#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317394.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_4317394
loop_
_publ_author_name
'Janette Campbell'
'Hélène P. A. Mercier'
'Holger Franke'
'David P. Santry'
'David A. Dixon'
'Gary J. Schrobilgen'
_publ_section_title
;
 Syntheses, Crystal Structures, and Density Functional Theory Calculations
 of the closo-[1-M(CO)3(η4-E9)]4- (E = Sn, Pb; M = Mo, W) Cluster Anions
 and Solution NMR Spectroscopic Characterization of [1-M(CO)3(η4-Sn9)]4-
 (M = Cr, Mo, W)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              86
_journal_page_last               107
_journal_paper_doi               10.1021/ic010695k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C77 H152 K4 Mo N10 O27 Sn9'
_chemical_formula_weight         2970.64
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                111.460(10)
_cell_angle_beta                 102.84(2)
_cell_angle_gamma                92.87(2)
_cell_formula_units_Z            4
_cell_length_a                   16.187(3)
_cell_length_b                   25.832(4)
_cell_length_c                   29.855(5)
_cell_measurement_temperature    178(2)
_cell_volume                     11208(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31594
_diffrn_reflns_theta_max         23.06
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.293
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.982
_refine_diff_density_min         -2.989
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.498
_refine_ls_goodness_of_fit_obs   1.669
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1923
_refine_ls_number_reflns         30049
_refine_ls_number_restraints     1020
_refine_ls_restrained_S_all      1.491
_refine_ls_restrained_S_obs      1.621
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_obs          0.0982
_refine_ls_shift/esd_max         1.092
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3186
_refine_ls_wR_factor_obs         0.2759
_reflns_number_observed          19043
_reflns_number_total             30064
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010695k_2.cif
_cod_data_source_block           Sn9Mo(CO)34-
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11208.3(33)
_cod_database_code               4317394
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn11 Sn 0.68771(10) 0.95568(6) 0.66877(5) 0.057 Uani 1 d . .
Sn12 Sn 0.77706(10) 0.88663(6) 0.71885(5) 0.059 Uani 1 d . .
Sn13 Sn 0.57446(11) 0.86939(6) 0.67627(4) 0.066 Uani 1 d . .
Sn14 Sn 0.57826(9) 1.00468(6) 0.73629(5) 0.052 Uani 1 d . .
Sn15 Sn 0.77791(9) 1.01731(5) 0.77491(5) 0.051 Uani 1 d . .
Sn16 Sn 0.79356(9) 0.93827(5) 0.82800(5) 0.051 Uani 1 d . .
Sn17 Sn 0.65561(10) 0.83799(5) 0.75958(4) 0.055 Uani 1 d . .
Sn18 Sn 0.51901(9) 0.91834(6) 0.76929(5) 0.051 Uani 1 d . .
Sn19 Sn 0.65904(9) 1.01619(5) 0.83851(4) 0.046 Uani 1 d . .
Mo1 Mo 0.63604(11) 0.91151(6) 0.85892(5) 0.042 Uani 1 d . .
C11 C 0.7206(14) 0.9019(7) 0.9092(6) 0.060 Uani 1 d U .
O11 O 0.7682(9) 0.8965(6) 0.9419(5) 0.071 Uani 1 d U .
C12 C 0.5655(14) 0.8547(8) 0.8628(6) 0.062 Uani 1 d U .
O12 O 0.5183(9) 0.8197(5) 0.8668(4) 0.066 Uani 1 d U .
C13 C 0.5830(12) 0.9541(7) 0.9074(7) 0.054 Uani 1 d U .
O13 O 0.5509(10) 0.9786(6) 0.9407(5) 0.074 Uani 1 d U .
Sn21 Sn 0.16494(15) 0.41045(8) 0.86490(6) 0.101 Uani 1 d . .
Sn22 Sn 0.27224(12) 0.35123(8) 0.79908(7) 0.089 Uani 1 d . .
Sn23 Sn 0.28045(13) 0.48564(7) 0.84399(5) 0.085 Uani 1 d . .
Sn24 Sn 0.08011(12) 0.47218(7) 0.80558(6) 0.080 Uani 1 d . .
Sn25 Sn 0.07124(10) 0.33881(6) 0.76172(5) 0.062 Uani 1 d . .
Sn26 Sn 0.18707(11) 0.32379(5) 0.69422(6) 0.067 Uani 1 d . .
Sn27 Sn 0.33204(10) 0.42380(6) 0.75271(5) 0.057 Uani 1 d . .
Sn28 Sn 0.19831(11) 0.50590(5) 0.75409(5) 0.063 Uani 1 d . .
Sn29 Sn 0.05418(10) 0.40507(6) 0.69761(5) 0.061 Uani 1 d . .
Mo2 Mo 0.20762(13) 0.41487(7) 0.65867(6) 0.056 Uani 1 d . .
C21 C 0.2958(13) 0.4557(7) 0.6559(6) 0.052 Uani 1 d U .
O21 O 0.3461(11) 0.4866(7) 0.6455(6) 0.095 Uani 1 d U .
C22 C 0.1217(17) 0.4307(10) 0.6149(9) 0.083 Uani 1 d U .
O22 O 0.0800(11) 0.4394(7) 0.5806(6) 0.092 Uani 1 d U .
C23 C 0.2317(16) 0.3558(10) 0.6081(8) 0.079 Uani 1 d U .
O23 O 0.2505(13) 0.3154(8) 0.5743(7) 0.114 Uani 1 d U .
K1 K 0.8584(3) 0.19673(13) 1.06821(12) 0.038 Uani 1 d . .
N100 N 0.8150(11) 0.3009(5) 1.1411(5) 0.052 Uani 1 d U .
C101 C 0.8619(14) 0.3072(9) 1.1926(7) 0.067 Uani 1 d U .
H10A H 0.8589(14) 0.3453(9) 1.2161(7) 0.081 Uiso 1 calc R .
H10L H 0.8314(14) 0.2800(9) 1.2018(7) 0.081 Uiso 1 calc R .
C102 C 0.9494(12) 0.2991(7) 1.1996(6) 0.045 Uani 1 d U .
H10B H 0.9811(12) 0.3263(7) 1.1910(6) 0.054 Uiso 1 calc R .
H10C H 0.9746(12) 0.3065(7) 1.2352(6) 0.054 Uiso 1 calc R .
O103 O 0.9590(7) 0.2441(4) 1.1701(3) 0.041 Uani 1 d U .
C104 C 1.0423(12) 0.2323(7) 1.1758(6) 0.049 Uani 1 d U .
H10D H 1.0693(12) 0.2432(7) 1.2117(6) 0.059 Uiso 1 calc R .
H10E H 1.0747(12) 0.2557(7) 1.1638(6) 0.059 Uiso 1 calc R .
C105 C 1.0498(12) 0.1740(7) 1.1497(6) 0.046 Uani 1 d U .
H10F H 1.1105(12) 0.1682(7) 1.1573(6) 0.055 Uiso 1 calc R .
H10G H 1.0165(12) 0.1496(7) 1.1604(6) 0.055 Uiso 1 calc R .
O106 O 1.0169(7) 0.1599(4) 1.0962(4) 0.037 Uani 1 d U .
C107 C 1.0255(12) 0.1050(7) 1.0678(6) 0.046 Uani 1 d U .
H10H H 0.9919(12) 0.0785(7) 1.0763(6) 0.055 Uiso 1 calc R .
H10I H 1.0864(12) 0.0998(7) 1.0761(6) 0.055 Uiso 1 calc R .
C108 C 0.9950(12) 0.0918(7) 1.0126(6) 0.051 Uani 1 d U .
H10J H 1.0282(12) 0.1186(7) 1.0043(6) 0.061 Uiso 1 calc R .
H10K H 1.0060(12) 0.0535(7) 0.9938(6) 0.061 Uiso 1 calc R .
N109 N 0.9043(11) 0.0949(5) 0.9973(5) 0.052 Uani 1 d U .
C110 C 0.8826(14) 0.0979(8) 0.9461(7) 0.060 Uani 1 d U .
H11A H 0.9091(14) 0.0691(8) 0.9236(7) 0.072 Uiso 1 calc R .
H11B H 0.8198(14) 0.0893(8) 0.9319(7) 0.072 Uiso 1 calc R .
C111 C 0.9140(15) 0.1551(8) 0.9486(8) 0.070 Uani 1 d U .
H11C H 0.9763(15) 0.1648(8) 0.9645(8) 0.084 Uiso 1 calc R .
H11D H 0.9040(15) 0.1546(8) 0.9145(8) 0.084 Uiso 1 calc R .
O112 O 0.8707(10) 0.1955(5) 0.9761(4) 0.065 Uani 1 d U .
C113 C 0.8862(15) 0.2460(8) 0.9719(8) 0.072 Uani 1 d U .
H11E H 0.8725(15) 0.2408(8) 0.9364(8) 0.087 Uiso 1 calc R .
H11F H 0.9473(15) 0.2622(8) 0.9873(8) 0.087 Uiso 1 calc R .
C114 C 0.8304(15) 0.2845(9) 0.9983(7) 0.072 Uani 1 d U .
H11G H 0.8348(15) 0.3200(9) 0.9928(7) 0.087 Uiso 1 calc R .
H11H H 0.7699(15) 0.2665(9) 0.9850(7) 0.087 Uiso 1 calc R .
O115 O 0.8577(10) 0.2962(5) 1.0504(4) 0.064 Uani 1 d U .
C116 C 0.8200(15) 0.3420(9) 1.0805(7) 0.071 Uani 1 d U .
H11I H 0.8380(15) 0.3771(9) 1.0768(7) 0.085 Uiso 1 calc R .
H11J H 0.7568(15) 0.3334(9) 1.0686(7) 0.085 Uiso 1 calc R .
C117 C 0.8458(13) 0.3498(7) 1.1313(6) 0.053 Uani 1 d U .
H11K H 0.8239(13) 0.3834(7) 1.1513(6) 0.064 Uiso 1 calc R .
H11L H 0.9091(13) 0.3570(7) 1.1426(6) 0.064 Uiso 1 calc R .
C118 C 0.7226(13) 0.2967(8) 1.1354(7) 0.062 Uani 1 d U .
H11M H 0.7112(13) 0.3253(8) 1.1653(7) 0.074 Uiso 1 calc R .
H11N H 0.6954(13) 0.3052(8) 1.1062(7) 0.074 Uiso 1 calc R .
C119 C 0.6835(14) 0.2408(8) 1.1287(7) 0.062 Uani 1 d U .
H11O H 0.6220(14) 0.2409(8) 1.1279(7) 0.074 Uiso 1 calc R .
H11P H 0.7121(14) 0.2308(8) 1.1567(7) 0.074 Uiso 1 calc R .
O120 O 0.6934(9) 0.1999(5) 1.0816(4) 0.060 Uani 1 d U .
C121 C 0.6470(15) 0.1443(8) 1.0707(7) 0.068 Uani 1 d U .
H12A H 0.6690(15) 0.1319(8) 1.0983(7) 0.081 Uiso 1 calc R .
H12B H 0.5852(15) 0.1465(8) 1.0675(7) 0.081 Uiso 1 calc R .
C122 C 0.6595(15) 0.1046(9) 1.0249(7) 0.071 Uani 1 d U .
H12C H 0.6236(15) 0.0681(9) 1.0153(7) 0.085 Uiso 1 calc R .
H12D H 0.6416(15) 0.1186(9) 0.9980(7) 0.085 Uiso 1 calc R .
O123 O 0.7456(8) 0.0970(4) 1.0308(4) 0.053 Uani 1 d U .
C124 C 0.7592(13) 0.0514(7) 0.9885(6) 0.055 Uani 1 d U .
H12E H 0.7368(13) 0.0582(7) 0.9578(6) 0.065 Uiso 1 calc R .
H12F H 0.7275(13) 0.0158(7) 0.9850(6) 0.065 Uiso 1 calc R .
C125 C 0.8515(13) 0.0465(8) 0.9949(7) 0.062 Uani 1 d U .
H12G H 0.8731(13) 0.0402(8) 1.0260(7) 0.075 Uiso 1 calc R .
H12H H 0.8579(13) 0.0130(8) 0.9669(7) 0.075 Uiso 1 calc R .
K2 K 0.2853(3) 0.45273(14) 0.42086(12) 0.040 Uani 1 d . .
N200 N 0.3321(10) 0.3537(5) 0.3483(4) 0.047 Uani 1 d U .
C201 C 0.4282(13) 0.3603(7) 0.3548(7) 0.055 Uani 1 d U .
H20A H 0.4570(13) 0.3539(7) 0.3848(7) 0.067 Uiso 1 calc R .
H20B H 0.4418(13) 0.3319(7) 0.3256(7) 0.067 Uiso 1 calc R .
C202 C 0.4606(14) 0.4174(8) 0.3598(7) 0.063 Uani 1 d U .
H20C H 0.5205(14) 0.4192(8) 0.3573(7) 0.076 Uiso 1 calc R .
H20D H 0.4252(14) 0.4270(8) 0.3331(7) 0.076 Uiso 1 calc R .
O203 O 0.4559(8) 0.4561(5) 0.4078(4) 0.051 Uani 1 d U .
C204 C 0.4965(15) 0.5106(8) 0.4179(7) 0.073 Uani 1 d U .
H20E H 0.4692(15) 0.5230(8) 0.3911(7) 0.087 Uiso 1 calc R .
H20F H 0.5575(15) 0.5090(8) 0.4178(7) 0.087 Uiso 1 calc R .
C205 C 0.4909(15) 0.5519(9) 0.4665(8) 0.078 Uani 1 d U .
H20G H 0.5168(15) 0.5396(9) 0.4936(8) 0.094 Uiso 1 calc R .
H20H H 0.5219(15) 0.5891(9) 0.4734(8) 0.094 Uiso 1 calc R .
O206 O 0.4009(8) 0.5551(4) 0.4635(4) 0.051 Uani 1 d U .
C207 C 0.3871(15) 0.5968(9) 0.5059(8) 0.074 Uani 1 d U .
H20I H 0.4077(15) 0.5868(9) 0.5350(8) 0.089 Uiso 1 calc R .
H20K H 0.4212(15) 0.6329(9) 0.5122(8) 0.089 Uiso 1 calc R .
C208 C 0.3000(14) 0.6042(8) 0.5011(8) 0.069 Uani 1 d U .
H20J H 0.2797(14) 0.6142(8) 0.4719(8) 0.082 Uiso 1 calc R .
H20L H 0.2956(14) 0.6362(8) 0.5310(8) 0.082 Uiso 1 calc R .
N209 N 0.2441(12) 0.5554(7) 0.4952(5) 0.065 Uani 1 d U .
C210 C 0.1545(14) 0.5580(8) 0.4755(7) 0.063 Uani 1 d U .
H21A H 0.1411(14) 0.5947(8) 0.4962(7) 0.076 Uiso 1 calc R .
H21B H 0.1194(14) 0.5285(8) 0.4797(7) 0.076 Uiso 1 calc R .
C211 C 0.1259(14) 0.5510(8) 0.4212(7) 0.060 Uani 1 d U .
H21C H 0.0655(14) 0.5572(8) 0.4127(7) 0.073 Uiso 1 calc R .
H21D H 0.1621(14) 0.5782(8) 0.4148(7) 0.073 Uiso 1 calc R .
O212 O 0.1352(8) 0.4942(5) 0.3921(4) 0.053 Uani 1 d U .
C213 C 0.1041(14) 0.4824(8) 0.3393(7) 0.062 Uani 1 d U .
H21E H 0.1393(14) 0.5073(8) 0.3300(7) 0.075 Uiso 1 calc R .
H21F H 0.0441(14) 0.4897(8) 0.3319(7) 0.075 Uiso 1 calc R .
C214 C 0.1091(13) 0.4222(7) 0.3101(7) 0.057 Uani 1 d U .
H21G H 0.0743(13) 0.3976(7) 0.3198(7) 0.068 Uiso 1 calc R .
H21H H 0.0855(13) 0.4133(7) 0.2741(7) 0.068 Uiso 1 calc R .
O215 O 0.1921(8) 0.4120(5) 0.3185(4) 0.052 Uani 1 d U .
C216 C 0.1996(13) 0.3558(8) 0.2903(7) 0.060 Uani 1 d U .
H21I H 0.1685(13) 0.3303(8) 0.3010(7) 0.072 Uiso 1 calc R .
H21J H 0.1723(13) 0.3467(8) 0.2547(7) 0.072 Uiso 1 calc R .
C217 C 0.2859(13) 0.3462(8) 0.2959(7) 0.058 Uani 1 d U .
H21K H 0.3170(13) 0.3724(8) 0.2859(7) 0.070 Uiso 1 calc R .
H21L H 0.2875(13) 0.3074(8) 0.2730(7) 0.070 Uiso 1 calc R .
C218 C 0.3071(14) 0.3033(8) 0.3580(7) 0.063 Uani 1 d U .
H21M H 0.2446(14) 0.2915(8) 0.3438(7) 0.076 Uiso 1 calc R .
H21N H 0.3358(14) 0.2722(8) 0.3401(7) 0.076 Uiso 1 calc R .
C219 C 0.3280(14) 0.3112(8) 0.4112(7) 0.066 Uani 1 d U .
H21O H 0.3111(14) 0.2754(8) 0.4142(7) 0.080 Uiso 1 calc R .
H21P H 0.3904(14) 0.3225(8) 0.4261(7) 0.080 Uiso 1 calc R .
O220 O 0.2838(9) 0.3528(5) 0.4364(4) 0.053 Uani 1 d U .
C221 C 0.2912(13) 0.3564(8) 0.4865(7) 0.057 Uani 1 d U .
H22A H 0.3515(13) 0.3694(8) 0.5063(7) 0.069 Uiso 1 calc R .
H22B H 0.2738(13) 0.3188(8) 0.4859(7) 0.069 Uiso 1 calc R .
C222 C 0.2340(14) 0.3974(8) 0.5102(7) 0.063 Uani 1 d U .
H22C H 0.1736(14) 0.3852(8) 0.4904(7) 0.075 Uiso 1 calc R .
H22D H 0.2375(14) 0.4000(8) 0.5445(7) 0.075 Uiso 1 calc R .
O223 O 0.2657(10) 0.4509(6) 0.5108(5) 0.068 Uani 1 d U .
C224 C 0.2168(15) 0.4931(8) 0.5388(8) 0.067 Uani 1 d U .
H22E H 0.2242(15) 0.4939(8) 0.5728(8) 0.081 Uiso 1 calc R .
H22F H 0.1550(15) 0.4838(8) 0.5215(8) 0.081 Uiso 1 calc R .
C225 C 0.2530(14) 0.5492(8) 0.5406(7) 0.065 Uani 1 d U .
H22G H 0.2255(14) 0.5786(8) 0.5616(7) 0.078 Uiso 1 calc R .
H22H H 0.3149(14) 0.5566(8) 0.5577(7) 0.078 Uiso 1 calc R .
K3 K 0.6945(3) 0.6086(2) 0.85725(13) 0.049 Uani 1 d . .
N300 N 0.5131(10) 0.6135(6) 0.8135(5) 0.053 Uani 1 d U .
C301 C 0.4887(12) 0.5808(7) 0.7582(6) 0.045 Uani 1 d U .
H30A H 0.4257(12) 0.5711(7) 0.7463(6) 0.054 Uiso 1 calc R .
H30B H 0.5070(12) 0.6046(7) 0.7416(6) 0.054 Uiso 1 calc R .
C302 C 0.5281(12) 0.5284(7) 0.7437(6) 0.048 Uani 1 d U .
H30C H 0.5141(12) 0.5057(7) 0.7622(6) 0.058 Uiso 1 calc R .
H30D H 0.5047(12) 0.5058(7) 0.7076(6) 0.058 Uiso 1 calc R .
O303 O 0.6184(8) 0.5421(5) 0.7546(4) 0.052 Uani 1 d U .
C304 C 0.6592(12) 0.4928(7) 0.7331(7) 0.053 Uani 1 d U .
H30E H 0.6415(12) 0.4787(7) 0.6963(7) 0.063 Uiso 1 calc R .
H30F H 0.6418(12) 0.4624(7) 0.7433(7) 0.063 Uiso 1 calc R .
C305 C 0.7543(14) 0.5102(9) 0.7516(7) 0.072 Uani 1 d U .
H30G H 0.7842(14) 0.4789(9) 0.7353(7) 0.087 Uiso 1 calc R .
H30H H 0.7712(14) 0.5428(9) 0.7440(7) 0.087 Uiso 1 calc R .
O306 O 0.7759(10) 0.5246(6) 0.8028(5) 0.070 Uani 1 d U .
C307 C 0.8674(17) 0.5302(11) 0.8179(9) 0.091 Uani 1 d U .
H30I H 0.8937(17) 0.5616(11) 0.8118(9) 0.109 Uiso 1 calc R .
H30J H 0.8876(17) 0.4952(11) 0.7991(9) 0.109 Uiso 1 calc R .
C308 C 0.8914(18) 0.5419(10) 0.8736(9) 0.094 Uani 1 d U .
H30K H 0.9531(18) 0.5398(10) 0.8844(9) 0.113 Uiso 1 calc R .
H30L H 0.8588(18) 0.5125(10) 0.8793(9) 0.113 Uiso 1 calc R .
N309 N 0.8735(14) 0.5976(8) 0.9040(6) 0.085 Uani 1 d U .
C310 C 0.8794(18) 0.6013(11) 0.9539(9) 0.100 Uani 1 d U .
H31A H 0.9342(18) 0.5897(11) 0.9665(9) 0.120 Uiso 1 calc R .
H31B H 0.8800(18) 0.6409(11) 0.9756(9) 0.120 Uiso 1 calc R .
C311 C 0.8095(17) 0.5666(11) 0.9573(10) 0.096 Uani 1 d U .
H31C H 0.8076(17) 0.5270(11) 0.9350(10) 0.115 Uiso 1 calc R .
H31M H 0.8197(17) 0.5685(11) 0.9918(10) 0.115 Uiso 1 calc R .
O312 O 0.7297(12) 0.5846(7) 0.9437(7) 0.102 Uani 1 d U .
C313 C 0.6634(22) 0.5570(14) 0.9500(12) 0.132 Uani 1 d U .
H31D H 0.6503(22) 0.5179(14) 0.9251(12) 0.159 Uiso 1 calc R .
H31N H 0.6780(22) 0.5560(14) 0.9837(12) 0.159 Uiso 1 calc R .
C314 C 0.5941(24) 0.5841(15) 0.9445(13) 0.153 Uani 1 d U .
H31E H 0.5468(24) 0.5651(15) 0.9516(13) 0.184 Uiso 1 calc R .
H31O H 0.6089(24) 0.6229(15) 0.9700(13) 0.184 Uiso 1 calc R .
O315 O 0.5669(10) 0.5866(9) 0.9026(5) 0.120 Uani 1 d U .
C316 C 0.4921(15) 0.6105(9) 0.8918(7) 0.069 Uani 1 d U .
H31F H 0.5057(15) 0.6520(9) 0.9060(7) 0.083 Uiso 1 calc R .
H31G H 0.4488(15) 0.5999(9) 0.9069(7) 0.083 Uiso 1 calc R .
C317 C 0.4565(14) 0.5889(8) 0.8351(7) 0.061 Uani 1 d U .
H31H H 0.4519(14) 0.5474(8) 0.8204(7) 0.074 Uiso 1 calc R .
H31I H 0.3985(14) 0.5991(8) 0.8271(7) 0.074 Uiso 1 calc R .
C318 C 0.5079(14) 0.6731(8) 0.8235(7) 0.065 Uani 1 d U .
H31J H 0.4538(14) 0.6761(8) 0.8019(7) 0.078 Uiso 1 calc R .
H31K H 0.5060(14) 0.6926(8) 0.8585(7) 0.078 Uiso 1 calc R .
C319 C 0.5797(13) 0.7019(8) 0.8149(7) 0.064 Uani 1 d U .
H31L H 0.5890(13) 0.6794(8) 0.7820(7) 0.077 Uiso 1 calc R .
H31P H 0.5667(13) 0.7390(8) 0.8150(7) 0.077 Uiso 1 calc R .
O320 O 0.6548(9) 0.7091(5) 0.8533(5) 0.061 Uani 1 d U .
C321 C 0.7238(13) 0.7491(8) 0.8557(7) 0.056 Uani 1 d U .
H32A H 0.7056(13) 0.7866(8) 0.8622(7) 0.067 Uiso 1 calc R .
H32B H 0.7406(13) 0.7365(8) 0.8238(7) 0.067 Uiso 1 calc R .
C322 C 0.7953(15) 0.7516(9) 0.8963(8) 0.076 Uani 1 d U .
H32C H 0.8412(15) 0.7820(9) 0.9023(8) 0.091 Uiso 1 calc R .
H32D H 0.7759(15) 0.7604(9) 0.9271(8) 0.091 Uiso 1 calc R .
O323 O 0.8277(9) 0.7002(6) 0.8847(5) 0.067 Uani 1 d U .
C324 C 0.8978(17) 0.7022(10) 0.9211(9) 0.093 Uani 1 d U .
H32E H 0.8819(17) 0.7107(10) 0.9529(9) 0.112 Uiso 1 calc R .
H32F H 0.9429(17) 0.7325(10) 0.9260(9) 0.112 Uiso 1 calc R .
C325 C 0.9316(19) 0.6470(11) 0.9066(11) 0.111 Uani 1 d U .
H32G H 0.9434(19) 0.6380(11) 0.8736(11) 0.133 Uiso 1 calc R .
H32H H 0.9869(19) 0.6514(11) 0.9309(11) 0.133 Uiso 1 calc R .
K4 K 0.1661(3) 0.7423(2) 0.66433(14) 0.049 Uani 1 d . .
N400 N 0.3461(10) 0.7289(6) 0.6986(5) 0.057 Uani 1 d U .
C401 C 0.3736(13) 0.7580(7) 0.7546(6) 0.055 Uani 1 d U .
H40A H 0.3526(13) 0.7329(7) 0.7693(6) 0.066 Uiso 1 calc R .
H40B H 0.4369(13) 0.7643(7) 0.7656(6) 0.066 Uiso 1 calc R .
C402 C 0.3423(13) 0.8120(7) 0.7740(7) 0.056 Uani 1 d U .
H40C H 0.3707(13) 0.8321(7) 0.8099(7) 0.068 Uiso 1 calc R .
H40D H 0.3557(13) 0.8358(7) 0.7562(7) 0.068 Uiso 1 calc R .
O403 O 0.2523(8) 0.8021(4) 0.7669(4) 0.048 Uani 1 d U .
C404 C 0.2202(13) 0.8544(8) 0.7891(7) 0.058 Uani 1 d U .
H40E H 0.2382(13) 0.8820(8) 0.7760(7) 0.070 Uiso 1 calc R .
H40F H 0.2444(13) 0.8702(8) 0.8257(7) 0.070 Uiso 1 calc R .
C405 C 0.1226(13) 0.8438(8) 0.7769(7) 0.060 Uani 1 d U .
H40G H 0.1049(13) 0.8147(8) 0.7885(7) 0.072 Uiso 1 calc R .
H40H H 0.1013(13) 0.8788(8) 0.7947(7) 0.072 Uiso 1 calc R .
O406 O 0.0879(10) 0.8267(6) 0.7278(4) 0.069 Uani 1 d U .
C407 C -0.0001(18) 0.8163(11) 0.7157(9) 0.098 Uani 1 d U .
H40I H -0.0226(18) 0.8491(11) 0.7363(9) 0.117 Uiso 1 calc R .
H40L H -0.0184(18) 0.7833(11) 0.7225(9) 0.117 Uiso 1 calc R .
C408 C -0.0340(20) 0.8053(12) 0.6634(10) 0.113 Uani 1 d U .
H40J H -0.0119(20) 0.8381(12) 0.6575(10) 0.136 Uiso 1 calc R .
H40K H -0.0969(20) 0.8038(12) 0.6569(10) 0.136 Uiso 1 calc R .
N409 N -0.0166(15) 0.7555(8) 0.6269(7) 0.097 Uani 1 d U .
C410 C -0.0708(25) 0.7028(15) 0.6188(14) 0.163 Uani 1 d U .
H41A H -0.1262(25) 0.7000(15) 0.5953(14) 0.196 Uiso 1 calc R .
H41B H -0.0828(25) 0.7069(15) 0.6509(14) 0.196 Uiso 1 calc R .
C411 C -0.0361(21) 0.6465(13) 0.5989(12) 0.129 Uani 1 d U .
H41C H -0.0806(21) 0.6147(13) 0.5914(12) 0.155 Uiso 1 calc R .
H41D H -0.0193(21) 0.6421(13) 0.5679(12) 0.155 Uiso 1 calc R .
O412 O 0.0333(9) 0.6475(6) 0.6348(5) 0.075 Uani 1 d U .
C413 C 0.0653(15) 0.5929(9) 0.6179(8) 0.071 Uani 1 d U .
H41E H 0.0787(15) 0.5855(9) 0.5856(8) 0.085 Uiso 1 calc R .
H41F H 0.0206(15) 0.5624(9) 0.6132(8) 0.085 Uiso 1 calc R .
C414 C 0.1432(14) 0.5938(8) 0.6554(7) 0.065 Uani 1 d U .
H41G H 0.1313(14) 0.6037(8) 0.6884(7) 0.078 Uiso 1 calc R .
H41H H 0.1624(14) 0.5564(8) 0.6457(7) 0.078 Uiso 1 calc R .
O415 O 0.2069(8) 0.6345(5) 0.6572(4) 0.053 Uani 1 d U .
C416 C 0.2882(14) 0.6340(9) 0.6914(7) 0.068 Uani 1 d U .
H41I H 0.3017(14) 0.5952(9) 0.6835(7) 0.081 Uiso 1 calc R .
H41J H 0.2847(14) 0.6500(9) 0.7264(7) 0.081 Uiso 1 calc R .
C417 C 0.3552(15) 0.6698(8) 0.6830(8) 0.072 Uani 1 d U .
H41K H 0.4124(15) 0.6664(8) 0.7011(8) 0.086 Uiso 1 calc R .
H41L H 0.3530(15) 0.6547(8) 0.6470(8) 0.086 Uiso 1 calc R .
C418 C 0.4026(15) 0.7588(9) 0.6786(7) 0.070 Uani 1 d U .
H41M H 0.4578(15) 0.7439(9) 0.6796(7) 0.084 Uiso 1 calc R .
H41N H 0.4144(15) 0.7995(9) 0.6997(7) 0.084 Uiso 1 calc R .
C419 C 0.3554(20) 0.7494(12) 0.6226(10) 0.110 Uani 1 d U .
H41O H 0.3953(20) 0.7651(12) 0.6084(10) 0.132 Uiso 1 calc R .
H41P H 0.3403(20) 0.7086(12) 0.6023(10) 0.132 Uiso 1 calc R .
O420 O 0.2860(12) 0.7730(9) 0.6196(6) 0.112 Uani 1 d U .
C421 C 0.2528(15) 0.7772(9) 0.5738(8) 0.074 Uani 1 d U .
H42A H 0.2967(15) 0.7991(9) 0.5669(8) 0.088 Uiso 1 calc R .
H42E H 0.2390(15) 0.7391(9) 0.5470(8) 0.088 Uiso 1 calc R .
C422 C 0.1822(20) 0.8021(13) 0.5736(11) 0.117 Uani 1 d U .
H42B H 0.1627(20) 0.8053(13) 0.5410(11) 0.141 Uiso 1 calc R .
H42F H 0.1978(20) 0.8408(13) 0.5994(11) 0.141 Uiso 1 calc R .
O423 O 0.1122(13) 0.7749(7) 0.5822(6) 0.098 Uani 1 d U .
C424 C 0.0387(16) 0.7957(10) 0.5780(9) 0.085 Uani 1 d U .
H42C H 0.0206(16) 0.7992(10) 0.5454(9) 0.102 Uiso 1 calc R .
H42G H 0.0451(16) 0.8334(10) 0.6048(9) 0.102 Uiso 1 calc R .
C425 C -0.0211(21) 0.7588(13) 0.5821(11) 0.122 Uani 1 d U .
H42D H -0.0185(21) 0.7207(13) 0.5583(11) 0.147 Uiso 1 calc R .
H42H H -0.0783(21) 0.7683(13) 0.5706(11) 0.147 Uiso 1 calc R .
K5 K 0.5956(3) 0.21571(14) 0.61655(13) 0.045 Uani 1 d . .
N500 N 0.6356(10) 0.1147(5) 0.6362(5) 0.044 Uani 1 d U .
C501 C 0.7154(14) 0.1268(9) 0.6737(8) 0.070 Uani 1 d U .
H50A H 0.7351(14) 0.0908(9) 0.6725(8) 0.084 Uiso 1 calc R .
H50B H 0.7049(14) 0.1460(9) 0.7069(8) 0.084 Uiso 1 calc R .
C502 C 0.7865(15) 0.1629(9) 0.6683(8) 0.079 Uani 1 d U .
H50C H 0.8386(15) 0.1696(9) 0.6956(8) 0.095 Uiso 1 calc R .
H50D H 0.8005(15) 0.1432(9) 0.6362(8) 0.095 Uiso 1 calc R .
O503 O 0.7608(9) 0.2140(5) 0.6701(5) 0.064 Uani 1 d U .
C504 C 0.8302(16) 0.2460(9) 0.6646(9) 0.080 Uani 1 d U .
H50E H 0.8408(16) 0.2267(9) 0.6315(9) 0.096 Uiso 1 calc R .
H50F H 0.8832(16) 0.2497(9) 0.6904(9) 0.096 Uiso 1 calc R .
C505 C 0.8070(17) 0.3013(10) 0.6700(9) 0.086 Uani 1 d U .
H50G H 0.7966(17) 0.3197(10) 0.7033(9) 0.104 Uiso 1 calc R .
H50H H 0.8559(17) 0.3245(10) 0.6683(9) 0.104 Uiso 1 calc R .
O506 O 0.7335(10) 0.3000(5) 0.6333(5) 0.075 Uani 1 d U .
C507 C 0.7089(17) 0.3519(10) 0.6385(9) 0.093 Uani 1 d U .
H50I H 0.7580(17) 0.3780(10) 0.6408(9) 0.112 Uiso 1 calc R .
H50J H 0.6898(17) 0.3678(10) 0.6695(9) 0.112 Uiso 1 calc R .
C508 C 0.6410(18) 0.3455(11) 0.5967(10) 0.102 Uani 1 d U .
H50K H 0.6579(18) 0.3238(11) 0.5660(10) 0.123 Uiso 1 calc R .
H50L H 0.6328(18) 0.3831(11) 0.5967(10) 0.123 Uiso 1 calc R .
N509 N 0.5578(13) 0.3167(7) 0.5952(8) 0.083 Uani 1 d U .
C510 C 0.4945(17) 0.2966(10) 0.5441(9) 0.093 Uani 1 d U .
H51A H 0.4874(17) 0.3287(10) 0.5337(9) 0.112 Uiso 1 calc R .
H51B H 0.4382(17) 0.2827(10) 0.5464(9) 0.112 Uiso 1 calc R .
C511 C 0.5236(17) 0.2504(10) 0.5053(9) 0.091 Uani 1 d U .
H51C H 0.4860(17) 0.2424(10) 0.4717(9) 0.109 Uiso 1 calc R .
H51D H 0.5830(17) 0.2621(10) 0.5055(9) 0.109 Uiso 1 calc R .
O512 O 0.5197(10) 0.2023(6) 0.5166(5) 0.070 Uani 1 d U .
C513 C 0.5323(15) 0.1511(8) 0.4767(8) 0.074 Uani 1 d U .
H51E H 0.4916(15) 0.1453(8) 0.4445(8) 0.089 Uiso 1 calc R .
H51F H 0.5913(15) 0.1550(8) 0.4729(8) 0.089 Uiso 1 calc R .
C514 C 0.5178(14) 0.1049(8) 0.4905(7) 0.066 Uani 1 d U .
H51G H 0.4612(14) 0.1037(8) 0.4979(7) 0.080 Uiso 1 calc R .
H51P H 0.5183(14) 0.0692(8) 0.4628(7) 0.080 Uiso 1 calc R .
O515 O 0.5823(9) 0.1111(4) 0.5326(4) 0.053 Uani 1 d U .
C516 C 0.5779(13) 0.0633(8) 0.5461(7) 0.059 Uani 1 d U .
H51H H 0.5208(13) 0.0569(8) 0.5516(7) 0.071 Uiso 1 calc R .
H51I H 0.5841(13) 0.0296(8) 0.5181(7) 0.071 Uiso 1 calc R .
C517 C 0.6431(14) 0.0699(8) 0.5905(7) 0.060 Uani 1 d U .
H51J H 0.6999(14) 0.0777(8) 0.5853(7) 0.073 Uiso 1 calc R .
H51K H 0.6406(14) 0.0340(8) 0.5953(7) 0.073 Uiso 1 calc R .
C518 C 0.5669(15) 0.0969(9) 0.6517(8) 0.075 Uani 1 d U .
H51L H 0.5835(15) 0.0673(9) 0.6641(8) 0.090 Uiso 1 calc R .
H51M H 0.5171(15) 0.0799(9) 0.6224(8) 0.090 Uiso 1 calc R .
C519 C 0.5396(15) 0.1429(9) 0.6919(8) 0.072 Uani 1 d U .
H51N H 0.4985(15) 0.1264(9) 0.7048(8) 0.086 Uiso 1 calc R .
H51O H 0.5900(15) 0.1640(9) 0.7199(8) 0.086 Uiso 1 calc R .
O520 O 0.5011(9) 0.1789(5) 0.6706(5) 0.062 Uani 1 d U .
C521 C 0.4726(16) 0.2248(9) 0.7065(8) 0.077 Uani 1 d U .
H52A H 0.4311(16) 0.2097(9) 0.7201(8) 0.092 Uiso 1 calc R .
H52B H 0.5221(16) 0.2475(9) 0.7345(8) 0.092 Uiso 1 calc R .
C522 C 0.4331(15) 0.2594(9) 0.6821(8) 0.075 Uani 1 d U .
H52C H 0.3862(15) 0.2357(9) 0.6529(8) 0.090 Uiso 1 calc R .
H52D H 0.4075(15) 0.2880(9) 0.7053(8) 0.090 Uiso 1 calc R .
O523 O 0.4895(9) 0.2858(6) 0.6668(6) 0.074 Uani 1 d U .
C524 C 0.4523(17) 0.3216(10) 0.6440(9) 0.093 Uani 1 d U .
H52E H 0.4248(17) 0.3489(10) 0.6671(9) 0.111 Uiso 1 calc R .
H52F H 0.4073(17) 0.2988(10) 0.6134(9) 0.111 Uiso 1 calc R .
C525 C 0.5131(18) 0.3508(11) 0.6318(10) 0.101 Uani 1 d U .
H52G H 0.5570(18) 0.3739(11) 0.6628(10) 0.121 Uiso 1 calc R .
H52H H 0.4842(18) 0.3771(11) 0.6185(10) 0.121 Uiso 1 calc R .
K6 K 0.1227(3) 1.0056(2) 0.62045(14) 0.047 Uani 1 d . .
N600 N 0.2828(10) 0.9905(6) 0.5870(6) 0.053 Uani 1 d U .
C601 C 0.3513(14) 0.9904(8) 0.6279(7) 0.064 Uani 1 d U .
H60A H 0.3703(14) 1.0297(8) 0.6518(7) 0.077 Uiso 1 calc R .
H60B H 0.4003(14) 0.9770(8) 0.6143(7) 0.077 Uiso 1 calc R .
O603 O 0.2604(8) 0.9733(5) 0.6755(5) 0.056 Uani 1 d U .
C602 C 0.3321(15) 0.9558(9) 0.6563(8) 0.072 Uani 1 d U .
H60C H 0.3191(15) 0.9155(9) 0.6340(8) 0.086 Uiso 1 calc R .
H60D H 0.3825(15) 0.9609(9) 0.6841(8) 0.086 Uiso 1 calc R .
C604 C 0.2406(13) 0.9448(7) 0.7066(6) 0.052 Uani 1 d U .
H60E H 0.2221(13) 0.9042(7) 0.6860(6) 0.062 Uiso 1 calc R .
H60F H 0.2929(13) 0.9485(7) 0.7328(6) 0.062 Uiso 1 calc R .
C605 C 0.1747(13) 0.9672(8) 0.7297(7) 0.063 Uani 1 d U .
H60G H 0.1940(13) 1.0072(8) 0.7520(7) 0.076 Uiso 1 calc R .
H60H H 0.1621(13) 0.9463(8) 0.7499(7) 0.076 Uiso 1 calc R .
O606 O 0.0970(9) 0.9623(5) 0.6908(4) 0.058 Uani 1 d U .
C607 C 0.0299(15) 0.9768(10) 0.7116(8) 0.081 Uani 1 d U .
H60I H 0.0471(15) 1.0144(10) 0.7390(8) 0.097 Uiso 1 calc R .
H60J H 0.0164(15) 0.9495(10) 0.7261(8) 0.097 Uiso 1 calc R .
C608 C -0.0512(14) 0.9780(8) 0.6737(7) 0.069 Uani 1 d U .
H60K H -0.0704(14) 0.9399(8) 0.6473(7) 0.082 Uiso 1 calc R .
H60L H -0.0974(14) 0.9883(8) 0.6907(7) 0.082 Uiso 1 calc R .
N609 N -0.0378(11) 1.0185(7) 0.6500(7) 0.067 Uani 1 d U .
C610 C -0.0251(16) 1.0766(9) 0.6899(8) 0.085 Uani 1 d U .
H61A H 0.0197(16) 1.0787(9) 0.7194(8) 0.102 Uiso 1 calc R .
H61B H -0.0790(16) 1.0833(9) 0.7001(8) 0.102 Uiso 1 calc R .
C611 C 0.0013(15) 1.1235(9) 0.6729(8) 0.077 Uani 1 d U .
H61C H -0.0402(15) 1.1209(9) 0.6420(8) 0.092 Uiso 1 calc R .
H61D H 0.0047(15) 1.1612(9) 0.6991(8) 0.092 Uiso 1 calc R .
O612 O 0.0835(9) 1.1137(5) 0.6644(5) 0.065 Uani 1 d U .
C613 C 0.1160(14) 1.1548(8) 0.6479(7) 0.063 Uani 1 d U .
H61E H 0.1144(14) 1.1930(8) 0.6718(7) 0.076 Uiso 1 calc R .
H61O H 0.0784(14) 1.1500(8) 0.6151(7) 0.076 Uiso 1 calc R .
C614 C 0.2036(14) 1.1497(8) 0.6434(7) 0.066 Uani 1 d U .
H61F H 0.2222(14) 1.1777(8) 0.6309(7) 0.079 Uiso 1 calc R .
H61P H 0.2421(14) 1.1582(8) 0.6768(7) 0.079 Uiso 1 calc R .
O615 O 0.2108(8) 1.0976(5) 0.6122(4) 0.056 Uani 1 d U .
C616 C 0.2952(15) 1.0946(9) 0.6069(8) 0.072 Uani 1 d U .
H61G H 0.3354(15) 1.1026(9) 0.6397(8) 0.087 Uiso 1 calc R .
H61H H 0.3117(15) 1.1234(9) 0.5946(8) 0.087 Uiso 1 calc R .
C617 C 0.3014(14) 1.0370(7) 0.5708(7) 0.061 Uani 1 d U .
H61I H 0.2609(14) 1.0296(7) 0.5382(7) 0.073 Uiso 1 calc R .
H61J H 0.3599(14) 1.0369(7) 0.5658(7) 0.073 Uiso 1 calc R .
C618 C 0.2688(14) 0.9358(8) 0.5463(7) 0.070 Uani 1 d U .
H61K H 0.2691(14) 0.9067(8) 0.5606(7) 0.084 Uiso 1 calc R .
H61L H 0.3182(14) 0.9332(8) 0.5315(7) 0.084 Uiso 1 calc R .
C619 C 0.1868(15) 0.9212(9) 0.5042(8) 0.075 Uani 1 d U .
H61M H 0.1872(15) 0.9477(9) 0.4872(8) 0.090 Uiso 1 calc R .
H61N H 0.1839(15) 0.8827(9) 0.4793(8) 0.090 Uiso 1 calc R .
O620 O 0.1154(9) 0.9244(5) 0.5237(5) 0.065 Uani 1 d U .
C621 C 0.0394(15) 0.9173(9) 0.4870(8) 0.076 Uani 1 d U .
H62A H 0.0362(15) 0.8826(9) 0.4574(8) 0.091 Uiso 1 calc R .
H62B H 0.0393(15) 0.9495(9) 0.4765(8) 0.091 Uiso 1 calc R .
C622 C -0.0334(17) 0.9134(10) 0.5061(9) 0.096 Uani 1 d U .
H62C H -0.0860(17) 0.9061(10) 0.4790(9) 0.115 Uiso 1 calc R .
H62D H -0.0327(17) 0.8808(10) 0.5160(9) 0.115 Uiso 1 calc R .
O623 O -0.0371(9) 0.9612(6) 0.5467(5) 0.071 Uani 1 d U .
C624 C -0.1103(17) 0.9570(10) 0.5628(9) 0.095 Uani 1 d U .
H62E H -0.1148(17) 0.9224(10) 0.5696(9) 0.113 Uiso 1 calc R .
H62F H -0.1612(17) 0.9540(10) 0.5360(9) 0.113 Uiso 1 calc R .
C625 C -0.1093(16) 1.0051(10) 0.6073(8) 0.086 Uani 1 d U .
H62G H -0.1126(16) 1.0384(10) 0.5984(8) 0.103 Uiso 1 calc R .
H62H H -0.1621(16) 0.9991(10) 0.6174(8) 0.103 Uiso 1 calc R .
K7 K 0.2573(3) 0.1315(2) 0.88981(14) 0.054 Uani 1 d G .
N700 N 0.1562(16) 0.2137(8) 0.8611(7) 0.128 Uani 1 d GU .
C701 C 0.1654(20) 0.2662(7) 0.9074(9) 0.139 Uiso 1 d G .
H70A H 0.1688(20) 0.2996(7) 0.8987(14) 0.167 Uiso 1 calc R .
H70F H 0.1140(29) 0.2653(14) 0.9201(14) 0.167 Uiso 1 calc R .
C702 C 0.2437(22) 0.2712(14) 0.9474(12) 0.135 Uiso 1 d . .
H70B H 0.2925(22) 0.2770(14) 0.9340(12) 0.162 Uiso 1 calc R .
H70G H 0.2446(22) 0.3073(14) 0.9751(12) 0.162 Uiso 1 calc R .
O703 O 0.2640(20) 0.2384(13) 0.9678(11) 0.198 Uiso 1 d . .
C704 C 0.3458(22) 0.2530(13) 1.0088(12) 0.130 Uiso 1 d . .
H70C H 0.3389(22) 0.2789(13) 1.0413(12) 0.156 Uiso 1 calc R .
H70D H 0.3944(22) 0.2692(13) 1.0007(12) 0.156 Uiso 1 calc R .
C705 C 0.3542(31) 0.2011(20) 1.0079(17) 0.209 Uiso 1 d . .
H70H H 0.3875(31) 0.2086(20) 1.0423(17) 0.250 Uiso 1 calc R .
H70I H 0.2954(31) 0.1861(20) 1.0060(17) 0.250 Uiso 1 calc R .
O706 O 0.3786(16) 0.1624(10) 0.9848(8) 0.141 Uiso 1 d . .
C707 C 0.3934(26) 0.1089(16) 0.9964(14) 0.164 Uiso 1 d . .
H70E H 0.3414(26) 0.0916(16) 1.0008(14) 0.197 Uiso 1 calc R .
H70J H 0.4422(26) 0.1163(16) 1.0257(14) 0.197 Uiso 1 calc R .
C708 C 0.4126(30) 0.0761(20) 0.9501(17) 0.204 Uiso 1 d . .
H70K H 0.4309(30) 0.1020(20) 0.9354(17) 0.245 Uiso 1 calc R .
H70L H 0.4613(30) 0.0562(20) 0.9574(17) 0.245 Uiso 1 calc R .
N709 N 0.3438(26) 0.0364(16) 0.9147(14) 0.183 Uani 1 d U .
C710 C 0.3833(33) 0.0030(21) 0.8669(18) 0.231 Uiso 1 d . .
H71A H 0.4257(33) -0.0203(21) 0.8758(18) 0.277 Uiso 1 calc R .
H71O H 0.3370(33) -0.0217(21) 0.8378(18) 0.277 Uiso 1 calc R .
C711 C 0.4263(27) 0.0488(18) 0.8546(15) 0.176 Uiso 1 d . .
H71B H 0.4651(27) 0.0757(18) 0.8862(15) 0.211 Uiso 1 calc R .
H71P H 0.4631(27) 0.0304(18) 0.8328(15) 0.211 Uiso 1 calc R .
O712 O 0.3812(25) 0.0788(16) 0.8336(14) 0.241 Uiso 1 d . .
C713 C 0.3784(20) 0.0964(13) 0.7994(11) 0.111 Uiso 1 d . .
H71Q H 0.3672(20) 0.0616(13) 0.7689(11) 0.134 Uiso 1 calc R .
H71R H 0.4384(20) 0.1125(13) 0.8051(11) 0.134 Uiso 1 calc R .
C714 C 0.3350(30) 0.1296(19) 0.7855(16) 0.193 Uiso 1 d . .
H71S H 0.3765(30) 0.1572(19) 0.7829(16) 0.231 Uiso 1 calc R .
H71T H 0.3002(30) 0.1072(19) 0.7511(16) 0.231 Uiso 1 calc R .
O715 O 0.2850(18) 0.1575(11) 0.8084(9) 0.155 Uiso 1 d . .
C716 C 0.2324(23) 0.1930(14) 0.7961(12) 0.138 Uiso 1 d . .
H71C H 0.1786(23) 0.1697(14) 0.7726(12) 0.165 Uiso 1 calc R .
H71D H 0.2602(23) 0.2106(14) 0.7778(12) 0.165 Uiso 1 calc R .
C717 C 0.2073(34) 0.2419(22) 0.8393(19) 0.248 Uiso 1 d . .
H71E H 0.1735(34) 0.2662(22) 0.8258(19) 0.298 Uiso 1 calc R .
H71F H 0.2594(34) 0.2653(22) 0.8648(19) 0.298 Uiso 1 calc R .
C718 C 0.0813(23) 0.1890(14) 0.8377(13) 0.141 Uiso 1 d . .
H71G H 0.0815(23) 0.1750(14) 0.8021(13) 0.169 Uiso 1 calc R .
H71H H 0.0450(23) 0.2193(14) 0.8426(13) 0.169 Uiso 1 calc R .
C719 C 0.0306(26) 0.1413(16) 0.8429(15) 0.170 Uiso 1 d . .
H71I H -0.0001(26) 0.1582(16) 0.8688(15) 0.204 Uiso 1 calc R .
H71J H -0.0134(26) 0.1213(16) 0.8111(15) 0.204 Uiso 1 calc R .
O720 O 0.0723(15) 0.1039(10) 0.8543(8) 0.132 Uiso 1 d . .
C721 C 0.0412(21) 0.0654(13) 0.8607(12) 0.121 Uiso 1 d . .
H72A H -0.0136(21) 0.0512(13) 0.8346(12) 0.145 Uiso 1 calc R .
H72B H 0.0255(21) 0.0826(13) 0.8926(12) 0.145 Uiso 1 calc R .
C722 C 0.0718(33) 0.0207(21) 0.8623(18) 0.235 Uiso 1 d . .
H72C H 0.0368(33) 0.0024(21) 0.8772(18) 0.282 Uiso 1 calc R .
H72F H 0.0678(33) -0.0061(21) 0.8280(18) 0.282 Uiso 1 calc R .
O723 O 0.1635(13) 0.0336(7) 0.8923(6) 0.102 Uiso 1 d . .
C724 C 0.2071(30) -0.0011(19) 0.8950(17) 0.196 Uiso 1 d . .
H72D H 0.2091(30) -0.0232(19) 0.8604(17) 0.235 Uiso 1 calc R .
H72E H 0.1740(30) -0.0266(19) 0.9048(17) 0.235 Uiso 1 calc R .
C725 C 0.2897(28) 0.0074(18) 0.9236(16) 0.178 Uiso 1 d . .
H72G H 0.2898(28) 0.0260(18) 0.9591(16) 0.214 Uiso 1 calc R .
H72H H 0.3085(28) -0.0297(18) 0.9188(16) 0.214 Uiso 1 calc R .
K801 K 0.6968(3) 0.3213(2) 0.89028(14) 0.075 Uani 0.50 d PG .
N800 N 0.8321(5) 0.3388(4) 0.8436(3) 0.177 Uiso 0.50 d PG .
C801 C 0.9153(4) 0.3701(5) 0.8842(4) 0.254 Uiso 0.50 d PG .
H80A H 0.9542(5) 0.3831(6) 0.8692(5) 0.305 Uiso 0.50 d PG .
H80I H 0.9423(3) 0.3453(5) 0.8984(5) 0.305 Uiso 0.50 d PG .
C802 C 0.8967(5) 0.4187(4) 0.9240(4) 0.254 Uiso 0.50 d PG .
H80B H 0.8619(6) 0.4405(4) 0.9096(4) 0.305 Uiso 0.50 d PG .
H80J H 0.9485(5) 0.4425(5) 0.9461(5) 0.305 Uiso 0.50 d PG .
O803 O 0.8509(4) 0.3996(3) 0.9524(3) 0.191 Uiso 0.50 d PG .
C804 C 0.8411(6) 0.4437(3) 0.9910(3) 0.254 Uiso 0.50 d PG .
H80C H 0.8095(7) 0.4695(3) 0.9805(3) 0.305 Uiso 0.50 d PG .
H80D H 0.8968(7) 0.4634(4) 1.0111(4) 0.305 Uiso 0.50 d PG .
C805 C 0.7936(7) 0.4204(4) 1.0233(2) 0.254 Uiso 0.50 d PG .
H80E H 0.7891(9) 0.4513(4) 1.0524(2) 0.305 Uiso 0.50 d PG .
H80K H 0.8234(8) 0.3938(5) 1.0336(2) 0.305 Uiso 0.50 d PG .
O806 O 0.7097(6) 0.3942(3) 0.9899(2) 0.191 Uiso 0.50 d PG .
C807 C 0.6554(8) 0.3770(5) 1.0157(2) 0.254 Uiso 0.50 d PG .
H80F H 0.6554(9) 0.4082(6) 1.0456(3) 0.305 Uiso 0.50 d PG .
H80G H 0.6784(9) 0.3477(5) 1.0251(2) 0.305 Uiso 0.50 d PG .
C808 C 0.5706(7) 0.3550(5) 0.9842(4) 0.254 Uiso 0.50 d PG .
H80H H 0.5481(7) 0.3846(5) 0.9753(4) 0.305 Uiso 0.50 d PG .
H80L H 0.5365(8) 0.3464(6) 1.0039(4) 0.305 Uiso 0.50 d PG .
N809 N 0.5626(5) 0.3087(5) 0.9404(4) 0.177 Uiso 0.50 d PG .
C810 C 0.4784(5) 0.2987(5) 0.9064(5) 0.254 Uiso 0.50 d PG .
H81A H 0.4345(5) 0.3009(7) 0.9237(6) 0.305 Uiso 0.50 d PG .
H81B H 0.4701(5) 0.2612(5) 0.8816(5) 0.305 Uiso 0.50 d PG .
C811 C 0.4672(3) 0.3385(5) 0.8777(4) 0.254 Uiso 0.50 d PG .
H81C H 0.4807(5) 0.3765(5) 0.9018(5) 0.305 Uiso 0.50 d PG .
H81D H 0.4093(3) 0.3329(7) 0.8581(5) 0.305 Uiso 0.50 d PG .
O812 O 0.5267(3) 0.3288(4) 0.8479(3) 0.191 Uiso 0.50 d PG .
C813 C 0.5085(5) 0.3627(5) 0.8171(4) 0.254 Uiso 0.50 d PG .
H81E H 0.5241(6) 0.4014(5) 0.8394(4) 0.305 Uiso 0.50 d PG .
H81F H 0.4499(6) 0.3570(6) 0.7985(5) 0.305 Uiso 0.50 d PG .
C814 C 0.5729(7) 0.3490(5) 0.7841(3) 0.254 Uiso 0.50 d PG .
H81G H 0.5640(8) 0.3690(6) 0.7622(3) 0.305 Uiso 0.50 d PG .
H81M H 0.5607(7) 0.3095(5) 0.7641(2) 0.305 Uiso 0.50 d PG .
O815 O 0.6575(6) 0.3628(4) 0.8117(2) 0.191 Uiso 0.50 d PG .
C816 C 0.7165(8) 0.3541(5) 0.7817(3) 0.254 Uiso 0.50 d PG .
H81H H 0.7047(9) 0.3733(6) 0.7593(3) 0.305 Uiso 0.50 d PG .
H81N H 0.7088(8) 0.3145(5) 0.7621(2) 0.305 Uiso 0.50 d PG .
C817 C 0.8040(7) 0.3711(5) 0.8114(3) 0.254 Uiso 0.50 d PG .
H81I H 0.8410(8) 0.3670(6) 0.7897(4) 0.305 Uiso 0.50 d PG .
H81O H 0.8100(7) 0.4103(4) 0.8320(4) 0.305 Uiso 0.50 d PG .
C818 C 0.8544(7) 0.2822(5) 0.8117(4) 0.254 Uiso 0.50 d PG .
H81J H 0.9076(7) 0.2876(6) 0.8037(5) 0.305 Uiso 0.50 d PG .
H81K H 0.8101(8) 0.2667(5) 0.7811(3) 0.305 Uiso 0.50 d PG .
C819 C 0.8579(6) 0.2421(4) 0.8373(4) 0.254 Uiso 0.50 d PG .
H81L H 0.9010(6) 0.2578(5) 0.8684(5) 0.305 Uiso 0.50 d PG .
H81P H 0.8731(8) 0.2074(5) 0.8170(5) 0.305 Uiso 0.50 d PG .
O820 O 0.7795(6) 0.2304(3) 0.8468(3) 0.191 Uiso 0.50 d PG .
C821 C 0.7773(8) 0.1874(3) 0.8649(4) 0.254 Uiso 0.50 d PG .
H82A H 0.8191(8) 0.1973(4) 0.8962(5) 0.305 Uiso 0.50 d PG .
H82B H 0.7914(10) 0.1549(3) 0.8410(5) 0.305 Uiso 0.50 d PG .
C822 C 0.6826(9) 0.1730(2) 0.8693(4) 0.254 Uiso 0.50 d PG .
H82C H 0.6811(10) 0.1430(3) 0.8810(5) 0.305 Uiso 0.50 d PG .
H82F H 0.6401(9) 0.1622(2) 0.8382(4) 0.305 Uiso 0.50 d PG .
O823 O 0.6703(7) 0.2217(3) 0.9048(4) 0.191 Uiso 0.50 d PG .
C824 C 0.5852(8) 0.2063(4) 0.9128(5) 0.254 Uiso 0.50 d PG .
H82D H 0.5863(10) 0.1750(4) 0.9230(5) 0.305 Uiso 0.50 d PG .
H82E H 0.5402(7) 0.1967(4) 0.8829(5) 0.305 Uiso 0.50 d PG .
C825 C 0.5704(8) 0.2592(5) 0.9556(4) 0.254 Uiso 0.50 d PG .
H82G H 0.5198(9) 0.2510(6) 0.9648(5) 0.305 Uiso 0.50 d PG .
H82H H 0.6180(9) 0.2689(5) 0.9842(4) 0.305 Uiso 0.50 d PG .
K802 K 0.7028(3) 0.3423(2) 0.89178(14) 0.054 Uani 0.50 d PG .
N840 N 0.8451(5) 0.3304(4) 0.8425(3) 0.069 Uiso 0.50 d PG .
C841 C 0.8702(6) 0.2726(5) 0.8306(4) 0.132 Uiso 0.50 d PG .
H84A H 0.9074(5) 0.2719(5) 0.8602(5) 0.158 Uiso 0.50 d PG .
H84B H 0.9017(7) 0.2650(6) 0.8057(5) 0.158 Uiso 0.50 d PG .
C842 C 0.7937(7) 0.2276(4) 0.8144(3) 0.132 Uiso 0.50 d PG .
H84I H 0.8115(9) 0.1911(4) 0.8031(4) 0.158 Uiso 0.50 d PG .
H84J H 0.7519(7) 0.2306(4) 0.7874(3) 0.158 Uiso 0.50 d PG .
O843 O 0.7571(6) 0.2350(2) 0.8537(3) 0.140 Uiso 0.50 d PG .
C844 C 0.6955(8) 0.1868(2) 0.8418(4) 0.132 Uiso 0.50 d PG .
H84K H 0.7231(9) 0.1544(2) 0.8403(5) 0.158 Uiso 0.50 d PG .
H84L H 0.6556(8) 0.1783(2) 0.8101(4) 0.158 Uiso 0.50 d PG .
C845 C 0.6508(7) 0.2017(2) 0.8828(4) 0.132 Uiso 0.50 d PG .
H84C H 0.6912(8) 0.2125(3) 0.9147(4) 0.158 Uiso 0.50 d PG .
H84D H 0.6120(9) 0.1696(3) 0.8779(5) 0.158 Uiso 0.50 d PG .
O846 O 0.6054(5) 0.2461(3) 0.8839(3) 0.140 Uiso 0.50 d PG .
C847 C 0.5547(6) 0.2519(4) 0.9173(4) 0.132 Uiso 0.50 d PG .
H84E H 0.5884(7) 0.2626(5) 0.9510(4) 0.158 Uiso 0.50 d PG .
H84F H 0.5192(7) 0.2167(5) 0.9076(5) 0.158 Uiso 0.50 d PG .
C848 C 0.4994(5) 0.2952(5) 0.9148(4) 0.132 Uiso 0.50 d PG .
H84G H 0.4540(6) 0.2946(6) 0.9306(5) 0.158 Uiso 0.50 d PG .
H84H H 0.4740(4) 0.2871(5) 0.8802(4) 0.158 Uiso 0.50 d PG .
N849 N 0.5555(5) 0.3547(4) 0.9367(3) 0.069 Uiso 0.50 d PG .
C850 C 0.5022(5) 0.3938(5) 0.9236(4) 0.132 Uiso 0.50 d PG .
H85M H 0.5319(7) 0.4314(5) 0.9421(4) 0.158 Uiso 0.50 d PG .
H85N H 0.4486(6) 0.3916(6) 0.9320(5) 0.158 Uiso 0.50 d PG .
C851 C 0.4843(5) 0.3844(5) 0.8683(4) 0.132 Uiso 0.50 d PG .
H85O H 0.4459(6) 0.4081(6) 0.8591(5) 0.158 Uiso 0.50 d PG .
H85P H 0.4588(4) 0.3459(6) 0.8496(5) 0.158 Uiso 0.50 d PG .
O852 O 0.5641(5) 0.3903(4) 0.8559(3) 0.140 Uiso 0.50 d PG .
C853 C 0.5531(7) 0.3875(5) 0.8089(4) 0.132 Uiso 0.50 d PG .
H85K H 0.5139(8) 0.4131(6) 0.8047(4) 0.158 Uiso 0.50 d PG .
H85L H 0.5271(6) 0.3503(5) 0.7856(3) 0.158 Uiso 0.50 d PG .
C854 C 0.6247(8) 0.4033(5) 0.8012(3) 0.132 Uiso 0.50 d PG .
H85I H 0.6428(9) 0.4430(4) 0.8189(4) 0.158 Uiso 0.50 d PG .
H85J H 0.6125(9) 0.3958(6) 0.7662(4) 0.158 Uiso 0.50 d PG .
O855 O 0.6901(7) 0.3775(4) 0.8114(3) 0.140 Uiso 0.50 d PG .
C856 C 0.7700(8) 0.3905(5) 0.8042(4) 0.132 Uiso 0.50 d PG .
H85G H 0.8028(8) 0.4234(5) 0.8315(4) 0.158 Uiso 0.50 d PG .
H85H H 0.7588(10) 0.3987(6) 0.7747(4) 0.158 Uiso 0.50 d PG .
C857 C 0.8176(7) 0.3385(5) 0.7952(3) 0.132 Uiso 0.50 d PG .
H85E H 0.7842(8) 0.3052(5) 0.7688(3) 0.158 Uiso 0.50 d PG .
H85F H 0.8688(8) 0.3467(6) 0.7864(4) 0.158 Uiso 0.50 d PG .
C858 C 0.9169(4) 0.3709(5) 0.8781(4) 0.132 Uiso 0.50 d PG .
H85A H 0.9099(6) 0.4072(5) 0.8771(5) 0.158 Uiso 0.50 d PG .
H85B H 0.9683(5) 0.3605(6) 0.8684(5) 0.158 Uiso 0.50 d PG .
C859 C 0.9285(3) 0.3755(5) 0.9297(4) 0.132 Uiso 0.50 d PG .
H85C H 0.9826(4) 0.3971(6) 0.9507(5) 0.158 Uiso 0.50 d PG .
H85D H 0.9274(3) 0.3384(5) 0.9299(4) 0.158 Uiso 0.50 d PG .
O860 O 0.8615(4) 0.3995(3) 0.9493(3) 0.140 Uiso 0.50 d PG .
C861 C 0.8806(6) 0.4167(4) 1.0029(3) 0.132 Uiso 0.50 d PG .
H86A H 0.9325(6) 0.4429(5) 1.0189(4) 0.158 Uiso 0.50 d PG .
H86B H 0.8873(6) 0.3845(5) 1.0115(3) 0.158 Uiso 0.50 d PG .
C862 C 0.8054(7) 0.4416(4) 1.0163(2) 0.132 Uiso 0.50 d PG .
H86C H 0.7949(8) 0.4712(3) 1.0045(3) 0.158 Uiso 0.50 d PG .
H86D H 0.8158(9) 0.4568(4) 1.0519(2) 0.158 Uiso 0.50 d PG .
O863 O 0.7315(6) 0.4004(3) 0.9977(2) 0.140 Uiso 0.50 d PG .
C864 C 0.6584(8) 0.4241(4) 1.0138(3) 0.132 Uiso 0.50 d PG .
H86G H 0.6456(8) 0.4540(4) 1.0028(3) 0.158 Uiso 0.50 d PG .
H86H H 0.6719(10) 0.4385(5) 1.0496(3) 0.158 Uiso 0.50 d PG .
C865 C 0.5880(7) 0.3761(5) 0.9909(3) 0.132 Uiso 0.50 d PG .
H86E H 0.6069(8) 0.3453(5) 0.9992(3) 0.158 Uiso 0.50 d PG .
H86F H 0.5415(8) 0.3874(6) 1.0057(4) 0.158 Uiso 0.50 d PG .
N900 N -0.2199(17) 0.8423(11) 0.5740(9) 0.134 Uiso 1 d . .
H90E H -0.1833(17) 0.8712(11) 0.5765(9) 0.160 Uiso 1 d R .
H90F H -0.2132(17) 0.8302(11) 0.5992(9) 0.160 Uiso 1 d R .
C901 C -0.2841(23) 0.8176(14) 0.5344(12) 0.144 Uiso 1 d . .
H90A H -0.3363(23) 0.8200(14) 0.5447(12) 0.173 Uiso 1 d R .
H90B H -0.2782(23) 0.7785(14) 0.5211(12) 0.173 Uiso 1 d R .
C902 C -0.3041(24) 0.8376(15) 0.4915(13) 0.150 Uiso 1 d . .
H90C H -0.3007(24) 0.8778(15) 0.5036(13) 0.180 Uiso 1 d R .
H90D H -0.3586(24) 0.8209(15) 0.4680(13) 0.180 Uiso 1 d R .
N903 N -0.2402(19) 0.8175(12) 0.4665(11) 0.161 Uiso 1 d . .
H90G H -0.2024(19) 0.7987(12) 0.4790(11) 0.193 Uiso 1 d R .
H90H H -0.2350(19) 0.8249(12) 0.4400(11) 0.193 Uiso 1 d R .
N910 N -0.0523(23) 0.7480(14) 0.4409(12) 0.205 Uiso 1 d . .
H91A H -0.0705(23) 0.7246(14) 0.4539(12) 0.246 Uiso 1 d R .
H91B H -0.0856(23) 0.7728(14) 0.4347(12) 0.246 Uiso 1 d R .
C911 C 0.0347(26) 0.7500(16) 0.4280(14) 0.171 Uiso 1 d . .
H91C H 0.0734(26) 0.7843(16) 0.4471(14) 0.205 Uiso 1 d R .
H91D H 0.0305(26) 0.7396(16) 0.3931(14) 0.205 Uiso 1 d R .
C912 C 0.0501(26) 0.6994(16) 0.4482(14) 0.166 Uiso 1 d . .
H91E H 0.0107(26) 0.6655(16) 0.4286(14) 0.199 Uiso 1 d R .
H91F H 0.0511(26) 0.7099(16) 0.4827(14) 0.199 Uiso 1 d R .
N913 N 0.1408(25) 0.6955(16) 0.4389(13) 0.228 Uiso 1 d . .
H91G H 0.1647(25) 0.7176(16) 0.4264(13) 0.273 Uiso 1 d R .
H91H H 0.1696(25) 0.6697(16) 0.4465(13) 0.273 Uiso 1 d R .
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'
Mo Mo -1.6832 0.6857 '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
Sn13 Sn11 Sn15 100.25(6) . . ?
Sn13 Sn11 Sn14 67.92(5) . . ?
Sn15 Sn11 Sn14 64.10(5) . . ?
Sn13 Sn11 Sn12 65.66(6) . . ?
Sn15 Sn11 Sn12 64.83(5) . . ?
Sn14 Sn11 Sn12 99.82(5) . . ?
Sn11 Sn12 Sn17 109.05(7) . . ?
Sn11 Sn12 Sn16 110.37(6) . . ?
Sn17 Sn12 Sn16 61.96(5) . . ?
Sn11 Sn12 Sn15 57.51(5) . . ?
Sn17 Sn12 Sn15 101.65(6) . . ?
Sn16 Sn12 Sn15 58.27(4) . . ?
Sn11 Sn12 Sn13 56.55(5) . . ?
Sn17 Sn12 Sn13 57.07(5) . . ?
Sn16 Sn12 Sn13 100.85(6) . . ?
Sn15 Sn12 Sn13 90.31(6) . . ?
Sn11 Sn13 Sn17 110.91(7) . . ?
Sn11 Sn13 Sn18 108.92(6) . . ?
Sn17 Sn13 Sn18 63.17(5) . . ?
Sn11 Sn13 Sn12 57.79(5) . . ?
Sn17 Sn13 Sn12 57.86(5) . . ?
Sn18 Sn13 Sn12 101.30(5) . . ?
Sn11 Sn13 Sn14 56.61(5) . . ?
Sn17 Sn13 Sn14 100.29(5) . . ?
Sn18 Sn13 Sn14 56.02(4) . . ?
Sn12 Sn13 Sn14 88.79(5) . . ?
Sn19 Sn14 Sn18 62.50(5) . . ?
Sn19 Sn14 Sn11 111.17(6) . . ?
Sn18 Sn14 Sn11 108.26(6) . . ?
Sn19 Sn14 Sn15 58.95(5) . . ?
Sn18 Sn14 Sn15 102.20(5) . . ?
Sn11 Sn14 Sn15 57.89(5) . . ?
Sn19 Sn14 Sn13 100.14(5) . . ?
Sn18 Sn14 Sn13 56.46(5) . . ?
Sn11 Sn14 Sn13 55.47(5) . . ?
Sn15 Sn14 Sn13 89.15(6) . . ?
Sn11 Sn15 Sn19 109.71(6) . . ?
Sn11 Sn15 Sn16 109.95(6) . . ?
Sn19 Sn15 Sn16 60.72(5) . . ?
Sn11 Sn15 Sn14 58.01(5) . . ?
Sn19 Sn15 Sn14 57.21(4) . . ?
Sn16 Sn15 Sn14 100.88(5) . . ?
Sn11 Sn15 Sn12 57.66(5) . . ?
Sn19 Sn15 Sn12 100.70(5) . . ?
Sn16 Sn15 Sn12 57.65(4) . . ?
Sn14 Sn15 Sn12 91.73(6) . . ?
Sn12 Sn16 Sn15 64.08(5) . . ?
Sn12 Sn16 Mo1 114.58(6) . . ?
Sn15 Sn16 Mo1 115.54(6) . . ?
Sn12 Sn16 Sn19 104.45(6) . . ?
Sn15 Sn16 Sn19 59.59(5) . . ?
Mo1 Sn16 Sn19 59.48(5) . . ?
Sn12 Sn16 Sn17 58.99(5) . . ?
Sn15 Sn16 Sn17 103.65(5) . . ?
Mo1 Sn16 Sn17 58.49(5) . . ?
Sn19 Sn16 Sn17 90.50(6) . . ?
Sn13 Sn17 Mo1 115.23(6) . . ?
Sn13 Sn17 Sn12 65.07(5) . . ?
Mo1 Sn17 Sn12 116.19(6) . . ?
Sn13 Sn17 Sn16 104.42(5) . . ?
Mo1 Sn17 Sn16 60.14(5) . . ?
Sn12 Sn17 Sn16 59.05(5) . . ?
Sn13 Sn17 Sn18 58.60(5) . . ?
Mo1 Sn17 Sn18 58.83(5) . . ?
Sn12 Sn17 Sn18 103.12(5) . . ?
Sn16 Sn17 Sn18 89.28(5) . . ?
Sn14 Sn18 Sn13 67.52(5) . . ?
Sn14 Sn18 Mo1 115.74(6) . . ?
Sn13 Sn18 Mo1 114.65(7) . . ?
Sn14 Sn18 Sn19 58.63(4) . . ?
Sn13 Sn18 Sn19 105.13(6) . . ?
Mo1 Sn18 Sn19 59.68(5) . . ?
Sn14 Sn18 Sn17 104.84(6) . . ?
Sn13 Sn18 Sn17 58.23(5) . . ?
Mo1 Sn18 Sn17 58.59(5) . . ?
Sn19 Sn18 Sn17 89.45(5) . . ?
Sn14 Sn19 Sn15 63.84(5) . . ?
Sn14 Sn19 Mo1 115.35(6) . . ?
Sn15 Sn19 Mo1 116.35(6) . . ?
Sn14 Sn19 Sn16 104.89(5) . . ?
Sn15 Sn19 Sn16 59.69(5) . . ?
Mo1 Sn19 Sn16 60.25(5) . . ?
Sn14 Sn19 Sn18 58.87(5) . . ?
Sn15 Sn19 Sn18 103.09(5) . . ?
Mo1 Sn19 Sn18 59.02(5) . . ?
Sn16 Sn19 Sn18 90.76(5) . . ?
C13 Mo1 C12 79.2(9) . . ?
C13 Mo1 C11 89.8(8) . . ?
C12 Mo1 C11 86.4(9) . . ?
C13 Mo1 Sn17 159.1(6) . . ?
C12 Mo1 Sn17 92.8(6) . . ?
C11 Mo1 Sn17 109.1(6) . . ?
C13 Mo1 Sn18 98.8(6) . . ?
C12 Mo1 Sn18 96.3(6) . . ?
C11 Mo1 Sn18 171.3(7) . . ?
Sn17 Mo1 Sn18 62.59(5) . . ?
C13 Mo1 Sn19 85.5(6) . . ?
C12 Mo1 Sn19 150.6(7) . . ?
C11 Mo1 Sn19 118.7(6) . . ?
Sn17 Mo1 Sn19 92.69(5) . . ?
Sn18 Mo1 Sn19 61.30(5) . . ?
C13 Mo1 Sn16 132.9(6) . . ?
C12 Mo1 Sn16 145.0(7) . . ?
C11 Mo1 Sn16 81.1(7) . . ?
Sn17 Mo1 Sn16 61.37(5) . . ?
Sn18 Mo1 Sn16 92.10(6) . . ?
Sn19 Mo1 Sn16 60.27(5) . . ?
O11 C11 Mo1 175.2(21) . . ?
O12 C12 Mo1 177.1(19) . . ?
O13 C13 Mo1 174.5(17) . . ?
Sn25 Sn21 Sn23 98.94(6) . . ?
Sn25 Sn21 Sn24 65.34(6) . . ?
Sn23 Sn21 Sn24 64.30(7) . . ?
Sn25 Sn21 Sn22 64.48(6) . . ?
Sn23 Sn21 Sn22 65.84(7) . . ?
Sn24 Sn21 Sn22 98.83(6) . . ?
Sn26 Sn22 Sn27 63.32(5) . . ?
Sn26 Sn22 Sn21 111.22(8) . . ?
Sn27 Sn22 Sn21 109.89(8) . . ?
Sn26 Sn22 Sn25 58.63(6) . . ?
Sn27 Sn22 Sn25 102.70(6) . . ?
Sn21 Sn22 Sn25 57.46(6) . . ?
Sn26 Sn22 Sn23 100.84(6) . . ?
Sn27 Sn22 Sn23 56.76(5) . . ?
Sn21 Sn22 Sn23 56.82(6) . . ?
Sn25 Sn22 Sn23 89.42(7) . . ?
Sn27 Sn23 Sn21 110.59(7) . . ?
Sn27 Sn23 Sn28 63.46(5) . . ?
Sn21 Sn23 Sn28 111.81(8) . . ?
Sn27 Sn23 Sn24 102.75(7) . . ?
Sn21 Sn23 Sn24 58.03(7) . . ?
Sn28 Sn23 Sn24 58.42(6) . . ?
Sn27 Sn23 Sn22 57.00(5) . . ?
Sn21 Sn23 Sn22 57.34(7) . . ?
Sn28 Sn23 Sn22 101.50(6) . . ?
Sn24 Sn23 Sn22 90.10(6) . . ?
Sn21 Sn24 Sn29 110.26(7) . . ?
Sn21 Sn24 Sn28 110.79(8) . . ?
Sn29 Sn24 Sn28 62.38(5) . . ?
Sn21 Sn24 Sn23 57.67(6) . . ?
Sn29 Sn24 Sn23 101.15(7) . . ?
Sn28 Sn24 Sn23 57.66(5) . . ?
Sn21 Sn24 Sn25 57.12(6) . . ?
Sn29 Sn24 Sn25 57.75(5) . . ?
Sn28 Sn24 Sn25 101.76(6) . . ?
Sn23 Sn24 Sn25 90.06(7) . . ?
Sn21 Sn25 Sn29 110.32(6) . . ?
Sn21 Sn25 Sn26 110.14(7) . . ?
Sn29 Sn25 Sn26 62.02(5) . . ?
Sn21 Sn25 Sn22 58.06(7) . . ?
Sn29 Sn25 Sn22 100.92(6) . . ?
Sn26 Sn25 Sn22 56.85(6) . . ?
Sn21 Sn25 Sn24 57.54(6) . . ?
Sn29 Sn25 Sn24 57.39(5) . . ?
Sn26 Sn25 Sn24 100.79(6) . . ?
Sn22 Sn25 Sn24 90.41(7) . . ?
Sn22 Sn26 Mo2 115.39(7) . . ?
Sn22 Sn26 Sn25 64.51(6) . . ?
Mo2 Sn26 Sn25 115.69(7) . . ?
Sn22 Sn26 Sn29 104.13(7) . . ?
Mo2 Sn26 Sn29 59.83(6) . . ?
Sn25 Sn26 Sn29 58.92(5) . . ?
Sn22 Sn26 Sn27 58.66(5) . . ?
Mo2 Sn26 Sn27 59.48(5) . . ?
Sn25 Sn26 Sn27 103.56(6) . . ?
Sn29 Sn26 Sn27 90.42(5) . . ?
Sn23 Sn27 Sn22 66.24(6) . . ?
Sn23 Sn27 Mo2 114.29(7) . . ?
Sn22 Sn27 Mo2 113.37(7) . . ?
Sn23 Sn27 Sn26 103.75(6) . . ?
Sn22 Sn27 Sn26 58.02(6) . . ?
Mo2 Sn27 Sn26 57.99(5) . . ?
Sn23 Sn27 Sn28 58.60(6) . . ?
Sn22 Sn27 Sn28 104.55(7) . . ?
Mo2 Sn27 Sn28 58.92(5) . . ?
Sn26 Sn27 Sn28 89.56(6) . . ?
Sn23 Sn28 Sn24 63.92(6) . . ?
Sn23 Sn28 Mo2 113.51(7) . . ?
Sn24 Sn28 Mo2 114.33(7) . . ?
Sn23 Sn28 Sn29 102.85(6) . . ?
Sn24 Sn28 Sn29 58.56(5) . . ?
Mo2 Sn28 Sn29 59.18(6) . . ?
Sn23 Sn28 Sn27 57.95(6) . . ?
Sn24 Sn28 Sn27 102.76(6) . . ?
Mo2 Sn28 Sn27 58.74(5) . . ?
Sn29 Sn28 Sn27 89.89(5) . . ?
Sn24 Sn29 Sn25 64.85(5) . . ?
Sn24 Sn29 Mo2 114.66(7) . . ?
Sn25 Sn29 Mo2 114.09(7) . . ?
Sn24 Sn29 Sn26 103.94(7) . . ?
Sn25 Sn29 Sn26 59.06(5) . . ?
Mo2 Sn29 Sn26 58.00(5) . . ?
Sn24 Sn29 Sn28 59.06(5) . . ?
Sn25 Sn29 Sn28 104.42(6) . . ?
Mo2 Sn29 Sn28 59.03(5) . . ?
Sn26 Sn29 Sn28 90.11(6) . . ?
C21 Mo2 C23 86.8(10) . . ?
C21 Mo2 C22 98.7(10) . . ?
C23 Mo2 C22 92.8(11) . . ?
C21 Mo2 Sn26 135.1(6) . . ?
C23 Mo2 Sn26 79.7(7) . . ?
C22 Mo2 Sn26 124.4(8) . . ?
C21 Mo2 Sn27 81.0(6) . . ?
C23 Mo2 Sn27 106.1(8) . . ?
C22 Mo2 Sn27 161.0(7) . . ?
Sn26 Mo2 Sn27 62.52(6) . . ?
C21 Mo2 Sn28 90.7(6) . . ?
C23 Mo2 Sn28 168.4(8) . . ?
C22 Mo2 Sn28 98.8(7) . . ?
Sn26 Mo2 Sn28 94.23(6) . . ?
Sn27 Mo2 Sn28 62.35(6) . . ?
C21 Mo2 Sn29 150.7(6) . . ?
C23 Mo2 Sn29 122.2(8) . . ?
C22 Mo2 Sn29 77.5(8) . . ?
Sn26 Mo2 Sn29 62.18(6) . . ?
Sn27 Mo2 Sn29 93.51(6) . . ?
Sn28 Mo2 Sn29 61.79(6) . . ?
O21 C21 Mo2 166.2(17) . . ?
O22 C22 Mo2 165.0(23) . . ?
O23 C23 Mo2 178.3(21) . . ?
O123 K1 O120 60.7(4) . . ?
O123 K1 O112 96.3(4) . . ?
O120 K1 O112 114.3(5) . . ?
O123 K1 O115 134.2(4) . . ?
O120 K1 O115 92.2(4) . . ?
O112 K1 O115 59.8(3) . . ?
O123 K1 O106 101.3(4) . . ?
O120 K1 O106 143.4(4) . . ?
O112 K1 O106 98.4(4) . . ?
O115 K1 O106 119.4(4) . . ?
O123 K1 O103 121.6(4) . . ?
O120 K1 O103 100.7(4) . . ?
O112 K1 O103 138.0(4) . . ?
O115 K1 O103 98.0(3) . . ?
O106 K1 O103 59.7(3) . . ?
O123 K1 N109 61.8(4) . . ?
O120 K1 N109 121.2(4) . . ?
O112 K1 N109 61.3(4) . . ?
O115 K1 N109 120.1(4) . . ?
O106 K1 N109 60.4(4) . . ?
O103 K1 N109 119.1(4) . . ?
O123 K1 N100 119.1(4) . . ?
O120 K1 N100 59.8(4) . . ?
O112 K1 N100 118.7(4) . . ?
O115 K1 N100 59.7(4) . . ?
O106 K1 N100 118.7(4) . . ?
O103 K1 N100 60.2(4) . . ?
N109 K1 N100 179.0(5) . . ?
C118 N100 C101 111.0(15) . . ?
C118 N100 C117 110.2(15) . . ?
C101 N100 C117 109.1(14) . . ?
C118 N100 K1 110.5(10) . . ?
C101 N100 K1 107.8(11) . . ?
C117 N100 K1 108.2(10) . . ?
C102 C101 N100 116.3(18) . . ?
O103 C102 C101 111.8(16) . . ?
C104 O103 C102 115.5(13) . . ?
C104 O103 K1 113.2(9) . . ?
C102 O103 K1 117.5(9) . . ?
O103 C104 C105 114.5(16) . . ?
O106 C105 C104 108.1(14) . . ?
C107 O106 C105 112.1(12) . . ?
C107 O106 K1 116.8(10) . . ?
C105 O106 K1 115.2(10) . . ?
O106 C107 C108 111.7(14) . . ?
N109 C108 C107 112.2(16) . . ?
C125 N109 C108 111.8(15) . . ?
C125 N109 C110 108.5(15) . . ?
C108 N109 C110 109.9(15) . . ?
C125 N109 K1 107.7(12) . . ?
C108 N109 K1 110.7(10) . . ?
C110 N109 K1 108.1(10) . . ?
C111 C110 N109 111.6(16) . . ?
O112 C111 C110 109.9(18) . . ?
C113 O112 C111 111.6(16) . . ?
C113 O112 K1 118.2(11) . . ?
C111 O112 K1 118.3(11) . . ?
O112 C113 C114 107.5(18) . . ?
O115 C114 C113 109.0(18) . . ?
C114 O115 C116 113.2(15) . . ?
C114 O115 K1 111.3(11) . . ?
C116 O115 K1 118.7(11) . . ?
C117 C116 O115 110.7(17) . . ?
C116 C117 N100 113.3(16) . . ?
C119 C118 N100 112.9(17) . . ?
C118 C119 O120 108.1(16) . . ?
C119 O120 C121 109.9(14) . . ?
C119 O120 K1 117.2(11) . . ?
C121 O120 K1 113.9(11) . . ?
C122 C121 O120 108.8(17) . . ?
O123 C122 C121 110.3(18) . . ?
C122 O123 C124 112.4(14) . . ?
C122 O123 K1 113.8(11) . . ?
C124 O123 K1 117.2(11) . . ?
O123 C124 C125 110.8(16) . . ?
N109 C125 C124 114.8(17) . . ?
O223 K2 O220 59.6(4) . . ?
O223 K2 O212 99.3(4) . . ?
O220 K2 O212 122.4(4) . . ?
O223 K2 O206 96.2(4) . . ?
O220 K2 O206 133.6(4) . . ?
O212 K2 O206 98.8(4) . . ?
O223 K2 O215 139.2(4) . . ?
O220 K2 O215 100.4(4) . . ?
O212 K2 O215 59.5(3) . . ?
O206 K2 O215 119.9(4) . . ?
O223 K2 O203 117.3(4) . . ?
O220 K2 O203 95.6(4) . . ?
O212 K2 O203 137.6(4) . . ?
O206 K2 O203 58.7(4) . . ?
O215 K2 O203 98.6(4) . . ?
O223 K2 N200 119.9(4) . . ?
O220 K2 N200 61.0(4) . . ?
O212 K2 N200 119.5(4) . . ?
O206 K2 N200 118.4(4) . . ?
O215 K2 N200 60.8(4) . . ?
O203 K2 N200 60.6(4) . . ?
O223 K2 N209 60.8(4) . . ?
O220 K2 N209 120.0(4) . . ?
O212 K2 N209 61.8(4) . . ?
O206 K2 N209 59.5(4) . . ?
O215 K2 N209 120.2(4) . . ?
O203 K2 N209 117.4(4) . . ?
N200 K2 N209 177.9(5) . . ?
C217 N200 C218 110.0(14) . . ?
C217 N200 C201 110.2(14) . . ?
C218 N200 C201 108.1(14) . . ?
C217 N200 K2 109.9(11) . . ?
C218 N200 K2 108.5(11) . . ?
C201 N200 K2 110.3(9) . . ?
C202 C201 N200 110.5(16) . . ?
O203 C202 C201 107.4(16) . . ?
C202 O203 C204 110.3(14) . . ?
C202 O203 K2 112.9(11) . . ?
C204 O203 K2 114.5(12) . . ?
O203 C204 C205 111.7(18) . . ?
O206 C205 C204 107.0(18) . . ?
C207 O206 C205 112.7(15) . . ?
C207 O206 K2 116.6(12) . . ?
C205 O206 K2 118.1(11) . . ?
C208 C207 O206 113.0(19) . . ?
C207 C208 N209 114.4(19) . . ?
C225 N209 C210 108.4(17) . . ?
C225 N209 C208 111.1(16) . . ?
C210 N209 C208 112.4(17) . . ?
C225 N209 K2 109.7(12) . . ?
C210 N209 K2 105.7(11) . . ?
C208 N209 K2 109.4(12) . . ?
N209 C210 C211 117.4(18) . . ?
O212 C211 C210 106.0(15) . . ?
C213 O212 C211 110.0(14) . . ?
C213 O212 K2 116.6(11) . . ?
C211 O212 K2 118.8(11) . . ?
O212 C213 C214 108.9(16) . . ?
O215 C214 C213 110.6(17) . . ?
C214 O215 C216 112.1(14) . . ?
C214 O215 K2 115.2(10) . . ?
C216 O215 K2 114.3(11) . . ?
C217 C216 O215 112.3(17) . . ?
C216 C217 N200 114.0(17) . . ?
C219 C218 N200 115.2(16) . . ?
O220 C219 C218 109.0(17) . . ?
C219 O220 C221 111.5(14) . . ?
C219 O220 K2 119.1(11) . . ?
C221 O220 K2 117.6(10) . . ?
O220 C221 C222 109.3(15) . . ?
O223 C222 C221 105.7(17) . . ?
C222 O223 C224 106.7(15) . . ?
C222 O223 K2 116.9(10) . . ?
C224 O223 K2 117.6(11) . . ?
O223 C224 C225 106.1(18) . . ?
N209 C225 C224 117.3(17) . . ?
O320 K3 O306 133.7(4) . . ?
O320 K3 O312 125.3(5) . . ?
O306 K3 O312 96.4(5) . . ?
O320 K3 O303 96.1(4) . . ?
O306 K3 O303 59.2(4) . . ?
O312 K3 O303 133.5(5) . . ?
O320 K3 O315 99.0(6) . . ?
O306 K3 O315 122.7(6) . . ?
O312 K3 O315 56.0(5) . . ?
O303 K3 O315 101.8(4) . . ?
O320 K3 O323 59.8(4) . . ?
O306 K3 O323 96.9(5) . . ?
O312 K3 O323 100.8(5) . . ?
O303 K3 O323 119.7(4) . . ?
O315 K3 O323 133.9(5) . . ?
O320 K3 N300 62.6(4) . . ?
O306 K3 N300 118.9(4) . . ?
O312 K3 N300 117.0(5) . . ?
O303 K3 N300 60.8(4) . . ?
O315 K3 N300 61.0(4) . . ?
O323 K3 N300 122.1(4) . . ?
O320 K3 N309 120.8(5) . . ?
O306 K3 N309 60.8(5) . . ?
O312 K3 N309 59.6(5) . . ?
O303 K3 N309 119.5(5) . . ?
O315 K3 N309 115.6(5) . . ?
O323 K3 N309 61.6(5) . . ?
N300 K3 N309 176.0(5) . . ?
O320 K3 C319 21.9(4) . . ?
O306 K3 C319 126.5(5) . . ?
O312 K3 C319 137.0(5) . . ?
O303 K3 C319 76.8(4) . . ?
O315 K3 C319 93.0(6) . . ?
O323 K3 C319 79.0(4) . . ?
N300 K3 C319 43.3(4) . . ?
N309 K3 C319 140.4(5) . . ?
C318 N300 C317 113.5(16) . . ?
C318 N300 C301 109.0(14) . . ?
C317 N300 C301 108.0(14) . . ?
C318 N300 K3 105.6(12) . . ?
C317 N300 K3 110.1(12) . . ?
C301 N300 K3 110.6(11) . . ?
C302 C301 N300 112.4(14) . . ?
O303 C302 C301 109.7(15) . . ?
C302 O303 C304 112.1(13) . . ?
C302 O303 K3 112.9(10) . . ?
C304 O303 K3 115.0(10) . . ?
O303 C304 C305 107.9(15) . . ?
O306 C305 C304 107.3(18) . . ?
C305 O306 C307 106.1(17) . . ?
C305 O306 K3 116.1(13) . . ?
C307 O306 K3 118.5(13) . . ?
O306 C307 C308 106.5(21) . . ?
C307 C308 N309 112.4(20) . . ?
C310 N309 C325 108.6(21) . . ?
C310 N309 C308 109.7(20) . . ?
C325 N309 C308 114.8(22) . . ?
C310 N309 K3 109.4(17) . . ?
C325 N309 K3 106.9(15) . . ?
C308 N309 K3 107.4(15) . . ?
C311 C310 N309 113.3(24) . . ?
O312 C311 C310 111.3(23) . . ?
C313 O312 C311 114.0(21) . . ?
C313 O312 K3 115.1(19) . . ?
C311 O312 K3 117.8(15) . . ?
C314 C313 O312 108.7(32) . . ?
O315 C314 C313 116.4(36) . . ?
C314 O315 C316 120.9(25) . . ?
C314 O315 K3 115.9(21) . . ?
C316 O315 K3 113.3(12) . . ?
O315 C316 C317 108.8(18) . . ?
N300 C317 C316 110.2(17) . . ?
C319 C318 N300 113.7(18) . . ?
O320 C319 C318 108.9(16) . . ?
O320 C319 K3 46.0(8) . . ?
C318 C319 K3 82.5(12) . . ?
C319 O320 C321 113.2(14) . . ?
C319 O320 K3 112.1(10) . . ?
C321 O320 K3 117.8(11) . . ?
O320 C321 C322 106.5(16) . . ?
O323 C322 C321 110.7(18) . . ?
C322 O323 C324 112.1(17) . . ?
C322 O323 K3 111.1(13) . . ?
C324 O323 K3 114.7(13) . . ?
O323 C324 C325 110.3(21) . . ?
N309 C325 C324 115.6(25) . . ?
O420 K4 O415 100.2(6) . . ?
O420 K4 O423 59.1(6) . . ?
O415 K4 O423 125.3(4) . . ?
O420 K4 O403 100.0(4) . . ?
O415 K4 O403 97.3(3) . . ?
O423 K4 O403 133.7(4) . . ?
O420 K4 O406 120.3(6) . . ?
O415 K4 O406 135.3(4) . . ?
O423 K4 O406 93.5(5) . . ?
O403 K4 O406 59.9(4) . . ?
O420 K4 O412 135.2(5) . . ?
O415 K4 O412 58.5(4) . . ?
O423 K4 O412 99.1(5) . . ?
O403 K4 O412 120.2(4) . . ?
O406 K4 O412 97.9(5) . . ?
O420 K4 N400 62.1(5) . . ?
O415 K4 N400 60.7(4) . . ?
O423 K4 N400 120.9(6) . . ?
O403 K4 N400 61.8(4) . . ?
O406 K4 N400 121.0(4) . . ?
O412 K4 N400 118.8(5) . . ?
O420 K4 N409 116.6(6) . . ?
O415 K4 N409 119.4(5) . . ?
O423 K4 N409 57.7(6) . . ?
O403 K4 N409 119.4(5) . . ?
O406 K4 N409 60.1(5) . . ?
O412 K4 N409 61.4(5) . . ?
N400 K4 N409 178.6(5) . . ?
C417 N400 C401 110.9(15) . . ?
C417 N400 C418 111.1(16) . . ?
C401 N400 C418 106.5(14) . . ?
C417 N400 K4 110.4(12) . . ?
C401 N400 K4 108.2(11) . . ?
C418 N400 K4 109.6(12) . . ?
C402 C401 N400 113.9(16) . . ?
O403 C402 C401 109.0(16) . . ?
C402 O403 C404 110.3(14) . . ?
C402 O403 K4 111.5(10) . . ?
C404 O403 K4 112.8(10) . . ?
O403 C404 C405 109.6(16) . . ?
O406 C405 C404 111.1(17) . . ?
C405 O406 C407 112.3(18) . . ?
C405 O406 K4 116.1(12) . . ?
C407 O406 K4 114.5(14) . . ?
O406 C407 C408 109.4(24) . . ?
C407 C408 N409 118.5(25) . . ?
C425 N409 C408 114.0(23) . . ?
C425 N409 C410 108.8(25) . . ?
C408 N409 C410 114.1(27) . . ?
C425 N409 K4 105.0(20) . . ?
C408 N409 K4 107.4(17) . . ?
C410 N409 K4 107.0(19) . . ?
N409 C410 C411 118.4(33) . . ?
O412 C411 C410 107.4(27) . . ?
C411 O412 C413 108.7(18) . . ?
C411 O412 K4 113.4(17) . . ?
C413 O412 K4 112.6(12) . . ?
O412 C413 C414 109.8(17) . . ?
O415 C414 C413 107.2(16) . . ?
C414 O415 C416 109.3(14) . . ?
C414 O415 K4 119.5(12) . . ?
C416 O415 K4 115.8(10) . . ?
O415 C416 C417 105.0(16) . . ?
N400 C417 C416 114.8(19) . . ?
N400 C418 C419 109.5(19) . . ?
O420 C419 C418 112.5(23) . . ?
C419 O420 C421 114.9(21) . . ?
C419 O420 K4 115.1(19) . . ?
C421 O420 K4 116.5(15) . . ?
C422 C421 O420 111.6(24) . . ?
C421 C422 O423 116.2(26) . . ?
C424 O423 C422 117.8(20) . . ?
C424 O423 K4 116.9(15) . . ?
C422 O423 K4 111.6(17) . . ?
O423 C424 C425 106.8(25) . . ?
C424 C425 N409 119.7(29) . . ?
O520 K5 O503 98.6(4) . . ?
O520 K5 O523 60.0(4) . . ?
O503 K5 O523 119.0(4) . . ?
O520 K5 O506 139.7(4) . . ?
O503 K5 O506 59.9(4) . . ?
O523 K5 O506 98.8(4) . . ?
O520 K5 O512 120.7(5) . . ?
O503 K5 O512 134.9(5) . . ?
O523 K5 O512 100.6(5) . . ?
O506 K5 O512 95.4(4) . . ?
O520 K5 O515 100.0(4) . . ?
O503 K5 O515 97.1(4) . . ?
O523 K5 O515 139.8(4) . . ?
O506 K5 O515 115.3(4) . . ?
O512 K5 O515 57.6(4) . . ?
O520 K5 N500 61.4(4) . . ?
O503 K5 N500 60.3(4) . . ?
O523 K5 N500 120.3(4) . . ?
O506 K5 N500 118.9(4) . . ?
O512 K5 N500 118.3(4) . . ?
O515 K5 N500 61.4(3) . . ?
O520 K5 N509 119.9(5) . . ?
O503 K5 N509 119.3(5) . . ?
O523 K5 N509 61.0(5) . . ?
O506 K5 N509 60.4(5) . . ?
O512 K5 N509 61.0(5) . . ?
O515 K5 N509 117.7(5) . . ?
N500 K5 N509 178.7(5) . . ?
C518 N500 C501 111.1(15) . . ?
C518 N500 C517 109.1(15) . . ?
C501 N500 C517 108.4(16) . . ?
C518 N500 K5 107.3(12) . . ?
C501 N500 K5 110.8(11) . . ?
C517 N500 K5 110.0(10) . . ?
N500 C501 C502 114.7(17) . . ?
O503 C502 C501 109.8(20) . . ?
C502 O503 C504 107.2(17) . . ?
C502 O503 K5 119.5(13) . . ?
C504 O503 K5 116.7(12) . . ?
O503 C504 C505 108.1(21) . . ?
O506 C505 C504 113.9(20) . . ?
C505 O506 C507 114.8(17) . . ?
C505 O506 K5 113.0(12) . . ?
C507 O506 K5 113.8(15) . . ?
O506 C507 C508 109.1(21) . . ?
C507 C508 N509 114.8(23) . . ?
C510 N509 C508 112.7(20) . . ?
C510 N509 C525 106.8(20) . . ?
C508 N509 C525 115.0(20) . . ?
C510 N509 K5 107.3(13) . . ?
C508 N509 K5 106.5(15) . . ?
C525 N509 K5 108.2(14) . . ?
N509 C510 C511 112.2(21) . . ?
O512 C511 C510 108.0(20) . . ?
C511 O512 C513 113.4(16) . . ?
C511 O512 K5 117.4(13) . . ?
C513 O512 K5 116.9(11) . . ?
C514 C513 O512 107.5(18) . . ?
O515 C514 C513 108.9(18) . . ?
C514 O515 C516 112.6(14) . . ?
C514 O515 K5 113.9(11) . . ?
C516 O515 K5 112.2(10) . . ?
C517 C516 O515 113.0(17) . . ?
C516 C517 N500 114.8(17) . . ?
N500 C518 C519 114.9(18) . . ?
O520 C519 C518 107.7(17) . . ?
C519 O520 C521 111.8(15) . . ?
C519 O520 K5 115.1(12) . . ?
C521 O520 K5 112.8(12) . . ?
C522 C521 O520 108.8(19) . . ?
O523 C522 C521 112.6(21) . . ?
C524 O523 C522 113.4(19) . . ?
C524 O523 K5 115.3(14) . . ?
C522 O523 K5 114.5(12) . . ?
O523 C524 C525 111.9(24) . . ?
C524 C525 N509 117.0(23) . . ?
O612 K6 O606 99.4(4) . . ?
O612 K6 O603 117.5(4) . . ?
O606 K6 O603 59.7(4) . . ?
O612 K6 O615 60.0(4) . . ?
O606 K6 O615 141.9(4) . . ?
O603 K6 O615 99.5(4) . . ?
O612 K6 O620 139.2(4) . . ?
O606 K6 O620 115.9(4) . . ?
O603 K6 O620 98.4(4) . . ?
O615 K6 O620 97.5(4) . . ?
O612 K6 O623 96.3(4) . . ?
O606 K6 O623 100.4(4) . . ?
O603 K6 O623 142.1(4) . . ?
O615 K6 O623 112.7(4) . . ?
O620 K6 O623 59.3(4) . . ?
O612 K6 N609 61.1(4) . . ?
O606 K6 N609 62.3(4) . . ?
O603 K6 N609 120.6(5) . . ?
O615 K6 N609 119.0(4) . . ?
O620 K6 N609 117.3(5) . . ?
O623 K6 N609 60.1(5) . . ?
O612 K6 N600 119.7(4) . . ?
O606 K6 N600 118.7(4) . . ?
O603 K6 N600 60.7(4) . . ?
O615 K6 N600 61.4(4) . . ?
O620 K6 N600 60.9(4) . . ?
O623 K6 N600 118.1(5) . . ?
N609 K6 N600 178.2(5) . . ?
C618 N600 C601 108.2(16) . . ?
C618 N600 C617 111.7(15) . . ?
C601 N600 C617 112.4(15) . . ?
C618 N600 K6 107.7(12) . . ?
C601 N600 K6 108.8(12) . . ?
C617 N600 K6 107.9(12) . . ?
N600 C601 C602 117.7(19) . . ?
C602 O603 C604 113.2(14) . . ?
C602 O603 K6 121.2(11) . . ?
C604 O603 K6 117.2(11) . . ?
O603 C602 C601 109.2(18) . . ?
C605 C604 O603 112.1(16) . . ?
C604 C605 O606 109.3(16) . . ?
C607 O606 C605 110.3(15) . . ?
C607 O606 K6 118.0(12) . . ?
C605 O606 K6 114.9(11) . . ?
O606 C607 C608 112.9(19) . . ?
N609 C608 C607 113.2(19) . . ?
C625 N609 C610 116.7(18) . . ?
C625 N609 C608 107.0(17) . . ?
C610 N609 C608 106.9(17) . . ?
C625 N609 K6 110.9(14) . . ?
C610 N609 K6 106.3(14) . . ?
C608 N609 K6 108.9(12) . . ?
N609 C610 C611 113.2(18) . . ?
O612 C611 C610 104.5(18) . . ?
C611 O612 C613 110.4(15) . . ?
C611 O612 K6 122.3(12) . . ?
C613 O612 K6 115.2(11) . . ?
O612 C613 C614 112.2(17) . . ?
O615 C614 C613 112.2(18) . . ?
C614 O615 C616 110.9(16) . . ?
C614 O615 K6 116.9(12) . . ?
C616 O615 K6 118.5(12) . . ?
O615 C616 C617 110.2(18) . . ?
N600 C617 C616 114.3(17) . . ?
N600 C618 C619 117.4(19) . . ?
O620 C619 C618 109.6(18) . . ?
C619 O620 C621 111.1(16) . . ?
C619 O620 K6 120.7(12) . . ?
C621 O620 K6 115.3(13) . . ?
O620 C621 C622 110.0(20) . . ?
O623 C622 C621 114.4(22) . . ?
C622 O623 C624 112.8(19) . . ?
C622 O623 K6 113.7(15) . . ?
C624 O623 K6 118.1(14) . . ?
O623 C624 C625 111.7(22) . . ?
N609 C625 C624 118.1(22) . . ?
O720 K7 O723 57.4(6) . . ?
O720 K7 O712 125.5(9) . . ?
O723 K7 O712 101.3(8) . . ?
O720 K7 O715 97.0(7) . . ?
O723 K7 O715 131.6(6) . . ?
O712 K7 O715 58.2(9) . . ?
O720 K7 O706 134.8(7) . . ?
O723 K7 O706 96.5(6) . . ?
O712 K7 O706 93.3(9) . . ?
O715 K7 O706 125.5(7) . . ?
O720 K7 O703 97.5(8) . . ?
O723 K7 O703 117.7(7) . . ?
O712 K7 O703 133.6(10) . . ?
O715 K7 O703 104.9(8) . . ?
O706 K7 O703 60.0(8) . . ?
O720 K7 N709 112.6(9) . . ?
O723 K7 N709 55.8(9) . . ?
O712 K7 N709 62.4(10) . . ?
O715 K7 N709 120.2(10) . . ?
O706 K7 N709 62.0(9) . . ?
O703 K7 N709 120.0(10) . . ?
O720 K7 N700 61.1(7) . . ?
O723 K7 N700 118.0(7) . . ?
O712 K7 N700 119.8(10) . . ?
O715 K7 N700 61.6(8) . . ?
O706 K7 N700 122.7(7) . . ?
O703 K7 N700 63.5(7) . . ?
N709 K7 N700 173.6(10) . . ?
C718 N700 C717 121.0(28) . . ?
C718 N700 C701 116.8(28) . . ?
C717 N700 C701 93.3(28) . . ?
C718 N700 K7 108.0(19) . . ?
C717 N700 K7 108.2(23) . . ?
C701 N700 K7 108.4 . . ?
C702 C701 N700 111.7(16) . . ?
O703 C702 C701 129.4(35) . . ?
C704 O703 C702 120.3(35) . . ?
C704 O703 K7 111.4(22) . . ?
C702 O703 K7 106.7(27) . . ?
O703 C704 C705 98.5(33) . . ?
O706 C705 C704 137.3(49) . . ?
C707 O706 C705 126.9(36) . . ?
C707 O706 K7 109.7(21) . . ?
C705 O706 K7 100.7(32) . . ?
O706 C707 C708 96.6(34) . . ?
N709 C708 C707 114.4(45) . . ?
C708 N709 C710 104.7(40) . . ?
C708 N709 C725 126.3(44) . . ?
C710 N709 C725 116.5(40) . . ?
C708 N709 K7 90.6(30) . . ?
C710 N709 K7 105.4(25) . . ?
C725 N709 K7 108.7(33) . . ?
C711 C710 N709 106.3(37) . . ?
O712 C711 C710 121.8(44) . . ?
C713 O712 C711 140.2(46) . . ?
C713 O712 K7 108.2(28) . . ?
C711 O712 K7 111.3(31) . . ?
O712 C713 C714 133.6(42) . . ?
O715 C714 C713 124.0(43) . . ?
C714 O715 C716 129.3(34) . . ?
C714 O715 K7 115.7(27) . . ?
C716 O715 K7 114.3(22) . . ?
O715 C716 C717 118.8(33) . . ?
C716 C717 N700 105.7(37) . . ?
N700 C718 C719 129.1(34) . . ?
O720 C719 C718 118.1(36) . . ?
C719 O720 C721 125.2(34) . . ?
C719 O720 K7 116.9(24) . . ?
C721 O720 K7 116.1(23) . . ?
O720 C721 C722 130.1(43) . . ?
O723 C722 C721 112.1(41) . . ?
C722 O723 C724 123.9(34) . . ?
C722 O723 K7 113.1(22) . . ?
C724 O723 K7 112.7(28) . . ?
O723 C724 C725 127.2(46) . . ?
N709 C725 C724 115.7(44) . . ?
K802 K801 O846 150.8 . . ?
K802 K801 O843 134.7 . . ?
O846 K801 O843 71.7 . . ?
K802 K801 O823 167.5 . . ?
O846 K801 O823 30.0 . . ?
O843 K801 O823 53.7 . . ?
K802 K801 O820 128.2 . . ?
O846 K801 O820 78.1 . . ?
O843 K801 O820 6.5 . . ?
O823 K801 O820 59.8 . . ?
K802 K801 O812 83.8 . . ?
O846 K801 O812 69.5 . . ?
O843 K801 O812 119.5 . . ?
O823 K801 O812 99.5 . . ?
O820 K801 O812 122.6 . . ?
K802 K801 O806 71.6 . . ?
O846 K801 O806 100.1 . . ?
O843 K801 O806 132.9 . . ?
O823 K801 O806 95.9 . . ?
O820 K801 O806 133.7 . . ?
O812 K801 O806 98.5 . . ?
K802 K801 O815 52.4 . . ?
O846 K801 O815 117.5 . . ?
O843 K801 O815 103.9 . . ?
O823 K801 O815 139.4 . . ?
O820 K801 O815 100.5 . . ?
O812 K801 O815 59.3 . . ?
O806 K801 O815 119.8 . . ?
K802 K801 O803 55.4 . . ?
O846 K801 O803 143.8 . . ?
O843 K801 O803 101.3 . . ?
O823 K801 O803 117.5 . . ?
O820 K801 O803 96.6 . . ?
O812 K801 O803 136.5 . . ?
O806 K801 O803 57.9 . . ?
O815 K801 O803 98.8 . . ?
K802 K801 N849 87.3 . . ?
O846 K801 N849 66.6 . . ?
O843 K801 N849 137.8 . . ?
O823 K801 N849 85.7 . . ?
O820 K801 N849 144.3 . . ?
O812 K801 N849 49.5 . . ?
O806 K801 N849 52.8 . . ?
O815 K801 N849 100.3 . . ?
O803 K801 N849 108.5 . . ?
K802 K801 N800 67.1 . . ?
O846 K801 N800 136.6 . . ?
O843 K801 N800 67.6 . . ?
O823 K801 N800 120.3 . . ?
O820 K801 N800 61.2 . . ?
O812 K801 N800 119.4 . . ?
O806 K801 N800 118.4 . . ?
O815 K801 N800 60.8 . . ?
O803 K801 N800 61.3 . . ?
N849 K801 N800 154.0 . . ?
K802 K801 N809 110.8 . . ?
O846 K801 N809 45.8 . . ?
O843 K801 N809 114.5 . . ?
O823 K801 N809 61.5 . . ?
O820 K801 N809 120.8 . . ?
O812 K801 N809 60.9 . . ?
O806 K801 N809 59.4 . . ?
O815 K801 N809 119.1 . . ?
O803 K801 N809 116.6 . . ?
N849 K801 N809 24.2 . . ?
N800 K801 N809 177.6 . . ?
C857 N800 C817 34.6 . . ?
C857 N800 C858 114.2 . . ?
C817 N800 C858 105.0 . . ?
C857 N800 C818 74.5 . . ?
C817 N800 C818 109.2 . . ?
C858 N800 C818 104.2 . . ?
C857 N800 C801 121.5 . . ?
C817 N800 C801 110.7 . . ?
C858 N800 C801 7.3 . . ?
C818 N800 C801 105.9 . . ?
C857 N800 C841 97.3 . . ?
C817 N800 C841 131.9 . . ?
C858 N800 C841 93.0 . . ?
C818 N800 C841 22.8 . . ?
C801 N800 C841 92.3 . . ?
C857 N800 K802 123.0 . . ?
C817 N800 K802 103.4 . . ?
C858 N800 K802 113.5 . . ?
C818 N800 K802 120.5 . . ?
C801 N800 K802 107.0 . . ?
C841 N800 K802 109.5 . . ?
C857 N800 K801 124.8 . . ?
C817 N800 K801 110.5 . . ?
C858 N800 K801 116.9 . . ?
C818 N800 K801 110.7 . . ?
C801 N800 K801 109.9 . . ?
C841 N800 K801 99.5 . . ?
K802 N800 K801 10.1 . . ?
C859 C801 C802 55.8 . . ?
C859 C801 N840 124.6 . . ?
C802 C801 N840 121.1 . . ?
C859 C801 N800 123.9 . . ?
C802 C801 N800 110.4 . . ?
N840 C801 N800 11.5 . . ?
O860 C802 C859 66.9 . . ?
O860 C802 O803 4.7 . . ?
C859 C802 O803 71.5 . . ?
O860 C802 C801 107.1 . . ?
C859 C802 C801 54.4 . . ?
O803 C802 C801 110.0 . . ?
O860 C802 C858 112.9 . . ?
C859 C802 C858 60.3 . . ?
O803 C802 C858 115.7 . . ?
C801 C802 C858 6.3 . . ?
O860 C802 K802 50.6 . . ?
C859 C802 K802 86.7 . . ?
O803 C802 K802 48.4 . . ?
C801 C802 K802 84.9 . . ?
C858 C802 K802 87.3 . . ?
C804 O803 C861 46.6 . . ?
C804 O803 C802 109.5 . . ?
C861 O803 C802 121.5 . . ?
C804 O803 C859 136.9 . . ?
C861 O803 C859 106.0 . . ?
C802 O803 C859 50.4 . . ?
C804 O803 K802 112.3 . . ?
C861 O803 K802 130.5 . . ?
C802 O803 K802 107.5 . . ?
C859 O803 K802 110.5 . . ?
C804 O803 K801 116.3 . . ?
C861 O803 K801 126.1 . . ?
C802 O803 K801 112.4 . . ?
C859 O803 K801 106.8 . . ?
K802 O803 K801 9.5 . . ?
C862 C804 C861 87.1 . . ?
C862 C804 O803 124.9 . . ?
C861 C804 O803 68.1 . . ?
C862 C804 O860 131.3 . . ?
C861 C804 O860 67.8 . . ?
O803 C804 O860 7.0 . . ?
C862 C804 C805 18.2 . . ?
C861 C804 C805 72.7 . . ?
O803 C804 C805 108.1 . . ?
O860 C804 C805 114.0 . . ?
C862 C804 K802 93.5 . . ?
C861 C804 K802 97.5 . . ?
O803 C804 K802 46.3 . . ?
O860 C804 K802 52.4 . . ?
C805 C804 K802 84.5 . . ?
C862 C805 O863 104.3 . . ?
C862 C805 O806 104.5 . . ?
O863 C805 O806 1.12(11) . . ?
C862 C805 C804 28.9 . . ?
O863 C805 C804 103.2 . . ?
O806 C805 C804 103.9 . . ?
C862 C805 C861 63.1 . . ?
O863 C805 C861 120.6 . . ?
O806 C805 C861 121.7 . . ?
C804 C805 C861 38.4 . . ?
C864 O806 C807 53.2 . . ?
C864 O806 C805 102.3 . . ?
C807 O806 C805 110.4 . . ?
C864 O806 C862 100.8 . . ?
C807 O806 C862 127.4 . . ?
C805 O806 C862 22.2 . . ?
C864 O806 K802 133.2 . . ?
C807 O806 K802 125.6 . . ?
C805 O806 K802 116.6 . . ?
C862 O806 K802 105.7 . . ?
C864 O806 K801 135.8 . . ?
C807 O806 K801 117.0 . . ?
C805 O806 K801 119.4 . . ?
C862 O806 K801 112.2 . . ?
K802 O806 K801 10.7 . . ?
C865 C807 C864 76.0 . . ?
C865 C807 C808 21.2 . . ?
C864 C807 C808 97.2 . . ?
C865 C807 O806 100.4 . . ?
C864 C807 O806 58.0 . . ?
C808 C807 O806 111.0 . . ?
C865 C807 O863 111.6 . . ?
C864 C807 O863 59.4 . . ?
C808 C807 O863 123.1 . . ?
O806 C807 O863 12.1 . . ?
C865 C808 N849 87.6 . . ?
C865 C808 N809 130.8 . . ?
N849 C808 N809 53.2 . . ?
C865 C808 C807 51.0 . . ?
N849 C808 C807 116.5 . . ?
N809 C808 C807 116.7 . . ?
C865 C808 C864 13.6 . . ?
N849 C808 C864 93.5 . . ?
N809 C808 C864 127.6 . . ?
C807 C808 C864 37.7 . . ?
C848 N809 N849 84.9 . . ?
C848 N809 C847 73.7 . . ?
N849 N809 C847 148.3 . . ?
C848 N809 C808 116.3 . . ?
N849 N809 C808 63.2 . . ?
C847 N809 C808 147.7 . . ?
C848 N809 C810 8.1 . . ?
N849 N809 C810 76.8 . . ?
C847 N809 C810 81.2 . . ?
C808 N809 C810 111.5 . . ?
C848 N809 C825 99.5 . . ?
N849 N809 C825 168.4 . . ?
C847 N809 C825 42.7 . . ?
C808 N809 C825 105.3 . . ?
C810 N809 C825 107.3 . . ?
C848 N809 C865 120.8 . . ?
N849 N809 C865 54.2 . . ?
C847 N809 C865 157.5 . . ?
C808 N809 C865 13.3 . . ?
C810 N809 C865 114.5 . . ?
C825 N809 C865 115.0 . . ?
C848 N809 K801 112.1 . . ?
N849 N809 K801 76.6 . . ?
C847 N809 K801 89.9 . . ?
C808 N809 K801 111.6 . . ?
C810 N809 K801 109.9 . . ?
C825 N809 K801 111.1 . . ?
C865 N809 K801 98.8 . . ?
C848 N809 K802 112.4 . . ?
N849 N809 K802 68.0 . . ?
C847 N809 K802 98.6 . . ?
C808 N809 K802 104.5 . . ?
C810 N809 K802 108.9 . . ?
C825 N809 K802 119.2 . . ?
C865 N809 K802 91.5 . . ?
K801 N809 K802 8.9 . . ?
N809 C810 C811 114.0 . . ?
N809 C810 N849 45.9 . . ?
C811 C810 N849 71.7 . . ?
N809 C810 C847 47.2 . . ?
C811 C810 C847 136.7 . . ?
N849 C810 C847 90.7 . . ?
C851 C811 O812 70.4 . . ?
C851 C811 C850 63.7 . . ?
O812 C811 C850 108.1 . . ?
C851 C811 C810 156.9 . . ?
O812 C811 C810 108.0 . . ?
C850 C811 C810 96.4 . . ?
C851 C811 C848 148.7 . . ?
O812 C811 C848 101.8 . . ?
C850 C811 C848 92.0 . . ?
C810 C811 C848 9.3 . . ?
C851 C811 N849 99.7 . . ?
O812 C811 N849 92.0 . . ?
C850 C811 N849 49.0 . . ?
C810 C811 N849 57.2 . . ?
C848 C811 N849 49.4 . . ?
C811 O812 C813 106.8 . . ?
C811 O812 O852 103.2 . . ?
C813 O812 O852 47.5 . . ?
C811 O812 C851 52.5 . . ?
C813 O812 C851 61.3 . . ?
O852 O812 C851 53.7 . . ?
C811 O812 K802 120.6 . . ?
C813 O812 K802 111.1 . . ?
O852 O812 K802 73.9 . . ?
C851 O812 K802 113.7 . . ?
C811 O812 K801 119.1 . . ?
C813 O812 K801 120.2 . . ?
O852 O812 K801 84.7 . . ?
C851 O812 K801 122.3 . . ?
K802 O812 K801 10.8 . . ?
C853 C813 O852 71.2 . . ?
C853 C813 O812 128.2 . . ?
O852 C813 O812 70.7 . . ?
C853 C813 C814 45.6 . . ?
O852 C813 C814 94.2 . . ?
O812 C813 C814 104.8 . . ?
C853 C813 C851 121.7 . . ?
O852 C813 C851 60.2 . . ?
O812 C813 C851 63.1 . . ?
C814 C813 C851 153.7 . . ?
C853 C814 O815 93.7 . . ?
C853 C814 C854 59.6 . . ?
O815 C814 C854 54.7 . . ?
C853 C814 C813 43.2 . . ?
O815 C814 C813 112.9 . . ?
C854 C814 C813 101.6 . . ?
C853 C814 O855 92.9 . . ?
O815 C814 O855 14.2 . . ?
C854 C814 O855 44.3 . . ?
C813 C814 O855 120.9 . . ?
C853 C814 K802 87.2 . . ?
O815 C814 K802 39.9 . . ?
C854 C814 K802 83.6 . . ?
C813 C814 K802 81.4 . . ?
O855 C814 K802 53.9 . . ?
O855 O815 C854 77.4 . . ?
O855 O815 C814 133.7 . . ?
C854 O815 C814 65.1 . . ?
O855 O815 C816 44.7 . . ?
C854 O815 C816 97.5 . . ?
C814 O815 C816 113.0 . . ?
O855 O815 C853 121.9 . . ?
C854 O815 C853 45.4 . . ?
C814 O815 C853 37.3 . . ?
C816 O815 C853 135.3 . . ?
O855 O815 K802 105.5 . . ?
C854 O815 K802 135.0 . . ?
C814 O815 K802 120.0 . . ?
C816 O815 K802 116.2 . . ?
C853 O815 K802 108.4 . . ?
O855 O815 K801 111.5 . . ?
C854 O815 K801 141.9 . . ?
C814 O815 K801 114.8 . . ?
C816 O815 K801 114.9 . . ?
C853 O815 K801 109.4 . . ?
K802 O815 K801 9.3 . . ?
O855 C816 C856 79.2 . . ?
O855 C816 O815 24.8 . . ?
C856 C816 O815 103.3 . . ?
O855 C816 C817 94.4 . . ?
C856 C816 C817 34.1 . . ?
O815 C816 C817 111.8 . . ?
O855 C816 C857 119.1 . . ?
C856 C816 C857 62.6 . . ?
O815 C816 C857 127.5 . . ?
C817 C816 C857 30.8 . . ?
O855 C816 K802 46.1 . . ?
C856 C816 K802 88.6 . . ?
O815 C816 K802 42.2 . . ?
C817 C816 K802 77.5 . . ?
C857 C816 K802 85.5 . . ?
C856 C817 C857 134.5 . . ?
C856 C817 C816 51.6 . . ?
C857 C817 C816 91.3 . . ?
C856 C817 N800 146.6 . . ?
C857 C817 N800 66.9 . . ?
C816 C817 N800 114.8 . . ?
C856 C817 N840 154.6 . . ?
C857 C817 N840 59.9 . . ?
C816 C817 N840 117.5 . . ?
N800 C817 N840 8.2 . . ?
C856 C817 O855 44.7 . . ?
C857 C817 O855 119.4 . . ?
C816 C817 O855 34.9 . . ?
N800 C817 O855 105.0 . . ?
N840 C817 O855 111.8 . . ?
C856 C817 K802 95.3 . . ?
C857 C817 K802 102.4 . . ?
C816 C817 K802 78.4 . . ?
N800 C817 K802 51.5 . . ?
N840 C817 K802 59.3 . . ?
O855 C817 K802 55.0 . . ?
C841 C818 N840 93.2 . . ?
C841 C818 C819 24.7 . . ?
N840 C818 C819 107.8 . . ?
C841 C818 N800 98.7 . . ?
N840 C818 N800 7.5 . . ?
C819 C818 N800 111.1 . . ?
C841 C818 C842 61.9 . . ?
N840 C818 C842 112.3 . . ?
C819 C818 C842 38.2 . . ?
N800 C818 C842 110.5 . . ?
C841 C818 C857 147.8 . . ?
N840 C818 C857 54.7 . . ?
C819 C818 C857 156.1 . . ?
N800 C818 C857 49.5 . . ?
C842 C818 C857 127.7 . . ?
C841 C819 C842 100.0 . . ?
C841 C819 O820 121.8 . . ?
C842 C819 O820 46.5 . . ?
C841 C819 C818 18.8 . . ?
C842 C819 C818 82.3 . . ?
O820 C819 C818 112.4 . . ?
C841 C819 O843 117.1 . . ?
C842 C819 O843 49.2 . . ?
O820 C819 O843 6.2 . . ?
C818 C819 O843 109.2 . . ?
C842 O820 C819 49.4 . . ?
C842 O820 C821 126.4 . . ?
C819 O820 C821 113.8 . . ?
C842 O820 C844 116.7 . . ?
C819 O820 C844 152.7 . . ?
C821 O820 C844 51.2 . . ?
C842 O820 K801 116.0 . . ?
C819 O820 K801 117.9 . . ?
C821 O820 K801 115.5 . . ?
C844 O820 K801 89.1 . . ?
C842 O820 K802 110.1 . . ?
C819 O820 K802 110.6 . . ?
C821 O820 K802 122.3 . . ?
C844 O820 K802 96.1 . . ?
K801 O820 K802 7.6 . . ?
C844 C821 O820 74.6 . . ?
C844 C821 O843 62.5 . . ?
O820 C821 O843 18.6 . . ?
C844 C821 C822 41.0 . . ?
O820 C821 C822 109.9 . . ?
O843 C821 C822 93.0 . . ?
C845 C822 C844 96.7 . . ?
C845 C822 O823 25.6 . . ?
C844 C822 O823 102.6 . . ?
C845 C822 C821 121.3 . . ?
C844 C822 C821 56.3 . . ?
O823 C822 C821 103.6 . . ?
C845 O823 C822 37.8 . . ?
C845 O823 O846 75.5 . . ?
C822 O823 O846 110.7 . . ?
C845 O823 C824 78.1 . . ?
C822 O823 C824 103.7 . . ?
O846 O823 C824 68.1 . . ?
C845 O823 C844 43.3 . . ?
C822 O823 C844 32.9 . . ?
O846 O823 C844 90.8 . . ?
C824 O823 C844 121.4 . . ?
C845 O823 K801 107.8 . . ?
C822 O823 K801 117.6 . . ?
O846 O823 K801 55.4 . . ?
C824 O823 K801 118.1 . . ?
C844 O823 K801 84.8 . . ?
C845 O823 K802 109.6 . . ?
C822 O823 K802 119.4 . . ?
O846 O823 K802 56.0 . . ?
C824 O823 K802 117.6 . . ?
C844 O823 K802 86.7 . . ?
K801 O823 K802 2.0 . . ?
C847 C824 O823 98.8 . . ?
C847 C824 C845 107.7 . . ?
O823 C824 C845 25.3 . . ?
C847 C824 C825 42.1 . . ?
O823 C824 C825 106.0 . . ?
C845 C824 C825 128.5 . . ?
C847 C824 O846 56.0 . . ?
O823 C824 O846 52.7 . . ?
C845 C824 O846 52.2 . . ?
C825 C824 O846 89.3 . . ?
C847 C825 N809 61.0 . . ?
C847 C825 C824 54.2 . . ?
N809 C825 C824 111.6 . . ?
C847 C825 C848 46.3 . . ?
N809 C825 C848 32.3 . . ?
C824 C825 C848 99.6 . . ?
K801 K802 O815 118.3 . . ?
K801 K802 O803 115.2 . . ?
O815 K802 O803 114.1 . . ?
K801 K802 O806 97.7 . . ?
O815 K802 O806 137.5 . . ?
O803 K802 O806 62.5 . . ?
K801 K802 O860 115.3 . . ?
O815 K802 O860 111.5 . . ?
O803 K802 O860 3.9 . . ?
O806 K802 O860 66.4 . . ?
K801 K802 O846 23.9 . . ?
O815 K802 O846 111.6 . . ?
O803 K802 O846 132.2 . . ?
O806 K802 O846 92.1 . . ?
O860 K802 O846 133.6 . . ?
K801 K802 N800 102.9 . . ?
O815 K802 N800 66.5 . . ?
O803 K802 N800 66.7 . . ?
O806 K802 N800 129.2 . . ?
O860 K802 N800 62.8 . . ?
O846 K802 N800 122.9 . . ?
K801 K802 O812 85.4 . . ?
O815 K802 O812 62.8 . . ?
O803 K802 O812 154.5 . . ?
O806 K802 O812 101.6 . . ?
O860 K802 O812 156.6 . . ?
O846 K802 O812 63.7 . . ?
N800 K802 O812 125.8 . . ?
K801 K802 O852 118.1 . . ?
O815 K802 O852 47.8 . . ?
O803 K802 O852 124.8 . . ?
O806 K802 O852 96.7 . . ?
O860 K802 O852 125.6 . . ?
O846 K802 O852 96.1 . . ?
N800 K802 O852 112.7 . . ?
O812 K802 O852 32.8 . . ?
K801 K802 O855 126.0 . . ?
O815 K802 O855 12.5 . . ?
O803 K802 O855 101.8 . . ?
O806 K802 O855 134.9 . . ?
O860 K802 O855 99.1 . . ?
O846 K802 O855 122.9 . . ?
N800 K802 O855 56.9 . . ?
O812 K802 O855 74.8 . . ?
O852 K802 O855 55.8 . . ?
K801 K802 O843 37.7 . . ?
O815 K802 O843 101.3 . . ?
O803 K802 O843 98.2 . . ?
O806 K802 O843 121.2 . . ?
O860 K802 O843 96.1 . . ?
O846 K802 O843 59.4 . . ?
N800 K802 O843 65.1 . . ?
O812 K802 O843 107.2 . . ?
O852 K802 O843 133.2 . . ?
O855 K802 O843 102.0 . . ?
K801 K802 O863 99.7 . . ?
O815 K802 O863 138.7 . . ?
O803 K802 O863 55.8 . . ?
O806 K802 O863 6.7 . . ?
O860 K802 O863 59.7 . . ?
O846 K802 O863 96.4 . . ?
N800 K802 O863 122.5 . . ?
O812 K802 O863 108.1 . . ?
O852 K802 O863 101.3 . . ?
O855 K802 O863 134.1 . . ?
O843 K802 O863 119.3 . . ?
C818 N840 C858 122.6 . . ?
C818 N840 C857 80.1 . . ?
C858 N840 C857 113.6 . . ?
C818 N840 C801 124.5 . . ?
C858 N840 C801 7.6 . . ?
C857 N840 C801 120.7 . . ?
C818 N840 C841 27.8 . . ?
C858 N840 C841 108.6 . . ?
C857 N840 C841 107.8 . . ?
C801 N840 C841 107.1 . . ?
C818 N840 C817 110.6 . . ?
C858 N840 C817 97.9 . . ?
C857 N840 C817 30.6 . . ?
C801 N840 C817 103.0 . . ?
C841 N840 C817 138.3 . . ?
C818 N840 K802 121.1 . . ?
C858 N840 K802 106.4 . . ?
C857 N840 K802 109.8 . . ?
C801 N840 K802 100.4 . . ?
C841 N840 K802 110.7 . . ?
C817 N840 K802 91.1 . . ?
C818 N840 K801 112.1 . . ?
C858 N840 K801 111.5 . . ?
C857 N840 K801 113.4 . . ?
C801 N840 K801 104.9 . . ?
C841 N840 K801 101.0 . . ?
C817 N840 K801 98.3 . . ?
K802 N840 K801 9.7 . . ?
C818 C841 C819 136.5 . . ?
C818 C841 N840 59.1 . . ?
C819 C841 N840 137.2 . . ?
C818 C841 C842 94.1 . . ?
C819 C841 C842 44.1 . . ?
N840 C841 C842 112.4 . . ?
C818 C841 N800 58.4 . . ?
C819 C841 N800 134.1 . . ?
N840 C841 N800 4.4 . . ?
C842 C841 N800 108.0 . . ?
O820 C842 C819 84.1 . . ?
O820 C842 O843 13.2 . . ?
C819 C842 O843 95.1 . . ?
O820 C842 C841 104.5 . . ?
C819 C842 C841 36.0 . . ?
O843 C842 C841 109.9 . . ?
O820 C842 C818 120.9 . . ?
C819 C842 C818 59.5 . . ?
O843 C842 C818 121.5 . . ?
C841 C842 C818 24.0 . . ?
O820 C842 K801 48.2 . . ?
C819 C842 K801 97.5 . . ?
O843 C842 K801 38.8 . . ?
C841 C842 K801 89.3 . . ?
C818 C842 K801 89.4 . . ?
C842 O843 C821 101.4 . . ?
C842 O843 C844 110.1 . . ?
C821 O843 C844 56.2 . . ?
C842 O843 C819 35.8 . . ?
C821 O843 C819 91.9 . . ?
C844 O843 C819 132.0 . . ?
C842 O843 K801 120.5 . . ?
C821 O843 K801 137.6 . . ?
C844 O843 K801 109.7 . . ?
C819 O843 K801 117.4 . . ?
C842 O843 K802 113.6 . . ?
C821 O843 K802 143.5 . . ?
C844 O843 K802 116.5 . . ?
C819 O843 K802 110.1 . . ?
K801 O843 K802 7.6 . . ?
C822 C844 C821 82.7 . . ?
C822 C844 O843 122.6 . . ?
C821 C844 O843 61.3 . . ?
C822 C844 C845 38.6 . . ?
C821 C844 C845 103.9 . . ?
O843 C844 C845 106.3 . . ?
C822 C844 O820 127.9 . . ?
C821 C844 O820 54.2 . . ?
O843 C844 O820 14.6 . . ?
C845 C844 O820 119.4 . . ?
C822 C844 O823 44.5 . . ?
C821 C844 O823 90.4 . . ?
O843 C844 O823 89.9 . . ?
C845 C844 O823 17.7 . . ?
O820 C844 O823 102.3 . . ?
C822 C844 K801 103.6 . . ?
C821 C844 K801 96.1 . . ?
O843 C844 K801 45.6 . . ?
C845 C844 K801 69.7 . . ?
O820 C844 K801 60.0 . . ?
O823 C844 K801 59.2 . . ?
O823 C845 C822 116.6 . . ?
O823 C845 O846 77.0 . . ?
C822 C845 O846 155.4 . . ?
O823 C845 C844 119.0 . . ?
C822 C845 C844 44.7 . . ?
O846 C845 C844 111.2 . . ?
O823 C845 C824 76.6 . . ?
C822 C845 C824 133.0 . . ?
O846 C845 C824 68.1 . . ?
C844 C845 C824 164.2 . . ?
O823 C845 K801 60.3 . . ?
C822 C845 K801 121.1 . . ?
O846 C845 K801 45.4 . . ?
C844 C845 K801 82.9 . . ?
C824 C845 K801 104.8 . . ?
C845 O846 O823 27.5 . . ?
C845 O846 C847 108.2 . . ?
O823 O846 C847 98.5 . . ?
C845 O846 C824 59.7 . . ?
O823 O846 C824 59.2 . . ?
C847 O846 C824 49.0 . . ?
C845 O846 K801 109.2 . . ?
O823 O846 K801 94.6 . . ?
C847 O846 K801 121.3 . . ?
C824 O846 K801 143.6 . . ?
C845 O846 K802 114.5 . . ?
O823 O846 K802 99.4 . . ?
C847 O846 K802 117.9 . . ?
C824 O846 K802 145.4 . . ?
K801 O846 K802 5.3 . . ?
C825 C847 C824 83.8 . . ?
C825 C847 N809 76.2 . . ?
C824 C847 N809 149.5 . . ?
C825 C847 O846 131.9 . . ?
C824 C847 O846 75.0 . . ?
N809 C847 O846 101.7 . . ?
C825 C847 C848 102.6 . . ?
C824 C847 C848 165.6 . . ?
N809 C847 C848 44.6 . . ?
O846 C847 C848 108.5 . . ?
C825 C847 C810 108.5 . . ?
C824 C847 C810 158.8 . . ?
N809 C847 C810 51.6 . . ?
O846 C847 C810 106.3 . . ?
C848 C847 C810 7.4 . . ?
C825 C847 K801 111.8 . . ?
C824 C847 K801 102.3 . . ?
N809 C847 K801 65.4 . . ?
O846 C847 K801 37.2 . . ?
C848 C847 K801 87.4 . . ?
C810 C847 K801 89.3 . . ?
N809 C848 C847 61.7 . . ?
N809 C848 N849 51.8 . . ?
C847 C848 N849 110.0 . . ?
N809 C848 C811 115.6 . . ?
C847 C848 C811 140.9 . . ?
N849 C848 C811 66.6 . . ?
N809 C848 C825 48.2 . . ?
C847 C848 C825 31.0 . . ?
N849 C848 C825 99.4 . . ?
C811 C848 C825 162.0 . . ?
N809 C848 K801 51.3 . . ?
C847 C848 K801 67.8 . . ?
N849 C848 K801 55.8 . . ?
C811 C848 K801 81.1 . . ?
C825 C848 K801 81.5 . . ?
N809 N849 C808 63.6 . . ?
N809 N849 C850 150.3 . . ?
C808 N849 C850 119.6 . . ?
N809 N849 C865 82.5 . . ?
C808 N849 C865 21.8 . . ?
C850 N849 C865 108.9 . . ?
N809 N849 C848 43.3 . . ?
C808 N849 C848 90.6 . . ?
C850 N849 C848 108.1 . . ?
C865 N849 C848 112.3 . . ?
N809 N849 C810 57.3 . . ?
C808 N849 C810 99.5 . . ?
C850 N849 C810 94.3 . . ?
C865 N849 C810 120.6 . . ?
C848 N849 C810 13.9 . . ?
N809 N849 C811 105.0 . . ?
C808 N849 C811 142.4 . . ?
C850 N849 C811 52.8 . . ?
C865 N849 C811 152.4 . . ?
C848 N849 C811 63.9 . . ?
C810 N849 C811 51.1 . . ?
N809 N849 K801 79.1 . . ?
C808 N849 K801 113.2 . . ?
C850 N849 K801 119.7 . . ?
C865 N849 K801 109.4 . . ?
C848 N849 K801 98.0 . . ?
C810 N849 K801 103.9 . . ?
C811 N849 K801 98.2 . . ?
N809 N849 K802 89.1 . . ?
C808 N849 K802 116.5 . . ?
C850 N849 K802 111.5 . . ?
C865 N849 K802 108.7 . . ?
C848 N849 K802 107.2 . . ?
C810 N849 K802 111.9 . . ?
C811 N849 K802 98.0 . . ?
K801 N849 K802 10.3 . . ?
N849 C850 C851 113.3 . . ?
N849 C850 C811 78.2 . . ?
C851 C850 C811 51.8 . . ?
C811 C851 O852 115.9 . . ?
C811 C851 C850 64.5 . . ?
O852 C851 C850 109.3 . . ?
C811 C851 C813 105.8 . . ?
O852 C851 C813 48.3 . . ?
C850 C851 C813 151.2 . . ?
C811 C851 O812 57.1 . . ?
O852 C851 O812 62.7 . . ?
C850 C851 O812 100.2 . . ?
C813 C851 O812 55.6 . . ?
C813 O852 C853 48.5 . . ?
C813 O852 C851 71.5 . . ?
C853 O852 C851 112.5 . . ?
C813 O852 O812 61.8 . . ?
C853 O852 O812 102.9 . . ?
C851 O852 O812 63.6 . . ?
C813 O852 K802 121.3 . . ?
C853 O852 K802 116.3 . . ?
C851 O852 K802 120.1 . . ?
O812 O852 K802 73.4 . . ?
C813 O852 K801 114.4 . . ?
C853 O852 K801 116.7 . . ?
C851 O852 K801 114.0 . . ?
O812 O852 K801 64.7 . . ?
K802 O852 K801 8.7 . . ?
C813 C853 C814 91.2 . . ?
C813 C853 C854 158.2 . . ?
C814 C853 C854 73.1 . . ?
C813 C853 O852 60.2 . . ?
C814 C853 O852 113.2 . . ?
C854 C853 O852 111.7 . . ?
C813 C853 O815 113.0 . . ?
C814 C853 O815 49.0 . . ?
C854 C853 O815 45.3 . . ?
O852 C853 O815 86.2 . . ?
O815 C854 C853 89.3 . . ?
O815 C854 O855 28.1 . . ?
C853 C854 O855 116.8 . . ?
O815 C854 C814 60.2 . . ?
C853 C854 C814 47.3 . . ?
O855 C854 C814 85.6 . . ?
O815 O855 C816 110.5 . . ?
O815 O855 C854 74.5 . . ?
C816 O855 C854 118.0 . . ?
O815 O855 C856 159.5 . . ?
C816 O855 C856 52.5 . . ?
C854 O855 C856 121.9 . . ?
O815 O855 C817 138.2 . . ?
C816 O855 C817 50.7 . . ?
C854 O855 C817 145.8 . . ?
C856 O855 C817 23.9 . . ?
O815 O855 C814 32.1 . . ?
C816 O855 C814 101.5 . . ?
C854 O855 C814 50.1 . . ?
C856 O855 C814 148.8 . . ?
C817 O855 C814 150.3 . . ?
O815 O855 K802 61.9 . . ?
C816 O855 K802 118.1 . . ?
C854 O855 K802 117.4 . . ?
C856 O855 K802 113.0 . . ?
C817 O855 K802 92.5 . . ?
C814 O855 K802 93.6 . . ?
O815 O855 K801 57.8 . . ?
C816 O855 K801 112.4 . . ?
C854 O855 K801 119.5 . . ?
C856 O855 K801 114.5 . . ?
C817 O855 K801 92.4 . . ?
C814 O855 K801 89.9 . . ?
K802 O855 K801 7.8 . . ?
C817 C856 C816 94.3 . . ?
C817 C856 O855 111.4 . . ?
C816 C856 O855 48.3 . . ?
C817 C856 C857 23.6 . . ?
C816 C856 C857 77.0 . . ?
O855 C856 C857 109.2 . . ?
C817 C857 N800 78.5 . . ?
C817 C857 N840 89.4 . . ?
N800 C857 N840 11.9 . . ?
C817 C857 C856 21.9 . . ?
N800 C857 C856 97.3 . . ?
N840 C857 C856 108.9 . . ?
C817 C857 C816 57.9 . . ?
N800 C857 C816 105.4 . . ?
N840 C857 C816 115.8 . . ?
C856 C857 C816 40.5 . . ?
C817 C857 C818 134.5 . . ?
N800 C857 C818 56.0 . . ?
N840 C857 C818 45.3 . . ?
C856 C857 C818 151.2 . . ?
C816 C857 C818 129.8 . . ?
N840 C858 C859 114.5 . . ?
N840 C858 N800 11.8 . . ?
C859 C858 N800 114.0 . . ?
N840 C858 C802 116.8 . . ?
C859 C858 C802 50.3 . . ?
N800 C858 C802 106.8 . . ?
C801 C859 C802 69.8 . . ?
C801 C859 O860 109.8 . . ?
C802 C859 O860 55.0 . . ?
C801 C859 C858 2.5 . . ?
C802 C859 C858 69.4 . . ?
O860 C859 C858 111.0 . . ?
C801 C859 O803 111.3 . . ?
C802 C859 O803 58.2 . . ?
O860 C859 O803 3.3 . . ?
C858 C859 O803 112.6 . . ?
C801 C859 K802 80.3 . . ?
C802 C859 K802 71.8 . . ?
O860 C859 K802 45.7 . . ?
C858 C859 K802 82.6 . . ?
O803 C859 K802 44.4 . . ?
C802 O860 C859 58.1 . . ?
C802 O860 C861 129.2 . . ?
C859 O860 C861 112.4 . . ?
C802 O860 C804 112.8 . . ?
C859 O860 C804 144.6 . . ?
C861 O860 C804 43.1 . . ?
C802 O860 K802 108.7 . . ?
C859 O860 K802 112.7 . . ?
C861 O860 K802 119.2 . . ?
C804 O860 K802 102.7 . . ?
C802 O860 K801 113.9 . . ?
C859 O860 K801 108.3 . . ?
C861 O860 K801 116.0 . . ?
C804 O860 K801 106.3 . . ?
K802 O860 K801 9.1 . . ?
C804 C861 O803 65.2 . . ?
C804 C861 O860 69.1 . . ?
O803 C861 O860 8.0 . . ?
C804 C861 C862 46.2 . . ?
O803 C861 C862 97.4 . . ?
O860 C861 C862 104.4 . . ?
C804 C861 C805 69.0 . . ?
O803 C861 C805 104.6 . . ?
O860 C861 C805 112.5 . . ?
C862 C861 C805 24.6 . . ?
C805 C862 C804 132.9 . . ?
C805 C862 O863 47.8 . . ?
C804 C862 O863 118.1 . . ?
C805 C862 C861 92.3 . . ?
C804 C862 C861 46.7 . . ?
O863 C862 C861 111.6 . . ?
C805 C862 O806 53.3 . . ?
C804 C862 O806 115.7 . . ?
O863 C862 O806 5.5 . . ?
C861 C862 O806 114.0 . . ?
C805 O863 C862 27.9 . . ?
C805 O863 C864 115.3 . . ?
C862 O863 C864 111.8 . . ?
C805 O863 C807 121.7 . . ?
C862 O863 C807 141.3 . . ?
C864 O863 C807 47.1 . . ?
C805 O863 K802 124.4 . . ?
C862 O863 K802 109.4 . . ?
C864 O863 K802 115.1 . . ?
C807 O863 K802 109.2 . . ?
C805 O863 K801 126.8 . . ?
C862 O863 K801 116.1 . . ?
C864 O863 K801 116.3 . . ?
C807 O863 K801 102.5 . . ?
K802 O863 K801 10.0 . . ?
C807 C864 O806 68.8 . . ?
C807 C864 O863 73.5 . . ?
O806 C864 O863 14.1 . . ?
C807 C864 C865 49.9 . . ?
O806 C864 C865 91.9 . . ?
O863 C864 C865 104.4 . . ?
C807 C864 C808 45.1 . . ?
O806 C864 C808 88.5 . . ?
O863 C864 C808 100.5 . . ?
C865 C864 C808 4.9 . . ?
C808 C865 C807 107.8 . . ?
C808 C865 N849 70.6 . . ?
C807 C865 N849 130.5 . . ?
C808 C865 C864 161.48(8) . . ?
C807 C865 C864 54.1 . . ?
N849 C865 C864 116.4 . . ?
C808 C865 N809 35.9 . . ?
C807 C865 N809 106.5 . . ?
N849 C865 N809 43.4 . . ?
C864 C865 N809 137.9 . . ?
N900 C901 C902 122.8(33) . . ?
N903 C902 C901 102.2(31) . . ?
N910 C911 C912 85.1(30) . . ?
N913 C912 C911 93.1(31) . . ?
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
Sn11 Sn13 2.919(2) . ?
Sn11 Sn15 2.954(2) . ?
Sn11 Sn14 2.958(2) . ?
Sn11 Sn12 2.959(2) . ?
Sn12 Sn17 2.976(2) . ?
Sn12 Sn16 2.978(2) . ?
Sn12 Sn15 3.170(2) . ?
Sn12 Sn13 3.187(3) . ?
Sn13 Sn17 2.950(2) . ?
Sn13 Sn18 2.961(2) . ?
Sn13 Sn14 3.283(2) . ?
Sn14 Sn19 2.939(2) . ?
Sn14 Sn18 2.946(2) . ?
Sn14 Sn15 3.137(2) . ?
Sn15 Sn19 2.995(2) . ?
Sn15 Sn16 2.998(2) . ?
Sn16 Mo1 3.028(2) . ?
Sn16 Sn19 3.029(2) . ?
Sn16 Sn17 3.064(2) . ?
Sn17 Mo1 2.976(2) . ?
Sn17 Sn18 3.096(2) . ?
Sn18 Mo1 2.984(2) . ?
Sn18 Sn19 3.053(2) . ?
Sn19 Mo1 3.004(2) . ?
Mo1 C13 1.88(2) . ?
Mo1 C12 1.87(2) . ?
Mo1 C11 1.89(2) . ?
C11 O11 1.16(2) . ?
C12 O12 1.21(2) . ?
C13 O13 1.21(2) . ?
Sn21 Sn25 2.947(2) . ?
Sn21 Sn23 2.950(2) . ?
Sn21 Sn24 2.961(3) . ?
Sn21 Sn22 2.967(3) . ?
Sn22 Sn26 2.926(2) . ?
Sn22 Sn27 2.946(2) . ?
Sn22 Sn25 3.155(3) . ?
Sn22 Sn23 3.216(3) . ?
Sn23 Sn27 2.939(2) . ?
Sn23 Sn28 2.959(2) . ?
Sn23 Sn24 3.146(3) . ?
Sn24 Sn29 2.968(2) . ?
Sn24 Sn28 2.984(2) . ?
Sn24 Sn25 3.189(2) . ?
Sn25 Sn29 2.980(2) . ?
Sn25 Sn26 2.984(2) . ?
Sn26 Mo2 2.946(2) . ?
Sn26 Sn29 3.073(2) . ?
Sn26 Sn27 3.082(2) . ?
Sn27 Mo2 2.993(2) . ?
Sn27 Sn28 3.102(2) . ?
Sn28 Mo2 2.999(2) . ?
Sn28 Sn29 3.082(2) . ?
Sn29 Mo2 3.004(3) . ?
Mo2 C21 1.77(2) . ?
Mo2 C23 1.84(2) . ?
Mo2 C22 1.86(3) . ?
C21 O21 1.27(2) . ?
C22 O22 1.20(3) . ?
C23 O23 1.27(3) . ?
K1 O123 2.780(12) . ?
K1 O120 2.787(14) . ?
K1 O112 2.789(12) . ?
K1 O115 2.808(12) . ?
K1 O106 2.839(12) . ?
K1 O103 2.877(10) . ?
K1 N109 2.963(14) . ?
K1 N100 3.009(14) . ?
N100 C118 1.46(3) . ?
N100 C101 1.50(2) . ?
N100 C117 1.48(2) . ?
C101 C102 1.42(3) . ?
C102 O103 1.41(2) . ?
O103 C104 1.39(2) . ?
C104 C105 1.45(2) . ?
C105 O106 1.46(2) . ?
O106 C107 1.39(2) . ?
C107 C108 1.51(2) . ?
C108 N109 1.45(2) . ?
N109 C125 1.45(2) . ?
N109 C110 1.52(2) . ?
C110 C111 1.51(3) . ?
C111 O112 1.40(2) . ?
O112 C113 1.37(2) . ?
C113 C114 1.50(3) . ?
C114 O115 1.43(2) . ?
O115 C116 1.45(2) . ?
C116 C117 1.42(2) . ?
C118 C119 1.47(3) . ?
C119 O120 1.47(2) . ?
O120 C121 1.47(2) . ?
C121 C122 1.44(3) . ?
C122 O123 1.40(2) . ?
O123 C124 1.44(2) . ?
C124 C125 1.48(3) . ?
K2 O223 2.790(13) . ?
K2 O220 2.784(12) . ?
K2 O212 2.792(13) . ?
K2 O206 2.846(12) . ?
K2 O215 2.858(12) . ?
K2 O203 2.875(14) . ?
K2 N200 2.947(14) . ?
K2 N209 2.99(2) . ?
N200 C217 1.51(2) . ?
N200 C218 1.49(2) . ?
N200 C201 1.52(2) . ?
C201 C202 1.48(3) . ?
C202 O203 1.44(2) . ?
O203 C204 1.42(2) . ?
C204 C205 1.48(3) . ?
C205 O206 1.45(3) . ?
O206 C207 1.40(2) . ?
C207 C208 1.41(3) . ?
C208 N209 1.45(3) . ?
N209 C225 1.40(2) . ?
N209 C210 1.45(3) . ?
C210 C211 1.52(2) . ?
C211 O212 1.44(2) . ?
O212 C213 1.45(2) . ?
C213 C214 1.50(3) . ?
C214 O215 1.37(2) . ?
O215 C216 1.42(2) . ?
C216 C217 1.42(3) . ?
C218 C219 1.48(3) . ?
C219 O220 1.40(2) . ?
O220 C221 1.44(2) . ?
C221 C222 1.53(3) . ?
C222 O223 1.44(2) . ?
O223 C224 1.49(2) . ?
C224 C225 1.51(3) . ?
K3 O320 2.745(13) . ?
K3 O306 2.783(14) . ?
K3 O312 2.81(2) . ?
K3 O303 2.848(12) . ?
K3 O315 2.85(2) . ?
K3 O323 2.864(15) . ?
K3 N300 2.97(2) . ?
K3 N309 3.00(2) . ?
K3 C319 3.54(2) . ?
N300 C318 1.47(2) . ?
N300 C317 1.47(2) . ?
N300 C301 1.50(2) . ?
C301 C302 1.48(2) . ?
C302 O303 1.42(2) . ?
O303 C304 1.46(2) . ?
C304 C305 1.50(3) . ?
C305 O306 1.39(2) . ?
O306 C307 1.43(3) . ?
C307 C308 1.53(3) . ?
C308 N309 1.48(3) . ?
N309 C310 1.44(3) . ?
N309 C325 1.51(3) . ?
C310 C311 1.45(3) . ?
C311 O312 1.42(3) . ?
O312 C313 1.35(3) . ?
C313 C314 1.36(4) . ?
C314 O315 1.26(3) . ?
O315 C316 1.41(3) . ?
C316 C317 1.54(3) . ?
C318 C319 1.47(3) . ?
C319 O320 1.42(2) . ?
O320 C321 1.45(2) . ?
C321 C322 1.46(3) . ?
C322 O323 1.40(2) . ?
O323 C324 1.37(3) . ?
C324 C325 1.50(3) . ?
K4 O420 2.82(2) . ?
K4 O415 2.837(13) . ?
K4 O423 2.85(2) . ?
K4 O403 2.852(11) . ?
K4 O406 2.876(14) . ?
K4 O412 2.91(2) . ?
K4 N400 2.95(2) . ?
K4 N409 3.00(2) . ?
N400 C417 1.45(2) . ?
N400 C401 1.51(2) . ?
N400 C418 1.52(3) . ?
C401 C402 1.47(3) . ?
C402 O403 1.42(2) . ?
O403 C404 1.45(2) . ?
C404 C405 1.53(3) . ?
C405 O406 1.34(2) . ?
O406 C407 1.38(3) . ?
C407 C408 1.45(3) . ?
C408 N409 1.44(3) . ?
N409 C425 1.36(3) . ?
N409 C410 1.49(4) . ?
C410 C411 1.54(4) . ?
C411 O412 1.36(3) . ?
O412 C413 1.48(2) . ?
C413 C414 1.48(3) . ?
C414 O415 1.41(2) . ?
O415 C416 1.48(2) . ?
C416 C417 1.51(3) . ?
C418 C419 1.60(3) . ?
C419 O420 1.31(3) . ?
O420 C421 1.40(3) . ?
C421 C422 1.34(3) . ?
C422 O423 1.42(3) . ?
O423 C424 1.33(3) . ?
C424 C425 1.38(3) . ?
K5 O520 2.814(13) . ?
K5 O503 2.805(14) . ?
K5 O523 2.820(15) . ?
K5 O506 2.863(14) . ?
K5 O512 2.848(13) . ?
K5 O515 2.894(11) . ?
K5 N500 2.947(14) . ?
K5 N509 2.97(2) . ?
N500 C518 1.41(3) . ?
N500 C501 1.44(2) . ?
N500 C517 1.46(2) . ?
C501 C502 1.52(3) . ?
C502 O503 1.39(2) . ?
O503 C504 1.44(3) . ?
C504 C505 1.46(3) . ?
C505 O506 1.42(3) . ?
O506 C507 1.38(3) . ?
C507 C508 1.42(3) . ?
C508 N509 1.49(3) . ?
N509 C510 1.52(3) . ?
N509 C525 1.48(3) . ?
C510 C511 1.51(3) . ?
C511 O512 1.41(2) . ?
O512 C513 1.48(2) . ?
C513 C514 1.43(3) . ?
C514 O515 1.39(2) . ?
O515 C516 1.44(2) . ?
C516 C517 1.45(3) . ?
C518 C519 1.51(3) . ?
C519 O520 1.41(2) . ?
O520 C521 1.45(2) . ?
C521 C522 1.44(3) . ?
C522 O523 1.37(2) . ?
O523 C524 1.42(3) . ?
C524 C525 1.40(3) . ?
K6 O612 2.791(13) . ?
K6 O606 2.811(12) . ?
K6 O603 2.815(13) . ?
K6 O615 2.825(12) . ?
K6 O620 2.853(14) . ?
K6 O623 2.859(15) . ?
K6 N609 2.92(2) . ?
K6 N600 2.97(2) . ?
N600 C618 1.45(2) . ?
N600 C601 1.46(2) . ?
N600 C617 1.49(2) . ?
C601 C602 1.50(3) . ?
O603 C602 1.43(2) . ?
O603 C604 1.46(2) . ?
C604 C605 1.43(3) . ?
C605 O606 1.47(2) . ?
O606 C607 1.37(3) . ?
C607 C608 1.54(3) . ?
C608 N609 1.49(2) . ?
N609 C625 1.44(3) . ?
N609 C610 1.50(3) . ?
C610 C611 1.55(3) . ?
C611 O612 1.43(3) . ?
O612 C613 1.45(2) . ?
C613 C614 1.46(3) . ?
C614 O615 1.36(2) . ?
O615 C616 1.41(2) . ?
C616 C617 1.51(3) . ?
C618 C619 1.53(3) . ?
C619 O620 1.40(3) . ?
O620 C621 1.41(2) . ?
C621 C622 1.43(3) . ?
C622 O623 1.39(3) . ?
O623 C624 1.39(3) . ?
C624 C625 1.45(3) . ?
K7 O720 2.90(2) . ?
K7 O723 2.92(2) . ?
K7 O712 2.97(4) . ?
K7 O715 2.86(3) . ?
K7 O706 2.87(2) . ?
K7 O703 2.86(3) . ?
K7 N709 3.13(4) . ?
K7 N700 3.00 . ?
N700 C718 1.26(4) . ?
N700 C717 1.47(5) . ?
N700 C701 1.51 . ?
C701 C702 1.50(4) . ?
C702 O703 1.23(4) . ?
O703 C704 1.51(4) . ?
C704 C705 1.35(5) . ?
C705 O706 1.13(5) . ?
O706 C707 1.56(4) . ?
C707 C708 1.44(5) . ?
C708 N709 1.41(5) . ?
N709 C710 1.66(5) . ?
N709 C725 1.26(5) . ?
C710 C711 1.54(5) . ?
C711 O712 1.32(5) . ?
O712 C713 1.25(4) . ?
C713 C714 1.26(5) . ?
C714 O715 1.26(4) . ?
O715 C716 1.37(4) . ?
C716 C717 1.59(5) . ?
C718 C719 1.52(4) . ?
C719 O720 1.31(4) . ?
O720 C721 1.19(3) . ?
C721 C722 1.29(5) . ?
C722 O723 1.50(5) . ?
O723 C724 1.18(4) . ?
C724 C725 1.38(5) . ?
K801 K802 0.53 . ?
K801 O846 2.31 . ?
K801 O843 2.46 . ?
K801 O823 2.79 . ?
K801 O820 2.80 . ?
K801 O812 2.81 . ?
K801 O806 2.83 . ?
K801 O815 2.88 . ?
K801 O803 2.91 . ?
K801 N849 2.94 . ?
K801 N800 2.94 . ?
K801 N809 2.97 . ?
N800 C857 1.41 . ?
N800 C817 1.50 . ?
N800 C858 1.50 . ?
N800 C818 1.54 . ?
N800 C801 1.54 . ?
N800 C841 1.78 . ?
N800 K802 2.78 . ?
C801 C859 1.28 . ?
C801 C802 1.48 . ?
C801 N840 1.49 . ?
C802 O860 1.26 . ?
C802 C859 1.30 . ?
C802 O803 1.44 . ?
C802 C858 1.58 . ?
C802 K802 3.36 . ?
O803 C804 1.34 . ?
O803 C861 1.37 . ?
O803 C859 1.60 . ?
O803 K802 2.64 . ?
C804 C862 1.06 . ?
C804 C861 1.07 . ?
C804 O860 1.46 . ?
C804 C805 1.61 . ?
C804 K802 3.38 . ?
C805 C862 0.69 . ?
C805 O863 1.09 . ?
C805 O806 1.45 . ?
C805 C861 1.65 . ?
O806 C864 1.31 . ?
O806 C807 1.44 . ?
O806 C862 1.75 . ?
O806 K802 2.71 . ?
C807 C865 1.17 . ?
C807 C864 1.24 . ?
C807 C808 1.43 . ?
C807 O863 1.62 . ?
C808 C865 0.54 . ?
C808 N849 1.38 . ?
C808 N809 1.39 . ?
C808 C864 2.01 . ?
N809 C848 1.08 . ?
N809 N849 1.24 . ?
N809 C847 1.36 . ?
N809 C810 1.45 . ?
N809 C825 1.51 . ?
N809 C865 1.79 . ?
N809 K802 3.19 . ?
C810 C811 1.56 . ?
C810 N849 1.68 . ?
C810 C847 1.83 . ?
C811 C851 1.34 . ?
C811 O812 1.42 . ?
C811 C850 1.54 . ?
C811 C848 1.86 . ?
C811 N849 1.90 . ?
O812 C813 1.48 . ?
O812 O852 1.58 . ?
O812 C851 1.60 . ?
O812 K802 2.80 . ?
C813 C853 1.07 . ?
C813 O852 1.24 . ?
C813 C814 1.56 . ?
C813 C851 1.57 . ?
C814 C853 1.11 . ?
C814 O815 1.38 . ?
C814 C854 1.45 . ?
C814 O855 1.88 . ?
C814 K802 3.50 . ?
O815 O855 0.64 . ?
O815 C854 1.30 . ?
O815 C816 1.42 . ?
O815 C853 1.83 . ?
O815 K802 2.59 . ?
C816 O855 1.07 . ?
C816 C856 1.13 . ?
C816 C817 1.44 . ?
C816 C857 1.70 . ?
C816 K802 3.46 . ?
C817 C856 0.81 . ?
C817 C857 0.87 . ?
C817 N840 1.71 . ?
C817 O855 1.86 . ?
C817 K802 3.45 . ?
C818 C841 0.70 . ?
C818 N840 1.29 . ?
C818 C819 1.49 . ?
C818 C842 1.72 . ?
C818 C857 1.79 . ?
C819 C841 0.90 . ?
C819 C842 1.07 . ?
C819 O820 1.40 . ?
C819 O843 1.82 . ?
O820 C842 1.02 . ?
O820 C821 1.40 . ?
O820 C844 1.67 . ?
O820 K802 3.16 . ?
C821 C844 1.35 . ?
C821 O843 1.42 . ?
C821 C822 1.61 . ?
C822 C845 0.94 . ?
C822 C844 1.06 . ?
C822 O823 1.37 . ?
O823 C845 0.66 . ?
O823 O846 1.40 . ?
O823 C824 1.51 . ?
O823 C844 1.91 . ?
O823 K802 3.31 . ?
C824 C847 1.27 . ?
C824 C845 1.52 . ?
C824 C825 1.56 . ?
C824 O846 1.63 . ?
C825 C847 1.05 . ?
C825 C848 2.00 . ?
K802 O860 2.75 . ?
K802 O846 2.78 . ?
K802 O852 2.81 . ?
K802 O855 2.83 . ?
K802 O843 2.85 . ?
K802 O863 2.88 . ?
N840 C858 1.45 . ?
N840 C857 1.48 . ?
N840 C841 1.50 . ?
C841 C842 1.52 . ?
C842 O843 1.39 . ?
O843 C844 1.44 . ?
C844 C845 1.50 . ?
C845 O846 1.39 . ?
O846 C847 1.40 . ?
C847 C848 1.48 . ?
C848 N849 1.57 . ?
N849 C850 1.46 . ?
N849 C865 1.46 . ?
C850 C851 1.53 . ?
C851 O852 1.44 . ?
O852 C853 1.35 . ?
C853 C854 1.30 . ?
C854 O855 1.32 . ?
O855 C856 1.40 . ?
C856 C857 1.55 . ?
C858 C859 1.47 . ?
C859 O860 1.41 . ?
O860 C861 1.45 . ?
C861 C862 1.47 . ?
C862 O863 1.42 . ?
O863 C864 1.45 . ?
C864 C865 1.48 . ?
N900 C901 1.31(4) . ?
C901 C902 1.52(4) . ?
C902 N903 1.42(4) . ?
N910 C911 1.54(5) . ?
C911 C912 1.63(5) . ?
C912 N913 1.55(5) . ?
