?
K1 O11 2.816(3) . ?
K1 O12 2.828(3) . ?
K1 O16 2.838(3) . ?
K1 O13 2.851(3) . ?
K1 N11 3.033(4) . ?
K1 N12 3.034(4) . ?
K2 O21 2.759(4) . ?
K2 O25 2.785(4) . ?
K2 O26 2.797(4) . ?
K2 O23 2.798(4) . ?
K2 O24 2.813(4) . ?
K2 O22 2.817(4) . ?
K2 N21 3.005(4) . ?
K2 N22 3.015(5) . ?
K2 C215 3.513(6) . ?
K3 O31 2.796(3) . ?
K3 O34 2.804(3) . ?
K3 O36 2.807(3) . ?
K3 O35 2.851(3) . ?
K3 O33 2.855(3) . ?
K3 O32 2.873(4) . ?
K3 N31 2.980(4) . ?
K3 N32 2.991(4) . ?
N11 C101 1.474(7) . ?
N11 C113 1.475(7) . ?
N11 C107 1.480(7) . ?
N12 C106 1.461(6) . ?
N12 C118 1.469(6) . ?
N12 C112 1.477(6) . ?
N21 C207 1.439(8) . ?
N21 C213 1.457(8) . ?
N21 C201 1.489(8) . ?
N22 C18A 1.523(15) . ?
N22 C212 1.474(8) . ?
N22 C206 1.509(10) . ?
N22 C218 1.626(14) . ?
N31 C307 1.471(7) . ?
N31 C313 1.472(7) . ?
N31 C301 1.474(7) . ?
N32 C318 1.455(7) . ?
N32 C312 1.472(6) . ?
N32 C306 1.475(7) . ?
O11 C103 1.423(6) . ?
O11 C102 1.425(6) . ?
O12 C105 1.419(6) . ?
O12 C104 1.432(6) . ?
O13 C109 1.421(6) . ?
O13 C108 1.423(7) . ?
O14 C111 1.417(6) . ?
O14 C110 1.426(6) . ?
O15 C114 1.418(6) . ?
O15 C115 1.426(6) . ?
O16 C117 1.418(6) . ?
O16 C116 1.422(6) . ?
O21 C202 1.424(7) . ?
O21 C203 1.425(7) . ?
O22 C204 1.413(7) . ?
O22 C205 1.418(8) . ?
O23 C209 1.400(7) . ?
O23 C208 1.411(7) . ?
O24 C210 1.414(8) . ?
O24 C211 1.428(7) . ?
O25 C215 1.407(7) . ?
O25 C214 1.420(7) . ?
O26 C217 1.388(8) . ?
O26 C216 1.399(8) . ?
O31 C302 1.422(7) . ?
O31 C303 1.422(7) . ?
O32 C305 1.419(7) . ?
O32 C304 1.437(7) . ?
O33 C309 1.422(6) . ?
O33 C308 1.430(6) . ?
O34 C310 1.420(6) . ?
O34 C311 1.437(6) . ?
O35 C314 1.428(7) . ?
O35 C315 1.432(6) . ?
O36 C316 1.425(7) . ?
O36 C317 1.426(6) . ?
C101 C102 1.501(8) . ?
C101 H10I 0.9900 . ?
C101 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C103 C104 1.480(8) . ?
C103 H10O 0.9900 . ?
C103 H10P 0.9900 . ?
C104 H10Q 0.9900 . ?
C104 H10R 0.9900 . ?
C105 C106 1.513(7) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.494(8) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C109 C110 1.485(8) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 H11Q 0.9900 . ?
C110 H11R 0.9900 . ?
C111 C112 1.496(7) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.507(8) . ?
C113 H11M 0.9900 . ?
C113 H11N 0.9900 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C116 1.479(7) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C117 C118 1.509(7) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11E 0.9900 . ?
C118 H11F 0.9900 . ?
C201 C202 1.498(9) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 H02C 0.9900 . ?
C202 H02D 0.9900 . ?
C203 C204 1.499(9) . ?
C203 H02A 0.9900 . ?
C203 H02B 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.512(10) . ?
C205 H20M 0.9900 . ?
C205 H20N 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.460(9) . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C209 C210 1.458(9) . ?
C209 H20A 0.9900 . ?
C209 H20B 0.9900 . ?
C210 H21K 0.9900 . ?
C210 H21L 0.9900 . ?
C211 C212 1.479(10) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C213 C214 1.475(10) . ?
C213 H21A 0.9900 . ?
C213 H21B 0.9900 . ?
C214 H21C 0.9900 . ?
C214 H21D 0.9900 . ?
C215 C216 1.489(10) . ?
C215 H21I 0.9900 . ?
C215 H21J 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C18A 1.462(15) . ?
C217 C218 1.337(14) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C301 C302 1.490(8) . ?
C301 H30I 0.9900 . ?
C301 H30J 0.9900 . ?
C302 H30K 0.9900 . ?
C302 H30L 0.9900 . ?
C303 C304 1.460(9) . ?
C303 H30O 0.9900 . ?
C303 H30P 0.9900 . ?
C304 H30Q 0.9900 . ?
C304 H30R 0.9900 . ?
C305 C306 1.505(8) . ?
C305 H30M 0.9900 . ?
C305 H30N 0.9900 . ?
C306 H30G 0.9900 . ?
C306 H30H 0.9900 . ?
C307 C308 1.497(8) . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C309 C310 1.493(7) . ?
C309 H30A 0.9900 . ?
C309 H30B 0.9900 . ?
C310 H31C 0.9900 . ?
C310 H31D 0.9900 . ?
C311 C312 1.490(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.492(8) . ?
C313 H31Q 0.9900 . ?
C313 H31R 0.9900 . ?
C314 H31K 0.9900 . ?
C314 H31L 0.9900 . ?
C315 C316 1.487(8) . ?
C315 H31I 0.9900 . ?
C315 H31J 0.9900 . ?
C316 H31O 0.9900 . ?
C316 H31P 0.9900 . ?
C317 C318 1.497(9) . ?
C317 H31G 0.9900 . ?
C317 H31H 0.9900 . ?
C318 H31M 0.9900 . ?
C318 H31N 0.9900 . ?
N1S C1S 1.476(7) . ?
N1S H1S1 0.9100 . ?
N1S H1S2 0.9100 . ?
N1S H1S3 0.9100 . ?
C1S C2S 1.489(7) . ?
C1S H1S4 0.9900 . ?
C1S H1S5 0.9900 . ?
C2S N2S 1.466(7) . ?
C2S H2S4 0.9900 . ?
C2S H2S5 0.9900 . ?
N2S H2S1 0.9100 . ?
N2S H2S2 0.9100 . ?
N2S H2S3 0.9100 . ?
