#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305908.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_4305908
loop_
_publ_author_name
'Olga A. Gerasko'
'Ekaterina A. Mainicheva'
'Marina I. Naumova'
'Marco Neumaier'
'Manfred M. Kappes'
'Sergey Lebedkin'
'Dieter Fenske'
'Vladimir P. Fedin'
_publ_contact_author_address
;Nikolaev Institute of Inorganic Chemistry,
SB Russian Academy of Sciences,
Akad. Lavrentiev prospekt 3,
Novosibirsk 90,
630090 Russia
;
_publ_contact_author_email       cluster@che.nsk.su
_publ_contact_author_fax         7(383)3309489
_publ_contact_author_name        'Prof. Vladimir P. Fedin'
_publ_contact_author_phone       7(383)3309490
_publ_section_title
;
Sandwich-Type Tetranuclear Lanthanide Complexes with Cucurbit[6]uril: From
Molecular Compounds to Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8869
_journal_page_last               8880
_journal_paper_doi               10.1021/ic8008317
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C132 H222 Ag3 La4 N83 O116'
_chemical_formula_weight         5707.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.120(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.812(3)
_cell_length_b                   22.175(3)
_cell_length_c                   29.278(5)
_cell_measurement_reflns_used    21540
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.32
_cell_volume                     20336(5)
_computing_cell_refinement       'stoe x-area'
_computing_data_collection       'stoe x-area'
_computing_data_reduction        'stoe x-area'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.30
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2944
_refine_ls_number_reflns         37446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+146.5973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                24246
_reflns_number_total             37446
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic8008317_si_002_7.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
La1 La 0.319548(11) 0.637581(16) 0.327817(14) 0.02212(8) Uani 1 1 d . . .
La2 La 0.276499(11) 0.806939(16) 0.288501(14) 0.02210(8) Uani 1 1 d . . .
La3 La 0.218129(11) 0.694764(16) 0.348165(14) 0.02191(8) Uani 1 1 d . . .
La4 La 0.218180(11) 0.669295(16) 0.209672(14) 0.02236(8) Uani 1 1 d . . .
Ag1 Ag 0.574482(18) 0.87380(3) 0.42599(2) 0.03941(14) Uani 1 1 d . . .
Ag2 Ag -0.050635(19) 0.51519(3) 0.19303(3) 0.04581(16) Uani 1 1 d . . .
Ag3 Ag 0.332645(18) 0.33923(2) 0.76907(2) 0.03636(13) Uani 1 1 d . . .
O11 O 0.37556(13) 0.6150(2) 0.29253(18) 0.0285(10) Uani 1 1 d . . .
O12 O 0.56094(14) 0.70963(19) 0.37662(17) 0.0283(10) Uani 1 1 d . . .
O21 O 0.37822(14) 0.60393(19) 0.40856(17) 0.0263(10) Uani 1 1 d . . .
O22 O 0.56796(13) 0.68979(19) 0.49711(17) 0.0272(10) Uani 1 1 d . . .
O31 O 0.34268(13) 0.7278(2) 0.44704(17) 0.0271(10) Uani 1 1 d . . .
O32 O 0.53002(14) 0.8238(2) 0.52715(18) 0.0312(11) Uani 1 1 d . . .
O41 O 0.30607(14) 0.8723(2) 0.36401(17) 0.0281(10) Uani 1 1 d . . .
O42 O 0.49087(14) 0.9688(2) 0.44276(17) 0.0297(10) Uani 1 1 d . . .
O51 O 0.30791(14) 0.88301(19) 0.24792(18) 0.0273(10) Uani 1 1 d . . .
O52 O 0.49097(13) 0.99353(19) 0.32722(17) 0.0269(10) Uani 1 1 d . . .
O61 O 0.34019(13) 0.75878(19) 0.21019(18) 0.0282(10) Uani 1 1 d . . .
O62 O 0.52637(14) 0.8552(2) 0.29504(17) 0.0285(10) Uani 1 1 d . . .
O71 O 0.15834(14) 0.7303(2) 0.37269(18) 0.0323(11) Uani 1 1 d . . .
O72 O -0.02584(15) 0.6327(2) 0.3119(2) 0.0417(13) Uani 1 1 d . . .
O81 O 0.19836(14) 0.5930(2) 0.37366(18) 0.0302(11) Uani 1 1 d . . .
O82 O 0.01651(16) 0.4825(2) 0.3066(2) 0.0419(13) Uani 1 1 d . . .
O91 O 0.21741(14) 0.5138(2) 0.26217(19) 0.0339(11) Uani 1 1 d . . .
O92 O 0.03272(15) 0.4055(2) 0.1933(2) 0.0385(12) Uani 1 1 d . . .
O101 O 0.18815(15) 0.5805(2) 0.15364(18) 0.0335(11) Uani 1 1 d . . .
O102 O 0.00717(15) 0.4691(2) 0.07989(18) 0.0324(11) Uani 1 1 d . . .
O111 O 0.15243(14) 0.7244(2) 0.15195(17) 0.0294(10) Uani 1 1 d . . .
O112 O -0.02858(16) 0.6120(2) 0.09353(19) 0.0395(12) Uani 1 1 d . . .
O121 O 0.13610(13) 0.7997(2) 0.26631(18) 0.0316(11) Uani 1 1 d . . .
O122 O -0.04546(15) 0.6954(2) 0.2041(2) 0.0447(13) Uani 1 1 d . . .
O131 O 0.32178(15) 0.38231(19) 0.84423(17) 0.0296(10) Uani 1 1 d . . .
O132 O 0.20831(15) 0.1691(2) 0.8382(2) 0.0403(13) Uani 1 1 d . . .
O141 O 0.40117(13) 0.3108(2) 0.83838(17) 0.0274(10) Uani 1 1 d . . .
O142 O 0.28769(14) 0.0904(2) 0.80011(18) 0.0300(11) Uani 1 1 d . . .
O151 O 0.37889(15) 0.3021(2) 0.72574(17) 0.0315(10) Uani 1 1 d . . .
O152 O 0.28815(16) 0.0676(2) 0.6821(2) 0.0423(13) Uani 1 1 d . . .
O161 O 0.29325(17) 0.3729(2) 0.62325(19) 0.0397(12) Uani 1 1 d . . .
O162 O 0.20796(16) 0.1258(2) 0.5919(2) 0.0398(12) Uani 1 1 d . . .
O171 O 0.21036(17) 0.4519(2) 0.62876(19) 0.0387(12) Uani 1 1 d . . .
O172 O 0.14495(16) 0.2091(2) 0.63875(19) 0.0347(11) Uani 1 1 d . . .
O181 O 0.22591(15) 0.4518(2) 0.74082(19) 0.0348(11) Uani 1 1 d . . .
O182 O 0.12400(15) 0.2268(2) 0.74992(19) 0.0333(11) Uani 1 1 d . . .
N11 N 0.43133(16) 0.6448(2) 0.2699(2) 0.0267(12) Uani 1 1 d . . .
N12 N 0.50387(16) 0.6862(2) 0.3048(2) 0.0249(12) Uani 1 1 d . . .
N13 N 0.44492(16) 0.5863(2) 0.3348(2) 0.0245(12) Uani 1 1 d . . .
N14 N 0.51780(16) 0.6262(2) 0.3702(2) 0.0260(12) Uani 1 1 d . . .
N21 N 0.44744(16) 0.5813(2) 0.4188(2) 0.0233(11) Uani 1 1 d . . .
N22 N 0.52258(16) 0.6139(2) 0.4541(2) 0.0249(12) Uani 1 1 d . . .
N23 N 0.43508(17) 0.6270(2) 0.4799(2) 0.0278(12) Uani 1 1 d . . .
N24 N 0.51068(16) 0.6585(2) 0.5154(2) 0.0283(12) Uani 1 1 d . . .
N31 N 0.40883(16) 0.7150(2) 0.5077(2) 0.0241(11) Uani 1 1 d . . .
N32 N 0.48289(17) 0.7517(2) 0.5335(2) 0.0251(12) Uani 1 1 d . . .
N33 N 0.38629(15) 0.8087(2) 0.4848(2) 0.0234(11) Uani 1 1 d . . .
N34 N 0.45985(16) 0.8464(2) 0.5168(2) 0.0277(12) Uani 1 1 d . . .
N41 N 0.36302(16) 0.8977(2) 0.4342(2) 0.0264(12) Uani 1 1 d . . .
N42 N 0.43614(17) 0.9357(2) 0.4657(2) 0.0253(12) Uani 1 1 d . . .
N43 N 0.34710(16) 0.9560(2) 0.3684(2) 0.0256(12) Uani 1 1 d . . .
N44 N 0.42071(15) 0.9948(2) 0.3995(2) 0.0241(11) Uani 1 1 d . . .
N51 N 0.34935(16) 0.9647(2) 0.2876(2) 0.0238(11) Uani 1 1 d . . .
N52 N 0.42043(15) 1.0103(2) 0.3172(2) 0.0250(12) Uani 1 1 d . . .
N53 N 0.36098(17) 0.9217(2) 0.2250(2) 0.0242(11) Uani 1 1 d . . .
N54 N 0.43428(17) 0.9608(2) 0.2591(2) 0.0287(13) Uani 1 1 d . . .
N61 N 0.38519(17) 0.8299(2) 0.1994(2) 0.0279(12) Uani 1 1 d . . .
N62 N 0.45863(17) 0.8681(2) 0.2347(2) 0.0266(12) Uani 1 1 d . . .
N63 N 0.41044(17) 0.7374(2) 0.2229(2) 0.0253(12) Uani 1 1 d . . .
N64 N 0.48418(16) 0.7751(2) 0.2538(2) 0.0253(12) Uani 1 1 d . . .
N71 N 0.08790(19) 0.7554(3) 0.3558(2) 0.0361(14) Uani 1 1 d . . .
N72 N 0.0159(2) 0.7191(3) 0.3360(2) 0.0420(16) Uani 1 1 d . . .
N73 N 0.11533(19) 0.6749(3) 0.4023(2) 0.0378(15) Uani 1 1 d . . .
N74 N 0.04271(18) 0.6322(3) 0.3717(2) 0.0428(16) Uani 1 1 d . . .
N81 N 0.14033(18) 0.5758(3) 0.3950(2) 0.0365(14) Uani 1 1 d . . .
N82 N 0.0690(2) 0.5316(3) 0.3702(3) 0.0432(16) Uani 1 1 d . . .
N83 N 0.15968(18) 0.5038(2) 0.3550(2) 0.0345(14) Uani 1 1 d . . .
N84 N 0.08740(18) 0.4613(3) 0.3273(2) 0.0394(15) Uani 1 1 d . . .
N91 N 0.1697(2) 0.4580(2) 0.2850(2) 0.0378(15) Uani 1 1 d . . .
N92 N 0.09760(18) 0.4148(2) 0.2583(2) 0.0329(14) Uani 1 1 d . . .
N93 N 0.17077(19) 0.4433(2) 0.2105(3) 0.0388(15) Uani 1 1 d . . .
N94 N 0.09697(18) 0.4062(3) 0.1820(3) 0.0377(15) Uani 1 1 d . . .
N101 N 0.14965(19) 0.4921(3) 0.1306(2) 0.0341(14) Uani 1 1 d . . .
N102 N 0.07823(18) 0.4479(3) 0.1005(3) 0.0377(15) Uani 1 1 d . . .
N103 N 0.12425(18) 0.5764(3) 0.0877(2) 0.0335(14) Uani 1 1 d . . .
N104 N 0.05209(19) 0.5311(3) 0.0589(2) 0.0321(13) Uani 1 1 d . . .
N111 N 0.09759(18) 0.6769(2) 0.0894(2) 0.0318(13) Uani 1 1 d . . .
N112 N 0.0258(2) 0.6321(3) 0.0670(2) 0.0411(16) Uani 1 1 d . . .
N113 N 0.08079(18) 0.7455(2) 0.1343(2) 0.0325(13) Uani 1 1 d . . .
N114 N 0.00918(18) 0.7024(3) 0.1108(2) 0.0347(14) Uani 1 1 d . . .
N121 N 0.07060(18) 0.7951(3) 0.2023(2) 0.0349(14) Uani 1 1 d . . .
N122 N -0.0018(2) 0.7532(3) 0.1777(3) 0.0406(15) Uani 1 1 d . . .
N123 N 0.07240(18) 0.8089(3) 0.2788(2) 0.0371(14) Uani 1 1 d . . .
N124 N 0.0012(2) 0.7647(3) 0.2550(3) 0.0435(16) Uani 1 1 d . . .
N131 N 0.25968(18) 0.3517(2) 0.8551(2) 0.0298(13) Uani 1 1 d . . .
N132 N 0.21458(18) 0.2695(2) 0.8620(2) 0.0301(13) Uani 1 1 d . . .
N133 N 0.32007(17) 0.3025(2) 0.8934(2) 0.0291(12) Uani 1 1 d . . .
N134 N 0.27406(17) 0.2151(2) 0.8771(2) 0.0308(13) Uani 1 1 d . . .
N141 N 0.37500(17) 0.2424(2) 0.8796(2) 0.0256(12) Uani 1 1 d . . .
N142 N 0.32741(17) 0.1559(2) 0.8618(2) 0.0265(12) Uani 1 1 d . . .
N143 N 0.40346(16) 0.2076(2) 0.8280(2) 0.0234(11) Uani 1 1 d . . .
N144 N 0.35662(18) 0.1186(2) 0.8115(2) 0.0302(13) Uani 1 1 d . . .
N151 N 0.39613(17) 0.2015(2) 0.7430(2) 0.0291(12) Uani 1 1 d . . .
N152 N 0.35376(18) 0.1101(3) 0.7267(2) 0.0335(14) Uani 1 1 d . . .
N153 N 0.35573(18) 0.2275(2) 0.6656(2) 0.0315(13) Uani 1 1 d . . .
N154 N 0.32557(18) 0.1263(3) 0.6463(2) 0.0346(14) Uani 1 1 d . . .
N161 N 0.29870(19) 0.2750(3) 0.5988(2) 0.0350(14) Uani 1 1 d . . .
N162 N 0.26554(19) 0.1753(3) 0.5847(2) 0.0363(14) Uani 1 1 d . . .
N163 N 0.23670(18) 0.3218(3) 0.5656(2) 0.0351(14) Uani 1 1 d . . .
N164 N 0.20332(18) 0.2232(3) 0.5618(2) 0.0342(14) Uani 1 1 d . . .
N171 N 0.17786(19) 0.3721(3) 0.5788(2) 0.0346(14) Uani 1 1 d . . .
N172 N 0.14735(18) 0.2738(2) 0.5785(2) 0.0284(12) Uani 1 1 d . . .
N173 N 0.14672(19) 0.4097(3) 0.6268(2) 0.0316(13) Uani 1 1 d . . .
N174 N 0.12226(17) 0.3085(2) 0.6334(2) 0.0273(12) Uani 1 1 d . . .
N181 N 0.15635(18) 0.4174(2) 0.7132(2) 0.0305(13) Uani 1 1 d . . .
N182 N 0.12261(17) 0.3203(2) 0.7154(2) 0.0273(12) Uani 1 1 d . . .
N183 N 0.19926(17) 0.3961(2) 0.7891(2) 0.0263(12) Uani 1 1 d . . .
N184 N 0.15422(17) 0.3117(2) 0.7961(2) 0.0274(12) Uani 1 1 d . . .
C11 C 0.4140(2) 0.6157(3) 0.2987(2) 0.0243(14) Uani 1 1 d . . .
C12 C 0.5307(2) 0.6774(3) 0.3524(3) 0.0278(15) Uani 1 1 d . . .
C13 C 0.47672(19) 0.6333(3) 0.2848(3) 0.0262(14) Uani 1 1 d . . .
H13 H 0.4836 0.6129 0.2583 0.031 Uiso 1 1 calc R . .
C14 C 0.4865(2) 0.5920(3) 0.3312(3) 0.0276(15) Uani 1 1 d . . .
H14 H 0.4980 0.5519 0.3265 0.033 Uiso 1 1 calc R . .
C15 C 0.4374(2) 0.5502(3) 0.3725(3) 0.0269(14) Uani 1 1 d . . .
H15A H 0.4071 0.5378 0.3600 0.032 Uiso 1 1 calc R . .
H15B H 0.4550 0.5131 0.3783 0.032 Uiso 1 1 calc R . .
C16 C 0.5420(2) 0.6009(3) 0.4185(2) 0.0279(14) Uani 1 1 d . . .
H16A H 0.5713 0.6175 0.4307 0.034 Uiso 1 1 calc R . .
H16B H 0.5440 0.5566 0.4154 0.034 Uiso 1 1 calc R . .
C21 C 0.4166(2) 0.6051(3) 0.4324(2) 0.0259(14) Uani 1 1 d . . .
C22 C 0.5364(2) 0.6569(3) 0.4892(3) 0.0281(15) Uani 1 1 d . . .
C23 C 0.4883(2) 0.5781(3) 0.4597(2) 0.0245(14) Uani 1 1 d . . .
H23 H 0.4974 0.5353 0.4680 0.029 Uiso 1 1 calc R . .
C24 C 0.4798(2) 0.6089(3) 0.5021(3) 0.0264(14) Uani 1 1 d . . .
H24 H 0.4849 0.5807 0.5304 0.032 Uiso 1 1 calc R . .
C25 C 0.41096(19) 0.6494(3) 0.5071(2) 0.0225(13) Uani 1 1 d . . .
H25A H 0.4240 0.6346 0.5415 0.027 Uiso 1 1 calc R . .
H25B H 0.3816 0.6330 0.4926 0.027 Uiso 1 1 calc R . .
C26 C 0.5139(2) 0.7048(3) 0.5520(2) 0.0266(14) Uani 1 1 d . . .
H26A H 0.5103 0.6857 0.5808 0.032 Uiso 1 1 calc R . .
H26B H 0.5428 0.7228 0.5635 0.032 Uiso 1 1 calc R . .
C31 C 0.3767(2) 0.7487(3) 0.4767(3) 0.0292(15) Uani 1 1 d . . .
C32 C 0.4944(2) 0.8093(3) 0.5252(2) 0.0300(15) Uani 1 1 d . . .
C33 C 0.4430(2) 0.7520(3) 0.5420(2) 0.0257(14) Uani 1 1 d . . .
H33 H 0.4477 0.7429 0.5771 0.031 Uiso 1 1 calc R . .
C34 C 0.4252(2) 0.8171(3) 0.5269(2) 0.0247(14) Uani 1 1 d . . .
H34 H 0.4198 0.8377 0.5544 0.030 Uiso 1 1 calc R . .
C35 C 0.3542(2) 0.8550(3) 0.4670(2) 0.0263(14) Uani 1 1 d . . .
H35A H 0.3524 0.8772 0.4955 0.032 Uiso 1 1 calc R . .
H35B H 0.3261 0.8358 0.4492 0.032 Uiso 1 1 calc R . .
C36 C 0.4621(2) 0.9110(3) 0.5138(3) 0.0281(15) Uani 1 1 d . . .
H36A H 0.4923 0.9227 0.5218 0.034 Uiso 1 1 calc R . .
H36B H 0.4529 0.9292 0.5390 0.034 Uiso 1 1 calc R . .
C41 C 0.3362(2) 0.9058(3) 0.3866(3) 0.0268(14) Uani 1 1 d . . .
C42 C 0.45354(19) 0.9663(3) 0.4369(3) 0.0252(14) Uani 1 1 d . . .
C43 C 0.39094(19) 0.9507(3) 0.4521(3) 0.0254(14) Uani 1 1 d . . .
H43 H 0.3855 0.9719 0.4793 0.030 Uiso 1 1 calc R . .
C44 C 0.38000(18) 0.9900(3) 0.4063(3) 0.0252(14) Uani 1 1 d . . .
H44 H 0.3693 1.0306 0.4113 0.030 Uiso 1 1 calc R . .
C45 C 0.32583(19) 0.9788(3) 0.3181(3) 0.0260(14) Uani 1 1 d . . .
H45A H 0.2969 0.9610 0.3034 0.031 Uiso 1 1 calc R . .
H45B H 0.3226 1.0231 0.3192 0.031 Uiso 1 1 calc R . .
C46 C 0.4282(2) 1.0359(3) 0.3654(3) 0.0277(14) Uani 1 1 d . . .
H46A H 0.4582 1.0499 0.3799 0.033 Uiso 1 1 calc R . .
H46B H 0.4096 1.0716 0.3613 0.033 Uiso 1 1 calc R . .
C51 C 0.33699(19) 0.9194(3) 0.2528(2) 0.0227(13) Uani 1 1 d . . .
C52 C 0.4528(2) 0.9895(3) 0.3031(2) 0.0249(14) Uani 1 1 d . . .
C53 C 0.3788(2) 1.0056(3) 0.2776(2) 0.0256(14) Uani 1 1 d . . .
H53 H 0.3657 1.0462 0.2671 0.031 Uiso 1 1 calc R . .
C54 C 0.38886(18) 0.9741(3) 0.2358(3) 0.0255(14) Uani 1 1 d . . .
H54 H 0.3824 1.0007 0.2063 0.031 Uiso 1 1 calc R . .
C55 C 0.3554(2) 0.8789(3) 0.1852(3) 0.0264(14) Uani 1 1 d . . .
H55A H 0.3261 0.8624 0.1736 0.032 Uiso 1 1 calc R . .
H55B H 0.3587 0.9005 0.1572 0.032 Uiso 1 1 calc R . .
C56 C 0.4588(2) 0.9345(3) 0.2336(2) 0.0239(13) Uani 1 1 d . . .
H56A H 0.4886 0.9490 0.2487 0.029 Uiso 1 1 calc R . .
H56B H 0.4471 0.9482 0.1989 0.029 Uiso 1 1 calc R . .
C61 C 0.3749(2) 0.7736(3) 0.2106(2) 0.0252(14) Uani 1 1 d . . .
C62 C 0.49300(19) 0.8345(3) 0.2637(2) 0.0250(13) Uani 1 1 d . . .
C63 C 0.42767(18) 0.8324(3) 0.1970(2) 0.0230(13) Uani 1 1 d . . .
H63 H 0.4262 0.8435 0.1633 0.028 Uiso 1 1 calc R . .
C64 C 0.4443(2) 0.7668(3) 0.2112(3) 0.0256(14) Uani 1 1 d . . .
H64 H 0.4493 0.7460 0.1835 0.031 Uiso 1 1 calc R . .
C65 C 0.4056(2) 0.6727(3) 0.2230(3) 0.0268(14) Uani 1 1 d . . .
H65A H 0.4137 0.6551 0.1967 0.032 Uiso 1 1 calc R . .
H65B H 0.3752 0.6630 0.2153 0.032 Uiso 1 1 calc R . .
C66 C 0.5150(2) 0.7279(3) 0.2733(3) 0.0272(14) Uani 1 1 d . . .
H66A H 0.5431 0.7462 0.2924 0.033 Uiso 1 1 calc R . .
H66B H 0.5178 0.7052 0.2455 0.033 Uiso 1 1 calc R . .
C71 C 0.1233(2) 0.7198(3) 0.3759(3) 0.0328(16) Uani 1 1 d . . .
C72 C 0.0074(2) 0.6576(3) 0.3371(3) 0.0386(18) Uani 1 1 d . . .
C73 C 0.0550(2) 0.7366(4) 0.3733(3) 0.048(2) Uani 1 1 d . . .
H73 H 0.0504 0.7677 0.3956 0.058 Uiso 1 1 calc R . .
C74 C 0.0727(2) 0.6770(4) 0.4016(3) 0.044(2) Uani 1 1 d . . .
H74 H 0.0727 0.6784 0.4358 0.053 Uiso 1 1 calc R . .
C75 C 0.1456(2) 0.6288(4) 0.4252(3) 0.0394(18) Uani 1 1 d . . .
H75A H 0.1430 0.6172 0.4566 0.047 Uiso 1 1 calc R . .
H75B H 0.1747 0.6451 0.4332 0.047 Uiso 1 1 calc R . .
C76 C 0.0423(3) 0.5702(4) 0.3856(3) 0.045(2) Uani 1 1 d . . .
H76A H 0.0126 0.5551 0.3713 0.054 Uiso 1 1 calc R . .
H76B H 0.0518 0.5679 0.4220 0.054 Uiso 1 1 calc R . .
C81 C 0.1683(2) 0.5609(3) 0.3739(3) 0.0312(15) Uani 1 1 d . . .
C82 C 0.0540(2) 0.4903(3) 0.3324(3) 0.0413(19) Uani 1 1 d . . .
C83 C 0.1144(2) 0.5239(4) 0.3971(3) 0.043(2) Uani 1 1 d . . .
H83 H 0.1206 0.5116 0.4320 0.052 Uiso 1 1 calc R . .
C84 C 0.1274(2) 0.4749(4) 0.3694(3) 0.0398(18) Uani 1 1 d . . .
H84 H 0.1389 0.4385 0.3905 0.048 Uiso 1 1 calc R . .
C85 C 0.1880(2) 0.4709(3) 0.3363(3) 0.0410(19) Uani 1 1 d . . .
H85A H 0.2143 0.4950 0.3431 0.049 Uiso 1 1 calc R . .
H85B H 0.1964 0.4325 0.3547 0.049 Uiso 1 1 calc R . .
C86 C 0.0821(2) 0.4074(3) 0.2979(3) 0.048(2) Uani 1 1 d . . .
H86A H 0.0515 0.3964 0.2838 0.057 Uiso 1 1 calc R . .
H86B H 0.0978 0.3738 0.3195 0.057 Uiso 1 1 calc R . .
C91 C 0.1883(2) 0.4758(3) 0.2529(3) 0.0298(15) Uani 1 1 d . . .
C92 C 0.0720(2) 0.4094(3) 0.2090(3) 0.0368(18) Uani 1 1 d . . .
C93 C 0.1420(2) 0.4054(3) 0.2656(3) 0.0388(18) Uani 1 1 d . . .
H93 H 0.1538 0.3688 0.2861 0.047 Uiso 1 1 calc R . .
C94 C 0.1417(2) 0.3978(3) 0.2128(3) 0.0375(18) Uani 1 1 d . . .
H94 H 0.1518 0.3567 0.2082 0.045 Uiso 1 1 calc R . .
C95 C 0.1800(2) 0.4545(3) 0.1666(3) 0.0369(18) Uani 1 1 d . . .
H95A H 0.2085 0.4735 0.1767 0.044 Uiso 1 1 calc R . .
H95B H 0.1813 0.4153 0.1511 0.044 Uiso 1 1 calc R . .
C96 C 0.0802(2) 0.3952(3) 0.1303(3) 0.0400(18) Uani 1 1 d . . .
H96A H 0.0510 0.3784 0.1209 0.048 Uiso 1 1 calc R . .
H96B H 0.0980 0.3642 0.1229 0.048 Uiso 1 1 calc R . .
C101 C 0.1569(2) 0.5526(3) 0.1268(3) 0.0334(17) Uani 1 1 d . . .
C102 C 0.0425(2) 0.4818(3) 0.0798(3) 0.0313(15) Uani 1 1 d . . .
C103 C 0.1139(2) 0.4709(3) 0.0895(3) 0.041(2) Uani 1 1 d . . .
H103 H 0.1231 0.4412 0.0697 0.049 Uiso 1 1 calc R . .
C104 C 0.0953(2) 0.5285(3) 0.0590(3) 0.0365(17) Uani 1 1 d . . .
H104 H 0.0951 0.5256 0.0248 0.044 Uiso 1 1 calc R . .
C105 C 0.1233(3) 0.6377(4) 0.0717(3) 0.043(2) Uani 1 1 d . . .
H10A H 0.1117 0.6387 0.0352 0.052 Uiso 1 1 calc R . .
H10B H 0.1528 0.6535 0.0835 0.052 Uiso 1 1 calc R . .
C106 C 0.0210(2) 0.5783(3) 0.0363(3) 0.0347(16) Uani 1 1 d . . .
H10C H -0.0080 0.5616 0.0282 0.042 Uiso 1 1 calc R . .
H10D H 0.0235 0.5904 0.0049 0.042 Uiso 1 1 calc R . .
C111 C 0.1133(2) 0.7155(3) 0.1276(2) 0.0299(15) Uani 1 1 d . . .
C112 C -0.0009(2) 0.6450(3) 0.0905(3) 0.0322(16) Uani 1 1 d . . .
C113 C 0.0515(2) 0.6837(3) 0.0636(3) 0.0339(16) Uani 1 1 d . . .
H113 H 0.0440 0.6970 0.0287 0.041 Uiso 1 1 calc R . .
C114 C 0.0392(2) 0.7316(3) 0.0943(3) 0.0363(17) Uani 1 1 d . . .
H114 H 0.0266 0.7682 0.0741 0.044 Uiso 1 1 calc R . .
C115 C 0.0861(2) 0.8008(3) 0.1638(3) 0.0381(18) Uani 1 1 d . . .
H11A H 0.1168 0.8114 0.1782 0.046 Uiso 1 1 calc R . .
H11B H 0.0709 0.8342 0.1419 0.046 Uiso 1 1 calc R . .
C116 C -0.0198(2) 0.7373(3) 0.1277(3) 0.0388(18) Uani 1 1 d . . .
H11C H -0.0283 0.7745 0.1077 0.047 Uiso 1 1 calc R . .
H11D H -0.0459 0.7133 0.1219 0.047 Uiso 1 1 calc R . .
C121 C 0.0972(2) 0.8009(3) 0.2510(3) 0.0381(17) Uani 1 1 d . . .
C122 C -0.0178(2) 0.7336(3) 0.2118(3) 0.0391(18) Uani 1 1 d . . .
C123 C 0.0263(2) 0.8054(3) 0.1961(4) 0.046(2) Uani 1 1 d . . .
H123 H 0.0144 0.8421 0.1756 0.055 Uiso 1 1 calc R . .
C124 C 0.0276(2) 0.8130(3) 0.2488(3) 0.0396(18) Uani 1 1 d . . .
H124 H 0.0159 0.8532 0.2529 0.048 Uiso 1 1 calc R . .
C125 C 0.0900(2) 0.8126(3) 0.3319(3) 0.0421(19) Uani 1 1 d . . .
H12A H 0.0743 0.8437 0.3425 0.051 Uiso 1 1 calc R . .
H12B H 0.1202 0.8255 0.3429 0.051 Uiso 1 1 calc R . .
C126 C -0.0115(2) 0.7579(4) 0.2968(3) 0.046(2) Uani 1 1 d . . .
H12C H -0.0409 0.7415 0.2849 0.055 Uiso 1 1 calc R . .
H12D H -0.0123 0.7984 0.3109 0.055 Uiso 1 1 calc R . .
C131 C 0.3026(2) 0.3494(3) 0.8625(2) 0.0244(14) Uani 1 1 d . . .
C132 C 0.2301(2) 0.2132(3) 0.8567(3) 0.0308(15) Uani 1 1 d . . .
C133 C 0.2497(2) 0.3111(3) 0.8876(2) 0.0263(14) Uani 1 1 d . . .
H133 H 0.2451 0.3330 0.9151 0.032 Uiso 1 1 calc R . .
C134 C 0.2895(2) 0.2694(3) 0.9068(3) 0.0273(14) Uani 1 1 d . . .
H134 H 0.2995 0.2614 0.9430 0.033 Uiso 1 1 calc R . .
C135 C 0.3652(2) 0.2870(3) 0.9111(3) 0.0294(15) Uani 1 1 d . . .
H13A H 0.3742 0.2707 0.9449 0.035 Uiso 1 1 calc R . .
H13B H 0.3820 0.3240 0.9125 0.035 Uiso 1 1 calc R . .
C136 C 0.2982(2) 0.1596(3) 0.8870(3) 0.0297(15) Uani 1 1 d . . .
H13C H 0.2781 0.1252 0.8767 0.036 Uiso 1 1 calc R . .
H13D H 0.3145 0.1562 0.9229 0.036 Uiso 1 1 calc R . .
C141 C 0.3937(2) 0.2585(3) 0.8471(2) 0.0276(14) Uani 1 1 d . . .
C142 C 0.3211(2) 0.1194(3) 0.8216(3) 0.0285(15) Uani 1 1 d . . .
C143 C 0.3706(2) 0.1777(3) 0.8826(3) 0.0288(15) Uani 1 1 d . . .
H143 H 0.3859 0.1625 0.9169 0.035 Uiso 1 1 calc R . .
C144 C 0.3907(2) 0.1528(3) 0.8468(3) 0.0284(15) Uani 1 1 d . . .
H144 H 0.4160 0.1267 0.8645 0.034 Uiso 1 1 calc R . .
C145 C 0.4247(2) 0.2091(3) 0.7934(3) 0.0318(16) Uani 1 1 d . . .
H14A H 0.4397 0.2482 0.7967 0.038 Uiso 1 1 calc R . .
H14B H 0.4465 0.1767 0.8020 0.038 Uiso 1 1 calc R . .
C146 C 0.3615(2) 0.0792(3) 0.7731(3) 0.0299(15) Uani 1 1 d . . .
H14C H 0.3908 0.0624 0.7856 0.036 Uiso 1 1 calc R . .
H14D H 0.3413 0.0450 0.7670 0.036 Uiso 1 1 calc R . .
C151 C 0.3765(2) 0.2491(3) 0.7122(2) 0.0250(14) Uani 1 1 d . . .
C152 C 0.3187(2) 0.0989(3) 0.6847(3) 0.0355(17) Uani 1 1 d . . .
C153 C 0.3866(2) 0.1440(3) 0.7175(3) 0.0330(16) Uani 1 1 d . . .
H153 H 0.4127 0.1194 0.7229 0.040 Uiso 1 1 calc R . .
C154 C 0.3635(2) 0.1633(3) 0.6631(3) 0.0345(16) Uani 1 1 d . . .
H154 H 0.3816 0.1554 0.6435 0.041 Uiso 1 1 calc R . .
C155 C 0.3439(2) 0.2682(4) 0.6238(3) 0.0380(17) Uani 1 1 d . . .
H15C H 0.3567 0.3082 0.6354 0.046 Uiso 1 1 calc R . .
H15D H 0.3561 0.2529 0.6001 0.046 Uiso 1 1 calc R . .
C156 C 0.2945(2) 0.1267(3) 0.5968(3) 0.0378(17) Uani 1 1 d . . .
H15E H 0.3097 0.1269 0.5738 0.045 Uiso 1 1 calc R . .
H15F H 0.2780 0.0887 0.5913 0.045 Uiso 1 1 calc R . .
C161 C 0.2773(2) 0.3281(3) 0.5980(2) 0.0309(15) Uani 1 1 d . . .
C162 C 0.2239(2) 0.1709(3) 0.5807(3) 0.0364(17) Uani 1 1 d . . .
C163 C 0.2722(2) 0.2319(3) 0.5634(3) 0.0323(16) Uani 1 1 d . . .
H163 H 0.2830 0.2246 0.5365 0.039 Uiso 1 1 calc R . .
C164 C 0.2278(2) 0.2617(3) 0.5432(3) 0.0336(16) Uani 1 1 d . . .
H164 H 0.2157 0.2637 0.5064 0.040 Uiso 1 1 calc R . .
C165 C 0.2057(2) 0.3710(3) 0.5510(3) 0.0344(16) Uani 1 1 d . . .
H16C H 0.1879 0.3669 0.5155 0.041 Uiso 1 1 calc R . .
H16D H 0.2212 0.4098 0.5557 0.041 Uiso 1 1 calc R . .
C166 C 0.1584(2) 0.2298(3) 0.5487(3) 0.0344(16) Uani 1 1 d . . .
H16E H 0.1462 0.1903 0.5521 0.041 Uiso 1 1 calc R . .
H16F H 0.1453 0.2420 0.5136 0.041 Uiso 1 1 calc R . .
C171 C 0.1814(2) 0.4154(3) 0.6133(3) 0.0335(16) Uani 1 1 d . . .
C172 C 0.1389(2) 0.2588(3) 0.6187(3) 0.0281(15) Uani 1 1 d . . .
C173 C 0.1388(2) 0.3368(3) 0.5652(3) 0.0326(15) Uani 1 1 d . . .
H173 H 0.1196 0.3425 0.5299 0.039 Uiso 1 1 calc R . .
C174 C 0.1189(2) 0.3607(3) 0.6018(3) 0.0289(15) Uani 1 1 d . . .
H174 H 0.0887 0.3742 0.5846 0.035 Uiso 1 1 calc R . .
C175 C 0.1423(2) 0.4460(3) 0.6651(3) 0.0346(16) Uani 1 1 d . . .
H17A H 0.1120 0.4575 0.6552 0.042 Uiso 1 1 calc R . .
H17B H 0.1589 0.4836 0.6680 0.042 Uiso 1 1 calc R . .
C176 C 0.0982(2) 0.3028(3) 0.6650(2) 0.0290(14) Uani 1 1 d . . .
H17C H 0.0723 0.3284 0.6518 0.035 Uiso 1 1 calc R . .
H17D H 0.0888 0.2605 0.6645 0.035 Uiso 1 1 calc R . .
C181 C 0.1963(2) 0.4244(3) 0.7464(3) 0.0309(16) Uani 1 1 d . . .
C182 C 0.13321(19) 0.2802(3) 0.7537(3) 0.0267(14) Uani 1 1 d . . .
C183 C 0.1294(2) 0.3830(3) 0.7325(3) 0.0260(14) Uani 1 1 d . . .
H183 H 0.1019 0.4041 0.7273 0.031 Uiso 1 1 calc R . .
C184 C 0.1572(2) 0.3758(3) 0.7872(3) 0.0284(15) Uani 1 1 d . . .
H184 H 0.1466 0.4011 0.8084 0.034 Uiso 1 1 calc R . .
C185 C 0.2353(2) 0.4064(3) 0.8357(3) 0.0302(15) Uani 1 1 d . . .
H18A H 0.2545 0.4371 0.8304 0.036 Uiso 1 1 calc R . .
H18B H 0.2245 0.4225 0.8603 0.036 Uiso 1 1 calc R . .
C186 C 0.1704(2) 0.2842(3) 0.8443(3) 0.0299(15) Uani 1 1 d . . .
H18C H 0.1654 0.3120 0.8680 0.036 Uiso 1 1 calc R . .
H18D H 0.1539 0.2469 0.8432 0.036 Uiso 1 1 calc R . .
O1M O 0.64575(15) 0.8350(2) 0.4696(2) 0.0433(13) Uani 1 1 d . . .
O2M O 0.57066(16) 0.9241(2) 0.50613(19) 0.0380(12) Uani 1 1 d . . .
O3M O 0.2935(2) 0.2519(3) 0.7719(2) 0.0566(16) Uani 1 1 d . . .
O4M O 0.29450(17) 0.4143(2) 0.7156(2) 0.0395(12) Uani 1 1 d . . .
O5M O -0.05160(18) 0.4321(3) 0.1303(3) 0.0629(18) Uani 1 1 d . . .
O11M O 0.29098(13) 0.70715(19) 0.25819(16) 0.0249(9) Uani 1 1 d . . .
H11M H 0.3094 0.7103 0.2384 0.030 Uiso 1 1 calc R . .
O12M O 0.28862(14) 0.6277(2) 0.40228(18) 0.0337(11) Uani 1 1 d . . .
H12M H 0.2983 0.6088 0.4337 0.040 Uiso 1 1 calc R . .
O13M O 0.31569(15) 0.5234(2) 0.34003(19) 0.0347(11) Uani 1 1 d . . .
O21M O 0.28793(13) 0.72956(18) 0.35084(16) 0.0226(9) Uani 1 1 d . . .
H21M H 0.3062 0.7446 0.3844 0.027 Uiso 1 1 calc R . .
O22M O 0.23518(15) 0.7909(2) 0.18999(17) 0.0295(10) Uani 1 1 d . . .
H22M H 0.2290 0.8151 0.1614 0.035 Uiso 1 1 calc R . .
O31M O 0.24168(13) 0.62918(18) 0.29706(16) 0.0233(9) Uani 1 1 d . . .
H31M H 0.2322 0.5866 0.2978 0.028 Uiso 1 1 calc R . .
O32M O 0.21989(14) 0.81437(19) 0.34792(17) 0.0290(10) Uani 1 1 d . . .
H32M H 0.2080 0.8458 0.3608 0.035 Uiso 1 1 calc R . .
O33M O 0.24268(17) 0.7225(2) 0.4398(2) 0.0427(13) Uani 1 1 d . . .
O41M O 0.21134(13) 0.74415(19) 0.26692(16) 0.0230(9) Uani 1 1 d . . .
H41M H 0.1846 0.7685 0.2523 0.028 Uiso 1 1 calc R . .
O42M O 0.27946(15) 0.5820(2) 0.23649(18) 0.0300(10) Uani 1 1 d . . .
H42M H 0.2849 0.5470 0.2211 0.036 Uiso 1 1 calc R . .
O43M O 0.24174(16) 0.6737(2) 0.13762(19) 0.0364(12) Uani 1 1 d . . .
O11N O 0.53042(15) 0.5662(2) 0.6792(2) 0.0388(12) Uani 1 1 d . . .
O12N O 0.48699(16) 0.6369(2) 0.63770(19) 0.0359(11) Uani 1 1 d . . .
O13N O 0.48181(16) 0.5468(2) 0.6070(2) 0.0380(12) Uani 1 1 d . . .
O21N O 0.4004(3) 0.4848(4) 0.5002(3) 0.101(3) Uani 1 1 d . . .
O22N O 0.4249(3) 0.4531(3) 0.4420(3) 0.080(2) Uani 1 1 d . . .
O23N O 0.3585(2) 0.4567(3) 0.4267(2) 0.066(2) Uani 1 1 d . . .
O31N O 0.3877(2) 0.7615(3) 0.6079(3) 0.072(2) Uani 1 1 d . . .
O32N O 0.3296(3) 0.7850(4) 0.5524(3) 0.100(3) Uani 1 1 d . . .
O33N O 0.3684(2) 0.8540(3) 0.5961(3) 0.079(2) Uani 1 1 d . . .
O41N O 0.0687(3) 0.3435(4) 0.0166(3) 0.082(2) Uani 1 1 d . . .
O42N O 0.0384(3) 0.2786(3) 0.0499(3) 0.084(2) Uani 1 1 d . . .
O43N O 0.0572(2) 0.2504(3) -0.0082(3) 0.0677(19) Uani 1 1 d . . .
O51N O 0.3091(2) 1.0834(3) 0.4507(2) 0.0657(18) Uani 1 1 d . . .
O52N O 0.2964(2) 0.9898(3) 0.4368(3) 0.076(2) Uani 1 1 d . . .
O53N O 0.2506(3) 1.0411(3) 0.4523(3) 0.080(2) Uani 1 1 d . . .
O61N O 0.2561(2) 0.1769(3) 0.9656(2) 0.0562(16) Uani 1 1 d . . .
O62N O 0.2518(2) 0.0793(3) 0.9750(3) 0.078(2) Uani 1 1 d . . .
O63N O 0.1945(3) 0.1324(4) 0.9358(3) 0.080(2) Uani 1 1 d . . .
O71N O -0.0949(3) 0.8907(4) 0.0612(3) 0.088(3) Uani 1 1 d . . .
O72N O -0.0243(3) 0.8867(4) 0.0946(3) 0.085(2) Uani 1 1 d . . .
O73N O -0.0530(3) 0.9509(4) 0.0419(3) 0.088(2) Uani 1 1 d . . .
N1N N 0.49990(18) 0.5831(3) 0.6420(2) 0.0299(13) Uani 1 1 d . . .
N2N N 0.3968(3) 0.4652(3) 0.4556(3) 0.058(2) Uani 1 1 d . . .
N3N N 0.3629(2) 0.7977(3) 0.5900(3) 0.0499(18) Uani 1 1 d . . .
N4N N 0.0549(3) 0.2918(4) 0.0184(3) 0.067(2) Uani 1 1 d . . .
N5N N 0.2867(3) 1.0369(3) 0.4481(3) 0.0510(18) Uani 1 1 d . . .
N6N N 0.2363(3) 0.1320(4) 0.9599(4) 0.070(2) Uani 1 1 d . . .
N7N N -0.0607(4) 0.9070(4) 0.0645(3) 0.069(2) Uani 1 1 d . . .
O11S O 0.37833(13) 0.71175(19) 0.35756(18) 0.0279(10) Uani 1 1 d . . .
O12S O 0.35557(13) 0.8021(2) 0.32361(18) 0.0298(10) Uani 1 1 d . . .
O21S O 0.22549(13) 0.8910(2) 0.25971(19) 0.0316(11) Uani 1 1 d . . .
O22S O 0.17531(15) 0.8820(2) 0.18480(19) 0.0358(11) Uani 1 1 d . . .
O31S O 0.14804(14) 0.6616(2) 0.28766(17) 0.0304(10) Uani 1 1 d . . .
O32S O 0.15270(14) 0.6292(2) 0.21713(16) 0.0274(10) Uani 1 1 d . . .
O41S O 0.72584(19) 1.0757(3) 0.3919(2) 0.0516(15) Uani 1 1 d . . .
O42S O 0.67301(19) 1.0758(3) 0.3151(2) 0.0495(14) Uani 1 1 d . . .
N15S N 0.51249(15) 0.8322(2) 0.4016(2) 0.0233(11) Uani 1 1 d . . .
N25S N 0.09827(19) 0.9786(3) 0.2823(3) 0.0428(17) Uani 1 1 d . . .
N35S N 0.00970(17) 0.5567(2) 0.2058(2) 0.0278(12) Uani 1 1 d . . .
N45S N 0.6036(2) 0.9533(3) 0.4035(3) 0.0447(16) Uani 1 1 d . . .
C11S C 0.3837(2) 0.7652(3) 0.3473(3) 0.0275(15) Uani 1 1 d . . .
C12S C 0.42942(19) 0.7891(3) 0.3667(2) 0.0247(14) Uani 1 1 d . . .
C13S C 0.4614(2) 0.7553(3) 0.4003(3) 0.0296(15) Uani 1 1 d . . .
H13S H 0.4553 0.7177 0.4117 0.036 Uiso 1 1 calc R . .
C14S C 0.5031(2) 0.7778(3) 0.4171(3) 0.0282(15) Uani 1 1 d . . .
H14S H 0.5256 0.7547 0.4399 0.034 Uiso 1 1 calc R . .
C16S C 0.48007(19) 0.8626(3) 0.3685(2) 0.0235(13) Uani 1 1 d . . .
H16S H 0.4863 0.8996 0.3562 0.028 Uiso 1 1 calc R . .
C17S C 0.4383(2) 0.8436(3) 0.3512(3) 0.0310(15) Uani 1 1 d . . .
H17S H 0.4162 0.8678 0.3290 0.037 Uiso 1 1 calc R . .
C21S C 0.1883(2) 0.8989(3) 0.2282(3) 0.0249(14) Uani 1 1 d . . .
C22S C 0.1571(2) 0.9304(3) 0.2463(3) 0.0278(15) Uani 1 1 d . . .
C23S C 0.1693(2) 0.9470(3) 0.2945(3) 0.0299(15) Uani 1 1 d . . .
H23S H 0.1982 0.9424 0.3163 0.036 Uiso 1 1 calc R . .
C24S C 0.1395(2) 0.9708(3) 0.3119(3) 0.0404(18) Uani 1 1 d . . .
H24S H 0.1485 0.9818 0.3456 0.048 Uiso 1 1 calc R . .
C26S C 0.0872(2) 0.9633(3) 0.2354(4) 0.042(2) Uani 1 1 d . . .
H26S H 0.0584 0.9695 0.2140 0.050 Uiso 1 1 calc R . .
C27S C 0.11541(19) 0.9383(3) 0.2152(3) 0.0279(15) Uani 1 1 d . . .
H27S H 0.1059 0.9274 0.1814 0.033 Uiso 1 1 calc R . .
C31S C 0.13431(19) 0.6353(3) 0.2473(2) 0.0231(13) Uani 1 1 d . . .
C32S C 0.09082(19) 0.6081(3) 0.2320(2) 0.0235(13) Uani 1 1 d . . .
C33S C 0.0652(2) 0.6204(3) 0.2596(3) 0.0321(16) Uani 1 1 d . . .
H33S H 0.0751 0.6461 0.2876 0.039 Uiso 1 1 calc R . .
C34S C 0.0250(2) 0.5935(3) 0.2440(3) 0.0336(16) Uani 1 1 d . . .
H34S H 0.0074 0.6022 0.2621 0.040 Uiso 1 1 calc R . .
C36S C 0.03441(19) 0.5454(3) 0.1802(3) 0.0251(14) Uani 1 1 d . . .
H36S H 0.0238 0.5190 0.1526 0.030 Uiso 1 1 calc R . .
C37S C 0.07491(19) 0.5703(3) 0.1919(2) 0.0228(13) Uani 1 1 d . . .
H37S H 0.0913 0.5613 0.1725 0.027 Uiso 1 1 calc R . .
C41S C 0.6873(2) 1.0633(4) 0.3580(3) 0.0430(19) Uani 1 1 d . . .
C42S C 0.6573(3) 1.0262(3) 0.3741(3) 0.0417(19) Uani 1 1 d . . .
C43S C 0.6190(3) 1.0058(4) 0.3406(3) 0.0445(19) Uani 1 1 d . . .
H43S H 0.6099 1.0168 0.3069 0.053 Uiso 1 1 calc R . .
C44S C 0.5933(3) 0.9685(4) 0.3569(3) 0.051(2) Uani 1 1 d . . .
H44S H 0.5673 0.9535 0.3332 0.062 Uiso 1 1 calc R . .
C46S C 0.6406(2) 0.9766(4) 0.4377(3) 0.0449(19) Uani 1 1 d . . .
H46S H 0.6482 0.9675 0.4716 0.054 Uiso 1 1 calc R . .
C47S C 0.66856(4) 1.01510(5) 0.42265(4) 0.0436(19) Uani 1 1 d . . .
H47S H 0.6939 1.0318 0.4463 0.052 Uiso 1 1 calc R . .
O1W O 0.26185(4) 0.85918(5) 0.52325(4) 0.0531(15) Uani 1 1 d R . .
O2W O 0.49355(4) 0.31068(5) 0.86035(4) 0.0532(15) Uani 1 1 d R . .
O3W O 0.25065(4) 0.55888(5) 0.65605(4) 0.0483(14) Uani 1 1 d R . .
O4W O 0.43655(4) 0.39898(5) 0.73996(4) 0.0667(19) Uani 1 1 d R . .
O5W O 0.23755(4) 0.89298(5) 0.42735(4) 0.0551(15) Uani 1 1 d R . .
O6W O 0.30085(4) 0.50188(5) 0.61515(4) 0.0589(16) Uani 1 1 d R . .
O7W O 0.64255(4) 0.71568(5) 0.48545(4) 0.0381(12) Uani 1 1 d R . .
O8W O 0.18995(4) 0.78628(5) 0.48095(4) 0.0553(15) Uani 1 1 d R . .
O9W O 0.20115(4) 0.00338(5) 0.56395(4) 0.0574(16) Uani 1 1 d R . .
O10W O -0.10105(4) 0.60568(5) 0.14695(4) 0.0569(16) Uani 1 1 d R . .
O11W O 0.40185(4) 0.54938(5) 0.60825(4) 0.0619(17) Uani 1 1 d R . .
O12W O -0.00985(4) 0.17818(5) 0.04275(4) 0.0691(19) Uani 1 1 d R . .
O13W O -0.02955(4) 0.33988(5) 0.06315(4) 0.0698(19) Uani 1 1 d R . .
O14W O 0.11150(4) 0.91817(5) 0.09060(4) 0.0678(18) Uani 1 1 d R . .
O15W O 0.04235(4) 0.97348(5) 0.09995(4) 0.077(2) Uani 1 1 d R . .
O16W O 0.24065(4) 0.18318(5) 0.69705(4) 0.0663(18) Uani 1 1 d R . .
O17W O 0.21175(4) 1.14668(5) 0.47125(4) 0.078(2) Uani 1 1 d R . .
O18W O 0.26445(4) 0.78378(5) 0.10915(4) 0.0657(18) Uani 1 1 d R . .
O19W O -0.08460(4) 0.51307(5) 0.05650(4) 0.076(2) Uani 1 1 d R . .
O20W O 0.12730(4) 0.21667(5) 0.92050(4) 0.078(2) Uani 1 1 d R . .
O21W O 0.31840(4) 0.56427(5) 0.54570(4) 0.0709(19) Uani 1 1 d R . .
O22W O 0.29340(4) 0.52197(5) 0.44720(4) 0.080(2) Uani 1 1 d R . .
O23W O -0.12330(4) 0.65997(5) 0.05610(4) 0.079(2) Uani 1 1 d R . .
O24W O 0.39830(4) 0.43327(5) 0.64021(4) 0.078(2) Uani 1 1 d R . .
O25W O -0.08280(4) 0.19027(5) -0.03760(4) 0.073(2) Uani 1 1 d R . .
O26W O 0.02240(4) 0.06747(5) 0.03370(4) 0.087(2) Uani 1 1 d R . .
O27W O 0.28891(4) 0.68601(5) 0.53601(4) 0.069(4) Uani 0.50 1 d PR . .
O28W O 0.17170(4) -0.01303(5) 0.46290(4) 0.083(2) Uani 1 1 d R . .
O29W O 0.20140(4) 0.52037(5) 0.49550(4) 0.090(2) Uani 1 1 d R . .
O30W O 0.54100(4) 0.40257(5) 0.84840(4) 0.096(3) Uani 1 1 d R . .
O31W O 0.30741(4) 0.67221(5) 0.51681(4) 0.077(4) Uani 0.50 1 d PR . .
O32W O 0.12810(4) 0.87447(5) 0.44610(4) 0.094(3) Uani 1 1 d R . .
O33W O 0.22070(4) 0.88237(5) 0.06330(4) 0.092(2) Uani 1 1 d R . .
O34W O 0.16070(4) 0.70147(5) 0.52790(4) 0.080(2) Uani 1 1 d R . .
O35W O 0.13310(4) 0.50477(5) 0.52391(4) 0.095(3) Uani 1 1 d R . .
O36W O 0.65980(4) 0.59437(5) 0.46390(4) 0.078(2) Uani 1 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O11M La1 O31M 73.08(14) . . ?
O11M La1 O11S 83.50(15) . . ?
O31M La1 O11S 142.28(14) . . ?
O11M La1 O21M 68.71(14) . . ?
O31M La1 O21M 69.68(13) . . ?
O11S La1 O21M 74.46(13) . . ?
O11M La1 O11 84.60(14) . . ?
O31M La1 O11 134.64(15) . . ?
O11S La1 O11 69.45(15) . . ?
O21M La1 O11 137.06(13) . . ?
O11M La1 O21 151.53(14) . . ?
O31M La1 O21 132.06(14) . . ?
O11S La1 O21 68.14(14) . . ?
O21M La1 O21 104.44(14) . . ?
O11 La1 O21 83.11(15) . . ?
O11M La1 O13M 135.49(15) . . ?
O31M La1 O13M 82.65(14) . . ?
O11S La1 O13M 133.11(15) . . ?
O21M La1 O13M 135.64(14) . . ?
O11 La1 O13M 86.93(15) . . ?
O21 La1 O13M 69.28(14) . . ?
O11M La1 O12M 124.09(14) . . ?
O31M La1 O12M 67.01(14) . . ?
O11S La1 O12M 105.57(15) . . ?
O21M La1 O12M 61.71(14) . . ?
O11 La1 O12M 150.82(14) . . ?
O21 La1 O12M 68.87(14) . . ?
O13M La1 O12M 75.94(15) . . ?
O11M La1 O42M 65.37(13) . . ?
O31M La1 O42M 63.03(13) . . ?
O11S La1 O42M 131.92(14) . . ?
O21M La1 O42M 120.96(14) . . ?
O11 La1 O42M 71.85(14) . . ?
O21 La1 O42M 133.20(13) . . ?
O13M La1 O42M 70.46(14) . . ?
O12M La1 O42M 122.03(14) . . ?
O11M La1 La3 80.13(10) . . ?
O31M La1 La3 36.54(10) . . ?
O11S La1 La3 111.46(10) . . ?
O21M La1 La3 37.64(9) . . ?
O11 La1 La3 164.44(11) . . ?
O21 La1 La3 111.93(10) . . ?
O13M La1 La3 101.85(11) . . ?
O12M La1 La3 44.74(10) . . ?
O42M La1 La3 98.75(9) . . ?
O11M La1 La4 37.79(10) . . ?
O31M La1 La4 39.18(10) . . ?
O11S La1 La4 120.86(11) . . ?
O21M La1 La4 76.77(10) . . ?
O11 La1 La4 102.50(11) . . ?
O21 La1 La4 170.53(9) . . ?
O13M La1 La4 103.12(11) . . ?
O12M La1 La4 104.28(10) . . ?
O42M La1 La4 44.24(9) . . ?
La3 La1 La4 63.192(14) . . ?
O11M La1 La2 35.78(10) . . ?
O31M La1 La2 75.14(10) . . ?
O11S La1 La2 68.72(10) . . ?
O21M La1 La2 34.52(10) . . ?
O11 La1 La2 108.28(10) . . ?
O21 La1 La2 127.28(10) . . ?
O13M La1 La2 157.78(11) . . ?
O12M La1 La2 95.52(10) . . ?
O42M La1 La2 98.35(9) . . ?
La3 La1 La2 59.893(10) . . ?
La4 La1 La2 58.550(9) . . ?
O21M La2 O21S 133.23(15) . . ?
O21M La2 O12S 79.39(14) . . ?
O21S La2 O12S 133.00(15) . . ?
O21M La2 O41M 70.68(14) . . ?
O21S La2 O41M 84.08(14) . . ?
O12S La2 O41M 142.89(14) . . ?
O21M La2 O11M 69.16(14) . . ?
O21S La2 O11M 138.92(15) . . ?
O12S La2 O11M 77.51(14) . . ?
O41M La2 O11M 71.73(13) . . ?
O21M La2 O41 81.29(15) . . ?
O21S La2 O41 81.96(15) . . ?
O12S La2 O41 69.57(15) . . ?
O41M La2 O41 124.68(13) . . ?
O11M La2 O41 139.11(15) . . ?
O21M La2 O51 148.49(14) . . ?
O21S La2 O51 72.36(14) . . ?
O12S La2 O51 69.15(15) . . ?
O41M La2 O51 138.48(15) . . ?
O11M La2 O51 104.58(14) . . ?
O41 La2 O51 85.98(15) . . ?
O21M La2 O22M 125.38(14) . . ?
O21S La2 O22M 73.82(15) . . ?
O12S La2 O22M 118.57(15) . . ?
O41M La2 O22M 66.61(13) . . ?
O11M La2 O22M 66.29(14) . . ?
O41 La2 O22M 152.27(14) . . ?
O51 La2 O22M 74.10(14) . . ?
O21M La2 O32M 64.15(13) . . ?
O21S La2 O32M 69.13(14) . . ?
O12S La2 O32M 125.36(14) . . ?
O41M La2 O32M 59.01(13) . . ?
O11M La2 O32M 120.08(13) . . ?
O41 La2 O32M 65.98(13) . . ?
O51 La2 O32M 134.66(13) . . ?
O22M La2 O32M 115.64(13) . . ?
O21M La2 La4 78.05(10) . . ?
O21S La2 La4 104.93(11) . . ?
O12S La2 La4 116.02(11) . . ?
O41M La2 La4 37.24(9) . . ?
O11M La2 La4 38.51(10) . . ?
O41 La2 La4 156.88(10) . . ?
O51 La2 La4 117.13(11) . . ?
O22M La2 La4 47.37(9) . . ?
O32M La2 La4 95.43(8) . . ?
O21M La2 La3 35.94(9) . . ?
O21S La2 La3 102.99(11) . . ?
O12S La2 La3 115.33(11) . . ?
O41M La2 La3 38.56(10) . . ?
O11M La2 La3 78.33(10) . . ?
O41 La2 La3 94.21(10) . . ?
O51 La2 La3 175.29(10) . . ?
O22M La2 La3 104.10(9) . . ?
O32M La2 La3 41.96(8) . . ?
La4 La2 La3 62.848(13) . . ?
O21M La2 La1 35.86(10) . . ?
O21S La2 La1 158.88(11) . . ?
O12S La2 La1 67.93(10) . . ?
O41M La2 La1 74.96(10) . . ?
O11M La2 La1 34.90(10) . . ?
O41 La2 La1 107.72(11) . . ?
O51 La2 La1 125.97(10) . . ?
O22M La2 La1 99.63(10) . . ?
O32M La2 La1 97.15(8) . . ?
La4 La2 La1 59.094(13) . . ?
La3 La2 La1 58.437(10) . . ?
O31M La3 O21M 70.93(14) . . ?
O31M La3 O31S 80.15(14) . . ?
O21M La3 O31S 139.93(15) . . ?
O31M La3 O71 148.25(14) . . ?
O21M La3 O71 139.38(15) . . ?
O31S La3 O71 68.98(15) . . ?
O31M La3 O81 80.37(15) . . ?
O21M La3 O81 128.67(14) . . ?
O31S La3 O81 70.14(15) . . ?
O71 La3 O81 82.29(15) . . ?
O31M La3 O41M 67.49(14) . . ?
O21M La3 O41M 69.06(14) . . ?
O31S La3 O41M 74.59(14) . . ?
O71 La3 O41M 109.41(15) . . ?
O81 La3 O41M 135.52(14) . . ?
O31M La3 O33M 137.41(16) . . ?
O21M La3 O33M 87.87(16) . . ?
O31S La3 O33M 131.65(16) . . ?
O71 La3 O33M 66.71(16) . . ?
O81 La3 O33M 85.58(16) . . ?
O41M La3 O33M 138.81(15) . . ?
O31M La3 O32M 125.79(14) . . ?
O21M La3 O32M 70.35(14) . . ?
O31S La3 O32M 108.13(15) . . ?
O71 La3 O32M 73.06(15) . . ?
O81 La3 O32M 153.66(14) . . ?
O41M La3 O32M 64.04(14) . . ?
O33M La3 O32M 76.39(15) . . ?
O31M La3 O12M 67.45(15) . . ?
O21M La3 O12M 62.46(14) . . ?
O31S La3 O12M 129.79(15) . . ?
O71 La3 O12M 128.39(15) . . ?
O81 La3 O12M 67.51(14) . . ?
O41M La3 O12M 121.61(13) . . ?
O33M La3 O12M 70.01(16) . . ?
O32M La3 O12M 121.81(14) . . ?
O31M La3 La1 36.92(10) . . ?
O21M La3 La1 38.62(10) . . ?
O31S La3 La1 116.95(10) . . ?
O71 La3 La1 172.77(11) . . ?
O81 La3 La1 95.71(10) . . ?
O41M La3 La1 76.88(9) . . ?
O33M La3 La1 106.27(12) . . ?
O32M La3 La1 107.59(10) . . ?
O12M La3 La1 44.93(10) . . ?
O31M La3 La2 76.76(10) . . ?
O21M La3 La2 35.46(10) . . ?
O31S La3 La2 111.83(11) . . ?
O71 La3 La2 121.09(12) . . ?
O81 La3 La2 156.18(11) . . ?
O41M La3 La2 37.30(9) . . ?
O33M La3 La2 106.95(12) . . ?
O32M La3 La2 49.94(10) . . ?
O12M La3 La2 97.24(10) . . ?
La1 La3 La2 61.670(11) . . ?
O31M La3 La4 35.30(10) . . ?
O21M La3 La4 73.51(10) . . ?
O31S La3 La4 66.91(10) . . ?
O71 La3 La4 128.79(11) . . ?
O81 La3 La4 105.45(11) . . ?
O41M La3 La4 33.77(9) . . ?
O33M La3 La4 161.37(12) . . ?
O32M La3 La4 97.29(10) . . ?
O12M La3 La4 99.93(10) . . ?
La1 La3 La4 58.432(13) . . ?
La2 La3 La4 57.623(11) . . ?
O41M La4 O32S 82.17(14) . . ?
O41M La4 O11M 72.88(14) . . ?
O32S La4 O11M 143.18(15) . . ?
O41M La4 O101 149.66(14) . . ?
O32S La4 O101 67.75(14) . . ?
O11M La4 O101 135.03(14) . . ?
O41M La4 O43M 133.82(15) . . ?
O32S La4 O43M 131.58(16) . . ?
O11M La4 O43M 84.72(16) . . ?
O101 La4 O43M 70.26(16) . . ?
O41M La4 O31M 67.61(14) . . ?
O32S La4 O31M 74.66(14) . . ?
O11M La4 O31M 71.01(14) . . ?
O101 La4 O31M 106.21(15) . . ?
O43M La4 O31M 141.21(15) . . ?
O41M La4 O111 81.02(15) . . ?
O32S La4 O111 69.10(14) . . ?
O11M La4 O111 130.49(14) . . ?
O101 La4 O111 84.57(16) . . ?
O43M La4 O111 84.14(15) . . ?
O31M La4 O111 134.61(13) . . ?
O41M La4 O42M 123.07(15) . . ?
O32S La4 O42M 109.14(14) . . ?
O11M La4 O42M 65.96(14) . . ?
O101 La4 O42M 73.06(15) . . ?
O43M La4 O42M 79.82(15) . . ?
O31M La4 O42M 62.94(13) . . ?
O111 La4 O42M 155.82(15) . . ?
O41M La4 O22M 64.77(13) . . ?
O32S La4 O22M 127.73(14) . . ?
O11M La4 O22M 64.20(14) . . ?
O101 La4 O22M 131.90(15) . . ?
O43M La4 O22M 69.16(14) . . ?
O31M La4 O22M 121.55(13) . . ?
O111 La4 O22M 66.73(14) . . ?
O42M La4 O22M 122.61(13) . . ?
O41M La4 La2 38.10(9) . . ?
O32S La4 La2 120.09(10) . . ?
O11M La4 La2 38.89(10) . . ?
O101 La4 La2 172.16(10) . . ?
O43M La4 La2 102.53(12) . . ?
O31M La4 La2 77.31(9) . . ?
O111 La4 La2 97.97(10) . . ?
O42M La4 La2 103.07(10) . . ?
O22M La4 La2 44.26(9) . . ?
O41M La4 La1 78.00(10) . . ?
O32S La4 La1 111.92(11) . . ?
O11M La4 La1 37.20(10) . . ?
O101 La4 La1 116.10(12) . . ?
O43M La4 La1 107.41(12) . . ?
O31M La4 La1 37.56(9) . . ?
O111 La4 La1 158.56(11) . . ?
O42M La4 La1 45.52(10) . . ?
O22M La4 La1 99.91(10) . . ?
La2 La4 La1 62.356(12) . . ?
O41M La4 La3 35.65(10) . . ?
O32S La4 La3 68.14(10) . . ?
O11M La4 La3 75.91(10) . . ?
O101 La4 La3 127.05(11) . . ?
O43M La4 La3 160.23(12) . . ?
O31M La4 La3 33.55(9) . . ?
O111 La4 La3 105.41(10) . . ?
O42M La4 La3 95.53(10) . . ?
O22M La4 La3 98.31(9) . . ?
La2 La4 La3 59.529(11) . . ?
La1 La4 La3 58.377(14) . . ?
N15S Ag1 N45S 136.3(2) . . ?
N15S Ag1 O1M 132.43(19) . . ?
N45S Ag1 O1M 88.5(2) . . ?
N35S Ag2 N25S 152.4(3) . 2_545 ?
N35S Ag2 O5M 100.8(2) . . ?
N25S Ag2 O5M 99.1(2) 2_545 . ?
O4M Ag3 O3M 115.88(19) . . ?
O4M Ag3 O151 100.97(17) . . ?
O3M Ag3 O151 102.32(19) . . ?
O4M Ag3 O141 146.48(16) . . ?
O3M Ag3 O141 97.07(18) . . ?
O151 Ag3 O141 76.37(15) . . ?
O4M Ag3 O131 95.10(17) . . ?
O3M Ag3 O131 90.69(19) . . ?
O151 Ag3 O131 152.14(16) . . ?
O141 Ag3 O131 77.66(15) . . ?
C11 O11 La1 147.4(4) . . ?
C21 O21 La1 144.0(4) . . ?
C41 O41 La2 142.6(4) . . ?
C51 O51 La2 147.2(4) . . ?
C71 O71 La3 148.6(4) . . ?
C81 O81 La3 144.6(4) . . ?
C101 O101 La4 148.7(5) . . ?
C111 O111 La4 140.4(4) . . ?
C131 O131 Ag3 115.3(4) . . ?
C141 O141 Ag3 101.8(4) . . ?
C151 O151 Ag3 120.0(4) . . ?
C11 N11 C13 112.7(5) . . ?
C11 N11 C65 122.8(5) . . ?
C13 N11 C65 123.1(5) . . ?
C12 N12 C66 120.6(5) . . ?
C12 N12 C13 111.7(5) . . ?
C66 N12 C13 121.9(5) . . ?
C11 N13 C14 112.9(5) . . ?
C11 N13 C15 123.8(5) . . ?
C14 N13 C15 123.3(5) . . ?
C12 N14 C14 111.9(5) . . ?
C12 N14 C16 122.7(5) . . ?
C14 N14 C16 122.8(5) . . ?
C21 N21 C15 121.9(5) . . ?
C21 N21 C23 112.1(5) . . ?
C15 N21 C23 124.4(5) . . ?
C22 N22 C16 124.6(5) . . ?
C22 N22 C23 111.0(5) . . ?
C16 N22 C23 124.2(5) . . ?
C21 N23 C25 123.3(5) . . ?
C21 N23 C24 110.5(5) . . ?
C25 N23 C24 124.2(5) . . ?
C22 N24 C26 123.1(5) . . ?
C22 N24 C24 111.9(5) . . ?
C26 N24 C24 125.0(5) . . ?
C31 N31 C25 125.2(5) . . ?
C31 N31 C33 112.3(5) . . ?
C25 N31 C33 122.5(5) . . ?
C32 N32 C26 121.6(5) . . ?
C32 N32 C33 111.2(5) . . ?
C26 N32 C33 122.2(5) . . ?
C31 N33 C34 110.9(5) . . ?
C31 N33 C35 122.1(5) . . ?
C34 N33 C35 122.7(5) . . ?
C32 N34 C36 123.1(5) . . ?
C32 N34 C34 112.8(5) . . ?
C36 N34 C34 121.3(5) . . ?
C41 N41 C35 122.6(5) . . ?
C41 N41 C43 110.6(5) . . ?
C35 N41 C43 123.1(6) . . ?
C42 N42 C36 122.4(5) . . ?
C42 N42 C43 111.4(5) . . ?
C36 N42 C43 122.5(5) . . ?
C41 N43 C44 112.0(6) . . ?
C41 N43 C45 125.5(5) . . ?
C44 N43 C45 122.1(5) . . ?
C42 N44 C46 122.5(5) . . ?
C42 N44 C44 112.1(5) . . ?
C46 N44 C44 123.9(5) . . ?
C51 N51 C45 122.2(5) . . ?
C51 N51 C53 110.3(5) . . ?
C45 N51 C53 124.7(5) . . ?
C52 N52 C53 112.2(5) . . ?
C52 N52 C46 123.0(5) . . ?
C53 N52 C46 124.8(5) . . ?
C51 N53 C54 112.7(5) . . ?
C51 N53 C55 122.2(5) . . ?
C54 N53 C55 124.9(5) . . ?
C52 N54 C56 122.3(5) . . ?
C52 N54 C54 112.2(5) . . ?
C56 N54 C54 123.5(6) . . ?
C61 N61 C55 123.2(5) . . ?
C61 N61 C63 112.8(5) . . ?
C55 N61 C63 123.5(5) . . ?
C62 N62 C63 112.2(5) . . ?
C62 N62 C56 123.2(5) . . ?
C63 N62 C56 122.7(5) . . ?
C61 N63 C65 119.5(5) . . ?
C61 N63 C64 111.2(5) . . ?
C65 N63 C64 122.8(5) . . ?
C62 N64 C66 123.7(5) . . ?
C62 N64 C64 111.2(5) . . ?
C66 N64 C64 123.0(5) . . ?
C71 N71 C73 110.3(7) . . ?
C71 N71 C125 120.9(6) . . ?
C73 N71 C125 126.9(6) . . ?
C72 N72 C73 113.1(7) . . ?
C72 N72 C126 121.4(6) . . ?
C73 N72 C126 125.3(7) . . ?
C71 N73 C75 122.5(6) . . ?
C71 N73 C74 112.6(7) . . ?
C75 N73 C74 124.8(6) . . ?
C72 N74 C76 120.4(6) . . ?
C72 N74 C74 112.6(7) . . ?
C76 N74 C74 124.2(7) . . ?
C81 N81 C75 122.2(6) . . ?
C81 N81 C83 111.2(6) . . ?
C75 N81 C83 123.6(6) . . ?
C82 N82 C76 124.4(6) . . ?
C82 N82 C83 110.7(7) . . ?
C76 N82 C83 124.2(7) . . ?
C81 N83 C84 111.1(6) . . ?
C81 N83 C85 122.8(6) . . ?
C84 N83 C85 123.7(6) . . ?
C82 N84 C86 122.5(6) . . ?
C82 N84 C84 110.4(7) . . ?
C86 N84 C84 122.3(6) . . ?
C91 N91 C85 122.4(6) . . ?
C91 N91 C93 110.7(6) . . ?
C85 N91 C93 122.0(6) . . ?
C92 N92 C93 110.4(6) . . ?
C92 N92 C86 123.6(6) . . ?
C93 N92 C86 122.1(6) . . ?
C91 N93 C94 113.7(7) . . ?
C91 N93 C95 123.4(6) . . ?
C94 N93 C95 122.9(6) . . ?
C92 N94 C96 122.8(6) . . ?
C92 N94 C94 111.9(7) . . ?
C96 N94 C94 123.0(6) . . ?
C101 N101 C103 111.8(6) . . ?
C101 N101 C95 121.9(6) . . ?
C103 N101 C95 125.1(6) . . ?
C102 N102 C96 123.2(6) . . ?
C102 N102 C103 112.4(6) . . ?
C96 N102 C103 124.4(6) . . ?
C101 N103 C105 123.5(6) . . ?
C101 N103 C104 110.8(6) . . ?
C105 N103 C104 124.7(6) . . ?
C102 N104 C106 122.2(6) . . ?
C102 N104 C104 112.3(6) . . ?
C106 N104 C104 125.4(6) . . ?
C111 N111 C105 124.9(6) . . ?
C111 N111 C113 112.0(6) . . ?
C105 N111 C113 122.7(6) . . ?
C112 N112 C113 113.4(6) . . ?
C112 N112 C106 122.8(6) . . ?
C113 N112 C106 121.7(6) . . ?
C111 N113 C115 124.4(6) . . ?
C111 N113 C114 111.1(6) . . ?
C115 N113 C114 120.4(6) . . ?
C112 N114 C114 111.1(6) . . ?
C112 N114 C116 122.5(6) . . ?
C114 N114 C116 121.3(6) . . ?
C121 N121 C115 121.5(6) . . ?
C121 N121 C123 110.9(7) . . ?
C115 N121 C123 123.8(7) . . ?
C122 N122 C116 122.9(6) . . ?
C122 N122 C123 111.2(7) . . ?
C116 N122 C123 123.3(7) . . ?
C121 N123 C124 112.5(6) . . ?
C121 N123 C125 123.1(6) . . ?
C124 N123 C125 124.5(6) . . ?
C122 N124 C124 110.7(7) . . ?
C122 N124 C126 122.9(6) . . ?
C124 N124 C126 125.1(6) . . ?
C131 N131 C133 111.5(6) . . ?
C131 N131 C185 119.8(5) . . ?
C133 N131 C185 122.6(6) . . ?
C132 N132 C186 123.8(6) . . ?
C132 N132 C133 110.8(5) . . ?
C186 N132 C133 125.4(6) . . ?
C131 N133 C134 113.3(5) . . ?
C131 N133 C135 123.5(5) . . ?
C134 N133 C135 123.2(5) . . ?
C132 N134 C136 119.8(5) . . ?
C132 N134 C134 111.6(5) . . ?
C136 N134 C134 122.3(6) . . ?
C141 N141 C143 112.5(5) . . ?
C141 N141 C135 122.0(5) . . ?
C143 N141 C135 125.2(5) . . ?
C142 N142 C143 111.4(5) . . ?
C142 N142 C136 123.7(5) . . ?
C143 N142 C136 123.2(6) . . ?
C141 N143 C145 122.2(5) . . ?
C141 N143 C144 112.7(5) . . ?
C145 N143 C144 125.1(5) . . ?
C142 N144 C144 112.2(6) . . ?
C142 N144 C146 122.6(6) . . ?
C144 N144 C146 124.6(5) . . ?
C151 N151 C145 123.5(6) . . ?
C151 N151 C153 112.1(6) . . ?
C145 N151 C153 124.3(6) . . ?
C152 N152 C153 113.1(6) . . ?
C152 N152 C146 122.8(6) . . ?
C153 N152 C146 122.6(6) . . ?
C151 N153 C155 120.0(6) . . ?
C151 N153 C154 111.0(6) . . ?
C155 N153 C154 124.3(6) . . ?
C152 N154 C156 123.0(6) . . ?
C152 N154 C154 111.9(6) . . ?
C156 N154 C154 124.2(6) . . ?
C161 N161 C155 123.5(6) . . ?
C161 N161 C163 111.9(6) . . ?
C155 N161 C163 123.4(6) . . ?
C162 N162 C156 124.1(6) . . ?
C162 N162 C163 110.1(6) . . ?
C156 N162 C163 124.3(6) . . ?
C161 N163 C165 123.8(6) . . ?
C161 N163 C164 113.1(6) . . ?
C165 N163 C164 122.9(6) . . ?
C162 N164 C166 121.8(6) . . ?
C162 N164 C164 112.6(6) . . ?
C166 N164 C164 123.0(6) . . ?
C171 N171 C173 113.5(6) . . ?
C171 N171 C165 122.1(6) . . ?
C173 N171 C165 123.1(6) . . ?
C172 N172 C166 123.1(6) . . ?
C172 N172 C173 112.6(5) . . ?
C166 N172 C173 123.9(6) . . ?
C171 N173 C175 121.4(6) . . ?
C171 N173 C174 112.9(6) . . ?
C175 N173 C174 125.4(6) . . ?
C172 N174 C176 121.5(5) . . ?
C172 N174 C174 112.3(5) . . ?
C176 N174 C174 123.1(5) . . ?
C181 N181 C175 121.6(6) . . ?
C181 N181 C183 112.6(6) . . ?
C175 N181 C183 125.6(6) . . ?
C182 N182 C176 122.4(5) . . ?
C182 N182 C183 112.1(5) . . ?
C176 N182 C183 123.9(5) . . ?
C181 N183 C185 121.8(5) . . ?
C181 N183 C184 111.6(6) . . ?
C185 N183 C184 122.5(5) . . ?
C182 N184 C186 123.2(6) . . ?
C182 N184 C184 112.5(5) . . ?
C186 N184 C184 124.3(6) . . ?
O11 C11 N13 124.7(6) . . ?
O11 C11 N11 126.1(6) . . ?
N13 C11 N11 109.2(5) . . ?
O12 C12 N12 126.7(6) . . ?
O12 C12 N14 124.7(6) . . ?
N12 C12 N14 108.6(5) . . ?
N11 C13 N12 114.3(5) . . ?
N11 C13 C14 102.5(5) . . ?
N12 C13 C14 103.0(5) . . ?
N11 C13 H13 112.1 . . ?
N12 C13 H13 112.1 . . ?
C14 C13 H13 112.1 . . ?
N14 C14 N13 115.5(5) . . ?
N14 C14 C13 103.3(5) . . ?
N13 C14 C13 102.7(5) . . ?
N14 C14 H14 111.6 . . ?
N13 C14 H14 111.6 . . ?
C13 C14 H14 111.6 . . ?
N21 C15 N13 113.6(5) . . ?
N21 C15 H15A 108.8 . . ?
N13 C15 H15A 108.8 . . ?
N21 C15 H15B 108.8 . . ?
N13 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N14 C16 N22 112.3(5) . . ?
N14 C16 H16A 109.1 . . ?
N22 C16 H16A 109.1 . . ?
N14 C16 H16B 109.1 . . ?
N22 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
O21 C21 N21 126.4(6) . . ?
O21 C21 N23 124.3(6) . . ?
N21 C21 N23 109.2(5) . . ?
O22 C22 N22 125.6(6) . . ?
O22 C22 N24 124.7(6) . . ?
N22 C22 N24 109.8(5) . . ?
N21 C23 N22 115.4(5) . . ?
N21 C23 C24 103.7(5) . . ?
N22 C23 C24 104.3(5) . . ?
N21 C23 H23 111.0 . . ?
N22 C23 H23 111.0 . . ?
C24 C23 H23 111.0 . . ?
N23 C24 N24 115.1(5) . . ?
N23 C24 C23 103.9(5) . . ?
N24 C24 C23 102.6(5) . . ?
N23 C24 H24 111.5 . . ?
N24 C24 H24 111.5 . . ?
C23 C24 H24 111.5 . . ?
N23 C25 N31 113.1(5) . . ?
N23 C25 H25A 108.9 . . ?
N31 C25 H25A 108.9 . . ?
N23 C25 H25B 108.9 . . ?
N31 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
N32 C26 N24 113.0(5) . . ?
N32 C26 H26A 109.0 . . ?
N24 C26 H26A 109.0 . . ?
N32 C26 H26B 109.0 . . ?
N24 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
O31 C31 N31 124.3(6) . . ?
O31 C31 N33 125.6(6) . . ?
N31 C31 N33 110.0(6) . . ?
O32 C32 N34 127.2(6) . . ?
O32 C32 N32 124.6(6) . . ?
N34 C32 N32 108.1(5) . . ?
N32 C33 N31 114.9(5) . . ?
N32 C33 C34 103.8(5) . . ?
N31 C33 C34 101.8(5) . . ?
N32 C33 H33 111.9 . . ?
N31 C33 H33 111.9 . . ?
C34 C33 H33 111.9 . . ?
N33 C34 N34 115.3(5) . . ?
N33 C34 C33 104.7(5) . . ?
N34 C34 C33 102.5(5) . . ?
N33 C34 H34 111.3 . . ?
N34 C34 H34 111.3 . . ?
C33 C34 H34 111.3 . . ?
N33 C35 N41 112.9(5) . . ?
N33 C35 H35A 109.0 . . ?
N41 C35 H35A 109.0 . . ?
N33 C35 H35B 109.0 . . ?
N41 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N34 C36 N42 114.0(5) . . ?
N34 C36 H36A 108.8 . . ?
N42 C36 H36A 108.8 . . ?
N34 C36 H36B 108.8 . . ?
N42 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O41 C41 N43 125.6(7) . . ?
O41 C41 N41 124.7(6) . . ?
N43 C41 N41 109.8(6) . . ?
O42 C42 N42 126.9(6) . . ?
O42 C42 N44 125.1(6) . . ?
N42 C42 N44 108.0(5) . . ?
N42 C43 N41 112.3(5) . . ?
N42 C43 C44 104.6(5) . . ?
N41 C43 C44 103.5(5) . . ?
N42 C43 H43 112.0 . . ?
N41 C43 H43 112.0 . . ?
C44 C43 H43 112.0 . . ?
N43 C44 N44 115.0(5) . . ?
N43 C44 C43 103.6(5) . . ?
N44 C44 C43 103.3(5) . . ?
N43 C44 H44 111.4 . . ?
N44 C44 H44 111.4 . . ?
C43 C44 H44 111.4 . . ?
N51 C45 N43 111.9(5) . . ?
N51 C45 H45A 109.2 . . ?
N43 C45 H45A 109.2 . . ?
N51 C45 H45B 109.2 . . ?
N43 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N44 C46 N52 114.4(5) . . ?
N44 C46 H46A 108.7 . . ?
N52 C46 H46A 108.7 . . ?
N44 C46 H46B 108.7 . . ?
N52 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
O51 C51 N53 125.9(6) . . ?
O51 C51 N51 124.6(6) . . ?
N53 C51 N51 109.6(5) . . ?
O52 C52 N54 126.3(6) . . ?
O52 C52 N52 125.9(6) . . ?
N54 C52 N52 107.7(5) . . ?
N52 C53 N51 114.7(5) . . ?
N52 C53 C54 103.1(5) . . ?
N51 C53 C54 104.2(5) . . ?
N52 C53 H53 111.4 . . ?
N51 C53 H53 111.4 . . ?
C54 C53 H53 111.4 . . ?
N53 C54 N54 115.1(5) . . ?
N53 C54 C53 102.4(5) . . ?
N54 C54 C53 103.0(5) . . ?
N53 C54 H54 111.9 . . ?
N54 C54 H54 111.9 . . ?
C53 C54 H54 111.9 . . ?
N61 C55 N53 113.4(6) . . ?
N61 C55 H55A 108.9 . . ?
N53 C55 H55A 108.9 . . ?
N61 C55 H55B 108.9 . . ?
N53 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
N54 C56 N62 112.9(5) . . ?
N54 C56 H56A 109.0 . . ?
N62 C56 H56A 109.0 . . ?
N54 C56 H56B 109.0 . . ?
N62 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O61 C61 N61 125.1(6) . . ?
O61 C61 N63 126.2(6) . . ?
N61 C61 N63 108.7(5) . . ?
O62 C62 N64 125.5(6) . . ?
O62 C62 N62 125.3(6) . . ?
N64 C62 N62 109.1(6) . . ?
N62 C63 N61 115.2(5) . . ?
N62 C63 C64 102.9(5) . . ?
N61 C63 C64 102.4(5) . . ?
N62 C63 H63 111.9 . . ?
N61 C63 H63 111.9 . . ?
C64 C63 H63 111.9 . . ?
N64 C64 N63 114.0(5) . . ?
N64 C64 C63 103.6(5) . . ?
N63 C64 C63 104.0(5) . . ?
N64 C64 H64 111.6 . . ?
N63 C64 H64 111.6 . . ?
C63 C64 H64 111.6 . . ?
N63 C65 N11 113.4(5) . . ?
N63 C65 H65A 108.9 . . ?
N11 C65 H65A 108.9 . . ?
N63 C65 H65B 108.9 . . ?
N11 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
N64 C66 N12 113.2(5) . . ?
N64 C66 H66A 108.9 . . ?
N12 C66 H66A 108.9 . . ?
N64 C66 H66B 108.9 . . ?
N12 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O71 C71 N73 125.6(7) . . ?
O71 C71 N71 124.3(7) . . ?
N73 C71 N71 109.9(6) . . ?
O72 C72 N74 127.8(8) . . ?
O72 C72 N72 125.4(8) . . ?
N74 C72 N72 106.8(6) . . ?
N72 C73 N71 115.1(7) . . ?
N72 C73 C74 103.7(6) . . ?
N71 C73 C74 103.9(6) . . ?
N72 C73 H73 111.2 . . ?
N71 C73 H73 111.2 . . ?
C74 C73 H73 111.2 . . ?
N73 C74 N74 117.1(6) . . ?
N73 C74 C73 102.5(6) . . ?
N74 C74 C73 102.7(7) . . ?
N73 C74 H74 111.3 . . ?
N74 C74 H74 111.3 . . ?
C73 C74 H74 111.3 . . ?
N73 C75 N81 113.4(6) . . ?
N73 C75 H75A 108.9 . . ?
N81 C75 H75A 108.9 . . ?
N73 C75 H75B 108.9 . . ?
N81 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
N74 C76 N82 114.2(6) . . ?
N74 C76 H76A 108.7 . . ?
N82 C76 H76A 108.7 . . ?
N74 C76 H76B 108.7 . . ?
N82 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
O81 C81 N81 125.3(7) . . ?
O81 C81 N83 125.3(7) . . ?
N81 C81 N83 109.3(6) . . ?
O82 C82 N84 125.2(8) . . ?
O82 C82 N82 125.2(8) . . ?
N84 C82 N82 109.5(6) . . ?
N82 C83 N81 114.5(6) . . ?
N82 C83 C84 104.8(6) . . ?
N81 C83 C84 104.0(6) . . ?
N82 C83 H83 111.0 . . ?
N81 C83 H83 111.0 . . ?
C84 C83 H83 111.0 . . ?
N83 C84 N84 113.4(6) . . ?
N83 C84 C83 103.8(6) . . ?
N84 C84 C83 103.5(6) . . ?
N83 C84 H84 111.9 . . ?
N84 C84 H84 111.9 . . ?
C83 C84 H84 111.9 . . ?
N91 C85 N83 114.1(6) . . ?
N91 C85 H85A 108.7 . . ?
N83 C85 H85A 108.7 . . ?
N91 C85 H85B 108.7 . . ?
N83 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
N84 C86 N92 112.4(6) . . ?
N84 C86 H86A 109.1 . . ?
N92 C86 H86A 109.1 . . ?
N84 C86 H86B 109.1 . . ?
N92 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
O91 C91 N93 126.4(7) . . ?
O91 C91 N91 125.1(7) . . ?
N93 C91 N91 108.5(6) . . ?
O92 C92 N94 126.5(8) . . ?
O92 C92 N92 124.1(8) . . ?
N94 C92 N92 109.3(6) . . ?
N92 C93 N91 114.6(6) . . ?
N92 C93 C94 104.5(6) . . ?
N91 C93 C94 103.7(6) . . ?
N92 C93 H93 111.2 . . ?
N91 C93 H93 111.2 . . ?
C94 C93 H93 111.2 . . ?
N93 C94 N94 116.9(6) . . ?
N93 C94 C93 102.9(6) . . ?
N94 C94 C93 102.7(6) . . ?
N93 C94 H94 111.2 . . ?
N94 C94 H94 111.2 . . ?
C93 C94 H94 111.2 . . ?
N101 C95 N93 114.7(5) . . ?
N101 C95 H95A 108.6 . . ?
N93 C95 H95A 108.6 . . ?
N101 C95 H95B 108.6 . . ?
N93 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
N94 C96 N102 114.3(6) . . ?
N94 C96 H96A 108.7 . . ?
N102 C96 H96A 108.7 . . ?
N94 C96 H96B 108.7 . . ?
N102 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
O101 C101 N103 125.2(7) . . ?
O101 C101 N101 125.3(7) . . ?
N103 C101 N101 109.4(6) . . ?
O102 C102 N104 126.0(7) . . ?
O102 C102 N102 125.1(6) . . ?
N104 C102 N102 108.9(6) . . ?
N101 C103 N102 116.0(7) . . ?
N101 C103 C104 104.3(6) . . ?
N102 C103 C104 103.0(6) . . ?
N101 C103 H103 111.0 . . ?
N102 C103 H103 111.0 . . ?
C104 C103 H103 111.0 . . ?
N104 C104 N103 115.1(6) . . ?
N104 C104 C103 102.9(6) . . ?
N103 C104 C103 103.1(6) . . ?
N104 C104 H104 111.7 . . ?
N103 C104 H104 111.7 . . ?
C103 C104 H104 111.7 . . ?
N103 C105 N111 113.2(6) . . ?
N103 C105 H10A 108.9 . . ?
N111 C105 H10A 108.9 . . ?
N103 C105 H10B 108.9 . . ?
N111 C105 H10B 108.9 . . ?
H10A C105 H10B 107.7 . . ?
N104 C106 N112 114.4(6) . . ?
N104 C106 H10C 108.7 . . ?
N112 C106 H10C 108.7 . . ?
N104 C106 H10D 108.7 . . ?
N112 C106 H10D 108.7 . . ?
H10C C106 H10D 107.6 . . ?
O111 C111 N111 124.9(7) . . ?
O111 C111 N113 125.1(6) . . ?
N111 C111 N113 110.0(6) . . ?
O112 C112 N112 126.1(7) . . ?
O112 C112 N114 126.1(7) . . ?
N112 C112 N114 107.9(6) . . ?
N111 C113 N112 115.5(6) . . ?
N111 C113 C114 103.8(5) . . ?
N112 C113 C114 101.6(6) . . ?
N111 C113 H113 111.7 . . ?
N112 C113 H113 111.7 . . ?
C114 C113 H113 111.7 . . ?
N114 C114 N113 114.1(6) . . ?
N114 C114 C113 105.3(5) . . ?
N113 C114 C113 102.7(6) . . ?
N114 C114 H114 111.4 . . ?
N113 C114 H114 111.4 . . ?
C113 C114 H114 111.4 . . ?
N121 C115 N113 113.2(6) . . ?
N121 C115 H11A 108.9 . . ?
N113 C115 H11A 108.9 . . ?
N121 C115 H11B 108.9 . . ?
N113 C115 H11B 108.9 . . ?
H11A C115 H11B 107.8 . . ?
N122 C116 N114 113.6(6) . . ?
N122 C116 H11C 108.8 . . ?
N114 C116 H11C 108.8 . . ?
N122 C116 H11D 108.8 . . ?
N114 C116 H11D 108.8 . . ?
H11C C116 H11D 107.7 . . ?
O121 C121 N121 125.1(7) . . ?
O121 C121 N123 126.5(7) . . ?
N121 C121 N123 108.4(6) . . ?
O122 C122 N124 125.5(8) . . ?
O122 C122 N122 124.9(8) . . ?
N124 C122 N122 109.6(6) . . ?
N121 C123 N122 114.5(6) . . ?
N121 C123 C124 104.6(7) . . ?
N122 C123 C124 103.0(6) . . ?
N121 C123 H123 111.4 . . ?
N122 C123 H123 111.4 . . ?
C124 C123 H123 111.4 . . ?
N123 C124 N124 115.7(6) . . ?
N123 C124 C123 103.3(6) . . ?
N124 C124 C123 105.1(6) . . ?
N123 C124 H124 110.8 . . ?
N124 C124 H124 110.8 . . ?
C123 C124 H124 110.8 . . ?
N123 C125 N71 113.2(6) . . ?
N123 C125 H12A 108.9 . . ?
N71 C125 H12A 108.9 . . ?
N123 C125 H12B 108.9 . . ?
N71 C125 H12B 108.9 . . ?
H12A C125 H12B 107.8 . . ?
N124 C126 N72 115.0(6) . . ?
N124 C126 H12C 108.5 . . ?
N72 C126 H12C 108.5 . . ?
N124 C126 H12D 108.5 . . ?
N72 C126 H12D 108.5 . . ?
H12C C126 H12D 107.5 . . ?
O131 C131 N133 125.2(6) . . ?
O131 C131 N131 127.3(6) . . ?
N133 C131 N131 107.5(5) . . ?
O132 C132 N134 126.1(6) . . ?
O132 C132 N132 125.4(6) . . ?
N134 C132 N132 108.5(6) . . ?
N131 C133 N132 113.6(5) . . ?
N131 C133 C134 102.9(5) . . ?
N132 C133 C134 103.5(5) . . ?
N131 C133 H133 112.0 . . ?
N132 C133 H133 112.0 . . ?
C134 C133 H133 112.0 . . ?
N133 C134 N134 113.0(6) . . ?
N133 C134 C133 102.2(5) . . ?
N134 C134 C133 102.1(5) . . ?
N133 C134 H134 112.8 . . ?
N134 C134 H134 112.8 . . ?
C133 C134 H134 112.8 . . ?
N133 C135 N141 112.9(5) . . ?
N133 C135 H13A 109.0 . . ?
N141 C135 H13A 109.0 . . ?
N133 C135 H13B 109.0 . . ?
N141 C135 H13B 109.0 . . ?
H13A C135 H13B 107.8 . . ?
N134 C136 N142 113.0(5) . . ?
N134 C136 H13C 109.0 . . ?
N142 C136 H13C 109.0 . . ?
N134 C136 H13D 109.0 . . ?
N142 C136 H13D 109.0 . . ?
H13C C136 H13D 107.8 . . ?
O141 C141 N143 126.8(6) . . ?
O141 C141 N141 124.8(6) . . ?
N143 C141 N141 108.4(5) . . ?
O142 C142 N144 126.9(6) . . ?
O142 C142 N142 123.7(6) . . ?
N144 C142 N142 109.3(6) . . ?
N142 C143 N141 114.7(5) . . ?
N142 C143 C144 103.2(5) . . ?
N141 C143 C144 103.4(5) . . ?
N142 C143 H143 111.7 . . ?
N141 C143 H143 111.7 . . ?
C144 C143 H143 111.7 . . ?
N144 C144 N143 115.9(6) . . ?
N144 C144 C143 103.6(5) . . ?
N143 C144 C143 102.9(5) . . ?
N144 C144 H144 111.3 . . ?
N143 C144 H144 111.3 . . ?
C143 C144 H144 111.3 . . ?
N151 C145 N143 113.5(5) . . ?
N151 C145 H14A 108.9 . . ?
N143 C145 H14A 108.9 . . ?
N151 C145 H14B 108.9 . . ?
N143 C145 H14B 108.9 . . ?
H14A C145 H14B 107.7 . . ?
N152 C146 N144 113.5(5) . . ?
N152 C146 H14C 108.9 . . ?
N144 C146 H14C 108.9 . . ?
N152 C146 H14D 108.9 . . ?
N144 C146 H14D 108.9 . . ?
H14C C146 H14D 107.7 . . ?
O151 C151 N153 127.1(6) . . ?
O151 C151 N151 124.0(6) . . ?
N153 C151 N151 108.9(6) . . ?
O152 C152 N152 125.7(7) . . ?
O152 C152 N154 126.8(7) . . ?
N152 C152 N154 107.4(6) . . ?
N152 C153 N151 113.5(6) . . ?
N152 C153 C154 102.2(6) . . ?
N151 C153 C154 102.3(6) . . ?
N152 C153 H153 112.6 . . ?
N151 C153 H153 112.6 . . ?
C154 C153 H153 112.6 . . ?
N154 C154 N153 114.8(6) . . ?
N154 C154 C153 103.4(6) . . ?
N153 C154 C153 104.5(6) . . ?
N154 C154 H154 111.2 . . ?
N153 C154 H154 111.2 . . ?
C153 C154 H154 111.2 . . ?
N161 C155 N153 113.5(6) . . ?
N161 C155 H15C 108.9 . . ?
N153 C155 H15C 108.9 . . ?
N161 C155 H15D 108.9 . . ?
N153 C155 H15D 108.9 . . ?
H15C C155 H15D 107.7 . . ?
N162 C156 N154 115.7(6) . . ?
N162 C156 H15E 108.3 . . ?
N154 C156 H15E 108.3 . . ?
N162 C156 H15F 108.3 . . ?
N154 C156 H15F 108.3 . . ?
H15E C156 H15F 107.4 . . ?
O161 C161 N163 127.1(7) . . ?
O161 C161 N161 124.7(7) . . ?
N163 C161 N161 108.2(6) . . ?
O162 C162 N164 126.3(7) . . ?
O162 C162 N162 124.6(7) . . ?
N164 C162 N162 109.0(6) . . ?
N161 C163 N162 114.8(6) . . ?
N161 C163 C164 104.1(5) . . ?
N162 C163 C164 104.4(5) . . ?
N161 C163 H163 111.0 . . ?
N162 C163 H163 111.0 . . ?
C164 C163 H163 111.0 . . ?
N164 C164 N163 115.0(6) . . ?
N164 C164 C163 102.5(6) . . ?
N163 C164 C163 102.2(6) . . ?
N164 C164 H164 112.1 . . ?
N163 C164 H164 112.1 . . ?
C163 C164 H164 112.1 . . ?
N163 C165 N171 113.1(6) . . ?
N163 C165 H16C 109.0 . . ?
N171 C165 H16C 109.0 . . ?
N163 C165 H16D 109.0 . . ?
N171 C165 H16D 109.0 . . ?
H16C C165 H16D 107.8 . . ?
N164 C166 N172 113.4(6) . . ?
N164 C166 H16E 108.9 . . ?
N172 C166 H16E 108.9 . . ?
N164 C166 H16F 108.9 . . ?
N172 C166 H16F 108.9 . . ?
H16E C166 H16F 107.7 . . ?
O171 C171 N171 125.0(7) . . ?
O171 C171 N173 127.5(7) . . ?
N171 C171 N173 107.5(6) . . ?
O172 C172 N172 125.7(6) . . ?
O172 C172 N174 125.6(6) . . ?
N172 C172 N174 108.7(6) . . ?
N172 C173 N171 112.2(6) . . ?
N172 C173 C174 103.8(5) . . ?
N171 C173 C174 102.0(5) . . ?
N172 C173 H173 112.7 . . ?
N171 C173 H173 112.7 . . ?
C174 C173 H173 112.7 . . ?
N173 C174 N174 113.4(6) . . ?
N173 C174 C173 103.7(5) . . ?
N174 C174 C173 102.4(5) . . ?
N173 C174 H174 112.2 . . ?
N174 C174 H174 112.2 . . ?
C173 C174 H174 112.2 . . ?
N173 C175 N181 114.9(6) . . ?
N173 C175 H17A 108.5 . . ?
N181 C175 H17A 108.5 . . ?
N173 C175 H17B 108.5 . . ?
N181 C175 H17B 108.5 . . ?
H17A C175 H17B 107.5 . . ?
N182 C176 N174 112.7(5) . . ?
N182 C176 H17C 109.1 . . ?
N174 C176 H17C 109.1 . . ?
N182 C176 H17D 109.1 . . ?
N174 C176 H17D 109.1 . . ?
H17C C176 H17D 107.8 . . ?
O181 C181 N181 127.3(7) . . ?
O181 C181 N183 124.3(7) . . ?
N181 C181 N183 108.4(6) . . ?
O182 C182 N182 125.2(6) . . ?
O182 C182 N184 127.3(7) . . ?
N182 C182 N184 107.4(5) . . ?
N181 C183 N182 114.0(5) . . ?
N181 C183 C184 103.5(5) . . ?
N182 C183 C184 102.4(5) . . ?
N181 C183 H183 112.1 . . ?
N182 C183 H183 112.1 . . ?
C184 C183 H183 112.1 . . ?
N184 C184 N183 115.0(5) . . ?
N184 C184 C183 103.5(5) . . ?
N183 C184 C183 102.3(5) . . ?
N184 C184 H184 111.8 . . ?
N183 C184 H184 111.8 . . ?
C183 C184 H184 111.8 . . ?
N131 C185 N183 112.6(5) . . ?
N131 C185 H18A 109.1 . . ?
N183 C185 H18A 109.1 . . ?
N131 C185 H18B 109.1 . . ?
N183 C185 H18B 109.1 . . ?
H18A C185 H18B 107.8 . . ?
N132 C186 N184 114.3(5) . . ?
N132 C186 H18C 108.7 . . ?
N184 C186 H18C 108.7 . . ?
N132 C186 H18D 108.7 . . ?
N184 C186 H18D 108.7 . . ?
H18C C186 H18D 107.6 . . ?
La1 O11M La4 105.02(15) . . ?
La1 O11M La2 109.33(17) . . ?
La4 O11M La2 102.59(15) . . ?
La1 O11M H11M 113.0 . . ?
La4 O11M H11M 113.0 . . ?
La2 O11M H11M 113.0 . . ?
La3 O12M La1 90.33(14) . . ?
La3 O12M H12M 134.8 . . ?
La1 O12M H12M 134.8 . . ?
La2 O21M La3 108.61(16) . . ?
La2 O21M La1 109.62(16) . . ?
La3 O21M La1 103.74(15) . . ?
La2 O21M H21M 111.5 . . ?
La3 O21M H21M 111.5 . . ?
La1 O21M H21M 111.5 . . ?
La2 O22M La4 88.37(13) . . ?
La2 O22M H22M 135.8 . . ?
La4 O22M H22M 135.8 . . ?
La3 O31M La1 106.55(16) . . ?
La3 O31M La4 111.15(16) . . ?
La1 O31M La4 103.26(15) . . ?
La3 O31M H31M 111.8 . . ?
La1 O31M H31M 111.8 . . ?
La4 O31M H31M 111.8 . . ?
La3 O32M La2 88.10(12) . . ?
La3 O32M H32M 135.9 . . ?
La2 O32M H32M 135.9 . . ?
La4 O41M La2 104.66(15) . . ?
La4 O41M La3 110.58(16) . . ?
La2 O41M La3 104.14(16) . . ?
La4 O41M H41M 112.3 . . ?
La2 O41M H41M 112.3 . . ?
La3 O41M H41M 112.3 . . ?
La4 O42M La1 90.24(14) . . ?
La4 O42M H42M 134.9 . . ?
La1 O42M H42M 134.9 . . ?
O11N N1N O12N 121.1(6) . . ?
O11N N1N O13N 120.4(6) . . ?
O12N N1N O13N 118.5(6) . . ?
O22N N2N O23N 119.0(9) . . ?
O22N N2N O21N 127.6(9) . . ?
O23N N2N O21N 113.4(10) . . ?
O31N N3N O33N 125.9(8) . . ?
O31N N3N O32N 120.1(8) . . ?
O33N N3N O32N 112.1(8) . . ?
O43N N4N O41N 123.4(11) . . ?
O43N N4N O42N 115.8(9) . . ?
O41N N4N O42N 120.7(10) . . ?
O52N N5N O51N 121.0(8) . . ?
O52N N5N O53N 118.0(8) . . ?
O51N N5N O53N 120.6(8) . . ?
O61N N6N O62N 125.7(10) . . ?
O61N N6N O63N 120.4(9) . . ?
O62N N6N O63N 113.9(9) . . ?
O71N N7N O73N 125.7(11) . . ?
O71N N7N O72N 126.9(10) . . ?
O73N N7N O72N 107.2(10) . . ?
C11S O11S La1 135.6(4) . . ?
C11S O12S La2 137.4(4) . . ?
C21S O21S La2 137.2(4) . . ?
C31S O31S La3 137.3(4) . . ?
C31S O32S La4 135.7(4) . . ?
C16S N15S C14S 117.1(5) . . ?
C16S N15S Ag1 116.9(4) . . ?
C14S N15S Ag1 125.9(4) . . ?
C26S N25S C24S 117.0(6) . . ?
C26S N25S Ag2 119.3(5) . 2 ?
C24S N25S Ag2 123.7(6) . 2 ?
C34S N35S C36S 117.5(6) . . ?
C34S N35S Ag2 117.2(4) . . ?
C36S N35S Ag2 125.1(4) . . ?
C44S N45S C46S 118.0(7) . . ?
C44S N45S Ag1 122.1(6) . . ?
C46S N45S Ag1 117.6(6) . . ?
O12S C11S O11S 127.2(6) . . ?
O12S C11S C12S 115.7(6) . . ?
O11S C11S C12S 117.2(6) . . ?
C17S C12S C13S 120.5(6) . . ?
C17S C12S C11S 120.2(6) . . ?
C13S C12S C11S 119.3(6) . . ?
C12S C13S C14S 118.2(6) . . ?
C12S C13S H13S 120.9 . . ?
C14S C13S H13S 120.9 . . ?
N15S C14S C13S 121.8(6) . . ?
N15S C14S H14S 119.1 . . ?
C13S C14S H14S 119.1 . . ?
N15S C16S C17S 123.9(6) . . ?
N15S C16S H16S 118.0 . . ?
C17S C16S H16S 118.0 . . ?
C12S C17S C16S 118.3(6) . . ?
C12S C17S H17S 120.8 . . ?
C16S C17S H17S 120.8 . . ?
O22S C21S O21S 125.5(6) . . ?
O22S C21S C22S 118.2(6) . . ?
O21S C21S C22S 116.2(6) . . ?
C23S C22S C27S 119.1(6) . . ?
C23S C22S C21S 120.4(6) . . ?
C27S C22S C21S 120.3(6) . . ?
C22S C23S C24S 120.1(7) . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
N25S C24S C23S 122.0(8) . . ?
N25S C24S H24S 119.0 . . ?
C23S C24S H24S 119.0 . . ?
N25S C26S C27S 124.3(7) . . ?
N25S C26S H26S 117.9 . . ?
C27S C26S H26S 117.9 . . ?
C22S C27S C26S 117.5(7) . . ?
C22S C27S H27S 121.3 . . ?
C26S C27S H27S 121.3 . . ?
O31S C31S O32S 127.6(6) . . ?
O31S C31S C32S 116.6(5) . . ?
O32S C31S C32S 115.8(6) . . ?
C37S C32S C33S 118.6(6) . . ?
C37S C32S C31S 121.7(5) . . ?
C33S C32S C31S 119.7(6) . . ?
C34S C33S C32S 117.5(6) . . ?
C34S C33S H33S 121.2 . . ?
C32S C33S H33S 121.2 . . ?
N35S C34S C33S 124.2(6) . . ?
N35S C34S H34S 117.9 . . ?
C33S C34S H34S 117.9 . . ?
N35S C36S C37S 123.3(6) . . ?
N35S C36S H36S 118.3 . . ?
C37S C36S H36S 118.3 . . ?
C32S C37S C36S 118.8(6) . . ?
C32S C37S H37S 120.6 . . ?
C36S C37S H37S 120.6 . . ?
O42S C41S O41S 128.8(8) . . ?
O42S C41S C42S 113.7(7) . . ?
O41S C41S C42S 117.4(7) . . ?
C47S C42S C43S 120.5(6) . . ?
C47S C42S C41S 118.2(7) . . ?
C43S C42S C41S 121.2(7) . . ?
C42S C43S C44S 119.3(8) . . ?
C42S C43S H43S 120.4 . . ?
C44S C43S H43S 120.4 . . ?
N45S C44S C43S 123.0(8) . . ?
N45S C44S H44S 118.5 . . ?
C43S C44S H44S 118.5 . . ?
N45S C46S C47S 121.1(7) . . ?
N45S C46S H46S 119.5 . . ?
C47S C46S H46S 119.5 . . ?
C42S C47S C46S 117.9(5) . . ?
C42S C47S H47S 121.1 . . ?
C46S C47S H47S 121.1 . . ?
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
La1 O11M 2.447(4) . ?
La1 O31M 2.448(4) . ?
La1 O11S 2.472(4) . ?
La1 O21M 2.510(4) . ?
La1 O11 2.526(4) . ?
La1 O21 2.559(5) . ?
La1 O13M 2.567(4) . ?
La1 O12M 2.759(5) . ?
La1 O42M 2.789(5) . ?
La1 La3 3.9065(6) . ?
La1 La4 3.9088(9) . ?
La1 La2 4.0356(6) . ?
La2 O21M 2.428(4) . ?
La2 O21S 2.462(4) . ?
La2 O12S 2.479(4) . ?
La2 O41M 2.479(4) . ?
La2 O11M 2.500(4) . ?
La2 O41 2.515(5) . ?
La2 O51 2.517(4) . ?
La2 O22M 2.713(5) . ?
La2 O32M 3.037(4) . ?
La2 La4 3.8864(6) . ?
La2 La3 3.9662(6) . ?
La3 O31M 2.426(4) . ?
La3 O21M 2.456(4) . ?
La3 O31S 2.477(4) . ?
La3 O71 2.513(4) . ?
La3 O81 2.544(4) . ?
La3 O41M 2.549(4) . ?
La3 O33M 2.566(5) . ?
La3 O32M 2.653(4) . ?
La3 O12M 2.750(5) . ?
La3 La4 4.0946(9) . ?
La4 O41M 2.431(4) . ?
La4 O32S 2.471(4) . ?
La4 O11M 2.480(4) . ?
La4 O101 2.518(4) . ?
La4 O43M 2.522(5) . ?
La4 O31M 2.537(4) . ?
La4 O111 2.542(5) . ?
La4 O42M 2.727(5) . ?
La4 O22M 2.861(4) . ?
Ag1 N15S 2.151(5) . ?
Ag1 N45S 2.235(6) . ?
Ag1 O1M 2.421(5) . ?
Ag2 N35S 2.139(5) . ?
Ag2 N25S 2.158(6) 2_545 ?
Ag2 O5M 2.594(7) . ?
Ag3 O4M 2.316(5) . ?
Ag3 O3M 2.364(6) . ?
Ag3 O151 2.496(5) . ?
Ag3 O141 2.519(5) . ?
Ag3 O131 2.549(5) . ?
O11 C11 1.242(8) . ?
O12 C12 1.231(8) . ?
O21 C21 1.222(8) . ?
O22 C22 1.241(8) . ?
O31 C31 1.240(8) . ?
O32 C32 1.229(8) . ?
O41 C41 1.232(8) . ?
O42 C42 1.209(7) . ?
O51 C51 1.239(7) . ?
O52 C52 1.219(8) . ?
O61 C61 1.216(7) . ?
O62 C62 1.242(8) . ?
O71 C71 1.246(8) . ?
O72 C72 1.219(9) . ?
O81 C81 1.242(8) . ?
O82 C82 1.219(9) . ?
O91 C91 1.244(8) . ?
O92 C92 1.234(8) . ?
O101 C101 1.221(8) . ?
O102 C102 1.227(8) . ?
O111 C111 1.259(8) . ?
O112 C112 1.217(8) . ?
O121 C121 1.218(8) . ?
O122 C122 1.218(9) . ?
O131 C131 1.226(8) . ?
O132 C132 1.222(8) . ?
O141 C141 1.233(8) . ?
O142 C142 1.244(8) . ?
O151 C151 1.234(8) . ?
O152 C152 1.223(9) . ?
O161 C161 1.235(8) . ?
O162 C162 1.238(9) . ?
O171 C171 1.218(9) . ?
O172 C172 1.229(8) . ?
O181 C181 1.232(8) . ?
O182 C182 1.220(8) . ?
N11 C11 1.357(8) . ?
N11 C13 1.451(8) . ?
N11 C65 1.458(8) . ?
N12 C12 1.359(9) . ?
N12 C66 1.454(8) . ?
N12 C13 1.468(8) . ?
N13 C11 1.343(8) . ?
N13 C14 1.454(8) . ?
N13 C15 1.461(8) . ?
N14 C12 1.386(8) . ?
N14 C14 1.444(8) . ?
N14 C16 1.454(8) . ?
N21 C21 1.354(8) . ?
N21 C15 1.444(8) . ?
N21 C23 1.450(8) . ?
N22 C22 1.351(8) . ?
N22 C16 1.455(8) . ?
N22 C23 1.465(8) . ?
N23 C21 1.381(9) . ?
N23 C25 1.427(8) . ?
N23 C24 1.461(8) . ?
N24 C22 1.357(9) . ?
N24 C26 1.458(8) . ?
N24 C24 1.465(8) . ?
N31 C31 1.349(9) . ?
N31 C25 1.458(8) . ?
N31 C33 1.463(8) . ?
N32 C32 1.383(8) . ?
N32 C26 1.430(8) . ?
N32 C33 1.462(8) . ?
N33 C31 1.368(8) . ?
N33 C34 1.437(8) . ?
N33 C35 1.441(8) . ?
N34 C32 1.372(9) . ?
N34 C36 1.439(8) . ?
N34 C34 1.465(8) . ?
N41 C41 1.358(9) . ?
N41 C35 1.459(8) . ?
N41 C43 1.473(8) . ?
N42 C42 1.376(8) . ?
N42 C36 1.457(9) . ?
N42 C43 1.465(8) . ?
N43 C41 1.343(8) . ?
N43 C44 1.452(8) . ?
N43 C45 1.466(9) . ?
N44 C42 1.383(8) . ?
N44 C46 1.444(8) . ?
N44 C44 1.466(7) . ?
N51 C51 1.377(8) . ?
N51 C45 1.437(8) . ?
N51 C53 1.455(7) . ?
N52 C52 1.384(8) . ?
N52 C53 1.450(8) . ?
N52 C46 1.451(9) . ?
N53 C51 1.350(8) . ?
N53 C54 1.453(8) . ?
N53 C55 1.459(8) . ?
N54 C52 1.360(9) . ?
N54 C56 1.431(8) . ?
N54 C54 1.456(8) . ?
N61 C61 1.368(8) . ?
N61 C55 1.431(8) . ?
N61 C63 1.466(7) . ?
N62 C62 1.373(8) . ?
N62 C63 1.440(8) . ?
N62 C56 1.473(8) . ?
N63 C61 1.375(8) . ?
N63 C65 1.445(8) . ?
N63 C64 1.466(8) . ?
N64 C62 1.358(8) . ?
N64 C66 1.434(8) . ?
N64 C64 1.463(9) . ?
N71 C71 1.367(10) . ?
N71 C73 1.449(9) . ?
N71 C125 1.463(10) . ?
N72 C72 1.396(10) . ?
N72 C73 1.416(10) . ?
N72 C126 1.456(11) . ?
N73 C71 1.349(9) . ?
N73 C75 1.423(10) . ?
N73 C74 1.436(9) . ?
N74 C72 1.364(10) . ?
N74 C76 1.436(11) . ?
N74 C74 1.452(9) . ?
N81 C81 1.351(9) . ?
N81 C75 1.441(10) . ?
N81 C83 1.463(9) . ?
N82 C82 1.376(10) . ?
N82 C76 1.434(10) . ?
N82 C83 1.447(10) . ?
N83 C81 1.368(9) . ?
N83 C84 1.459(9) . ?
N83 C85 1.464(10) . ?
N84 C82 1.358(10) . ?
N84 C86 1.444(11) . ?
N84 C84 1.479(9) . ?
N91 C91 1.371(9) . ?
N91 C85 1.422(10) . ?
N91 C93 1.469(9) . ?
N92 C92 1.379(10) . ?
N92 C93 1.450(9) . ?
N92 C86 1.450(11) . ?
N93 C91 1.364(9) . ?
N93 C94 1.428(9) . ?
N93 C95 1.453(10) . ?
N94 C92 1.360(10) . ?
N94 C96 1.421(10) . ?
N94 C94 1.453(9) . ?
N101 C101 1.377(9) . ?
N101 C103 1.426(10) . ?
N101 C95 1.429(10) . ?
N102 C102 1.358(9) . ?
N102 C96 1.446(9) . ?
N102 C103 1.455(9) . ?
N103 C101 1.363(10) . ?
N103 C105 1.433(10) . ?
N103 C104 1.474(9) . ?
N104 C102 1.351(9) . ?
N104 C106 1.455(9) . ?
N104 C104 1.460(9) . ?
N111 C111 1.348(9) . ?
N111 C105 1.454(10) . ?
N111 C113 1.460(9) . ?
N112 C112 1.355(10) . ?
N112 C113 1.462(9) . ?
N112 C106 1.466(9) . ?
N113 C111 1.362(9) . ?
N113 C115 1.471(9) . ?
N113 C114 1.484(9) . ?
N114 C112 1.391(9) . ?
N114 C114 1.434(9) . ?
N114 C116 1.472(9) . ?
N121 C121 1.375(10) . ?
N121 C115 1.417(10) . ?
N121 C123 1.458(9) . ?
N122 C122 1.374(10) . ?
N122 C116 1.403(10) . ?
N122 C123 1.464(9) . ?
N123 C121 1.384(10) . ?
N123 C124 1.441(9) . ?
N123 C125 1.442(10) . ?
N124 C122 1.371(10) . ?
N124 C124 1.448(10) . ?
N124 C126 1.451(11) . ?
N131 C131 1.383(8) . ?
N131 C133 1.441(8) . ?
N131 C185 1.456(9) . ?
N132 C132 1.386(9) . ?
N132 C186 1.424(8) . ?
N132 C133 1.466(8) . ?
N133 C131 1.359(8) . ?
N133 C134 1.438(8) . ?
N133 C135 1.457(8) . ?
N134 C132 1.377(9) . ?
N134 C136 1.444(8) . ?
N134 C134 1.461(8) . ?
N141 C141 1.375(8) . ?
N141 C143 1.447(8) . ?
N141 C135 1.471(8) . ?
N142 C142 1.377(9) . ?
N142 C143 1.439(8) . ?
N142 C136 1.441(8) . ?
N143 C141 1.352(8) . ?
N143 C145 1.447(8) . ?
N143 C144 1.463(8) . ?
N144 C142 1.341(8) . ?
N144 C144 1.441(9) . ?
N144 C146 1.481(9) . ?
N151 C151 1.384(9) . ?
N151 C145 1.438(9) . ?
N151 C153 1.451(9) . ?
N152 C152 1.372(9) . ?
N152 C153 1.445(8) . ?
N152 C146 1.456(9) . ?
N153 C151 1.363(9) . ?
N153 C155 1.450(9) . ?
N153 C154 1.454(9) . ?
N154 C152 1.374(10) . ?
N154 C156 1.434(10) . ?
N154 C154 1.444(9) . ?
N161 C161 1.378(9) . ?
N161 C155 1.433(9) . ?
N161 C163 1.445(9) . ?
N162 C162 1.373(9) . ?
N162 C156 1.408(9) . ?
N162 C163 1.456(9) . ?
N163 C161 1.349(9) . ?
N163 C165 1.461(9) . ?
N163 C164 1.464(9) . ?
N164 C162 1.357(10) . ?
N164 C166 1.427(9) . ?
N164 C164 1.432(9) . ?
N171 C171 1.365(9) . ?
N171 C173 1.456(9) . ?
N171 C165 1.459(9) . ?
N172 C172 1.355(9) . ?
N172 C166 1.447(8) . ?
N172 C173 1.449(9) . ?
N173 C171 1.375(9) . ?
N173 C175 1.434(9) . ?
N173 C174 1.441(9) . ?
N174 C172 1.378(8) . ?
N174 C176 1.450(8) . ?
N174 C174 1.459(9) . ?
N181 C181 1.345(9) . ?
N181 C175 1.451(9) . ?
N181 C183 1.457(8) . ?
N182 C182 1.368(9) . ?
N182 C176 1.446(8) . ?
N182 C183 1.466(8) . ?
N183 C181 1.369(9) . ?
N183 C185 1.465(9) . ?
N183 C184 1.473(8) . ?
N184 C182 1.368(9) . ?
N184 C186 1.442(9) . ?
N184 C184 1.455(8) . ?
C13 C14 1.566(9) . ?
C13 H13 1.0000 . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C23 C24 1.535(9) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C33 C34 1.560(9) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C43 C44 1.525(9) . ?
C43 H43 1.0000 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C53 C54 1.555(9) . ?
C53 H53 1.0000 . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C63 C64 1.558(8) . ?
C63 H63 1.0000 . ?
C64 H64 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C73 C74 1.555(13) . ?
C73 H73 1.0000 . ?
C74 H74 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C83 C84 1.517(12) . ?
C83 H83 1.0000 . ?
C84 H84 1.0000 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C93 C94 1.550(12) . ?
C93 H93 1.0000 . ?
C94 H94 1.0000 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C103 C104 1.550(11) . ?
C103 H103 1.0000 . ?
C104 H104 1.0000 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C113 C114 1.547(10) . ?
C113 H113 1.0000 . ?
C114 H114 1.0000 . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C123 C124 1.537(12) . ?
C123 H123 1.0000 . ?
C124 H124 1.0000 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C133 C134 1.553(9) . ?
C133 H133 1.0000 . ?
C134 H134 1.0000 . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C143 C144 1.549(9) . ?
C143 H143 1.0000 . ?
C144 H144 1.0000 . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C146 H14C 0.9900 . ?
C146 H14D 0.9900 . ?
C153 C154 1.548(11) . ?
C153 H153 1.0000 . ?
C154 H154 1.0000 . ?
C155 H15C 0.9900 . ?
C155 H15D 0.9900 . ?
C156 H15E 0.9900 . ?
C156 H15F 0.9900 . ?
C163 C164 1.541(10) . ?
C163 H163 1.0000 . ?
C164 H164 1.0000 . ?
C165 H16C 0.9900 . ?
C165 H16D 0.9900 . ?
C166 H16E 0.9900 . ?
C166 H16F 0.9900 . ?
C173 C174 1.558(9) . ?
C173 H173 1.0000 . ?
C174 H174 1.0000 . ?
C175 H17A 0.9900 . ?
C175 H17B 0.9900 . ?
C176 H17C 0.9900 . ?
C176 H17D 0.9900 . ?
C183 C184 1.529(10) . ?
C183 H183 1.0000 . ?
C184 H184 1.0000 . ?
C185 H18A 0.9900 . ?
C185 H18B 0.9900 . ?
C186 H18C 0.9900 . ?
C186 H18D 0.9900 . ?
O11M H11M 1.0000 . ?
O12M H12M 0.9500 . ?
O21M H21M 1.0000 . ?
O22M H22M 0.9500 . ?
O31M H31M 1.0000 . ?
O32M H32M 0.9500 . ?
O41M H41M 1.0000 . ?
O42M H42M 0.9500 . ?
O11N N1N 1.243(8) . ?
O12N N1N 1.260(7) . ?
O13N N1N 1.267(7) . ?
O21N N2N 1.337(12) . ?
O22N N2N 1.191(11) . ?
O23N N2N 1.266(10) . ?
O31N N3N 1.137(9) . ?
O32N N3N 1.273(10) . ?
O33N N3N 1.265(10) . ?
O41N N4N 1.245(11) . ?
O42N N4N 1.280(12) . ?
O43N N4N 1.224(11) . ?
O51N N5N 1.265(9) . ?
O52N N5N 1.181(9) . ?
O53N N5N 1.277(10) . ?
O61N N6N 1.175(10) . ?
O62N N6N 1.288(11) . ?
O63N N6N 1.323(12) . ?
O71N N7N 1.181(11) . ?
O72N N7N 1.295(12) . ?
O73N N7N 1.258(11) . ?
O11S C11S 1.254(8) . ?
O12S C11S 1.247(8) . ?
O21S C21S 1.260(8) . ?
O22S C21S 1.236(8) . ?
O31S C31S 1.240(8) . ?
O32S C31S 1.265(7) . ?
O41S C41S 1.337(10) . ?
O42S C41S 1.195(10) . ?
N15S C16S 1.341(8) . ?
N15S C14S 1.365(8) . ?
N25S C26S 1.323(11) . ?
N25S C24S 1.348(10) . ?
N25S Ag2 2.158(6) 2 ?
N35S C34S 1.322(9) . ?
N35S C36S 1.342(8) . ?
N45S C44S 1.319(11) . ?
N45S C46S 1.376(10) . ?
C11S C12S 1.527(8) . ?
C12S C17S 1.363(9) . ?
C12S C13S 1.377(9) . ?
C13S C14S 1.401(9) . ?
C13S H13S 0.9500 . ?
C14S H14S 0.9500 . ?
C16S C17S 1.374(9) . ?
C16S H16S 0.9500 . ?
C17S H17S 0.9500 . ?
C21S C22S 1.518(8) . ?
C22S C23S 1.365(10) . ?
C22S C27S 1.371(9) . ?
C23S C24S 1.392(10) . ?
C23S H23S 0.9500 . ?
C24S H24S 0.9500 . ?
C26S C27S 1.411(10) . ?
C26S H26S 0.9500 . ?
C27S H27S 0.9500 . ?
C31S C32S 1.494(8) . ?
C32S C37S 1.379(9) . ?
C32S C33S 1.413(9) . ?
C33S C34S 1.397(9) . ?
C33S H33S 0.9500 . ?
C34S H34S 0.9500 . ?
C36S C37S 1.394(8) . ?
C36S H36S 0.9500 . ?
C37S H37S 0.9500 . ?
C41S C42S 1.513(10) . ?
C42S C47S 1.348(8) . ?
C42S C43S 1.375(12) . ?
C43S C44S 1.407(11) . ?
C43S H43S 0.9500 . ?
C44S H44S 0.9500 . ?
C46S C47S 1.458(8) . ?
C46S H46S 0.9500 . ?
C47S H47S 0.9500 . ?
O27W O31W 1.0323 . ?
