#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:12:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348031.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_4348031
loop_
_publ_author_name
'Wang, Jian-Yu'
'Liu, Kuan-Guan'
'Guan, Zong-Jie'
'Nan, Zi-Ang'
'Lin, Yu-Mei'
'Wang, Quan-Ming'
_publ_section_title
;
 [Mn(III)Mn(IV)2Mo14O56](17-): A Mixed-Valence Meso-Polyoxometalate Anion
 Encapsulated by a 64-Nuclearity Silver Cluster.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6833
_journal_page_last               6835
_journal_paper_doi               10.1021/acs.inorgchem.6b00901
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C264 H313 Ag64 F24 Mn3 Mo14 N10 O75'
_chemical_formula_weight         13758.34
_chemical_name_common
'[(Mn3Mo14O56)@Ag64(C6H9)38(CF3COO)8](OH).10CH3CN.2H2O'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.587(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.9167(11)
_cell_length_b                   25.2465(5)
_cell_length_c                   41.6881(12)
_cell_measurement_reflns_used    37671
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.33
_cell_volume                     38438.9(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            91207
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.6815
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         3.711
_refine_diff_density_min         -4.604
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2143
_refine_ls_number_reflns         37671
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                26330
_reflns_number_total             37671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00901_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        38438.9(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348031
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.71160(2) 0.76511(3) 0.908935(17) 0.02348(16) Uani 1 1 d . . .
Ag2 Ag 0.657561(18) 0.69279(3) 0.995550(17) 0.02342(16) Uani 1 1 d . . .
Ag3 Ag 0.72179(2) 0.99590(3) 0.929839(18) 0.02454(17) Uani 1 1 d . . .
Ag4 Ag 0.67324(2) 0.90035(3) 0.890073(18) 0.02485(17) Uani 1 1 d . A .
Ag5 Ag 0.62928(2) 0.80654(3) 0.893680(18) 0.02702(17) Uani 1 1 d . A .
Ag6 Ag 0.74242(2) 1.06734(3) 1.078821(18) 0.02811(18) Uani 1 1 d . . .
Ag7 Ag 0.643140(19) 0.97684(3) 0.933508(18) 0.02511(17) Uani 1 1 d . . .
Ag8 Ag 0.61750(2) 0.93204(3) 1.006237(19) 0.02870(18) Uani 1 1 d . . .
Ag9 Ag 0.59106(2) 0.88371(3) 0.94020(2) 0.02979(18) Uani 1 1 d . A .
Ag10 Ag 0.63632(2) 0.84677(3) 1.065375(18) 0.02649(17) Uani 1 1 d . . .
Ag11 Ag 0.693476(19) 0.77512(3) 1.059937(17) 0.02124(16) Uani 1 1 d . . .
Ag12 Ag 0.71452(3) 1.02477(4) 1.13533(2) 0.0423(2) Uani 1 1 d . . .
Ag13 Ag 0.90608(2) 0.95762(4) 1.09653(3) 0.0569(3) Uani 1 1 d . . .
Ag14 Ag 0.67004(3) 0.65380(5) 0.79760(3) 0.0580(3) Uani 1 1 d U . .
Ag15 Ag 0.83473(3) 1.14202(4) 1.14804(2) 0.0515(3) Uani 1 1 d . . .
Ag16 Ag 0.75137(3) 0.57447(5) 0.81589(2) 0.0564(3) Uani 1 1 d . . .
Ag17 Ag 0.59940(3) 0.51884(5) 0.79056(3) 0.0677(3) Uani 1 1 d . . .
Ag18 Ag 0.84557(3) 1.07544(4) 1.21144(2) 0.0621(3) Uani 1 1 d . . .
Ag19 Ag 0.93589(4) 1.01517(6) 1.15614(3) 0.0751(4) Uani 1 1 d . . .
Ag20 Ag 0.67668(4) 0.53863(6) 0.77014(3) 0.0780(4) Uani 1 1 d . . .
Ag21 Ag 0.72423(2) 0.43701(3) 1.005612(18) 0.02592(17) Uani 1 1 d . . .
Ag22 Ag 0.89870(2) 1.02770(4) 1.04144(2) 0.0351(2) Uani 1 1 d . . .
Ag23 Ag 0.595894(19) 0.75257(3) 0.945909(18) 0.02641(17) Uani 1 1 d . A .
Ag24 Ag 0.67435(2) 0.51362(3) 1.023928(18) 0.02567(17) Uani 1 1 d . . .
Ag25 Ag 0.68530(2) 0.93305(3) 1.095172(19) 0.03074(18) Uani 1 1 d . . .
Ag26 Ag 0.80739(2) 1.11674(3) 1.068263(19) 0.03101(18) Uani 1 1 d . . .
Ag27 Ag 0.87783(2) 1.07479(3) 1.10484(2) 0.0365(2) Uani 1 1 d . . .
Ag28 Ag 0.60314(2) 0.62962(4) 0.81335(2) 0.0399(2) Uani 1 1 d . A .
Ag29 Ag 0.60484(2) 0.74662(3) 1.023633(19) 0.03105(18) Uani 1 1 d . A .
Ag30 Ag 0.65183(3) 0.74287(4) 0.839007(19) 0.0422(2) Uani 1 1 d . A .
Ag31 Ag 0.76923(3) 1.10731(4) 1.16766(2) 0.0483(2) Uani 1 1 d . . .
Ag32 Ag 0.62187(3) 0.59401(3) 0.97751(2) 0.0402(2) Uani 1 1 d . . .
Mn1 Mn 0.73152(4) 0.65179(5) 0.96499(3) 0.0159(3) Uani 1 1 d . . .
Mn2 Mn 0.7500 0.7500 1.0000 0.0142(4) Uani 1 2 d S . .
Mo1 Mo 0.65209(2) 0.65504(3) 0.911873(19) 0.01880(17) Uani 1 1 d . A .
Mo2 Mo 0.69795(2) 0.54315(3) 0.939446(19) 0.01865(17) Uani 1 1 d . A .
Mo3 Mo 0.73141(2) 0.63234(3) 0.889907(18) 0.01882(17) Uani 1 1 d . . .
Mo4 Mo 0.67963(3) 0.52650(3) 0.85970(2) 0.0271(2) Uani 1 1 d . . .
Mo5 Mo 0.78362(2) 0.55025(3) 0.979545(19) 0.01745(17) Uani 1 1 d . . .
Mo6 Mo 0.81238(2) 0.66010(3) 1.017462(18) 0.01633(17) Uani 1 1 d . . .
Mo7 Mo 0.76377(2) 0.85752(3) 0.957743(18) 0.01655(17) Uani 1 1 d . . .
O1 O 0.81740(16) 0.6068(2) 0.98378(14) 0.0171(13) Uani 1 1 d . . .
O2 O 0.77042(16) 0.7009(2) 0.97325(15) 0.0195(13) Uani 1 1 d . . .
O3 O 0.76010(16) 0.6150(2) 1.00391(14) 0.0170(13) Uani 1 1 d . . .
O4 O 0.68026(17) 0.5890(2) 0.89680(14) 0.0218(14) Uani 1 1 d . A .
O5 O 0.80188(17) 0.5170(3) 1.01686(15) 0.0227(14) Uani 1 1 d . . .
O6 O 0.70979(17) 0.6783(3) 0.92097(15) 0.0219(14) Uani 1 1 d . A .
O7 O 0.73337(15) 0.5215(2) 0.97636(14) 0.0159(13) Uani 1 1 d . A .
O8 O 0.70952(17) 0.5006(3) 0.90912(15) 0.0242(15) Uani 1 1 d . . .
O9 O 0.83718(16) 0.6236(2) 1.05134(14) 0.0192(13) Uani 1 1 d . A .
O10 O 0.78302(15) 0.6980(2) 1.03844(13) 0.0145(12) Uani 1 1 d . . .
O11 O 0.68636(16) 0.6128(2) 0.95676(14) 0.0188(13) Uani 1 1 d . . .
O12 O 0.73147(17) 0.5684(3) 0.87021(14) 0.0227(14) Uani 1 1 d . A .
O13 O 0.77366(16) 0.8060(2) 0.93290(14) 0.0193(14) Uani 1 1 d . . .
O14 O 0.65030(16) 0.7148(3) 0.93253(15) 0.0212(14) Uani 1 1 d . . .
O15 O 0.79514(17) 0.5117(2) 0.94923(15) 0.0233(14) Uani 1 1 d . . .
O16 O 0.74671(17) 0.5964(3) 0.94106(14) 0.0213(14) Uani 1 1 d . A .
O17 O 0.65930(17) 0.5134(3) 0.94451(16) 0.0280(15) Uani 1 1 d . . .
O18 O 0.84335(16) 0.7053(3) 1.00984(15) 0.0223(14) Uani 1 1 d . . .
O19 O 0.73339(17) 0.8986(3) 0.92932(15) 0.0224(14) Uani 1 1 d . . .
O20 O 0.80414(17) 0.8937(3) 0.97017(15) 0.0228(14) Uani 1 1 d . . .
O21 O 0.66138(19) 0.5713(3) 0.82736(14) 0.0292(16) Uani 1 1 d . A .
O22 O 0.70789(18) 0.6719(3) 0.85711(15) 0.0242(15) Uani 1 1 d U A .
O23 O 0.78428(15) 0.8063(2) 1.00341(14) 0.0172(13) Uani 1 1 d . . .
O24 O 0.77637(18) 0.6535(3) 0.89816(16) 0.0279(16) Uani 1 1 d . . .
O25 O 0.61562(17) 0.6173(3) 0.91916(16) 0.0249(15) Uani 1 1 d . . .
O26 O 0.63602(17) 0.6721(3) 0.87055(16) 0.0264(15) Uani 1 1 d . . .
O27 O 0.6405(2) 0.4989(3) 0.86771(17) 0.0400(19) Uani 1 1 d . . .
O28 O 0.6976(2) 0.4759(3) 0.84088(18) 0.049(2) Uani 1 1 d . . .
C11 C 0.6421(3) 0.7659(4) 1.0751(2) 0.026(2) Uani 1 1 d . . .
C12 C 0.6354(2) 0.7229(4) 1.0850(2) 0.022(2) Uani 1 1 d . . .
C13 C 0.6297(3) 0.6707(4) 1.0991(3) 0.031(2) Uani 1 1 d . . .
C14 C 0.6509(3) 0.6284(4) 1.0854(3) 0.048(3) Uani 1 1 d . . .
H14A H 0.6475 0.5937 1.0947 0.073 Uiso 1 1 calc R . .
H14B H 0.6770 0.6373 1.0916 0.073 Uiso 1 1 calc R . .
H14C H 0.6418 0.6270 1.0611 0.073 Uiso 1 1 calc R . .
C15 C 0.5893(3) 0.6572(5) 1.0914(3) 0.046(3) Uani 1 1 d . . .
H15A H 0.5863 0.6226 1.1010 0.069 Uiso 1 1 calc R . .
H15B H 0.5788 0.6559 1.0672 0.069 Uiso 1 1 calc R . .
H15C H 0.5767 0.6843 1.1009 0.069 Uiso 1 1 calc R . .
C16 C 0.6473(4) 0.6736(6) 1.1377(3) 0.060(4) Uani 1 1 d . . .
H16A H 0.6441 0.6395 1.1479 0.090 Uiso 1 1 calc R . .
H16B H 0.6353 0.7016 1.1472 0.090 Uiso 1 1 calc R . .
H16C H 0.6735 0.6816 1.1422 0.090 Uiso 1 1 calc R . .
C21 C 0.6133(3) 0.5264(4) 1.0043(3) 0.030(2) Uani 1 1 d U . .
C22 C 0.6005(3) 0.5011(5) 1.0225(3) 0.045(2) Uani 1 1 d U A .
C23 C 0.5790(4) 0.4736(5) 1.0439(3) 0.079(3) Uani 1 1 d DU . .
C24 C 0.5366(5) 0.4775(8) 1.0237(5) 0.133(7) Uani 1 1 d DU A .
H24A H 0.5217 0.4595 1.0362 0.200 Uiso 1 1 calc R . .
H24B H 0.5329 0.4605 1.0019 0.200 Uiso 1 1 calc R . .
H24C H 0.5294 0.5148 1.0205 0.200 Uiso 1 1 calc R . .
C25 C 0.5822(7) 0.5008(10) 1.0775(5) 0.090(6) Uani 0.577(13) 1 d PDU A 1
C27 C 0.6082(9) 0.4870(17) 1.0781(6) 0.089(7) Uani 0.423(13) 1 d PDU A 2
C26 C 0.5896(5) 0.4146(6) 1.0467(4) 0.093(5) Uani 1 1 d DU A .
H26A H 0.5751 0.3959 1.0594 0.140 Uiso 1 1 calc R . .
H26B H 0.6157 0.4111 1.0581 0.140 Uiso 1 1 calc R . .
H26C H 0.5848 0.3991 1.0244 0.140 Uiso 1 1 calc R . .
C31 C 0.7555(3) 1.1058(4) 1.0340(2) 0.026(2) Uani 1 1 d . . .
C32 C 0.7693(3) 0.3792(4) 0.9897(3) 0.029(2) Uani 1 1 d . . .
C33 C 0.7992(3) 0.3532(4) 1.0148(2) 0.030(2) Uani 1 1 d . . .
C34 C 0.7832(4) 0.3066(6) 1.0301(4) 0.070(4) Uani 1 1 d . . .
H34A H 0.8028 0.2890 1.0469 0.105 Uiso 1 1 calc R . .
H34B H 0.7718 0.2812 1.0126 0.105 Uiso 1 1 calc R . .
H34C H 0.7647 0.3199 1.0406 0.105 Uiso 1 1 calc R . .
C35 C 0.8168(3) 0.3917(5) 1.0429(3) 0.042(3) Uani 1 1 d . . .
H35A H 0.8366 0.3736 1.0593 0.064 Uiso 1 1 calc R . .
H35B H 0.7983 0.4039 1.0537 0.064 Uiso 1 1 calc R . .
H35C H 0.8268 0.4221 1.0337 0.064 Uiso 1 1 calc R . .
C36 C 0.8271(3) 0.3344(6) 0.9974(3) 0.055(4) Uani 1 1 d . . .
H36A H 0.8475 0.3170 1.0135 0.083 Uiso 1 1 calc R . .
H36B H 0.8364 0.3648 0.9875 0.083 Uiso 1 1 calc R . .
H36C H 0.8156 0.3092 0.9798 0.083 Uiso 1 1 calc R . .
C41 C 0.6961(3) 0.9550(5) 1.1507(3) 0.037(3) Uani 1 1 d . . .
C42 C 0.6812(3) 0.9196(5) 1.1625(3) 0.041(3) Uani 1 1 d . . .
C43 C 0.6584(4) 0.8808(6) 1.1750(3) 0.079(4) Uani 1 1 d DU . .
C44 C 0.6633(4) 0.8902(6) 1.2126(3) 0.079(5) Uani 1 1 d DU . .
H44A H 0.6485 0.8645 1.2209 0.119 Uiso 1 1 calc R . .
H44B H 0.6554 0.9262 1.2161 0.119 Uiso 1 1 calc R . .
H44C H 0.6892 0.8857 1.2247 0.119 Uiso 1 1 calc R . .
C45 C 0.6181(4) 0.8889(8) 1.1553(3) 0.111(6) Uani 1 1 d DU . .
H45A H 0.6027 0.8635 1.1630 0.166 Uiso 1 1 calc R . .
H45B H 0.6156 0.8834 1.1315 0.166 Uiso 1 1 calc R . .
H45C H 0.6105 0.9251 1.1588 0.166 Uiso 1 1 calc R . .
C46 C 0.6721(5) 0.8262(7) 1.1679(4) 0.102(5) Uani 1 1 d DU . .
H46A H 0.6581 0.7987 1.1756 0.153 Uiso 1 1 calc R . .
H46B H 0.6981 0.8227 1.1797 0.153 Uiso 1 1 calc R . .
H46C H 0.6690 0.8223 1.1439 0.153 Uiso 1 1 calc R . .
C51 C 0.7219(3) 1.1011(5) 1.1188(3) 0.037(3) Uani 1 1 d . . .
C52 C 0.7202(3) 1.1485(5) 1.1171(3) 0.043(3) Uani 1 1 d . . .
C53 C 0.7157(3) 1.2075(5) 1.1119(3) 0.059(3) Uani 1 1 d DU . .
C54 C 0.7412(4) 1.2269(5) 1.0908(3) 0.064(4) Uani 1 1 d DU . .
H54A H 0.7380 1.2651 1.0870 0.096 Uiso 1 1 calc R . .
H54B H 0.7349 1.2084 1.0693 0.096 Uiso 1 1 calc R . .
H54C H 0.7667 1.2194 1.1027 0.096 Uiso 1 1 calc R . .
C55 C 0.7255(5) 1.2353(6) 1.1466(3) 0.096(5) Uani 1 1 d DU . .
H55A H 0.7225 1.2736 1.1436 0.144 Uiso 1 1 calc R . .
H55B H 0.7509 1.2272 1.1585 0.144 Uiso 1 1 calc R . .
H55C H 0.7092 1.2223 1.1596 0.144 Uiso 1 1 calc R . .
C56 C 0.6748(3) 1.2180(7) 1.0930(3) 0.072(4) Uani 1 1 d DU . .
H56A H 0.6710 1.2561 1.0890 0.109 Uiso 1 1 calc R . .
H56B H 0.6589 1.2054 1.1065 0.109 Uiso 1 1 calc R . .
H56C H 0.6687 1.1991 1.0717 0.109 Uiso 1 1 calc R . .
C61 C 0.8533(3) 1.1526(4) 1.1027(2) 0.033(2) Uani 1 1 d . . .
C62 C 0.8628(3) 1.1966(5) 1.1120(3) 0.035(3) Uani 1 1 d . . .
C63 C 0.8744(3) 1.2536(5) 1.1221(3) 0.047(3) Uani 1 1 d . . .
C64 C 0.9037(4) 1.2520(6) 1.1563(4) 0.069(4) Uani 1 1 d . . .
H64A H 0.9116 1.2881 1.1633 0.104 Uiso 1 1 calc R . .
H64B H 0.9248 1.2310 1.1543 0.104 Uiso 1 1 calc R . .
H64C H 0.8931 1.2357 1.1730 0.104 Uiso 1 1 calc R . .
C65 C 0.8902(4) 1.2776(5) 1.0950(4) 0.059(4) Uani 1 1 d . . .
H65A H 0.8979 1.3142 1.1009 0.088 Uiso 1 1 calc R . .
H65B H 0.8714 1.2773 1.0736 0.088 Uiso 1 1 calc R . .
H65C H 0.9113 1.2567 1.0931 0.088 Uiso 1 1 calc R . .
C66 C 0.8422(4) 1.2864(6) 1.1264(4) 0.069(4) Uani 1 1 d . . .
H66A H 0.8504 1.3227 1.1328 0.104 Uiso 1 1 calc R . .
H66B H 0.8326 1.2706 1.1438 0.104 Uiso 1 1 calc R . .
H66C H 0.8228 1.2871 1.1054 0.104 Uiso 1 1 calc R . .
C71 C 0.9303(3) 1.0316(4) 1.0987(3) 0.030(2) Uani 1 1 d D . .
C72 C 0.9518(3) 1.0675(4) 1.1000(3) 0.035(3) Uani 1 1 d D . .
C73 C 0.9784(3) 1.1119(4) 1.1015(3) 0.047(3) Uani 1 1 d D . .
C74 C 0.9883(3) 1.1132(6) 1.0679(3) 0.053(4) Uani 1 1 d D . .
H74A H 1.0058 1.1420 1.0681 0.080 Uiso 1 1 calc R . .
H74B H 0.9661 1.1193 1.0498 0.080 Uiso 1 1 calc R . .
H74C H 0.9993 1.0794 1.0643 0.080 Uiso 1 1 calc R . .
C75 C 0.9613(4) 1.1644(5) 1.1078(4) 0.072(4) Uani 1 1 d D . .
H75A H 0.9790 1.1932 1.1088 0.108 Uiso 1 1 calc R . .
H75B H 0.9549 1.1625 1.1290 0.108 Uiso 1 1 calc R . .
H75C H 0.9392 1.1713 1.0898 0.108 Uiso 1 1 calc R . .
C76 C 1.0129(3) 1.0989(6) 1.1301(3) 0.062(4) Uani 1 1 d D . .
H76A H 1.0310 1.1272 1.1318 0.093 Uiso 1 1 calc R . .
H76B H 1.0233 1.0652 1.1254 0.093 Uiso 1 1 calc R . .
H76C H 1.0061 1.0962 1.1511 0.093 Uiso 1 1 calc R . .
C81 C 0.6686(3) 0.9899(4) 0.8930(3) 0.025(2) Uani 1 1 d . . .
C82 C 0.6515(3) 0.9902(4) 0.8635(3) 0.030(2) Uani 1 1 d . . .
C83 C 0.6317(3) 0.9976(6) 0.8276(3) 0.047(3) Uani 1 1 d . . .
C84 C 0.6555(4) 0.9789(8) 0.8060(3) 0.082(6) Uani 1 1 d . . .
H84A H 0.6424 0.9838 0.7825 0.123 Uiso 1 1 calc R . .
H84B H 0.6611 0.9412 0.8102 0.123 Uiso 1 1 calc R . .
H84C H 0.6783 0.9993 0.8112 0.123 Uiso 1 1 calc R . .
C85 C 0.5959(4) 0.9665(8) 0.8210(4) 0.088(6) Uani 1 1 d . . .
H85A H 0.5820 0.9707 0.7977 0.133 Uiso 1 1 calc R . .
H85B H 0.5813 0.9800 0.8355 0.133 Uiso 1 1 calc R . .
H85C H 0.6012 0.9289 0.8258 0.133 Uiso 1 1 calc R . .
C86 C 0.6236(5) 1.0568(6) 0.8220(3) 0.075(5) Uani 1 1 d . . .
H86A H 0.6104 1.0629 0.7986 0.113 Uiso 1 1 calc R . .
H86B H 0.6467 1.0766 0.8273 0.113 Uiso 1 1 calc R . .
H86C H 0.6086 1.0687 0.8364 0.113 Uiso 1 1 calc R . .
C91 C 0.7117(4) 0.6112(6) 0.7758(3) 0.053(3) Uani 1 1 d U A .
C92 C 0.6898(7) 0.6365(10) 0.7525(5) 0.046(4) Uani 0.577(13) 1 d PU A 1
C93 C 0.6694(5) 0.6632(7) 0.7194(5) 0.048(4) Uani 0.577(13) 1 d PDU A 1
C94 C 0.6857(7) 0.6415(9) 0.6918(5) 0.063(6) Uani 0.577(13) 1 d PDU A 1
C95 C 0.6281(6) 0.6479(9) 0.7116(5) 0.061(6) Uani 0.577(13) 1 d PDU A 1
C96 C 0.6749(6) 0.7233(8) 0.7241(5) 0.064(6) Uani 0.577(13) 1 d PDU A 1
C2 C 0.7113(12) 0.6358(16) 0.7552(8) 0.059(5) Uani 0.423(13) 1 d PU A 2
C3 C 0.7137(7) 0.6730(11) 0.7287(6) 0.067(6) Uani 0.423(13) 1 d PDU A 2
C97 C 0.7436(10) 0.6566(14) 0.7128(8) 0.080(9) Uani 0.423(13) 1 d PDU A 2
C98 C 0.6787(10) 0.6771(16) 0.7002(8) 0.092(10) Uani 0.423(13) 1 d PDU A 2
C99 C 0.7224(10) 0.7283(13) 0.7426(8) 0.084(9) Uani 0.423(13) 1 d PDU A 2
C101 C 0.6266(4) 0.4892(7) 0.7579(3) 0.072(4) Uani 1 1 d DU . .
C102 C 0.6260(5) 0.4850(8) 0.7294(4) 0.086(4) Uani 1 1 d DU . .
C103 C 0.6213(4) 0.4731(8) 0.6932(4) 0.125(5) Uani 1 1 d DU A .
C104 C 0.6044(6) 0.4165(8) 0.6885(6) 0.153(8) Uani 1 1 d DU . .
H10A H 0.5810 0.4167 0.6942 0.230 Uiso 1 1 calc R A .
H10B H 0.6212 0.3917 0.7030 0.230 Uiso 1 1 calc R . .
H10C H 0.6004 0.4055 0.6652 0.230 Uiso 1 1 calc R . .
C105 C 0.6582(5) 0.4767(10) 0.6844(5) 0.150(7) Uani 1 1 d DU . .
H10D H 0.6669 0.5133 0.6869 0.225 Uiso 1 1 calc R A .
H10E H 0.6549 0.4652 0.6613 0.225 Uiso 1 1 calc R . .
H10F H 0.6761 0.4537 0.6994 0.225 Uiso 1 1 calc R . .
C106 C 0.5941(7) 0.5163(11) 0.6759(9) 0.130(9) Uani 0.577(13) 1 d PDU A 1
C109 C 0.5851(9) 0.486(3) 0.6681(11) 0.122(9) Uani 0.423(13) 1 d PDU A 2
C111 C 0.6721(3) 0.8167(4) 0.8701(2) 0.025(2) Uani 1 1 d . . .
C112 C 0.6958(3) 0.8198(4) 0.8549(2) 0.025(2) Uani 1 1 d . A .
C113 C 0.7248(3) 0.8267(4) 0.8362(2) 0.026(2) Uani 1 1 d . . .
C114 C 0.7059(3) 0.8312(5) 0.7991(3) 0.041(3) Uani 1 1 d . A .
H11A H 0.7244 0.8359 0.7868 0.062 Uiso 1 1 calc R . .
H11B H 0.6893 0.8617 0.7952 0.062 Uiso 1 1 calc R . .
H11C H 0.6919 0.7988 0.7915 0.062 Uiso 1 1 calc R . .
C115 C 0.7509(3) 0.7796(4) 0.8432(3) 0.035(3) Uani 1 1 d . A .
H11D H 0.7697 0.7841 0.8312 0.052 Uiso 1 1 calc R . .
H11E H 0.7372 0.7469 0.8358 0.052 Uiso 1 1 calc R . .
H11F H 0.7627 0.7775 0.8672 0.052 Uiso 1 1 calc R . .
C116 C 0.7450(3) 0.8778(4) 0.8494(2) 0.027(2) Uani 1 1 d . A .
H11G H 0.7642 0.8843 0.8381 0.040 Uiso 1 1 calc R . .
H11H H 0.7562 0.8745 0.8734 0.040 Uiso 1 1 calc R . .
H11I H 0.7277 0.9075 0.8452 0.040 Uiso 1 1 calc R . .
C121 C 0.6211(3) 0.7014(5) 0.7911(3) 0.042(3) Uani 1 1 d . A .
C122 C 0.6040(3) 0.7413(5) 0.7830(3) 0.040(3) Uani 1 1 d . . .
C123 C 0.5802(3) 0.7874(5) 0.7703(3) 0.045(3) Uani 1 1 d . A .
C124 C 0.5523(5) 0.7743(7) 0.7374(4) 0.087(5) Uani 1 1 d . . .
H12A H 0.5368 0.8053 0.7296 0.130 Uiso 1 1 calc R A .
H12B H 0.5371 0.7445 0.7406 0.130 Uiso 1 1 calc R . .
H12C H 0.5652 0.7648 0.7207 0.130 Uiso 1 1 calc R . .
C125 C 0.6039(4) 0.8350(6) 0.7661(4) 0.074(5) Uani 1 1 d . . .
H12D H 0.5881 0.8655 0.7576 0.110 Uiso 1 1 calc R A .
H12E H 0.6181 0.8259 0.7504 0.110 Uiso 1 1 calc R . .
H12F H 0.6207 0.8441 0.7877 0.110 Uiso 1 1 calc R . .
C126 C 0.5586(4) 0.8009(7) 0.7952(4) 0.073(5) Uani 1 1 d . . .
H12G H 0.5426 0.8313 0.7871 0.110 Uiso 1 1 calc R A .
H12H H 0.5756 0.8099 0.8168 0.110 Uiso 1 1 calc R . .
H12I H 0.5437 0.7704 0.7980 0.110 Uiso 1 1 calc R . .
C131 C 0.5976(3) 0.9655(4) 0.9577(3) 0.030(2) Uani 1 1 d . . .
C132 C 0.5823(2) 1.0052(4) 0.9429(2) 0.022(2) Uani 1 1 d U . .
C133 C 0.5608(3) 1.0518(4) 0.9272(3) 0.030(2) Uani 1 1 d . . .
C134 C 0.5201(3) 1.0385(5) 0.9215(3) 0.051(3) Uani 1 1 d . . .
H13A H 0.5053 1.0688 0.9110 0.077 Uiso 1 1 calc R . .
H13B H 0.5152 1.0306 0.9429 0.077 Uiso 1 1 calc R . .
H13C H 0.5140 1.0076 0.9068 0.077 Uiso 1 1 calc R . .
C135 C 0.5682(3) 1.0650(5) 0.8936(3) 0.048(3) Uani 1 1 d . . .
H13D H 0.5538 1.0960 0.8838 0.072 Uiso 1 1 calc R . .
H13E H 0.5613 1.0347 0.8785 0.072 Uiso 1 1 calc R . .
H13F H 0.5943 1.0727 0.8971 0.072 Uiso 1 1 calc R . .
C136 C 0.5713(3) 1.0998(5) 0.9498(3) 0.045(3) Uani 1 1 d . . .
H13G H 0.5571 1.1306 0.9392 0.067 Uiso 1 1 calc R . .
H13H H 0.5974 1.1071 0.9535 0.067 Uiso 1 1 calc R . .
H13I H 0.5661 1.0926 0.9711 0.067 Uiso 1 1 calc R . .
C141 C 0.7207(2) 0.4680(4) 1.0530(2) 0.019(2) Uani 1 1 d . . .
C142 C 0.7713(3) 1.0481(4) 0.9190(3) 0.033(2) Uani 1 1 d . . .
C143 C 0.7659(3) 1.0727(4) 0.8855(2) 0.044(3) Uani 1 1 d DU . .
C144 C 0.7319(4) 1.1085(5) 0.8778(3) 0.064(4) Uani 1 1 d DU . .
H14D H 0.7284 1.1248 0.8559 0.096 Uiso 1 1 calc R . .
H14E H 0.7352 1.1363 0.8948 0.096 Uiso 1 1 calc R . .
H14F H 0.7103 1.0873 0.8779 0.096 Uiso 1 1 calc R . .
C145 C 0.8003(4) 1.1066(6) 0.8868(3) 0.082(5) Uani 1 1 d DU . .
H14G H 0.7978 1.1234 0.8651 0.123 Uiso 1 1 calc R . .
H14H H 0.8221 1.0838 0.8921 0.123 Uiso 1 1 calc R . .
H14I H 0.8030 1.1339 0.9039 0.123 Uiso 1 1 calc R . .
C146 C 0.7615(4) 1.0291(5) 0.8585(3) 0.062(4) Uani 1 1 d DU . .
H14J H 0.7581 1.0457 0.8366 0.093 Uiso 1 1 calc R . .
H14K H 0.7401 1.0072 0.8584 0.093 Uiso 1 1 calc R . .
H14L H 0.7835 1.0069 0.8635 0.093 Uiso 1 1 calc R . .
C151 C 0.6255(3) 0.9277(5) 1.0613(2) 0.032(2) Uani 1 1 d . . .
C152 C 0.6154(3) 0.9734(4) 1.0608(3) 0.030(2) Uani 1 1 d . . .
C153 C 0.6012(3) 1.0278(5) 1.0629(3) 0.044(3) Uani 1 1 d . . .
C154 C 0.5614(3) 1.0308(5) 1.0422(3) 0.050(3) Uani 1 1 d . . .
H15D H 0.5520 1.0668 1.0433 0.075 Uiso 1 1 calc R . .
H15E H 0.5467 1.0056 1.0510 0.075 Uiso 1 1 calc R . .
H15F H 0.5598 1.0219 1.0190 0.075 Uiso 1 1 calc R . .
C155 C 0.6248(3) 1.0659(5) 1.0476(4) 0.055(3) Uani 1 1 d . . .
H15G H 0.6161 1.1024 1.0483 0.082 Uiso 1 1 calc R . .
H15H H 0.6226 1.0558 1.0245 0.082 Uiso 1 1 calc R . .
H15I H 0.6505 1.0636 1.0606 0.082 Uiso 1 1 calc R . .
C156 C 0.6043(4) 1.0412(6) 1.0990(4) 0.071(5) Uani 1 1 d . . .
H15J H 0.5951 1.0771 1.1005 0.106 Uiso 1 1 calc R . .
H15K H 0.6301 1.0392 1.1119 0.106 Uiso 1 1 calc R . .
H15L H 0.5899 1.0158 1.1080 0.106 Uiso 1 1 calc R . .
C161 C 0.5664(4) 0.5605(5) 0.8153(4) 0.067(4) Uani 1 1 d . . .
C162 C 0.5467(4) 0.5901(6) 0.8246(3) 0.054(3) Uani 1 1 d . . .
C163 C 0.5192(4) 0.6236(6) 0.8338(3) 0.079(4) Uani 1 1 d DU A .
C164 C 0.4939(4) 0.6481(7) 0.8020(4) 0.095(5) Uani 1 1 d DU . .
H16D H 0.4755 0.6704 0.8080 0.143 Uiso 1 1 calc R A .
H16E H 0.4818 0.6198 0.7870 0.143 Uiso 1 1 calc R . .
H16F H 0.5085 0.6698 0.7909 0.143 Uiso 1 1 calc R . .
C165 C 0.4965(4) 0.5893(7) 0.8510(4) 0.094(5) Uani 1 1 d DU . .
H16G H 0.4781 0.6113 0.8572 0.141 Uiso 1 1 calc R A .
H16H H 0.5127 0.5735 0.8711 0.141 Uiso 1 1 calc R . .
H16I H 0.4844 0.5612 0.8359 0.141 Uiso 1 1 calc R . .
C166 C 0.5384(4) 0.6684(6) 0.8576(4) 0.080(5) Uani 1 1 d DU . .
H16J H 0.5199 0.6907 0.8635 0.120 Uiso 1 1 calc R A .
H16K H 0.5530 0.6901 0.8464 0.120 Uiso 1 1 calc R . .
H16L H 0.5544 0.6529 0.8778 0.120 Uiso 1 1 calc R . .
C171 C 0.5776(3) 0.8119(4) 0.9068(2) 0.027(2) Uani 1 1 d . . .
C172 C 0.5485(3) 0.8320(4) 0.8947(2) 0.028(2) Uani 1 1 d . A .
C173 C 0.5125(3) 0.8526(5) 0.8767(3) 0.056(3) Uani 1 1 d DU . .
C174 C 0.4911(3) 0.8704(6) 0.9020(3) 0.066(4) Uani 1 1 d DU A .
H17A H 0.4671 0.8842 0.8898 0.099 Uiso 1 1 calc R . .
H17B H 0.5049 0.8983 0.9164 0.099 Uiso 1 1 calc R . .
H17C H 0.4879 0.8401 0.9156 0.099 Uiso 1 1 calc R . .
C175 C 0.5188(4) 0.9013(6) 0.8563(3) 0.083(5) Uani 1 1 d DU A .
H17D H 0.4951 0.9161 0.8441 0.125 Uiso 1 1 calc R . .
H17E H 0.5324 0.8904 0.8405 0.125 Uiso 1 1 calc R . .
H17F H 0.5328 0.9281 0.8714 0.125 Uiso 1 1 calc R . .
C176 C 0.4904(3) 0.8099(6) 0.8537(3) 0.076(5) Uani 1 1 d DU A .
H17G H 0.4664 0.8241 0.8419 0.114 Uiso 1 1 calc R . .
H17H H 0.4873 0.7790 0.8669 0.114 Uiso 1 1 calc R . .
H17I H 0.5036 0.7992 0.8374 0.114 Uiso 1 1 calc R . .
C181 C 0.6003(2) 0.6828(4) 0.9840(2) 0.024(2) Uani 1 1 d . . .
C182 C 0.5669(3) 0.6796(4) 0.9740(2) 0.028(2) Uani 1 1 d . A .
C183 C 0.5266(3) 0.6671(5) 0.9640(3) 0.041(3) Uani 1 1 d . . .
C184 C 0.5220(3) 0.6175(6) 0.9420(3) 0.058(4) Uani 1 1 d . A .
H18A H 0.4961 0.6074 0.9351 0.087 Uiso 1 1 calc R . .
H18B H 0.5364 0.5885 0.9547 0.087 Uiso 1 1 calc R . .
H18C H 0.5306 0.6250 0.9223 0.087 Uiso 1 1 calc R . .
C185 C 0.5158(3) 0.6541(6) 0.9966(3) 0.053(4) Uani 1 1 d . A .
H18D H 0.4897 0.6450 0.9911 0.080 Uiso 1 1 calc R . .
H18E H 0.5204 0.6850 1.0113 0.080 Uiso 1 1 calc R . .
H18F H 0.5303 0.6240 1.0078 0.080 Uiso 1 1 calc R . .
C186 C 0.5045(3) 0.7131(6) 0.9461(3) 0.053(4) Uani 1 1 d . A .
H18G H 0.4784 0.7037 0.9399 0.080 Uiso 1 1 calc R . .
H18H H 0.5121 0.7214 0.9260 0.080 Uiso 1 1 calc R . .
H18I H 0.5085 0.7440 0.9608 0.080 Uiso 1 1 calc R . .
C191 C 0.8198(4) 1.1521(6) 1.1930(3) 0.057(3) Uani 1 1 d U . .
C192 C 0.8198(5) 1.1769(8) 1.2163(4) 0.083(3) Uani 1 1 d U . .
C193 C 0.8176(5) 1.2153(9) 1.2428(5) 0.130(5) Uani 1 1 d DU . .
C194 C 0.8540(5) 1.2332(10) 1.2599(5) 0.148(8) Uani 1 1 d DU . .
H19A H 0.8647 1.2519 1.2442 0.221 Uiso 1 1 calc R . .
H19B H 0.8693 1.2026 1.2692 0.221 Uiso 1 1 calc R . .
H19C H 0.8526 1.2572 1.2780 0.221 Uiso 1 1 calc R . .
C195 C 0.8008(6) 1.1864(11) 1.2659(5) 0.160(8) Uani 1 1 d DU . .
H19D H 0.7759 1.1757 1.2540 0.240 Uiso 1 1 calc R . .
H19E H 0.8000 1.2095 1.2845 0.240 Uiso 1 1 calc R . .
H19F H 0.8155 1.1549 1.2743 0.240 Uiso 1 1 calc R . .
C196 C 0.7944(7) 1.2617(11) 1.2287(7) 0.202(10) Uani 1 1 d DU . .
H19G H 0.7697 1.2495 1.2172 0.303 Uiso 1 1 calc R . .
H19H H 0.8051 1.2801 1.2128 0.303 Uiso 1 1 calc R . .
H19I H 0.7932 1.2860 1.2467 0.303 Uiso 1 1 calc R . .
O201 O 0.57697(18) 0.8364(3) 0.99292(17) 0.0325(17) Uani 1 1 d . . .
O202 O 0.54499(19) 0.7885(3) 1.02059(18) 0.0387(18) Uani 1 1 d . . .
C201 C 0.5509(3) 0.8287(5) 1.0050(2) 0.030(2) Uani 1 1 d . A .
C202 C 0.5216(3) 0.8728(4) 1.0014(3) 0.047(3) Uani 1 1 d DU . .
F201 F 0.52760(16) 0.9144(3) 0.98447(17) 0.0497(17) Uani 1 1 d DU A .
F202 F 0.5208(3) 0.8902(3) 1.0309(2) 0.087(3) Uani 1 1 d DU A .
F203 F 0.48892(17) 0.8549(3) 0.9866(2) 0.078(3) Uani 1 1 d DU A .
O301 O 0.7351(4) 1.0828(6) 1.2102(4) 0.116(4) Uani 1 1 d DU . .
O302 O 0.7718(8) 1.0309(12) 1.2139(8) 0.081(5) Uani 0.41(2) 1 d PDU . 1
O303 O 0.7858(5) 1.0394(9) 1.2348(6) 0.081(4) Uani 0.59(2) 1 d PDU . 2
C301 C 0.7534(4) 1.0517(7) 1.2288(5) 0.091(4) Uani 1 1 d DU . .
C302 C 0.7367(4) 1.0281(7) 1.2522(3) 0.120(5) Uani 1 1 d DU . .
F301 F 0.7025(4) 1.0164(7) 1.2439(3) 0.184(6) Uani 1 1 d DU . .
F302 F 0.7478(4) 0.9812(6) 1.2633(3) 0.156(5) Uani 1 1 d DU . .
F303 F 0.7399(4) 1.0524(4) 1.2793(2) 0.126(4) Uani 1 1 d DU . .
O401 O 0.8438(2) 1.0936(3) 1.02214(17) 0.0352(17) Uani 1 1 d . . .
O402 O 0.8983(2) 1.1272(4) 1.0258(2) 0.052(2) Uani 1 1 d . . .
C401 C 0.8649(3) 1.1284(4) 1.0175(2) 0.030(2) Uani 1 1 d . B .
C402 C 0.8467(3) 1.1772(5) 0.9993(3) 0.060(2) Uani 1 1 d DU . .
F401 F 0.8655(4) 1.2166(6) 0.9937(5) 0.072(4) Uani 0.500(12) 1 d PDU B 1
F402 F 0.8240(4) 1.1981(6) 1.0168(4) 0.060(4) Uani 0.500(12) 1 d PDU B 1
F403 F 0.8228(5) 1.1647(6) 0.9709(4) 0.074(4) Uani 0.500(12) 1 d PDU B 1
F404 F 0.8646(4) 1.2198(6) 1.0160(4) 0.069(4) Uani 0.500(12) 1 d PDU B 2
F405 F 0.8119(4) 1.1833(6) 0.9948(5) 0.065(4) Uani 0.500(12) 1 d PDU B 2
F406 F 0.8535(5) 1.1821(7) 0.9688(4) 0.075(4) Uani 0.500(12) 1 d PDU B 2
O501 O 0.9016(2) 1.0974(4) 1.1810(2) 0.062(3) Uani 1 1 d . . .
O502 O 0.9608(3) 1.0899(5) 1.1890(2) 0.078(3) Uani 1 1 d . . .
C501 C 0.9323(4) 1.1093(6) 1.1946(3) 0.055(4) Uani 1 1 d . . .
C502 C 0.9404(4) 1.1495(6) 1.2239(4) 0.087(4) Uani 1 1 d DU . .
F501 F 0.9100(3) 1.1730(4) 1.2264(3) 0.117(4) Uani 1 1 d DU . .
F502 F 0.9557(3) 1.1260(4) 1.2524(2) 0.106(3) Uani 1 1 d DU . .
F503 F 0.9631(3) 1.1873(4) 1.2200(3) 0.115(4) Uani 1 1 d DU . .
N1 N 1.0090(5) 0.6880(7) 0.8828(6) 0.150(10) Uani 1 1 d . . .
C1N C 0.9830(5) 0.6898(7) 0.8922(5) 0.081(5) Uani 1 1 d . . .
C2N C 0.9507(5) 0.6891(8) 0.9027(4) 0.083(5) Uani 1 1 d . . .
N2 N 0.9278(5) 0.7632(8) 0.8339(4) 0.116(6) Uani 1 1 d U . .
C3N C 0.9479(6) 0.7620(10) 0.8202(4) 0.107(6) Uani 1 1 d U . .
C4N C 0.9770(6) 0.7644(12) 0.8035(5) 0.132(7) Uani 1 1 d U . .
N3 N 0.0843(5) 0.7136(10) 0.0421(6) 0.158(10) Uani 1 1 d . . .
C5N C 0.0696(5) 0.7283(9) 0.0150(6) 0.094(6) Uani 1 1 d . . .
C6N C 0.0528(4) 0.7457(8) -0.0187(4) 0.078(5) Uani 1 1 d . . .
N4 N 0.5978(13) 0.2582(18) 0.1171(11) 0.33(2) Uani 1 1 d DU . .
C7N C 0.5869(14) 0.2993(18) 0.1230(11) 0.28(2) Uani 1 1 d DU . .
C8N C 0.5763(10) 0.3547(17) 0.1203(6) 0.24(2) Uani 1 1 d DU . .
N5 N 0.6179(10) 0.1670(15) 0.1682(9) 0.259(12) Uani 1 1 d DU . .
C9N C 0.6260(12) 0.1239(16) 0.1781(12) 0.252(12) Uani 1 1 d DU . .
C10N C 0.6473(12) 0.0766(16) 0.1916(10) 0.246(13) Uani 1 1 d DU . .
O1H O 0.5000 0.916(2) 0.7500 0.30(2) Uani 1 2 d SU . .
H1H H 0.5000 0.8810 0.7500 0.364 Uiso 1 2 d SR . .
O1W O 0.0119(7) 0.0060(11) 0.2348(6) 0.244(12) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Ag Ag -0.8971 1.1015 '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
O6 Ag1 C111 131.1(3) . .
O6 Ag1 O10 100.3(2) . 7_667
C111 Ag1 O10 108.1(3) . 7_667
O6 Ag1 O13 113.0(2) . .
C111 Ag1 O13 114.2(3) . .
O10 Ag1 O13 68.17(18) 7_667 .
O6 Ag1 C112 134.7(3) . .
C111 Ag1 C112 28.6(3) . .
O10 Ag1 C112 123.2(3) 7_667 .
O13 Ag1 C112 95.8(3) . .
O6 Ag1 Ag5 106.05(16) . .
C111 Ag1 Ag5 41.8(2) . .
O10 Ag1 Ag5 83.71(13) 7_667 .
O13 Ag1 Ag5 134.84(14) . .
C112 Ag1 Ag5 70.3(2) . .
O6 Ag1 Ag30 88.62(16) . .
C111 Ag1 Ag30 45.1(2) . .
O10 Ag1 Ag30 141.21(14) 7_667 .
O13 Ag1 Ag30 141.73(13) . .
C112 Ag1 Ag30 50.2(2) . .
Ag5 Ag1 Ag30 57.62(3) . .
C181 Ag2 O23 166.8(3) . 7_667
C181 Ag2 O18 96.3(3) . 7_667
O23 Ag2 O18 88.9(2) 7_667 7_667
C181 Ag2 Ag32 56.4(3) . .
O23 Ag2 Ag32 114.79(16) 7_667 .
O18 Ag2 Ag32 149.03(14) 7_667 .
C181 Ag2 Ag29 51.0(3) . .
O23 Ag2 Ag29 141.48(15) 7_667 .
O18 Ag2 Ag29 64.86(13) 7_667 .
Ag32 Ag2 Ag29 100.75(3) . .
C181 Ag2 Ag23 49.8(3) . .
O23 Ag2 Ag23 125.97(16) 7_667 .
O18 Ag2 Ag23 57.42(14) 7_667 .
Ag32 Ag2 Ag23 91.76(3) . .
Ag29 Ag2 Ag23 63.94(2) . .
C181 Ag2 Ag11 115.1(3) . .
O23 Ag2 Ag11 77.84(15) 7_667 .
O18 Ag2 Ag11 56.58(14) 7_667 .
Ag32 Ag2 Ag11 144.30(3) . .
Ag29 Ag2 Ag11 64.34(2) . .
Ag23 Ag2 Ag11 107.72(3) . .
C81 Ag3 C141 150.0(3) . 7_667
C81 Ag3 C142 121.3(4) . .
C141 Ag3 C142 29.1(3) 7_667 .
C81 Ag3 O19 93.3(3) . .
C141 Ag3 O19 103.8(3) 7_667 .
C142 Ag3 O19 112.6(3) . .
C81 Ag3 Ag7 45.4(2) . .
C141 Ag3 Ag7 154.6(2) 7_667 .
C142 Ag3 Ag7 154.7(3) . .
O19 Ag3 Ag7 91.26(14) . .
C81 Ag3 Ag4 45.0(3) . .
C141 Ag3 Ag4 145.5(2) 7_667 .
C142 Ag3 Ag4 132.4(2) . .
O19 Ag3 Ag4 48.28(15) . .
Ag7 Ag3 Ag4 58.49(2) . .
C81 Ag3 Ag21 147.5(3) . 7_667
C141 Ag3 Ag21 39.5(2) 7_667 7_667
C142 Ag3 Ag21 62.8(3) . 7_667
O19 Ag3 Ag21 115.54(15) . 7_667
Ag7 Ag3 Ag21 115.45(3) . 7_667
Ag4 Ag3 Ag21 158.63(3) . 7_667
C111 Ag4 C81 162.2(3) . .
C111 Ag4 O19 98.8(3) . .
C81 Ag4 O19 93.1(3) . .
C111 Ag4 C82 134.0(3) . .
C81 Ag4 C82 28.6(3) . .
O19 Ag4 C82 116.3(3) . .
C111 Ag4 Ag5 46.3(2) . .
C81 Ag4 Ag5 138.6(2) . .
O19 Ag4 Ag5 113.37(15) . .
C82 Ag4 Ag5 128.2(2) . .
C111 Ag4 Ag7 146.1(2) . .
C81 Ag4 Ag7 45.3(2) . .
O19 Ag4 Ag7 92.57(14) . .
C82 Ag4 Ag7 64.5(2) . .
Ag5 Ag4 Ag7 99.90(3) . .
C111 Ag4 Ag3 147.3(3) . .
C81 Ag4 Ag3 42.9(3) . .
O19 Ag4 Ag3 50.24(16) . .
C82 Ag4 Ag3 68.3(2) . .
Ag5 Ag4 Ag3 146.89(3) . .
Ag7 Ag4 Ag3 58.36(2) . .
C111 Ag5 C171 163.6(4) . .
C111 Ag5 Ag4 50.3(3) . .
C171 Ag5 Ag4 121.8(3) . .
C111 Ag5 Ag30 47.6(3) . .
C171 Ag5 Ag30 131.6(3) . .
Ag4 Ag5 Ag30 96.25(3) . .
C111 Ag5 Ag23 151.7(3) . .
C171 Ag5 Ag23 44.6(3) . .
Ag4 Ag5 Ag23 137.36(3) . .
Ag30 Ag5 Ag23 122.24(3) . .
C111 Ag5 Ag1 45.9(3) . .
C171 Ag5 Ag1 150.4(3) . .
Ag4 Ag5 Ag1 74.63(3) . .
Ag30 Ag5 Ag1 61.75(3) . .
Ag23 Ag5 Ag1 106.09(3) . .
C111 Ag5 Ag9 134.5(3) . .
C171 Ag5 Ag9 42.1(3) . .
Ag4 Ag5 Ag9 84.24(3) . .
Ag30 Ag5 Ag9 168.52(3) . .
Ag23 Ag5 Ag9 61.82(2) . .
Ag1 Ag5 Ag9 128.99(3) . .
C51 Ag6 C31 131.2(4) . .
C51 Ag6 O8 120.8(4) . 7_667
C31 Ag6 O8 98.8(3) . 7_667
C51 Ag6 O15 112.7(3) . 7_667
C31 Ag6 O15 100.1(3) . 7_667
O8 Ag6 O15 80.7(2) 7_667 7_667
C51 Ag6 Ag26 115.9(3) . .
C31 Ag6 Ag26 46.4(3) . .
O8 Ag6 Ag26 73.58(15) 7_667 .
O15 Ag6 Ag26 131.36(13) 7_667 .
C51 Ag6 Ag12 43.7(3) . .
C31 Ag6 Ag12 171.6(3) . .
O8 Ag6 Ag12 89.31(14) 7_667 .
O15 Ag6 Ag12 79.03(14) 7_667 .
Ag26 Ag6 Ag12 139.47(4) . .
C81 Ag7 C131 157.2(4) . .
C81 Ag7 O5 100.7(3) . 7_667
C131 Ag7 O5 101.9(3) . 7_667
C81 Ag7 C132 133.2(3) . .
C131 Ag7 C132 29.1(3) . .
O5 Ag7 C132 116.2(2) 7_667 .
C81 Ag7 Ag3 45.5(3) . .
C131 Ag7 Ag3 157.0(3) . .
O5 Ag7 Ag3 55.19(13) 7_667 .
C132 Ag7 Ag3 153.9(2) . .
C81 Ag7 Ag4 47.7(3) . .
C131 Ag7 Ag4 129.7(3) . .
O5 Ag7 Ag4 99.59(14) 7_667 .
C132 Ag7 Ag4 139.8(2) . .
Ag3 Ag7 Ag4 63.15(2) . .
C81 Ag7 Ag9 127.1(3) . .
C131 Ag7 Ag9 44.2(3) . .
O5 Ag7 Ag9 112.08(14) 7_667 .
C132 Ag7 Ag9 65.0(2) . .
Ag3 Ag7 Ag9 140.16(3) . .
Ag4 Ag7 Ag9 85.61(3) . .
C131 Ag8 C151 155.3(4) . .
C131 Ag8 C152 127.0(4) . .
C151 Ag8 C152 28.7(4) . .
C131 Ag8 O1 112.4(3) . 7_667
C151 Ag8 O1 87.5(3) . 7_667
C152 Ag8 O1 105.8(3) . 7_667
C131 Ag8 Ag9 47.9(3) . .
C151 Ag8 Ag9 149.5(3) . .
C152 Ag8 Ag9 158.9(2) . .
O1 Ag8 Ag9 93.68(13) 7_667 .
C131 Ag8 Ag10 160.7(3) . .
C151 Ag8 Ag10 40.3(3) . .
C152 Ag8 Ag10 68.8(2) . .
O1 Ag8 Ag10 67.40(12) 7_667 .
Ag9 Ag8 Ag10 113.09(3) . .
C131 Ag9 C171 162.2(4) . .
C131 Ag9 C172 137.7(4) . .
C171 Ag9 C172 28.5(3) . .
C131 Ag9 Ag8 46.6(3) . .
C171 Ag9 Ag8 151.2(3) . .
C172 Ag9 Ag8 156.6(2) . .
C131 Ag9 Ag7 45.6(2) . .
C171 Ag9 Ag7 126.2(2) . .
C172 Ag9 Ag7 128.2(2) . .
Ag8 Ag9 Ag7 72.92(3) . .
C131 Ag9 Ag23 157.0(3) . .
C171 Ag9 Ag23 40.8(3) . .
C172 Ag9 Ag23 63.0(2) . .
Ag8 Ag9 Ag23 110.45(3) . .
Ag7 Ag9 Ag23 136.98(3) . .
C131 Ag9 Ag5 135.8(2) . .
C171 Ag9 Ag5 40.1(2) . .
C172 Ag9 Ag5 63.1(2) . .
Ag8 Ag9 Ag5 134.08(3) . .
Ag7 Ag9 Ag5 90.22(3) . .
Ag23 Ag9 Ag5 55.68(2) . .
C11 Ag10 C151 170.6(4) . .
C11 Ag10 Ag11 49.9(3) . .
C151 Ag10 Ag11 138.3(3) . .
C11 Ag10 Ag25 128.9(3) . .
C151 Ag10 Ag25 52.5(3) . .
Ag11 Ag10 Ag25 95.52(3) . .
C11 Ag10 Ag29 47.1(3) . .
C151 Ag10 Ag29 135.5(3) . .
Ag11 Ag10 Ag29 68.28(3) . .
Ag25 Ag10 Ag29 161.42(3) . .
C11 Ag10 Ag8 143.0(3) . .
C151 Ag10 Ag8 44.0(3) . .
Ag11 Ag10 Ag8 112.22(3) . .
Ag25 Ag10 Ag8 79.08(3) . .
Ag29 Ag10 Ag8 98.20(3) . .
C11 Ag11 O2 157.0(3) . 7_667
C11 Ag11 O13 110.2(3) . 7_667
O2 Ag11 O13 85.7(2) 7_667 7_667
C11 Ag11 O24 98.3(3) . 7_667
O2 Ag11 O24 89.8(2) 7_667 7_667
O13 Ag11 O24 113.5(2) 7_667 7_667
C11 Ag11 Ag10 46.0(3) . .
O2 Ag11 Ag10 118.00(15) 7_667 .
O13 Ag11 Ag10 155.94(14) 7_667 .
O24 Ag11 Ag10 73.20(15) 7_667 .
C11 Ag11 Ag29 42.2(3) . .
O2 Ag11 Ag29 118.30(16) 7_667 .
O13 Ag11 Ag29 107.37(15) 7_667 .
O24 Ag11 Ag29 131.76(14) 7_667 .
Ag10 Ag11 Ag29 59.25(2) . .
C11 Ag11 Ag2 88.0(3) . .
O2 Ag11 Ag2 81.99(16) 7_667 .
O13 Ag11 Ag2 69.83(14) 7_667 .
O24 Ag11 Ag2 170.92(15) 7_667 .
Ag10 Ag11 Ag2 107.33(3) . .
Ag29 Ag11 Ag2 51.08(2) . .
C41 Ag12 C51 167.9(4) . .
C41 Ag12 Ag25 52.2(3) . .
C51 Ag12 Ag25 127.6(3) . .
C41 Ag12 Ag31 135.0(3) . .
C51 Ag12 Ag31 50.9(3) . .
Ag25 Ag12 Ag31 158.07(4) . .
C41 Ag12 Ag6 139.8(3) . .
C51 Ag12 Ag6 46.3(3) . .
Ag25 Ag12 Ag6 89.62(3) . .
Ag31 Ag12 Ag6 76.02(3) . .
C41 Ag12 Ag16 42.3(3) . 7_667
C51 Ag12 Ag16 147.8(3) . 7_667
Ag25 Ag12 Ag16 76.87(3) . 7_667
Ag31 Ag12 Ag16 98.23(4) . 7_667
Ag6 Ag12 Ag16 126.44(4) . 7_667
C71 Ag13 O25 163.6(3) . 7_667
C71 Ag13 Ag19 55.4(3) . .
O25 Ag13 Ag19 139.97(18) 7_667 .
C71 Ag13 Ag22 54.8(3) . .
O25 Ag13 Ag22 111.30(18) 7_667 .
Ag19 Ag13 Ag22 108.50(4) . .
C71 Ag13 Ag27 47.1(3) . .
O25 Ag13 Ag27 138.95(18) 7_667 .
Ag19 Ag13 Ag27 59.84(4) . .
Ag22 Ag13 Ag27 63.26(3) . .
C71 Ag13 Ag32 115.5(3) . 7_667
O25 Ag13 Ag32 48.87(17) 7_667 7_667
Ag19 Ag13 Ag32 170.78(5) . 7_667
Ag22 Ag13 Ag32 63.15(3) . 7_667
Ag27 Ag13 Ag32 116.12(4) . 7_667
C121 Ag14 C92 118.0(7) . .
C121 Ag14 C91 150.4(4) . .
C92 Ag14 C91 32.4(7) . .
C121 Ag14 O21 107.6(3) . .
C92 Ag14 O21 111.9(7) . .
C91 Ag14 O21 90.1(4) . .
C121 Ag14 O22 105.2(3) . .
C92 Ag14 O22 128.4(7) . .
C91 Ag14 O22 101.7(3) . .
O21 Ag14 O22 77.3(2) . .
C121 Ag14 C2 129.8(9) . .
C92 Ag14 C2 15.2(9) . .
C91 Ag14 C2 22.7(9) . .
O21 Ag14 C2 111.3(8) . .
O22 Ag14 C2 113.2(8) . .
C121 Ag14 Ag28 50.4(3) . .
C92 Ag14 Ag28 132.0(7) . .
C91 Ag14 Ag28 137.9(3) . .
O21 Ag14 Ag28 57.44(17) . .
O22 Ag14 Ag28 96.74(14) . .
C2 Ag14 Ag28 145.5(8) . .
C121 Ag14 Ag30 48.7(3) . .
C92 Ag14 Ag30 143.2(7) . .
C91 Ag14 Ag30 149.6(3) . .
O21 Ag14 Ag30 104.86(15) . .
O22 Ag14 Ag30 57.79(15) . .
C2 Ag14 Ag30 139.6(8) . .
Ag28 Ag14 Ag30 71.00(4) . .
C121 Ag14 Ag20 127.9(3) . .
C92 Ag14 Ag20 56.0(7) . .
C91 Ag14 Ag20 45.1(3) . .
O21 Ag14 Ag20 56.30(15) . .
O22 Ag14 Ag20 116.02(15) . .
C2 Ag14 Ag20 59.4(8) . .
Ag28 Ag14 Ag20 92.80(4) . .
Ag30 Ag14 Ag20 160.62(4) . .
C191 Ag15 C61 165.8(5) . .
C191 Ag15 C62 137.0(5) . .
C61 Ag15 C62 28.9(4) . .
C191 Ag15 Ag31 49.0(4) . .
C61 Ag15 Ag31 139.5(3) . .
C62 Ag15 Ag31 149.8(2) . .
C191 Ag15 Ag18 46.1(4) . .
C61 Ag15 Ag18 143.8(3) . .
C62 Ag15 Ag18 147.9(2) . .
Ag31 Ag15 Ag18 61.69(4) . .
C191 Ag15 Ag27 148.9(4) . .
C61 Ag15 Ag27 42.1(3) . .
C62 Ag15 Ag27 65.7(3) . .
Ag31 Ag15 Ag27 126.16(4) . .
Ag18 Ag15 Ag27 102.85(4) . .
C191 Ag15 Ag26 147.0(4) . .
C61 Ag15 Ag26 40.3(3) . .
C62 Ag15 Ag26 64.1(2) . .
Ag31 Ag15 Ag26 99.42(4) . .
Ag18 Ag15 Ag26 134.62(4) . .
Ag27 Ag15 Ag26 53.00(2) . .
C91 Ag16 C41 163.1(4) . 7_667
C91 Ag16 C42 134.3(4) . 7_667
C41 Ag16 C42 29.7(4) 7_667 7_667
C91 Ag16 O12 113.8(3) . .
C41 Ag16 O12 81.6(3) 7_667 .
C42 Ag16 O12 101.6(3) 7_667 .
C91 Ag16 Ag20 46.3(4) . .
C41 Ag16 Ag20 143.5(3) 7_667 .
C42 Ag16 Ag20 157.9(3) 7_667 .
O12 Ag16 Ag20 95.10(15) . .
C91 Ag16 Ag12 153.8(4) . 7_667
C41 Ag16 Ag12 38.5(3) 7_667 7_667
C42 Ag16 Ag12 67.9(3) 7_667 7_667
O12 Ag16 Ag12 64.41(14) . 7_667
Ag20 Ag16 Ag12 107.65(5) . 7_667
C101 Ag17 C161 167.3(6) . .
C101 Ag17 Ag28 124.7(5) . .
C161 Ag17 Ag28 49.5(4) . .
C101 Ag17 Ag19 141.8(5) . 7_667
C161 Ag17 Ag19 48.8(4) . 7_667
Ag28 Ag17 Ag19 91.44(5) . 7_667
C101 Ag17 Ag18 42.4(5) . 7_667
C161 Ag17 Ag18 150.2(4) . 7_667
Ag28 Ag17 Ag18 138.07(5) . 7_667
Ag19 Ag17 Ag18 103.33(5) 7_667 7_667
C101 Ag17 Ag20 41.2(5) . .
C161 Ag17 Ag20 137.4(4) . .
Ag28 Ag17 Ag20 88.30(4) . .
Ag19 Ag17 Ag20 146.59(6) 7_667 .
Ag18 Ag17 Ag20 58.18(4) 7_667 .
C101 Ag18 C191 164.8(5) 7_667 .
C101 Ag18 Ag15 148.7(4) 7_667 .
C191 Ag18 Ag15 43.6(3) . .
C101 Ag18 Ag31 141.0(4) 7_667 .
C191 Ag18 Ag31 46.3(4) . .
Ag15 Ag18 Ag31 57.30(3) . .
C101 Ag18 Ag20 44.6(4) 7_667 7_667
C191 Ag18 Ag20 139.7(4) . 7_667
Ag15 Ag18 Ag20 136.74(4) . 7_667
Ag31 Ag18 Ag20 96.45(5) . 7_667
C101 Ag18 Ag17 39.9(4) 7_667 7_667
C191 Ag18 Ag17 151.3(3) . 7_667
Ag15 Ag18 Ag17 108.95(5) . 7_667
Ag31 Ag18 Ag17 134.22(4) . 7_667
Ag20 Ag18 Ag17 62.82(4) 7_667 7_667
C161 Ag19 O502 115.7(5) 7_667 .
C161 Ag19 C71 132.0(5) 7_667 .
O502 Ag19 C71 110.8(4) . .
C161 Ag19 Ag13 88.1(4) 7_667 .
O502 Ag19 Ag13 156.2(3) . .
C71 Ag19 Ag13 45.7(2) . .
C161 Ag19 Ag17 44.2(4) 7_667 7_667
O502 Ag19 Ag17 89.4(2) . 7_667
C71 Ag19 Ag17 148.7(2) . 7_667
Ag13 Ag19 Ag17 110.42(6) . 7_667
C161 Ag19 Ag27 131.9(4) 7_667 .
O502 Ag19 Ag27 96.5(3) . .
C71 Ag19 Ag27 49.6(2) . .
Ag13 Ag19 Ag27 65.97(4) . .
Ag17 Ag19 Ag27 106.28(5) 7_667 .
C101 Ag20 C91 159.0(6) . .
C101 Ag20 O303 90.5(6) . 7_667
C91 Ag20 O303 108.8(6) . 7_667
C101 Ag20 C102 27.3(4) . .
C91 Ag20 C102 144.6(5) . .
O303 Ag20 C102 82.6(7) 7_667 .
C101 Ag20 O302 102.7(8) . 7_667
C91 Ag20 O302 98.2(8) . 7_667
O303 Ag20 O302 20.8(6) 7_667 7_667
C102 Ag20 O302 101.1(8) . 7_667
C101 Ag20 C92 132.2(7) . .
C91 Ag20 C92 28.3(6) . .
O303 Ag20 C92 124.2(7) 7_667 .
C102 Ag20 C92 117.8(7) . .
O302 Ag20 C92 121.2(9) 7_667 .
C101 Ag20 Ag16 153.3(4) . .
C91 Ag20 Ag16 43.6(4) . .
O303 Ag20 Ag16 80.3(5) 7_667 .
C102 Ag20 Ag16 162.9(4) . .
O302 Ag20 Ag16 62.3(7) 7_667 .
C92 Ag20 Ag16 72.0(5) . .
C101 Ag20 Ag18 43.3(4) . 7_667
C91 Ag20 Ag18 155.8(4) . 7_667
O303 Ag20 Ag18 59.3(4) 7_667 7_667
C102 Ag20 Ag18 58.7(4) . 7_667
O302 Ag20 Ag18 63.2(6) 7_667 7_667
C92 Ag20 Ag18 175.4(6) . 7_667
Ag16 Ag20 Ag18 112.17(6) . 7_667
C101 Ag20 Ag14 117.1(4) . .
C91 Ag20 Ag14 46.5(3) . .
O303 Ag20 Ag14 150.2(5) 7_667 .
C102 Ag20 Ag14 127.1(4) . .
O302 Ag20 Ag14 131.4(7) 7_667 .
C92 Ag20 Ag14 44.4(4) . .
Ag16 Ag20 Ag14 69.90(4) . .
Ag18 Ag20 Ag14 134.39(4) 7_667 .
C101 Ag20 Ag17 37.7(4) . .
C91 Ag20 Ag17 129.8(3) . .
O303 Ag20 Ag17 118.1(4) 7_667 .
C102 Ag20 Ag17 62.2(3) . .
O302 Ag20 Ag17 119.6(6) 7_667 .
C92 Ag20 Ag17 117.1(5) . .
Ag16 Ag20 Ag17 127.88(4) . .
Ag18 Ag20 Ag17 59.00(4) 7_667 .
Ag14 Ag20 Ag17 83.29(4) . .
C141 Ag21 C31 162.1(4) . 7_667
C141 Ag21 C32 132.5(3) . .
C31 Ag21 C32 29.6(3) 7_667 .
C141 Ag21 O7 100.7(3) . .
C31 Ag21 O7 86.2(3) 7_667 .
C32 Ag21 O7 100.1(3) . .
C141 Ag21 Ag24 47.5(2) . .
C31 Ag21 Ag24 150.0(3) 7_667 .
C32 Ag21 Ag24 175.2(2) . .
O7 Ag21 Ag24 75.61(13) . .
C141 Ag21 Ag26 155.5(2) . 7_667
C31 Ag21 Ag26 39.8(3) 7_667 7_667
C32 Ag21 Ag26 67.0(3) . 7_667
O7 Ag21 Ag26 87.67(13) . 7_667
Ag24 Ag21 Ag26 114.61(3) . 7_667
C141 Ag21 Ag3 42.4(2) . 7_667
C31 Ag21 Ag3 124.6(3) 7_667 7_667
C32 Ag21 Ag3 101.3(3) . 7_667
O7 Ag21 Ag3 80.10(13) . 7_667
Ag24 Ag21 Ag3 75.96(3) . 7_667
Ag26 Ag21 Ag3 161.41(3) 7_667 7_667
C21 Ag22 C71 142.9(4) 7_667 .
C21 Ag22 O402 112.5(3) 7_667 .
C71 Ag22 O402 100.4(3) . .
C21 Ag22 Ag13 104.7(3) 7_667 .
C71 Ag22 Ag13 45.6(2) . .
O402 Ag22 Ag13 142.71(18) . .
C21 Ag22 Ag27 151.1(3) 7_667 .
C71 Ag22 Ag27 47.1(2) . .
O402 Ag22 Ag27 82.02(18) . .
Ag13 Ag22 Ag27 63.64(3) . .
C21 Ag22 Ag32 40.9(3) 7_667 7_667
C71 Ag22 Ag32 108.1(2) . 7_667
O402 Ag22 Ag32 151.49(19) . 7_667
Ag13 Ag22 Ag32 64.53(3) . 7_667
Ag27 Ag22 Ag32 117.54(3) . 7_667
C171 Ag23 C181 165.9(3) . .
C171 Ag23 O14 102.3(3) . .
C181 Ag23 O14 87.2(3) . .
C171 Ag23 C182 137.7(3) . .
C181 Ag23 C182 28.2(3) . .
O14 Ag23 C182 108.1(3) . .
C171 Ag23 Ag2 150.6(3) . .
C181 Ag23 Ag2 43.3(2) . .
O14 Ag23 Ag2 55.33(14) . .
C182 Ag23 Ag2 71.6(2) . .
C171 Ag23 Ag5 44.3(3) . .
C181 Ag23 Ag5 146.5(2) . .
O14 Ag23 Ag5 59.29(14) . .
C182 Ag23 Ag5 158.9(2) . .
Ag2 Ag23 Ag5 107.92(3) . .
C171 Ag23 Ag29 136.1(3) . .
C181 Ag23 Ag29 45.9(2) . .
O14 Ag23 Ag29 110.26(14) . .
C182 Ag23 Ag29 56.2(2) . .
Ag2 Ag23 Ag29 55.58(2) . .
Ag5 Ag23 Ag29 141.65(3) . .
C171 Ag23 Ag9 42.5(3) . .
C181 Ag23 Ag9 142.1(2) . .
O14 Ag23 Ag9 113.72(15) . .
C182 Ag23 Ag9 136.2(2) . .
Ag2 Ag23 Ag9 123.77(3) . .
Ag5 Ag23 Ag9 62.50(2) . .
Ag29 Ag23 Ag9 96.27(3) . .
C141 Ag24 C21 150.7(4) . .
C141 Ag24 O20 104.5(3) . 7_667
C21 Ag24 O20 100.3(3) . 7_667
C141 Ag24 Ag21 47.1(2) . .
C21 Ag24 Ag21 131.7(3) . .
O20 Ag24 Ag21 115.49(14) 7_667 .
C141 Ag24 Ag32 166.8(2) . .
C21 Ag24 Ag32 42.5(3) . .
O20 Ag24 Ag32 65.42(15) 7_667 .
Ag21 Ag24 Ag32 127.78(3) . .
C41 Ag25 C151 120.2(4) . .
C41 Ag25 O15 125.6(3) . 7_667
C151 Ag25 O15 91.0(3) . 7_667
C41 Ag25 O24 98.7(3) . 7_667
C151 Ag25 O24 116.2(3) . 7_667
O15 Ag25 O24 105.70(19) 7_667 7_667
C41 Ag25 Ag12 44.8(3) . .
C151 Ag25 Ag12 123.7(3) . .
O15 Ag25 Ag12 81.02(14) 7_667 .
O24 Ag25 Ag12 119.62(15) 7_667 .
C41 Ag25 Ag10 121.9(3) . .
C151 Ag25 Ag10 45.1(3) . .
O15 Ag25 Ag10 111.78(15) 7_667 .
O24 Ag25 Ag10 72.02(15) 7_667 .
Ag12 Ag25 Ag10 160.79(4) . .
C31 Ag26 C61 161.9(4) . .
C31 Ag26 Ag27 150.0(3) . .
C61 Ag26 Ag27 48.1(3) . .
C31 Ag26 Ag6 51.1(2) . .
C61 Ag26 Ag6 130.7(3) . .
Ag27 Ag26 Ag6 117.63(4) . .
C31 Ag26 Ag15 134.0(2) . .
C61 Ag26 Ag15 41.9(3) . .
Ag27 Ag26 Ag15 62.65(3) . .
Ag6 Ag26 Ag15 88.83(3) . .
C31 Ag26 Ag21 43.5(2) . 7_667
C61 Ag26 Ag21 146.3(3) . 7_667
Ag27 Ag26 Ag21 113.28(3) . 7_667
Ag6 Ag26 Ag21 81.58(3) . 7_667
Ag15 Ag26 Ag21 166.14(4) . 7_667
C61 Ag27 C71 141.9(4) . .
C61 Ag27 O27 123.4(3) . 7_667
C71 Ag27 O27 93.1(3) . 7_667
C61 Ag27 Ag26 47.2(3) . .
C71 Ag27 Ag26 143.4(3) . .
O27 Ag27 Ag26 101.06(19) 7_667 .
C61 Ag27 Ag19 134.7(3) . .
C71 Ag27 Ag19 50.7(3) . .
O27 Ag27 Ag19 61.50(18) 7_667 .
Ag26 Ag27 Ag19 161.21(4) . .
C61 Ag27 Ag22 120.3(3) . .
C71 Ag27 Ag22 47.8(3) . .
O27 Ag27 Ag22 106.05(19) 7_667 .
Ag26 Ag27 Ag22 95.69(3) . .
Ag19 Ag27 Ag22 96.03(3) . .
C61 Ag27 Ag13 171.1(3) . .
C71 Ag27 Ag13 40.4(2) . .
O27 Ag27 Ag13 58.6(2) 7_667 .
Ag26 Ag27 Ag13 124.73(4) . .
Ag19 Ag27 Ag13 54.19(4) . .
Ag22 Ag27 Ag13 53.10(3) . .
C61 Ag27 Ag15 43.0(3) . .
C71 Ag27 Ag15 151.6(3) . .
O27 Ag27 Ag15 83.4(2) 7_667 .
Ag26 Ag27 Ag15 64.35(3) . .
Ag19 Ag27 Ag15 104.42(4) . .
Ag22 Ag27 Ag15 159.54(4) . .
Ag13 Ag27 Ag15 141.57(4) . .
C121 Ag28 C161 155.4(5) . .
C121 Ag28 C162 140.5(5) . .
C161 Ag28 C162 28.3(5) . .
C121 Ag28 O21 102.6(4) . .
C161 Ag28 O21 92.9(4) . .
C162 Ag28 O21 116.7(3) . .
C121 Ag28 Ag14 48.6(3) . .
C161 Ag28 Ag14 140.6(4) . .
C162 Ag28 Ag14 168.9(3) . .
O21 Ag28 Ag14 54.23(14) . .
C121 Ag28 Ag17 129.2(3) . .
C161 Ag28 Ag17 45.4(4) . .
C162 Ag28 Ag17 73.4(3) . .
O21 Ag28 Ag17 59.78(15) . .
Ag14 Ag28 Ag17 95.61(4) . .
C181 Ag29 C11 137.7(4) . .
C181 Ag29 O202 112.0(3) . .
C11 Ag29 O202 106.5(3) . .
C181 Ag29 C12 118.7(3) . .
C11 Ag29 C12 28.1(3) . .
O202 Ag29 C12 108.1(2) . .
C181 Ag29 Ag2 46.0(2) . .
C11 Ag29 Ag2 99.1(2) . .
O202 Ag29 Ag2 153.90(18) . .
C12 Ag29 Ag2 96.71(18) . .
C181 Ag29 Ag10 156.9(2) . .
C11 Ag29 Ag10 41.9(3) . .
O202 Ag29 Ag10 83.70(19) . .
C12 Ag29 Ag10 68.4(2) . .
Ag2 Ag29 Ag10 113.69(3) . .
C181 Ag29 Ag23 47.7(2) . .
C11 Ag29 Ag23 145.1(2) . .
O202 Ag29 Ag23 94.74(17) . .
C12 Ag29 Ag23 157.11(18) . .
Ag2 Ag29 Ag23 60.49(2) . .
Ag10 Ag29 Ag23 116.85(3) . .
C181 Ag29 Ag11 110.4(2) . .
C11 Ag29 Ag11 40.7(2) . .
O202 Ag29 Ag11 136.14(19) . .
C12 Ag29 Ag11 58.4(2) . .
Ag2 Ag29 Ag11 64.58(2) . .
Ag10 Ag29 Ag11 52.47(2) . .
Ag23 Ag29 Ag11 105.59(3) . .
C121 Ag30 C111 152.6(4) . .
C121 Ag30 O26 89.7(3) . .
C111 Ag30 O26 113.2(3) . .
C121 Ag30 C112 136.8(4) . .
C111 Ag30 C112 29.1(3) . .
O26 Ag30 C112 132.5(3) . .
C121 Ag30 C122 28.1(4) . .
C111 Ag30 C122 125.6(4) . .
O26 Ag30 C122 105.7(3) . .
C112 Ag30 C122 120.6(3) . .
C121 Ag30 Ag14 45.5(3) . .
C111 Ag30 Ag14 146.8(2) . .
O26 Ag30 Ag14 83.56(16) . .
C112 Ag30 Ag14 119.1(2) . .
C122 Ag30 Ag14 71.4(3) . .
C121 Ag30 Ag5 135.0(3) . .
C111 Ag30 Ag5 43.5(2) . .
O26 Ag30 Ag5 79.79(16) . .
C112 Ag30 Ag5 72.6(2) . .
C122 Ag30 Ag5 114.5(3) . .
Ag14 Ag30 Ag5 163.30(4) . .
C121 Ag30 Ag1 160.4(3) . .
C111 Ag30 Ag1 45.3(2) . .
O26 Ag30 Ag1 81.48(16) . .
C112 Ag30 Ag1 51.4(2) . .
C122 Ag30 Ag1 170.8(3) . .
Ag14 Ag30 Ag1 115.63(4) . .
Ag5 Ag30 Ag1 60.62(2) . .
C191 Ag31 C51 144.0(5) . .
C191 Ag31 O28 95.2(4) . 7_667
C51 Ag31 O28 96.6(3) . 7_667
C191 Ag31 O301 109.1(5) . .
C51 Ag31 O301 100.2(4) . .
O28 Ag31 O301 105.2(4) 7_667 .
C191 Ag31 C52 120.8(5) . .
C51 Ag31 C52 27.2(4) . .
O28 Ag31 C52 119.3(3) 7_667 .
O301 Ag31 C52 105.9(4) . .
C191 Ag31 Ag15 45.6(3) . .
C51 Ag31 Ag15 106.6(3) . .
O28 Ag31 Ag15 73.7(2) 7_667 .
O301 Ag31 Ag15 153.2(3) . .
C52 Ag31 Ag15 97.3(3) . .
C191 Ag31 Ag12 165.7(4) . .
C51 Ag31 Ag12 44.1(3) . .
O28 Ag31 Ag12 70.6(2) 7_667 .
O301 Ag31 Ag12 73.9(3) . .
C52 Ag31 Ag12 70.0(3) . .
Ag15 Ag31 Ag12 127.98(4) . .
C191 Ag31 Ag18 45.7(4) . .
C51 Ag31 Ag18 151.5(3) . .
O28 Ag31 Ag18 56.11(19) 7_667 .
O301 Ag31 Ag18 95.6(3) . .
C52 Ag31 Ag18 158.2(3) . .
Ag15 Ag31 Ag18 61.01(4) . .
Ag12 Ag31 Ag18 120.75(4) . .
C21 Ag32 C181 125.7(3) . .
C21 Ag32 O25 136.9(3) . .
C181 Ag32 O25 86.8(3) . .
C21 Ag32 Ag2 134.4(3) . .
C181 Ag32 Ag2 46.4(2) . .
O25 Ag32 Ag2 87.94(16) . .
C21 Ag32 Ag24 46.4(3) . .
C181 Ag32 Ag24 135.2(2) . .
O25 Ag32 Ag24 130.27(15) . .
Ag2 Ag32 Ag24 103.16(4) . .
C21 Ag32 Ag22 45.2(3) . 7_667
C181 Ag32 Ag22 147.5(2) . 7_667
O25 Ag32 Ag22 91.90(16) . 7_667
Ag2 Ag32 Ag22 166.08(4) . 7_667
Ag24 Ag32 Ag22 66.63(3) . 7_667
C21 Ag32 Ag13 96.9(3) . 7_667
C181 Ag32 Ag13 116.2(2) . 7_667
O25 Ag32 Ag13 40.10(15) . 7_667
Ag2 Ag32 Ag13 127.83(3) . 7_667
Ag24 Ag32 Ag13 108.55(3) . 7_667
Ag22 Ag32 Ag13 52.31(3) 7_667 7_667
O2 Mn1 O16 104.4(3) . .
O2 Mn1 O23 83.4(2) . 7_667
O16 Mn1 O23 165.7(3) . 7_667
O2 Mn1 O6 93.4(3) . .
O16 Mn1 O6 82.4(3) . .
O23 Mn1 O6 109.4(3) 7_667 .
O2 Mn1 O11 169.6(3) . .
O16 Mn1 O11 84.8(3) . .
O23 Mn1 O11 88.7(2) 7_667 .
O6 Mn1 O11 82.8(3) . .
O2 Mn1 O3 85.9(3) . .
O16 Mn1 O3 84.6(2) . .
O23 Mn1 O3 84.0(2) 7_667 .
O6 Mn1 O3 166.3(3) . .
O11 Mn1 O3 100.1(3) . .
O2 Mn1 Mn2 42.83(17) . .
O16 Mn1 Mn2 147.0(2) . .
O23 Mn1 Mn2 41.22(18) 7_667 .
O6 Mn1 Mn2 99.7(2) . .
O11 Mn1 Mn2 128.12(18) . .
O3 Mn1 Mn2 89.05(19) . .
O2 Mn1 Mo2 151.13(18) . .
O16 Mn1 Mo2 47.06(19) . .
O23 Mn1 Mo2 123.61(18) 7_667 .
O6 Mn1 Mo2 87.1(2) . .
O11 Mn1 Mo2 38.73(18) . .
O3 Mn1 Mo2 87.04(19) . .
Mn2 Mn1 Mo2 164.74(5) . .
O2 Mn1 Mo3 94.34(18) . .
O16 Mn1 Mo3 44.40(18) . .
O23 Mn1 Mo3 148.35(19) 7_667 .
O6 Mn1 Mo3 39.00(19) . .
O11 Mn1 Mo3 88.83(17) . .
O3 Mn1 Mo3 127.40(17) . .
Mn2 Mn1 Mo3 124.93(5) . .
Mo2 Mn1 Mo3 68.33(3) . .
O2 Mn1 Mo7 92.03(18) . 7_667
O16 Mn1 Mo7 122.34(19) . 7_667
O23 Mn1 Mo7 44.40(18) 7_667 7_667
O6 Mn1 Mo7 152.30(19) . 7_667
O11 Mn1 Mo7 87.01(17) . 7_667
O3 Mn1 Mo7 41.28(16) . 7_667
Mn2 Mn1 Mo7 67.02(3) . 7_667
Mo2 Mn1 Mo7 100.88(4) . 7_667
Mo3 Mn1 Mo7 166.51(5) . 7_667
O2 Mn1 Mo5 94.56(19) . .
O16 Mn1 Mo5 41.19(18) . .
O23 Mn1 Mo5 127.39(19) 7_667 .
O6 Mn1 Mo5 123.14(19) . .
O11 Mn1 Mo5 95.64(19) . .
O3 Mn1 Mo5 43.51(17) . .
Mn2 Mn1 Mo5 122.92(5) . .
Mo2 Mn1 Mo5 61.93(3) . .
Mo3 Mn1 Mo5 84.25(4) . .
Mo7 Mn1 Mo5 83.39(4) 7_667 .
O2 Mn1 Mo1 130.46(19) . .
O16 Mn1 Mo1 90.98(19) . .
O23 Mn1 Mo1 92.94(18) 7_667 .
O6 Mn1 Mo1 41.62(18) . .
O11 Mn1 Mo1 42.99(18) . .
O3 Mn1 Mo1 143.06(18) . .
Mn2 Mn1 Mo1 112.52(4) . .
Mo2 Mn1 Mo1 64.13(3) . .
Mo3 Mn1 Mo1 64.67(3) . .
Mo7 Mn1 Mo1 118.97(4) 7_667 .
Mo5 Mn1 Mo1 124.53(5) . .
O23 Mn2 O23 180.0(3) . 7_667
O23 Mn2 O2 81.5(2) . 7_667
O23 Mn2 O2 98.5(2) 7_667 7_667
O23 Mn2 O2 98.5(2) . .
O23 Mn2 O2 81.5(2) 7_667 .
O2 Mn2 O2 180.0(3) 7_667 .
O23 Mn2 O10 98.6(2) . .
O23 Mn2 O10 81.4(2) 7_667 .
O2 Mn2 O10 101.5(2) 7_667 .
O2 Mn2 O10 78.5(2) . .
O23 Mn2 O10 81.4(2) . 7_667
O23 Mn2 O10 98.6(2) 7_667 7_667
O2 Mn2 O10 78.5(2) 7_667 7_667
O2 Mn2 O10 101.5(2) . 7_667
O10 Mn2 O10 180.0(2) . 7_667
O23 Mn2 Mn1 41.27(16) . 7_667
O23 Mn2 Mn1 138.73(16) 7_667 7_667
O2 Mn2 Mn1 40.84(17) 7_667 7_667
O2 Mn2 Mn1 139.16(17) . 7_667
O10 Mn2 Mn1 97.65(16) . 7_667
O10 Mn2 Mn1 82.35(16) 7_667 7_667
O23 Mn2 Mn1 138.73(16) . .
O23 Mn2 Mn1 41.27(16) 7_667 .
O2 Mn2 Mn1 139.16(17) 7_667 .
O2 Mn2 Mn1 40.84(17) . .
O10 Mn2 Mn1 82.35(16) . .
O10 Mn2 Mn1 97.65(16) 7_667 .
Mn1 Mn2 Mn1 180.000(1) 7_667 .
O23 Mn2 Mo6 93.67(17) . .
O23 Mn2 Mo6 86.33(17) 7_667 .
O2 Mn2 Mo6 134.11(18) 7_667 .
O2 Mn2 Mo6 45.89(18) . .
O10 Mn2 Mo6 33.81(14) . .
O10 Mn2 Mo6 146.19(14) 7_667 .
Mn1 Mn2 Mo6 115.51(3) 7_667 .
Mn1 Mn2 Mo6 64.49(3) . .
O23 Mn2 Mo6 86.33(17) . 7_667
O23 Mn2 Mo6 93.67(17) 7_667 7_667
O2 Mn2 Mo6 45.89(18) 7_667 7_667
O2 Mn2 Mo6 134.11(18) . 7_667
O10 Mn2 Mo6 146.19(14) . 7_667
O10 Mn2 Mo6 33.81(14) 7_667 7_667
Mn1 Mn2 Mo6 64.49(3) 7_667 7_667
Mn1 Mn2 Mo6 115.51(3) . 7_667
Mo6 Mn2 Mo6 180.000(1) . 7_667
O26 Mo1 O14 103.1(3) . .
O26 Mo1 O25 102.9(3) . .
O14 Mo1 O25 104.1(3) . .
O26 Mo1 O4 88.4(3) . .
O14 Mo1 O4 153.7(3) . .
O25 Mo1 O4 96.0(3) . .
O26 Mo1 O6 100.0(3) . .
O14 Mo1 O6 81.5(3) . .
O25 Mo1 O6 154.3(3) . .
O4 Mo1 O6 73.1(2) . .
O26 Mo1 O11 157.7(3) . .
O14 Mo1 O11 95.2(3) . .
O25 Mo1 O11 84.5(3) . .
O4 Mo1 O11 69.8(2) . .
O6 Mo1 O11 69.9(2) . .
O26 Mo1 Mn1 135.1(2) . .
O14 Mo1 Mn1 80.6(2) . .
O25 Mo1 Mn1 119.8(2) . .
O4 Mo1 Mn1 74.74(16) . .
O6 Mo1 Mn1 35.45(15) . .
O11 Mo1 Mn1 35.85(15) . .
O17 Mo2 O8 101.7(3) . .
O17 Mo2 O7 103.0(3) . .
O8 Mo2 O7 98.6(3) . .
O17 Mo2 O11 93.6(3) . .
O8 Mo2 O11 154.0(3) . .
O7 Mo2 O11 98.1(3) . .
O17 Mo2 O4 105.1(3) . .
O8 Mo2 O4 79.3(3) . .
O7 Mo2 O4 151.7(3) . .
O11 Mo2 O4 76.5(2) . .
O17 Mo2 O16 166.9(3) . .
O8 Mo2 O16 91.4(2) . .
O7 Mo2 O16 75.2(2) . .
O11 Mo2 O16 74.0(2) . .
O4 Mo2 O16 76.6(2) . .
O17 Mo2 Mn1 129.4(2) . .
O8 Mo2 Mn1 128.0(2) . .
O7 Mo2 Mn1 80.43(19) . .
O11 Mo2 Mn1 37.17(17) . .
O4 Mo2 Mn1 78.96(18) . .
O16 Mo2 Mn1 37.65(15) . .
O24 Mo3 O22 104.4(3) . .
O24 Mo3 O12 104.1(3) . .
O22 Mo3 O12 102.6(3) . .
O24 Mo3 O6 103.8(3) . .
O22 Mo3 O6 87.9(3) . .
O12 Mo3 O6 146.5(3) . .
O24 Mo3 O16 86.9(3) . .
O22 Mo3 O16 158.2(2) . .
O12 Mo3 O16 92.2(2) . .
O6 Mo3 O16 71.1(2) . .
O24 Mo3 O4 159.4(3) . .
O22 Mo3 O4 95.7(3) . .
O12 Mo3 O4 74.8(2) . .
O6 Mo3 O4 72.6(2) . .
O16 Mo3 O4 72.7(2) . .
O24 Mo3 Mn1 90.9(2) . .
O22 Mo3 Mn1 123.62(19) . .
O12 Mo3 Mn1 125.91(19) . .
O6 Mo3 Mn1 35.78(17) . .
O16 Mo3 Mn1 36.19(16) . .
O4 Mo3 Mn1 74.27(15) . .
O28 Mo4 O27 104.5(4) . .
O28 Mo4 O21 104.4(3) . .
O27 Mo4 O21 102.9(3) . .
O28 Mo4 O8 92.2(3) . .
O27 Mo4 O8 87.3(3) . .
O21 Mo4 O8 157.3(3) . .
O28 Mo4 O12 90.3(3) . .
O27 Mo4 O12 157.4(3) . .
O21 Mo4 O12 89.4(3) . .
O8 Mo4 O12 75.0(2) . .
O28 Mo4 O4 156.1(3) . .
O27 Mo4 O4 90.1(3) . .
O21 Mo4 O4 90.3(3) . .
O8 Mo4 O4 69.2(2) . .
O12 Mo4 O4 70.8(2) . .
O5 Mo5 O15 105.2(3) . .
O5 Mo5 O1 100.6(3) . .
O15 Mo5 O1 101.1(3) . .
O5 Mo5 O7 91.6(3) . .
O15 Mo5 O7 99.7(3) . .
O1 Mo5 O7 152.1(2) . .
O5 Mo5 O16 161.0(2) . .
O15 Mo5 O16 90.0(3) . .
O1 Mo5 O16 87.1(2) . .
O7 Mo5 O16 74.5(2) . .
O5 Mo5 O3 93.3(2) . .
O15 Mo5 O3 161.5(3) . .
O1 Mo5 O3 75.4(2) . .
O7 Mo5 O3 78.8(2) . .
O16 Mo5 O3 71.7(2) . .
O5 Mo5 Mn1 129.4(2) . .
O15 Mo5 Mn1 125.0(2) . .
O1 Mo5 Mn1 77.35(18) . .
O7 Mo5 Mn1 75.52(17) . .
O16 Mo5 Mn1 35.25(15) . .
O3 Mo5 Mn1 36.54(15) . .
O18 Mo6 O9 104.7(3) . .
O18 Mo6 O10 105.7(3) . .
O9 Mo6 O10 98.8(3) . .
O18 Mo6 O1 96.8(3) . .
O9 Mo6 O1 94.7(3) . .
O10 Mo6 O1 149.8(2) . .
O18 Mo6 O3 153.6(3) . .
O9 Mo6 O3 100.7(2) . .
O10 Mo6 O3 77.1(2) . .
O1 Mo6 O3 73.9(2) . .
O18 Mo6 O2 85.2(3) . .
O9 Mo6 O2 170.0(2) . .
O10 Mo6 O2 77.1(2) . .
O1 Mo6 O2 85.1(2) . .
O3 Mo6 O2 69.7(2) . .
O18 Mo6 Mn2 89.2(2) . .
O9 Mo6 Mn2 139.75(19) . .
O10 Mo6 Mn2 41.00(17) . .
O1 Mo6 Mn2 121.41(17) . .
O3 Mo6 Mn2 75.71(15) . .
O2 Mo6 Mn2 37.24(14) . .
O20 Mo7 O19 104.9(3) . .
O20 Mo7 O13 104.7(3) . .
O19 Mo7 O13 104.1(3) . .
O20 Mo7 O3 97.0(3) . 7_667
O19 Mo7 O3 88.9(2) . 7_667
O13 Mo7 O3 150.6(3) . 7_667
O20 Mo7 O23 88.5(3) . .
O19 Mo7 O23 157.4(2) . .
O13 Mo7 O23 89.6(2) . .
O3 Mo7 O23 71.2(2) 7_667 .
O20 Mo7 O10 159.0(2) . 7_667
O19 Mo7 O10 91.6(2) . 7_667
O13 Mo7 O10 83.2(2) . 7_667
O3 Mo7 O10 70.1(2) 7_667 7_667
O23 Mo7 O10 72.0(2) . 7_667
O20 Mo7 Mn1 86.09(19) . 7_667
O19 Mo7 Mn1 125.11(19) . 7_667
O13 Mo7 Mn1 125.15(19) . 7_667
O3 Mo7 Mn1 36.27(16) 7_667 7_667
O23 Mo7 Mn1 36.20(14) . 7_667
O10 Mo7 Mn1 73.72(14) 7_667 7_667
Mo5 O1 Mo6 112.6(3) . .
Mo5 O1 Ag8 108.8(3) . 7_667
Mo6 O1 Ag8 114.3(3) . 7_667
Mn1 O2 Mn2 96.3(2) . .
Mn1 O2 Ag11 129.3(3) . 7_667
Mn2 O2 Ag11 124.9(3) . 7_667
Mn1 O2 Mo6 100.9(2) . .
Mn2 O2 Mo6 96.9(2) . .
Ag11 O2 Mo6 101.8(2) 7_667 .
Mn1 O3 Mo7 102.5(3) . 7_667
Mn1 O3 Mo6 103.1(3) . .
Mo7 O3 Mo6 99.8(2) 7_667 .
Mn1 O3 Mo5 99.9(2) . .
Mo7 O3 Mo5 150.8(3) 7_667 .
Mo6 O3 Mo5 93.0(2) . .
Mo2 O4 Mo1 104.6(3) . .
Mo2 O4 Mo4 98.1(3) . .
Mo1 O4 Mo4 147.4(3) . .
Mo2 O4 Mo3 106.4(3) . .
Mo1 O4 Mo3 99.7(2) . .
Mo4 O4 Mo3 95.9(2) . .
Mo5 O5 Ag7 138.5(3) . 7_667
Mn1 O6 Mo3 105.2(3) . .
Mn1 O6 Mo1 102.9(2) . .
Mo3 O6 Mo1 106.6(3) . .
Mn1 O6 Ag1 121.4(3) . .
Mo3 O6 Ag1 111.5(2) . .
Mo1 O6 Ag1 108.1(3) . .
Mo2 O7 Mo5 114.6(3) . .
Mo2 O7 Ag21 119.5(3) . .
Mo5 O7 Ag21 121.6(3) . .
Mo2 O8 Mo4 108.9(3) . .
Mo2 O8 Ag6 125.5(3) . 7_667
Mo4 O8 Ag6 125.1(3) . 7_667
Mo6 O10 Mn2 105.2(2) . .
Mo6 O10 Mo7 106.9(3) . 7_667
Mn2 O10 Mo7 96.7(2) . 7_667
Mo6 O10 Ag1 137.3(3) . 7_667
Mn2 O10 Ag1 109.6(2) . 7_667
Mo7 O10 Ag1 93.00(19) 7_667 7_667
Mn1 O11 Mo2 104.1(3) . .
Mn1 O11 Mo1 101.2(2) . .
Mo2 O11 Mo1 104.6(3) . .
Mo3 O12 Mo4 114.5(3) . .
Mo3 O12 Ag16 112.5(3) . .
Mo4 O12 Ag16 108.3(2) . .
Mo7 O13 Ag11 138.5(3) . 7_667
Mo7 O13 Ag1 102.2(3) . .
Ag11 O13 Ag1 95.7(2) 7_667 .
Mo1 O14 Ag23 126.2(3) . .
Mo5 O15 Ag6 123.6(3) . 7_667
Mo5 O15 Ag25 113.3(3) . 7_667
Ag6 O15 Ag25 109.1(2) 7_667 7_667
Mn1 O16 Mo5 103.6(3) . .
Mn1 O16 Mo3 99.4(3) . .
Mo5 O16 Mo3 150.7(3) . .
Mn1 O16 Mo2 95.3(2) . .
Mo5 O16 Mo2 93.6(2) . .
Mo3 O16 Mo2 102.1(2) . .
Mo6 O18 Ag2 132.9(3) . 7_667
Mo7 O19 Ag4 142.7(3) . .
Mo7 O19 Ag3 131.4(3) . .
Ag4 O19 Ag3 81.48(19) . .
Mo7 O20 Ag24 140.2(3) . 7_667
Mo4 O21 Ag14 147.7(4) . .
Mo4 O21 Ag28 132.6(3) . .
Ag14 O21 Ag28 68.33(18) . .
Mo3 O22 Ag14 134.3(3) . .
Mn2 O23 Mn1 97.5(2) . 7_667
Mn2 O23 Ag2 132.2(3) . 7_667
Mn1 O23 Ag2 118.8(3) 7_667 7_667
Mn2 O23 Mo7 106.9(3) . .
Mn1 O23 Mo7 99.4(3) 7_667 .
Ag2 O23 Mo7 97.3(2) 7_667 .
Mo3 O24 Ag11 126.1(3) . 7_667
Mo3 O24 Ag25 104.8(3) . 7_667
Ag11 O24 Ag25 112.7(2) 7_667 7_667
Mo1 O25 Ag13 133.7(3) . 7_667
Mo1 O25 Ag32 115.3(3) . .
Ag13 O25 Ag32 91.0(2) 7_667 .
Mo1 O26 Ag30 131.7(3) . .
Mo4 O27 Ag27 140.7(4) . 7_667
Mo4 O28 Ag31 161.8(4) . 7_667
C12 C11 Ag10 157.4(8) . .
C12 C11 Ag11 118.2(7) . .
Ag10 C11 Ag11 84.1(3) . .
C12 C11 Ag29 89.7(7) . .
Ag10 C11 Ag29 91.1(4) . .
Ag11 C11 Ag29 97.1(3) . .
C11 C12 C13 175.7(11) . .
C11 C12 Ag29 62.3(6) . .
C13 C12 Ag29 121.7(7) . .
C12 C13 C15 111.2(9) . .
C12 C13 C14 109.0(8) . .
C15 C13 C14 111.4(10) . .
C12 C13 C16 107.2(9) . .
C15 C13 C16 110.7(9) . .
C14 C13 C16 107.1(10) . .
C22 C21 Ag32 156.6(9) . .
C22 C21 Ag24 104.1(9) . .
Ag32 C21 Ag24 91.1(4) . .
C22 C21 Ag22 100.7(9) . 7_667
Ag32 C21 Ag22 93.9(4) . 7_667
Ag24 C21 Ag22 99.9(4) . 7_667
C21 C22 C23 171.4(13) . .
C22 C23 C25 114.0(14) . .
C22 C23 C26 108.3(11) . .
C25 C23 C26 114.1(11) . .
C22 C23 C27 94.4(15) . .
C25 C23 C27 38.7(15) . .
C26 C23 C27 91.9(19) . .
C22 C23 C24 106.5(13) . .
C25 C23 C24 105.9(11) . .
C26 C23 C24 107.7(11) . .
C27 C23 C24 144.6(18) . .
C32 C31 Ag26 151.1(9) 7_667 .
C32 C31 Ag21 84.0(6) 7_667 7_667
Ag26 C31 Ag21 96.7(4) . 7_667
C32 C31 Ag6 120.4(8) 7_667 .
Ag26 C31 Ag6 82.5(4) . .
Ag21 C31 Ag6 125.8(5) 7_667 .
C31 C32 C33 170.3(10) 7_667 .
C31 C32 Ag21 66.3(6) 7_667 .
C33 C32 Ag21 122.0(6) . .
C32 C33 C36 107.7(8) . .
C32 C33 C35 110.7(9) . .
C36 C33 C35 110.5(10) . .
C32 C33 C34 108.7(9) . .
C36 C33 C34 111.4(11) . .
C35 C33 C34 107.9(9) . .
C42 C41 Ag12 167.8(10) . .
C42 C41 Ag16 86.4(9) . 7_667
Ag12 C41 Ag16 99.2(5) . 7_667
C42 C41 Ag25 104.5(8) . .
Ag12 C41 Ag25 83.0(4) . .
Ag16 C41 Ag25 115.8(5) 7_667 .
C41 C42 C43 172.2(13) . .
C41 C42 Ag16 63.9(8) . 7_667
C43 C42 Ag16 123.5(8) . 7_667
C42 C43 C46 105.5(12) . .
C42 C43 C45 108.2(11) . .
C46 C43 C45 110.9(11) . .
C42 C43 C44 109.3(11) . .
C46 C43 C44 112.2(10) . .
C45 C43 C44 110.5(9) . .
C52 C51 Ag12 158.2(10) . .
C52 C51 Ag6 111.6(9) . .
Ag12 C51 Ag6 90.0(5) . .
C52 C51 Ag31 90.0(9) . .
Ag12 C51 Ag31 85.0(4) . .
Ag6 C51 Ag31 110.2(5) . .
C51 C52 C53 174.8(13) . .
C51 C52 Ag31 62.7(8) . .
C53 C52 Ag31 122.4(8) . .
C52 C53 C54 109.2(10) . .
C52 C53 C55 108.7(10) . .
C54 C53 C55 110.8(10) . .
C52 C53 C56 107.4(11) . .
C54 C53 C56 110.2(9) . .
C55 C53 C56 110.4(9) . .
C62 C61 Ag26 137.0(10) . .
C62 C61 Ag27 137.5(9) . .
Ag26 C61 Ag27 84.7(4) . .
C62 C61 Ag15 88.3(8) . .
Ag26 C61 Ag15 97.8(4) . .
Ag27 C61 Ag15 95.0(4) . .
C61 C62 C63 176.9(12) . .
C61 C62 Ag15 62.8(7) . .
C63 C62 Ag15 119.8(8) . .
C66 C63 C62 111.2(10) . .
C66 C63 C65 110.8(11) . .
C62 C63 C65 108.1(10) . .
C66 C63 C64 107.5(11) . .
C62 C63 C64 107.9(10) . .
C65 C63 C64 111.3(11) . .
C72 C71 Ag13 164.2(9) . .
C72 C71 Ag27 103.1(8) . .
Ag13 C71 Ag27 92.6(4) . .
C72 C71 Ag22 103.0(8) . .
Ag13 C71 Ag22 79.6(3) . .
Ag27 C71 Ag22 85.1(3) . .
C72 C71 Ag19 102.2(8) . .
Ag13 C71 Ag19 78.9(3) . .
Ag27 C71 Ag19 79.7(3) . .
Ag22 C71 Ag19 152.9(4) . .
C71 C72 C73 179.8(12) . .
C72 C73 C75 110.1(9) . .
C72 C73 C74 107.7(9) . .
C75 C73 C74 110.8(10) . .
C72 C73 C76 107.2(9) . .
C75 C73 C76 111.0(10) . .
C74 C73 C76 110.0(9) . .
C82 C81 Ag7 123.4(8) . .
C82 C81 Ag3 147.5(8) . .
Ag7 C81 Ag3 89.0(4) . .
C82 C81 Ag4 88.9(7) . .
Ag7 C81 Ag4 87.0(3) . .
Ag3 C81 Ag4 92.1(4) . .
C81 C82 C83 173.0(12) . .
C81 C82 Ag4 62.5(6) . .
C83 C82 Ag4 124.0(8) . .
C82 C83 C84 109.9(9) . .
C82 C83 C86 107.5(11) . .
C84 C83 C86 110.1(12) . .
C82 C83 C85 107.2(11) . .
C84 C83 C85 112.2(13) . .
C86 C83 C85 109.9(12) . .
C2 C91 C92 39(2) . .
C2 C91 Ag16 138(3) . .
C92 C91 Ag16 175.1(16) . .
C2 C91 Ag20 121(2) . .
C92 C91 Ag20 94.8(14) . .
Ag16 C91 Ag20 90.0(5) . .
C2 C91 Ag14 101(3) . .
C92 C91 Ag14 71.7(12) . .
Ag16 C91 Ag14 108.0(4) . .
Ag20 C91 Ag14 88.4(4) . .
C91 C92 C93 167(2) . .
C91 C92 Ag14 75.8(10) . .
C93 C92 Ag14 117.5(15) . .
C91 C92 Ag20 56.8(12) . .
C93 C92 Ag20 124.4(15) . .
Ag14 C92 Ag20 79.6(7) . .
C96 C93 C92 107.4(16) . .
C96 C93 C94 112.0(12) . .
C92 C93 C94 107.7(17) . .
C96 C93 C95 111.5(13) . .
C92 C93 C95 108.3(17) . .
C94 C93 C95 109.7(12) . .
C91 C2 C3 174(4) . .
C91 C2 Ag14 57(2) . .
C3 C2 Ag14 123(3) . .
C2 C3 C99 111(3) . .
C2 C3 C97 111(3) . .
C99 C3 C97 107.9(17) . .
C2 C3 C98 114(3) . .
C99 C3 C98 106.8(17) . .
C97 C3 C98 105.7(16) . .
C102 C101 Ag17 144.8(15) . .
C102 C101 Ag18 113.6(14) . 7_667
Ag17 C101 Ag18 97.7(6) . 7_667
C102 C101 Ag20 93.8(13) . .
Ag17 C101 Ag20 101.1(6) . .
Ag18 C101 Ag20 92.1(6) 7_667 .
C101 C102 C103 171.4(19) . .
C101 C102 Ag20 59.0(11) . .
C103 C102 Ag20 129.3(11) . .
C102 C103 C109 119(3) . .
C102 C103 C105 110.8(14) . .
C109 C103 C105 122(3) . .
C102 C103 C106 102.2(17) . .
C109 C103 C106 33(3) . .
C105 C103 C106 112.6(12) . .
C102 C103 C104 104.1(15) . .
C109 C103 C104 81(3) . .
C105 C103 C104 113.1(11) . .
C106 C103 C104 113.0(12) . .
C112 C111 Ag5 175.5(9) . .
C112 C111 Ag4 100.7(7) . .
Ag5 C111 Ag4 83.3(3) . .
C112 C111 Ag30 86.6(7) . .
Ag5 C111 Ag30 88.9(3) . .
Ag4 C111 Ag30 160.0(5) . .
C112 C111 Ag1 88.4(7) . .
Ag5 C111 Ag1 92.3(3) . .
Ag4 C111 Ag1 109.0(4) . .
Ag30 C111 Ag1 89.6(4) . .
C111 C112 C113 177.1(10) . .
C111 C112 Ag30 64.3(6) . .
C113 C112 Ag30 118.0(6) . .
C111 C112 Ag1 63.1(6) . .
C113 C112 Ag1 118.7(6) . .
Ag30 C112 Ag1 78.4(3) . .
C114 C113 C112 108.7(8) . .
C114 C113 C115 111.0(9) . .
C112 C113 C115 109.5(8) . .
C114 C113 C116 111.0(9) . .
C112 C113 C116 105.8(8) . .
C115 C113 C116 110.7(8) . .
C122 C121 Ag14 152.1(10) . .
C122 C121 Ag28 126.8(10) . .
Ag14 C121 Ag28 81.0(4) . .
C122 C121 Ag30 88.2(9) . .
Ag14 C121 Ag30 85.7(4) . .
Ag28 C121 Ag30 98.6(4) . .
C121 C122 C123 173.9(13) . .
C121 C122 Ag30 63.7(7) . .
C123 C122 Ag30 122.3(8) . .
C122 C123 C124 111.2(12) . .
C122 C123 C126 108.5(11) . .
C124 C123 C126 107.1(12) . .
C122 C123 C125 109.6(10) . .
C124 C123 C125 110.6(12) . .
C126 C123 C125 109.8(13) . .
C132 C131 Ag8 142.4(8) . .
C132 C131 Ag9 127.1(8) . .
Ag8 C131 Ag9 85.5(4) . .
C132 C131 Ag7 89.4(6) . .
Ag8 C131 Ag7 111.1(4) . .
Ag9 C131 Ag7 90.2(3) . .
C131 C132 C133 173.8(9) . .
C131 C132 Ag7 61.5(5) . .
C133 C132 Ag7 124.6(6) . .
C132 C133 C136 109.8(9) . .
C132 C133 C134 107.7(9) . .
C136 C133 C134 110.8(9) . .
C132 C133 C135 111.3(8) . .
C136 C133 C135 108.1(10) . .
C134 C133 C135 109.2(10) . .
C142 C141 Ag21 135.0(8) 7_667 .
C142 C141 Ag24 132.8(8) 7_667 .
Ag21 C141 Ag24 85.5(3) . .
C142 C141 Ag3 82.0(7) 7_667 7_667
Ag21 C141 Ag3 98.1(3) . 7_667
Ag24 C141 Ag3 121.4(4) . 7_667
C141 C142 C143 172.2(11) 7_667 .
C141 C142 Ag3 68.9(6) 7_667 .
C143 C142 Ag3 118.8(7) . .
C142 C143 C144 109.6(8) . .
C142 C143 C145 107.2(9) . .
C144 C143 C145 109.6(9) . .
C142 C143 C146 110.1(9) . .
C144 C143 C146 110.2(8) . .
C145 C143 C146 110.1(8) . .
C152 C151 Ag10 171.3(9) . .
C152 C151 Ag8 88.9(8) . .
Ag10 C151 Ag8 95.8(4) . .
C152 C151 Ag25 101.9(8) . .
Ag10 C151 Ag25 82.5(4) . .
Ag8 C151 Ag25 117.3(4) . .
C151 C152 C153 174.3(11) . .
C151 C152 Ag8 62.4(6) . .
C153 C152 Ag8 122.2(7) . .
C152 C153 C156 109.2(10) . .
C152 C153 C154 109.3(10) . .
C156 C153 C154 110.5(10) . .
C152 C153 C155 107.0(9) . .
C156 C153 C155 111.6(12) . .
C154 C153 C155 109.2(10) . .
C162 C161 Ag17 168.4(14) . .
C162 C161 Ag28 88.5(10) . .
Ag17 C161 Ag28 85.2(5) . .
C162 C161 Ag19 103.9(11) . 7_667
Ag17 C161 Ag19 87.0(5) . 7_667
Ag28 C161 Ag19 141.7(8) . 7_667
C161 C162 C163 174.1(16) . .
C161 C162 Ag28 63.2(8) . .
C163 C162 Ag28 121.2(9) . .
C162 C163 C165 108.9(12) . .
C162 C163 C164 109.1(12) . .
C165 C163 C164 109.6(10) . .
C162 C163 C166 110.0(12) . .
C165 C163 C166 109.9(11) . .
C164 C163 C166 109.4(11) . .
C172 C171 Ag5 135.4(8) . .
C172 C171 Ag23 132.6(8) . .
Ag5 C171 Ag23 91.1(4) . .
C172 C171 Ag9 87.0(8) . .
Ag5 C171 Ag9 97.8(4) . .
Ag23 C171 Ag9 96.7(4) . .
C171 C172 C173 173.5(12) . .
C171 C172 Ag9 64.4(7) . .
C173 C172 Ag9 121.7(8) . .
C172 C173 C176 110.3(10) . .
C172 C173 C175 107.6(10) . .
C176 C173 C175 110.6(9) . .
C172 C173 C174 109.8(9) . .
C176 C173 C174 109.3(9) . .
C175 C173 C174 109.1(9) . .
C182 C181 Ag2 172.9(8) . .
C182 C181 Ag29 99.5(7) . .
Ag2 C181 Ag29 82.9(3) . .
C182 C181 Ag23 86.6(7) . .
Ag2 C181 Ag23 86.9(3) . .
Ag29 C181 Ag23 86.4(3) . .
C182 C181 Ag32 104.5(8) . .
Ag2 C181 Ag32 77.2(3) . .
Ag29 C181 Ag32 140.5(5) . .
Ag23 C181 Ag32 125.6(4) . .
C181 C182 C183 171.1(12) . .
C181 C182 Ag23 65.2(6) . .
C183 C182 Ag23 123.2(7) . .
C182 C183 C186 111.4(10) . .
C182 C183 C184 106.4(9) . .
C186 C183 C184 112.1(11) . .
C182 C183 C185 106.8(9) . .
C186 C183 C185 110.5(10) . .
C184 C183 C185 109.5(11) . .
C192 C191 Ag15 150.6(14) . .
C192 C191 Ag18 106.5(14) . .
Ag15 C191 Ag18 90.3(5) . .
C192 C191 Ag31 118.5(13) . .
Ag15 C191 Ag31 85.4(5) . .
Ag18 C191 Ag31 87.9(5) . .
C191 C192 C193 172(2) . .
C194 C193 C195 110.7(13) . .
C194 C193 C196 109.5(14) . .
C195 C193 C196 109.5(14) . .
C194 C193 C192 109.5(16) . .
C195 C193 C192 106.4(17) . .
C196 C193 C192 111(2) . .
C201 O202 Ag29 94.8(6) . .
O201 C201 O202 127.4(10) . .
O201 C201 C202 118.4(9) . .
O202 C201 C202 114.1(8) . .
F203 C202 F202 107.3(8) . .
F203 C202 F201 107.6(9) . .
F202 C202 F201 106.6(9) . .
F203 C202 C201 111.1(9) . .
F202 C202 C201 110.2(9) . .
F201 C202 C201 113.8(8) . .
C301 O301 Ag31 107.4(13) . .
C301 O302 Ag20 133(2) . 7_667
C301 O303 Ag20 138.8(19) . 7_667
O302 C301 O301 106(2) . .
O302 C301 O303 44.8(15) . .
O301 C301 O303 133(2) . .
O302 C301 C302 128(2) . .
O301 C301 C302 115.8(16) . .
O303 C301 C302 111.0(16) . .
F303 C302 F301 101.5(12) . .
F303 C302 F302 100.5(12) . .
F301 C302 F302 95.3(13) . .
F303 C302 C301 117.2(16) . .
F301 C302 C301 120.7(14) . .
F302 C302 C301 117.6(14) . .
C401 O402 Ag22 91.7(7) . .
O402 C401 O401 127.2(11) . .
O402 C401 C402 117.4(10) . .
O401 C401 C402 115.4(9) . .
F401 C402 F405 118.5(15) . .
F401 C402 F403 107.6(12) . .
F405 C402 F403 58.0(10) . .
F401 C402 F404 41.7(8) . .
F405 C402 F404 109.3(12) . .
F403 C402 F404 140.8(15) . .
F401 C402 F406 60.4(10) . .
F405 C402 F406 107.1(12) . .
F403 C402 F406 56.2(9) . .
F404 C402 F406 102.1(10) . .
F401 C402 F402 104.9(11) . .
F405 C402 F402 43.1(8) . .
F403 C402 F402 101.0(11) . .
F404 C402 F402 73.9(10) . .
F406 C402 F402 139.4(14) . .
F401 C402 C401 121.4(12) . .
F405 C402 C401 118.8(12) . .
F403 C402 C401 111.5(11) . .
F404 C402 C401 106.8(12) . .
F406 C402 C401 111.4(11) . .
F402 C402 C401 108.3(11) . .
C501 O502 Ag19 100.8(9) . .
O501 C501 O502 126.0(15) . .
O501 C501 C502 120.2(13) . .
O502 C501 C502 113.7(12) . .
F502 C502 F503 107.1(12) . .
F502 C502 F501 108.2(13) . .
F503 C502 F501 107.0(13) . .
F502 C502 C501 111.2(13) . .
F503 C502 C501 111.9(13) . .
F501 C502 C501 111.2(12) . .
N1 C1N C2N 177(2) . .
N2 C3N C4N 175(3) . .
N3 C5N C6N 178(2) . .
N4 C7N C8N 161(6) . .
N5 C9N C10N 163(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O6 2.253(6) .
Ag1 C111 2.293(10) .
Ag1 O10 2.342(6) 7_667
Ag1 O13 2.517(6) .
Ag1 C112 2.571(9) .
Ag1 Ag5 3.1899(10) .
Ag1 Ag30 3.2248(11) .
Ag2 C181 2.111(9) .
Ag2 O23 2.194(5) 7_667
Ag2 O18 2.582(6) 7_667
Ag2 Ag32 2.8406(12) .
Ag2 Ag29 2.9105(10) .
Ag2 Ag23 3.0704(10) .
Ag2 Ag11 3.3787(10) .
Ag3 C81 2.187(10) .
Ag3 C141 2.294(9) 7_667
Ag3 C142 2.434(10) .
Ag3 O19 2.497(7) .
Ag3 Ag7 3.0649(10) .
Ag3 Ag4 3.2120(11) .
Ag3 Ag21 3.3674(11) 7_667
Ag4 C111 2.266(10) .
Ag4 C81 2.273(10) .
Ag4 O19 2.424(6) .
Ag4 C82 2.561(11) .
Ag4 Ag5 2.9231(11) .
Ag4 Ag7 3.0693(10) .
Ag5 C111 2.129(9) .
Ag5 C171 2.174(10) .
Ag5 Ag30 3.0916(12) .
Ag5 Ag23 3.1113(10) .
Ag5 Ag9 3.3417(11) .
Ag6 C51 2.190(10) .
Ag6 C31 2.275(9) .
Ag6 O8 2.454(6) 7_667
Ag6 O15 2.547(7) 7_667
Ag6 Ag26 2.8983(11) .
Ag6 Ag12 3.0273(11) .
Ag7 C81 2.184(9) .
Ag7 C131 2.238(9) .
Ag7 O5 2.517(6) 7_667
Ag7 C132 2.546(8) .
Ag7 Ag9 3.1307(11) .
Ag8 C131 2.135(10) .
Ag8 C151 2.237(10) .
Ag8 C152 2.525(10) .
Ag8 O1 2.584(6) 7_667
Ag8 Ag9 2.9307(11) .
Ag8 Ag10 3.2055(11) .
Ag9 C131 2.182(11) .
Ag9 C171 2.259(10) .
Ag9 C172 2.501(10) .
Ag9 Ag23 3.3208(11) .
Ag10 C11 2.082(10) .
Ag10 C151 2.082(11) .
Ag10 Ag11 2.8784(10) .
Ag10 Ag25 2.9150(11) .
Ag10 Ag29 3.1193(11) .
Ag11 C11 2.215(9) .
Ag11 O2 2.274(5) 7_667
Ag11 O13 2.374(6) 7_667
Ag11 O24 2.557(7) 7_667
Ag11 Ag29 3.3718(11) .
Ag12 C41 2.058(12) .
Ag12 C51 2.091(13) .
Ag12 Ag25 2.8975(12) .
Ag12 Ag31 2.9932(13) .
Ag12 Ag16 3.2667(16) 7_667
Ag13 C71 2.072(10) .
Ag13 O25 2.097(7) 7_667
Ag13 Ag19 2.8381(17) .
Ag13 Ag22 2.8526(14) .
Ag13 Ag27 3.1963(13) .
Ag13 Ag32 3.2544(15) 7_667
Ag14 C121 2.165(13) .
Ag14 C92 2.246(19) .
Ag14 C91 2.293(13) .
Ag14 O21 2.490(7) .
Ag14 O22 2.551(6) .
Ag14 C2 2.70(4) .
Ag14 Ag28 2.8517(13) .
Ag14 Ag30 3.0252(16) .
Ag14 Ag20 3.1597(18) .
Ag15 C191 2.113(12) .
Ag15 C61 2.204(10) .
Ag15 C62 2.478(12) .
Ag15 Ag31 2.9491(14) .
Ag15 Ag18 3.0652(15) .
Ag15 Ag27 3.2215(12) .
Ag15 Ag26 3.2695(12) .
Ag16 C91 2.135(14) .
Ag16 C41 2.229(12) 7_667
Ag16 C42 2.477(13) 7_667
Ag16 O12 2.577(6) .
Ag16 Ag20 3.0942(16) .
Ag16 Ag12 3.2667(16) 7_667
Ag17 C101 2.058(15) .
Ag17 C161 2.103(15) .
Ag17 Ag28 2.9448(15) .
Ag17 Ag19 3.0106(17) 7_667
Ag17 Ag18 3.1810(16) 7_667
Ag17 Ag20 3.3015(16) .
Ag18 C101 2.166(17) 7_667
Ag18 C191 2.210(15) .
Ag18 Ag31 3.0853(15) .
Ag18 Ag20 3.1533(18) 7_667
Ag18 Ag17 3.1810(16) 7_667
Ag19 C161 2.267(14) 7_667
Ag19 O502 2.374(12) .
Ag19 C71 2.381(10) .
Ag19 Ag17 3.0106(17) 7_667
Ag19 Ag27 3.0259(14) .
Ag20 C101 2.214(16) .
Ag20 C91 2.238(14) .
Ag20 O303 2.47(2) 7_667
Ag20 C102 2.578(17) .
Ag20 O302 2.58(3) 7_667
Ag20 C92 2.66(3) .
Ag20 Ag18 3.1533(18) 7_667
Ag21 C141 2.164(9) .
Ag21 C31 2.274(9) 7_667
Ag21 C32 2.470(9) .
Ag21 O7 2.528(6) .
Ag21 Ag24 2.9457(10) .
Ag21 Ag26 3.2832(11) 7_667
Ag21 Ag3 3.3674(11) 7_667
Ag22 C21 2.289(10) 7_667
Ag22 C71 2.370(10) .
Ag22 O402 2.595(10) .
Ag22 Ag27 3.1856(11) .
Ag22 Ag32 3.2162(12) 7_667
Ag23 C171 2.186(10) .
Ag23 C181 2.348(9) .
Ag23 O14 2.469(6) .
Ag23 C182 2.582(10) .
Ag23 Ag29 3.1695(10) .
Ag24 C141 2.177(9) .
Ag24 C21 2.261(10) .
Ag24 O20 2.469(7) 7_667
Ag24 Ag32 3.1231(12) .
Ag25 C41 2.306(10) .
Ag25 C151 2.331(11) .
Ag25 O15 2.580(6) 7_667
Ag25 O24 2.597(7) 7_667
Ag26 C31 2.117(10) .
Ag26 C61 2.136(11) .
Ag26 Ag27 2.8968(12) .
Ag26 Ag21 3.2832(11) 7_667
Ag27 C61 2.166(11) .
Ag27 C71 2.343(10) .
Ag27 O27 2.384(7) 7_667
Ag28 C121 2.224(12) .
Ag28 C161 2.247(13) .
Ag28 C162 2.517(13) .
Ag28 O21 2.586(7) .
Ag29 C181 2.280(10) .
Ag29 C11 2.284(10) .
Ag29 O202 2.476(7) .
Ag29 C12 2.580(9) .
Ag30 C121 2.280(11) .
Ag30 C111 2.283(10) .
Ag30 O26 2.388(6) .
Ag30 C112 2.529(10) .
Ag30 C122 2.542(11) .
Ag31 C191 2.234(15) .
Ag31 C51 2.330(12) .
Ag31 O28 2.523(8) 7_667
Ag31 O301 2.536(13) .
Ag31 C52 2.621(13) .
Ag32 C21 2.110(11) .
Ag32 C181 2.427(10) .
Ag32 O25 2.452(6) .
Ag32 Ag22 3.2162(12) 7_667
Ag32 Ag13 3.2544(15) 7_667
Mn1 O2 1.886(6) .
Mn1 O16 1.896(6) .
Mn1 O23 1.907(5) 7_667
Mn1 O6 1.919(6) .
Mn1 O11 1.925(6) .
Mn1 O3 1.930(6) .
Mn1 Mn2 2.8668(13) .
Mn1 Mo2 3.0902(16) .
Mn1 Mo3 3.1672(14) .
Mn1 Mo7 3.1865(14) 7_667
Mn1 Mo5 3.1933(15) .
Mn1 Mo1 3.2244(15) .
Mn2 O23 1.905(6) .
Mn2 O23 1.905(6) 7_667
Mn2 O2 1.961(6) 7_667
Mn2 O2 1.961(6) .
Mn2 O10 2.187(5) .
Mn2 O10 2.187(5) 7_667
Mn2 Mn1 2.8668(14) 7_667
Mn2 Mo6 3.2171(8) .
Mn2 Mo6 3.2171(8) 7_667
Mo1 O26 1.721(6) .
Mo1 O14 1.747(6) .
Mo1 O25 1.771(6) .
Mo1 O4 2.162(6) .
Mo1 O6 2.197(6) .
Mo1 O11 2.241(6) .
Mo2 O17 1.710(6) .
Mo2 O8 1.801(6) .
Mo2 O7 1.833(6) .
Mo2 O11 1.993(6) .
Mo2 O4 2.076(6) .
Mo2 O16 2.272(6) .
Mo3 O24 1.730(7) .
Mo3 O22 1.734(6) .
Mo3 O12 1.811(6) .
Mo3 O6 2.066(6) .
Mo3 O16 2.246(6) .
Mo3 O4 2.311(6) .
Mo4 O28 1.732(7) .
Mo4 O27 1.751(7) .
Mo4 O21 1.754(7) .
Mo4 O8 2.168(6) .
Mo4 O12 2.171(6) .
Mo4 O4 2.205(6) .
Mo5 O5 1.739(6) .
Mo5 O15 1.741(6) .
Mo5 O1 1.894(6) .
Mo5 O7 2.009(6) .
Mo5 O16 2.163(6) .
Mo5 O3 2.232(6) .
Mo6 O18 1.727(6) .
Mo6 O9 1.737(6) .
Mo6 O10 1.855(6) .
Mo6 O1 1.991(6) .
Mo6 O3 2.224(6) .
Mo6 O2 2.327(6) .
Mo7 O20 1.737(6) .
Mo7 O19 1.753(6) .
Mo7 O13 1.765(6) .
Mo7 O3 2.153(5) 7_667
Mo7 O23 2.260(6) .
Mo7 O10 2.299(6) 7_667
Mo7 Mn1 3.1865(14) 7_667
O1 Ag8 2.584(6) 7_667
O2 Ag11 2.274(5) 7_667
O3 Mo7 2.153(5) 7_667
O5 Ag7 2.517(6) 7_667
O8 Ag6 2.454(6) 7_667
O10 Mo7 2.299(6) 7_667
O10 Ag1 2.342(6) 7_667
O13 Ag11 2.374(6) 7_667
O15 Ag6 2.547(6) 7_667
O15 Ag25 2.580(6) 7_667
O18 Ag2 2.582(6) 7_667
O20 Ag24 2.469(6) 7_667
O23 Mn1 1.907(5) 7_667
O23 Ag2 2.194(5) 7_667
O24 Ag11 2.557(7) 7_667
O24 Ag25 2.597(7) 7_667
O25 Ag13 2.097(7) 7_667
O27 Ag27 2.384(7) 7_667
O28 Ag31 2.523(8) 7_667
C11 C12 1.213(14) .
C12 C13 1.482(14) .
C13 C15 1.518(15) .
C13 C14 1.536(15) .
C13 C16 1.571(16) .
C21 C22 1.191(15) .
C21 Ag22 2.289(10) 7_667
C22 C23 1.528(18) .
C23 C25 1.536(16) .
C23 C26 1.541(15) .
C23 C27 1.591(19) .
C23 C24 1.604(16) .
C31 C32 1.228(14) 7_667
C31 Ag21 2.274(9) 7_667
C32 C31 1.228(14) 7_667
C32 C33 1.474(15) .
C33 C36 1.512(14) .
C33 C35 1.529(15) .
C33 C34 1.541(16) .
C41 C42 1.231(15) .
C41 Ag16 2.229(12) 7_667
C42 C43 1.487(18) .
C42 Ag16 2.477(12) 7_667
C43 C46 1.529(15) .
C43 C45 1.543(15) .
C43 C44 1.548(13) .
C51 C52 1.200(17) .
C52 C53 1.509(19) .
C53 C54 1.552(13) .
C53 C55 1.559(13) .
C53 C56 1.563(13) .
C61 C62 1.200(15) .
C62 C63 1.531(16) .
C63 C66 1.527(17) .
C63 C65 1.538(18) .
C63 C64 1.557(18) .
C71 C72 1.212(12) .
C72 C73 1.497(14) .
C73 C75 1.531(12) .
C73 C74 1.545(12) .
C73 C76 1.549(12) .
C81 C82 1.225(14) .
C82 C83 1.498(15) .
C83 C84 1.509(17) .
C83 C86 1.530(19) .
C83 C85 1.53(2) .
C91 C2 1.06(3) .
C91 C92 1.27(3) .
C92 C93 1.54(3) .
C93 C96 1.537(19) .
C93 C94 1.549(18) .
C93 C95 1.560(19) .
C2 C3 1.47(4) .
C3 C99 1.51(3) .
C3 C97 1.52(3) .
C3 C98 1.53(3) .
C101 C102 1.184(12) .
C101 Ag18 2.166(17) 7_667
C102 C103 1.505(18) .
C103 C109 1.518(17) .
C103 C105 1.540(14) .
C103 C106 1.541(15) .
C103 C104 1.555(15) .
C111 C112 1.230(12) .
C112 C113 1.523(13) .
C113 C114 1.523(14) .
C113 C115 1.524(14) .
C113 C116 1.527(14) .
C121 C122 1.198(17) .
C122 C123 1.480(18) .
C123 C124 1.526(17) .
C123 C126 1.526(16) .
C123 C125 1.541(18) .
C131 C132 1.237(14) .
C132 C133 1.480(14) .
C133 C136 1.520(16) .
C133 C134 1.533(15) .
C133 C135 1.536(14) .
C141 C142 1.195(13) 7_667
C141 Ag3 2.294(9) 7_667
C142 C141 1.195(13) 7_667
C142 C143 1.492(14) .
C143 C144 1.539(13) .
C143 C145 1.548(13) .
C143 C146 1.549(12) .
C151 C152 1.213(15) .
C152 C153 1.487(15) .
C153 C156 1.517(17) .
C153 C154 1.527(17) .
C153 C155 1.559(17) .
C161 C162 1.194(18) .
C161 Ag19 2.267(14) 7_667
C162 C163 1.47(2) .
C163 C165 1.528(14) .
C163 C164 1.540(14) .
C163 C166 1.551(15) .
C171 C172 1.196(14) .
C172 C173 1.465(15) .
C173 C176 1.536(13) .
C173 C175 1.549(14) .
C173 C174 1.559(13) .
C181 C182 1.224(13) .
C182 C183 1.503(14) .
C183 C186 1.507(18) .
C183 C184 1.531(18) .
C183 C185 1.559(15) .
C191 C192 1.155(18) .
C192 C193 1.49(3) .
C193 C194 1.444(18) .
C193 C195 1.480(18) .
C193 C196 1.488(19) .
O201 C201 1.240(11) .
O202 C201 1.257(12) .
C201 C202 1.550(15) .
C202 F203 1.309(11) .
C202 F202 1.313(10) .
C202 F201 1.319(10) .
O301 C301 1.188(14) .
O302 C301 1.174(17) .
O302 Ag20 2.58(3) 7_667
O303 C301 1.228(16) .
O303 Ag20 2.47(2) 7_667
C301 C302 1.43(2) .
C302 F303 1.262(13) .
C302 F301 1.283(14) .
C302 F302 1.298(14) .
O401 C401 1.237(13) .
O402 C401 1.221(13) .
C401 C402 1.513(17) .
C402 F401 1.282(15) .
C402 F405 1.288(14) .
C402 F403 1.321(14) .
C402 F404 1.359(15) .
C402 F406 1.370(14) .
C402 F402 1.371(14) .
O501 C501 1.189(15) .
O502 C501 1.265(16) .
C501 C502 1.55(2) .
C502 F502 1.315(13) .
C502 F503 1.323(13) .
C502 F501 1.328(14) .
N1 C1N 1.15(2) .
C1N C2N 1.41(2) .
N2 C3N 1.070(19) .
C3N C4N 1.45(2) .
N3 C5N 1.18(3) .
C5N C6N 1.45(3) .
N4 C7N 1.166(18) .
C7N C8N 1.452(18) .
N5 C9N 1.174(17) .
C9N C10N 1.466(17) .
O1W O1W 1.74(4) 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.422 0.250 565 73 ' '
2 0.000 0.578 0.750 565 73 ' '
3 0.008 0.985 0.090 9 1 ' '
4 0.008 0.015 0.590 9 1 ' '
5 0.063 0.424 0.093 7 1 ' '
6 0.063 0.576 0.593 7 1 ' '
7 0.500 0.922 0.250 565 73 ' '
8 0.500 0.078 0.750 565 73 ' '
9 0.437 0.924 0.407 7 1 ' '
10 0.437 0.076 0.907 7 1 ' '
11 0.491 0.485 0.410 9 1 ' '
12 0.491 0.515 0.910 9 1 ' '
13 0.508 0.485 0.090 9 1 ' '
14 0.508 0.515 0.590 9 1 ' '
15 0.563 0.924 0.093 7 1 ' '
16 0.563 0.076 0.593 7 1 ' '
17 0.937 0.424 0.407 7 1 ' '
18 0.937 0.576 0.907 7 1 ' '
19 0.991 0.985 0.410 9 1 ' '
20 0.991 0.015 0.910 9 1 ' '
