#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317631.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_4317631
loop_
_publ_author_name
'Augusto Cingolani'
Effendy
'Fabio Marchetti'
'Claudio Pettinari'
'Riccardo Pettinari'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
    Department of Chemistry
    University of Western Australia
    Nedlands
    Western Australia 6907
    Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 First Structurally Characterized Silver(I) Derivatives with
 Nonfluorinated β-Diketones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1151
_journal_page_last               1161
_journal_paper_doi               10.1021/ic0109391
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C56 H85 Ag N2 O3 P2'
_chemical_formula_weight         1004.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.872(2)
_cell_angle_beta                 95.180(2)
_cell_angle_gamma                104.144(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4655(9)
_cell_length_b                   12.0790(10)
_cell_length_c                   22.804(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.4
_cell_volume                     2665.4(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .075
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52246
_diffrn_reflns_theta_max         37.7
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .481
_exptl_absorpt_correction_T_max  .803
_exptl_absorpt_correction_T_min  .715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.449
_refine_diff_density_min         -.927
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     893
_refine_ls_number_reflns         20455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .063
_refine_ls_R_factor_gt           .04
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .05
_refine_ls_wR_factor_ref         .046
_reflns_d_resolution_high        .581
_reflns_d_resolution_low         11.189
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              38
_reflns_limit_l_min              -39
_reflns_number_gt                20455
_reflns_number_total             26492
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0109391_3.cif
_cod_data_source_block           '[Ag(Q1)(Cy3P)2].Me2CO'
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C56 H85 Ag1 N2 O3 P2'
_cod_database_code               4317631
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag .153451(11) .302398(10) .213110(5) .01739(4) Uani ? ? 1.00000 ? ?
N1 .24544(14) .65536(12) .35474(6) .0224(4) Uani ? ? 1.00000 ? ?
C11 .13721(16) .70486(14) .35079(8) .0228(5) Uani ? ? 1.00000 ? ?
C12 .1233(2) .79153(18) .40164(9) .0340(7) Uani ? ? 1.00000 ? ?
C13 .0157(3) .8396(2) .39844(11) .0423(9) Uani ? ? 1.00000 ? ?
C14 -.0784(2) .8027(2) .34596(11) .0383(8) Uani ? ? 1.00000 ? ?
C15 -.0639(2) .71711(18) .29570(11) .0349(7) Uani ? ? 1.00000 ? ?
C16 .04325(18) .66848(17) .29735(9) .0305(6) Uani ? ? 1.00000 ? ?
N2 .33604(15) .69460(14) .40992(7) .0270(5) Uani ? ? 1.00000 ? ?
C3 .41788(17) .62724(15) .40225(7) .0242(5) Uani ? ? 1.00000 ? ?
C31 .5273(2) .6491(2) .45408(9) .0381(8) Uani ? ? 1.00000 ? ?
C4 .38465(15) .53998(14) .34280(7) .0202(5) Uani ? ? 1.00000 ? ?
C41 .43588(15) .44101(14) .31912(7) .0194(5) Uani ? ? 1.00000 ? ?
O41 .38096(12) .35664(11) .27214(5) .0238(4) Uani ? ? 1.00000 ? ?
C411 .56345(15) .43519(14) .35228(7) .0214(5) Uani ? ? 1.00000 ? ?
C412 .68514(17) .51174(18) .35069(9) .0305(6) Uani ? ? 1.00000 ? ?
C413 .80317(18) .5047(2) .38078(10) .0354(7) Uani ? ? 1.00000 ? ?
C414 .7998(2) .4232(2) .41336(9) .0349(7) Uani ? ? 1.00000 ? ?
C415 .6798(2) .3463(2) .41473(12) .0434(9) Uani ? ? 1.00000 ? ?
C416 .5616(2) .3502(2) .38316(11) .0362(8) Uani ? ? 1.00000 ? ?
C5 .27069(15) .56116(13) .31244(7) .0199(5) Uani ? ? 1.00000 ? ?
O5 .20377(13) .51263(11) .25977(6) .0272(4) Uani ? ? 1.00000 ? ?
P1 .19191(4) .34394(3) .116228(17) .01513(11) Uani ? ? 1.00000 ? ?
C111 .22430(15) .21690(13) .06035(7) .0180(4) Uani ? ? 1.00000 ? ?
C112 .32036(17) .16304(15) .09130(7) .0219(5) Uani ? ? 1.00000 ? ?
C113 .32502(18) .04437(15) .04837(8) .0246(6) Uani ? ? 1.00000 ? ?
C114 .3630(2) .05880(17) -.01283(8) .0280(6) Uani ? ? 1.00000 ? ?
C115 .2690(2) .11392(17) -.04301(8) .0277(6) Uani ? ? 1.00000 ? ?
C116 .26429(18) .23297(15) -.00054(7) .0232(5) Uani ? ? 1.00000 ? ?
C121 .04684(14) .37263(13) .07588(7) .0171(4) Uani ? ? 1.00000 ? ?
C122 .00979(16) .47660(15) .11876(8) .0231(5) Uani ? ? 1.00000 ? ?
C123 -.11281(17) .50219(15) .08889(9) .0255(6) Uani ? ? 1.00000 ? ?
C124 -.23196(16) .39107(16) .06834(9) .0259(6) Uani ? ? 1.00000 ? ?
C125 -.19626(17) .28811(16) .02574(9) .0289(6) Uani ? ? 1.00000 ? ?
C126 -.07387(16) .26168(15) .05534(9) .0245(5) Uani ? ? 1.00000 ? ?
C131 .32914(14) .48231(14) .12965(7) .0189(5) Uani ? ? 1.00000 ? ?
C132 .46381(15) .46569(16) .15310(8) .0242(5) Uani ? ? 1.00000 ? ?
C133 .56981(19) .58597(19) .17699(10) .0333(7) Uani ? ? 1.00000 ? ?
C134 .58505(18) .65181(18) .12789(10) .0326(7) Uani ? ? 1.00000 ? ?
C135 .45168(18) .66475(16) .10235(10) .0305(7) Uani ? ? 1.00000 ? ?
C136 .34486(16) .54357(15) .07841(8) .0242(5) Uani ? ? 1.00000 ? ?
P2 .01115(4) .16559(3) .255438(17) .01651(12) Uani ? ? 1.00000 ? ?
C211 .01558(15) .21421(14) .34022(7) .0192(5) Uani ? ? 1.00000 ? ?
C212 .15164(17) .30339(17) .37143(8) .0266(6) Uani ? ? 1.00000 ? ?
C213 .1602(2) .34996(18) .44114(8) .0310(6) Uani ? ? 1.00000 ? ?
C214 .1240(2) .2488(2) .47016(9) .0357(7) Uani ? ? 1.00000 ? ?
C215 -.0140(2) .16555(19) .44012(8) .0308(6) Uani ? ? 1.00000 ? ?
C216 -.01951(18) .11455(16) .37069(8) .0248(5) Uani ? ? 1.00000 ? ?
C221 .04982(15) .02022(14) .23732(7) .0204(5) Uani ? ? 1.00000 ? ?
C222 .19818(16) .03890(17) .26068(9) .0272(6) Uani ? ? 1.00000 ? ?
C223 .2356(2) -.0787(2) .24405(12) .0379(8) Uani ? ? 1.00000 ? ?
C224 .2021(2) -.1402(2) .17532(13) .0448(9) Uani ? ? 1.00000 ? ?
C225 .0548(2) -.15896(19) .15165(12) .0396(8) Uani ? ? 1.00000 ? ?
C226 .01649(19) -.04200(16) .16802(8) .0277(6) Uani ? ? 1.00000 ? ?
C231 -.16598(14) .13255(14) .22086(7) .0189(5) Uani ? ? 1.00000 ? ?
C232 -.21045(17) .24731(15) .23225(8) .0249(6) Uani ? ? 1.00000 ? ?
C233 -.35235(18) .22308(18) .19833(9) .0290(6) Uani ? ? 1.00000 ? ?
C234 -.45130(17) .12567(19) .21533(9) .0291(6) Uani ? ? 1.00000 ? ?
C235 -.40691(16) .01164(17) .20300(9) .0279(6) Uani ? ? 1.00000 ? ?
C236 -.26652(15) .03583(16) .23843(8) .0237(5) Uani ? ? 1.00000 ? ?
O0 .6794(3) .9588(3) .44236(14) .1055(15) Uani ? ? 1.00000 ? ?
C0 .5796(5) .9430(4) .3957(3) .110(3) Uani ? ? 1.00000 ? ?
C01 .4793(6) 1.0333(4) .3957(3) .135(3) Uani ? ? 1.00000 ? ?
C02 .5471(2) .8426(2) .32891(12) .0409(9) Uani ? ? 1.00000 ? ?
H12 .190(2) .818(2) .4385(11) .034(6) Uiso ? ? 1.00000 ? ?
H13 .009(3) .899(3) .4351(13) .054(8) Uiso ? ? 1.00000 ? ?
H14 -.149(3) .838(2) .3455(12) .047(7) Uiso ? ? 1.00000 ? ?
H15 -.128(3) .690(2) .2586(13) .046(7) Uiso ? ? 1.00000 ? ?
H16 .049(2) .607(2) .2634(11) .033(6) Uiso ? ? 1.00000 ? ?
H31a .617(3) .680(3) .4421(13) .056(8) Uiso ? ? 1.00000 ? ?
H31b .525(3) .702(3) .4871(15) .063(9) Uiso ? ? 1.00000 ? ?
H31c .528(3) .576(3) .4673(13) .054(8) Uiso ? ? 1.00000 ? ?
H412 .685(3) .574(2) .3321(13) .051(8) Uiso ? ? 1.00000 ? ?
H413 .882(3) .555(3) .3782(14) .061(9) Uiso ? ? 1.00000 ? ?
H414 .884(3) .427(2) .4365(12) .046(7) Uiso ? ? 1.00000 ? ?
H415 .681(3) .294(3) .4362(14) .057(8) Uiso ? ? 1.00000 ? ?
H416 .480(3) .300(2) .3866(12) .042(7) Uiso ? ? 1.00000 ? ?
H111 .138(2) .1577(18) .0523(9) .022(5) Uiso ? ? 1.00000 ? ?
H112a .415(2) .218(2) .1024(10) .028(6) Uiso ? ? 1.00000 ? ?
H112e .296(2) .155(2) .1292(11) .034(6) Uiso ? ? 1.00000 ? ?
H113a .242(2) -.012(2) .0418(10) .028(6) Uiso ? ? 1.00000 ? ?
H113e .386(2) .011(2) .0676(11) .040(7) Uiso ? ? 1.00000 ? ?
H114a .458(2) .111(2) -.0025(11) .037(6) Uiso ? ? 1.00000 ? ?
H114e .364(2) -.017(2) -.0384(11) .034(6) Uiso ? ? 1.00000 ? ?
H115a .185(2) .061(2) -.0523(11) .036(6) Uiso ? ? 1.00000 ? ?
H115e .294(2) .1255(19) -.0823(10) .026(5) Uiso ? ? 1.00000 ? ?
H116a .353(2) .288(2) .0061(10) .028(6) Uiso ? ? 1.00000 ? ?
H116e .201(2) .267(2) -.0218(11) .036(6) Uiso ? ? 1.00000 ? ?
H121 .072(2) .3942(18) .0386(9) .021(5) Uiso ? ? 1.00000 ? ?
H122a -.012(2) .454(2) .1536(11) .036(6) Uiso ? ? 1.00000 ? ?
H122e .086(2) .550(2) .1317(11) .032(6) Uiso ? ? 1.00000 ? ?
H123a -.090(2) .529(2) .0561(11) .032(6) Uiso ? ? 1.00000 ? ?
H123e -.134(2) .568(2) .1175(11) .035(6) Uiso ? ? 1.00000 ? ?
H124a -.260(2) .368(2) .1032(11) .030(6) Uiso ? ? 1.00000 ? ?
H124e -.313(3) .405(2) .0486(12) .043(7) Uiso ? ? 1.00000 ? ?
H125a -.174(2) .310(2) -.0105(12) .038(7) Uiso ? ? 1.00000 ? ?
H125e -.272(3) .216(3) .0132(13) .053(8) Uiso ? ? 1.00000 ? ?
H126a -.096(2) .233(2) .0893(12) .037(6) Uiso ? ? 1.00000 ? ?
H126e -.051(2) .199(2) .0259(10) .029(6) Uiso ? ? 1.00000 ? ?
H131 .304(2) .5323(18) .1647(9) .020(5) Uiso ? ? 1.00000 ? ?
H132a .493(2) .414(2) .1180(10) .025(5) Uiso ? ? 1.00000 ? ?
H132e .451(2) .423(2) .1841(10) .029(6) Uiso ? ? 1.00000 ? ?
H133a .550(2) .636(2) .2092(12) .036(6) Uiso ? ? 1.00000 ? ?
H133e .658(3) .580(2) .1928(12) .042(7) Uiso ? ? 1.00000 ? ?
H134a .622(2) .604(2) .0935(11) .033(6) Uiso ? ? 1.00000 ? ?
H134e .655(2) .727(2) .1444(11) .037(6) Uiso ? ? 1.00000 ? ?
H135a .421(2) .713(2) .1351(11) .034(6) Uiso ? ? 1.00000 ? ?
H135e .466(2) .705(2) .0677(11) .036(6) Uiso ? ? 1.00000 ? ?
H136a .372(2) .493(2) .0435(11) .031(6) Uiso ? ? 1.00000 ? ?
H136e .258(2) .552(2) .0638(10) .027(5) Uiso ? ? 1.00000 ? ?
H211 -.048(2) .2581(17) .3466(9) .017(5) Uiso ? ? 1.00000 ? ?
H212a .220(3) .257(2) .3592(12) .044(7) Uiso ? ? 1.00000 ? ?
H212e .170(2) .369(2) .3523(10) .030(6) Uiso ? ? 1.00000 ? ?
H213a .099(2) .401(2) .4506(10) .029(6) Uiso ? ? 1.00000 ? ?
H213e .249(2) .403(2) .4607(11) .036(6) Uiso ? ? 1.00000 ? ?
H214a .186(3) .201(2) .4615(11) .040(7) Uiso ? ? 1.00000 ? ?
H214e .124(2) .281(2) .5130(12) .039(6) Uiso ? ? 1.00000 ? ?
H215a -.083(2) .208(2) .4471(11) .031(6) Uiso ? ? 1.00000 ? ?
H215e -.042(3) .099(3) .4583(13) .056(8) Uiso ? ? 1.00000 ? ?
H216a .044(2) .070(2) .3647(10) .029(6) Uiso ? ? 1.00000 ? ?
H216e -.103(2) .060(2) .3527(10) .025(5) Uiso ? ? 1.00000 ? ?
H221 -.006(2) -.0289(18) .2585(9) .020(5) Uiso ? ? 1.00000 ? ?
H222a .254(2) .094(2) .2419(11) .031(6) Uiso ? ? 1.00000 ? ?
H222e .221(2) .078(2) .3053(11) .028(6) Uiso ? ? 1.00000 ? ?
H223a .189(2) -.131(2) .2654(11) .034(6) Uiso ? ? 1.00000 ? ?
H223e .333(3) -.061(2) .2596(12) .043(7) Uiso ? ? 1.00000 ? ?
H224a .263(3) -.084(3) .1528(13) .057(8) Uiso ? ? 1.00000 ? ?
H224e .224(3) -.216(3) .1651(13) .057(8) Uiso ? ? 1.00000 ? ?
H225a -.003(3) -.215(2) .1706(11) .040(7) Uiso ? ? 1.00000 ? ?
H225e .031(3) -.194(2) .1071(13) .048(7) Uiso ? ? 1.00000 ? ?
H226a .063(2) .015(2) .1468(11) .031(6) Uiso ? ? 1.00000 ? ?
H226e -.078(3) -.057(2) .1538(12) .042(7) Uiso ? ? 1.00000 ? ?
H231 -.165(2) .103(2) .1750(10) .028(6) Uiso ? ? 1.00000 ? ?
H232a -.205(2) .281(2) .2755(12) .039(6) Uiso ? ? 1.00000 ? ?
H232e -.146(2) .309(2) .2200(11) .036(6) Uiso ? ? 1.00000 ? ?
H233a -.354(2) .1968(18) .1514(10) .022(5) Uiso ? ? 1.00000 ? ?
H233e -.381(3) .297(2) .2076(11) .042(7) Uiso ? ? 1.00000 ? ?
H234a -.458(2) .157(2) .2588(11) .036(6) Uiso ? ? 1.00000 ? ?
H234e -.542(2) .109(2) .1924(11) .036(6) Uiso ? ? 1.00000 ? ?
H235a -.407(2) -.021(2) .1579(11) .035(6) Uiso ? ? 1.00000 ? ?
H235e -.467(2) -.048(2) .2161(11) .034(6) Uiso ? ? 1.00000 ? ?
H236a -.269(2) .0652(19) .2806(10) .024(5) Uiso ? ? 1.00000 ? ?
H236e -.234(2) -.040(2) .2323(11) .036(6) Uiso ? ? 1.00000 ? ?
H01a .38950 .98568 .38439 .17800 Uiso ? ? 1.00000 ? ?
H01b .50236 1.07898 .36926 .17800 Uiso ? ? 1.00000 ? ?
H01c .49246 1.08264 .43717 .17800 Uiso ? ? 1.00000 ? ?
H02a .58379 .87674 .29875 .05800 Uiso ? ? 1.00000 ? ?
H02b .45306 .81035 .31641 .05800 Uiso ? ? 1.00000 ? ?
H02c .58533 .77976 .33192 .05800 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 112 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 170 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O41 Ag O5 . . . 75.91(4) ?
O41 Ag P1 . . . 103.64(3) ?
O41 Ag P2 . . . 107.13(3) ?
O5 Ag P1 . . . 88.13(3) ?
O5 Ag P2 . . . 120.34(4) ?
P1 Ag P2 . . . 142.116(13) ?
C11 N1 N2 . . . 118.96(13) ?
C11 N1 C5 . . . 128.61(13) ?
N2 N1 C5 . . . 112.11(15) ?
N1 C11 C12 . . . 119.25(16) ?
N1 C11 C16 . . . 121.51(15) ?
C12 C11 C16 . . . 119.24(19) ?
C11 C12 C13 . . . 119.63(18) ?
C11 C12 H12 . . . 118.9(16) ?
C13 C12 H12 . . . 121.5(16) ?
C12 C13 C14 . . . 121.3(2) ?
C12 C13 H13 . . . 117.2(18) ?
C14 C13 H13 . . . 121.5(18) ?
C13 C14 C15 . . . 118.8(2) ?
C13 C14 H14 . . . 118.7(15) ?
C15 C14 H14 . . . 122.5(15) ?
C14 C15 C16 . . . 121.2(2) ?
C14 C15 H15 . . . 120.3(18) ?
C16 C15 H15 . . . 118.6(18) ?
C11 C16 C15 . . . 119.85(18) ?
C11 C16 H16 . . . 120.0(16) ?
C15 C16 H16 . . . 120.0(15) ?
N1 N2 C3 . . . 105.70(13) ?
N2 C3 C31 . . . 117.95(16) ?
N2 C3 C4 . . . 112.33(15) ?
C31 C3 C4 . . . 129.72(19) ?
C3 C31 H31a . . . 110.0(17) ?
C3 C31 H31b . . . 115(2) ?
C3 C31 H31c . . . 113.4(14) ?
H31a C31 H31b . . . 105(2) ?
H31a C31 H31c . . . 109(3) ?
H31b C31 H31c . . . 105(3) ?
C3 C4 C41 . . . 130.24(16) ?
C3 C4 C5 . . . 104.93(15) ?
C41 C4 C5 . . . 124.29(12) ?
C4 C41 O41 . . . 124.41(15) ?
C4 C41 C411 . . . 119.06(12) ?
O41 C41 C411 . . . 116.53(15) ?
Ag O41 C41 . . . 129.43(12) ?
C41 C411 C412 . . . 120.76(18) ?
C41 C411 C416 . . . 120.13(14) ?
C412 C411 C416 . . . 119.07(17) ?
C411 C412 C413 . . . 120.5(2) ?
C411 C412 H412 . . . 118.5(16) ?
C413 C412 H412 . . . 120.8(16) ?
C412 C413 C414 . . . 120.02(18) ?
C412 C413 H413 . . . 119(2) ?
C414 C413 H413 . . . 121(2) ?
C413 C414 C415 . . . 119.9(2) ?
C413 C414 H414 . . . 116.8(17) ?
C415 C414 H414 . . . 123.2(17) ?
C414 C415 C416 . . . 120.5(3) ?
C414 C415 H415 . . . 117.8(18) ?
C416 C415 H415 . . . 121.8(18) ?
C411 C416 C415 . . . 119.98(19) ?
C411 C416 H416 . . . 120.4(19) ?
C415 C416 H416 . . . 119.3(19) ?
N1 C5 C4 . . . 104.93(12) ?
N1 C5 O5 . . . 123.44(16) ?
C4 C5 O5 . . . 131.62(15) ?
Ag O5 C5 . . . 121.43(12) ?
Ag P1 C111 . . . 112.17(6) ?
Ag P1 C121 . . . 113.40(5) ?
Ag P1 C131 . . . 110.55(5) ?
C111 P1 C121 . . . 104.64(7) ?
C111 P1 C131 . . . 111.29(7) ?
C121 P1 C131 . . . 104.42(7) ?
P1 C111 C112 . . . 111.25(10) ?
P1 C111 C116 . . . 118.73(12) ?
P1 C111 H111 . . . 100.9(13) ?
C112 C111 C116 . . . 110.78(14) ?
C112 C111 H111 . . . 104.3(15) ?
C116 C111 H111 . . . 109.5(13) ?
C111 C112 C113 . . . 110.75(13) ?
C111 C112 H112a . . . 111.2(15) ?
C111 C112 H112e . . . 110.2(17) ?
C113 C112 H112a . . . 107.8(14) ?
C113 C112 H112e . . . 112.0(15) ?
H112a C112 H112e . . . 104.8(18) ?
C112 C113 C114 . . . 111.23(16) ?
C112 C113 H113a . . . 109.6(15) ?
C112 C113 H113e . . . 110.8(13) ?
C114 C113 H113a . . . 110.2(14) ?
C114 C113 H113e . . . 110.7(16) ?
H113a C113 H113e . . . 104(2) ?
C113 C114 C115 . . . 111.02(17) ?
C113 C114 H114a . . . 105.3(15) ?
C113 C114 H114e . . . 108.6(16) ?
C115 C114 H114a . . . 112.1(17) ?
C115 C114 H114e . . . 112.4(15) ?
H114a C114 H114e . . . 107(2) ?
C114 C115 C116 . . . 111.80(14) ?
C114 C115 H115a . . . 107.4(19) ?
C114 C115 H115e . . . 111.9(15) ?
C116 C115 H115a . . . 109.6(17) ?
C116 C115 H115e . . . 109.3(13) ?
H115a C115 H115e . . . 107(2) ?
C111 C116 C115 . . . 110.23(15) ?
C111 C116 H116a . . . 111.0(14) ?
C111 C116 H116e . . . 111.8(15) ?
C115 C116 H116a . . . 107.0(14) ?
C115 C116 H116e . . . 109.8(12) ?
H116a C116 H116e . . . 107(2) ?
P1 C121 C122 . . . 109.15(10) ?
P1 C121 C126 . . . 111.66(12) ?
P1 C121 H121 . . . 108.8(13) ?
C122 C121 C126 . . . 110.05(13) ?
C122 C121 H121 . . . 109.4(13) ?
C126 C121 H121 . . . 107.7(10) ?
C121 C122 C123 . . . 111.80(13) ?
C121 C122 H122a . . . 107.2(16) ?
C121 C122 H122e . . . 111.4(15) ?
C123 C122 H122a . . . 107.5(16) ?
C123 C122 H122e . . . 109.7(16) ?
H122a C122 H122e . . . 109.1(19) ?
C122 C123 C124 . . . 111.28(16) ?
C122 C123 H123a . . . 107.5(16) ?
C122 C123 H123e . . . 109.5(14) ?
C124 C123 H123a . . . 111.0(12) ?
C124 C123 H123e . . . 111.7(13) ?
H123a C123 H123e . . . 106(2) ?
C123 C124 C125 . . . 110.85(15) ?
C123 C124 H124a . . . 109.9(11) ?
C123 C124 H124e . . . 113.0(14) ?
C125 C124 H124a . . . 109.0(15) ?
C125 C124 H124e . . . 110.2(14) ?
H124a C124 H124e . . . 104(2) ?
C124 C125 C126 . . . 111.79(15) ?
C124 C125 H125a . . . 108.5(16) ?
C124 C125 H125e . . . 111.1(18) ?
C126 C125 H125a . . . 107.3(16) ?
C126 C125 H125e . . . 110(2) ?
H125a C125 H125e . . . 108(2) ?
C121 C126 C125 . . . 111.45(15) ?
C121 C126 H126a . . . 110.8(12) ?
C121 C126 H126e . . . 108.9(13) ?
C125 C126 H126a . . . 109.2(16) ?
C125 C126 H126e . . . 109.2(14) ?
H126a C126 H126e . . . 107(2) ?
P1 C131 C132 . . . 111.06(12) ?
P1 C131 C136 . . . 118.96(10) ?
P1 C131 H131 . . . 99.2(11) ?
C132 C131 C136 . . . 110.01(14) ?
C132 C131 H131 . . . 106.1(13) ?
C136 C131 H131 . . . 110.4(15) ?
C131 C132 C133 . . . 110.48(16) ?
C131 C132 H132a . . . 108.6(13) ?
C131 C132 H132e . . . 109.0(14) ?
C133 C132 H132a . . . 108.8(11) ?
C133 C132 H132e . . . 112.8(11) ?
H132a C132 H132e . . . 107(2) ?
C132 C133 C134 . . . 111.62(16) ?
C132 C133 H133a . . . 113.0(15) ?
C132 C133 H133e . . . 113.7(15) ?
C134 C133 H133a . . . 105(2) ?
C134 C133 H133e . . . 109.1(17) ?
H133a C133 H133e . . . 104(2) ?
C133 C134 C135 . . . 111.41(17) ?
C133 C134 H134a . . . 108.0(16) ?
C133 C134 H134e . . . 109.4(16) ?
C135 C134 H134a . . . 109.5(14) ?
C135 C134 H134e . . . 114.3(17) ?
H134a C134 H134e . . . 104(2) ?
C134 C135 C136 . . . 111.75(17) ?
C134 C135 H135a . . . 107.8(15) ?
C134 C135 H135e . . . 108.8(14) ?
C136 C135 H135a . . . 107.4(13) ?
C136 C135 H135e . . . 110.6(11) ?
H135a C135 H135e . . . 110(2) ?
C131 C136 C135 . . . 110.12(14) ?
C131 C136 H136a . . . 109.9(16) ?
C131 C136 H136e . . . 108.5(15) ?
C135 C136 H136a . . . 109.0(13) ?
C135 C136 H136e . . . 112.0(13) ?
H136a C136 H136e . . . 107.3(19) ?
Ag P2 C211 . . . 116.42(5) ?
Ag P2 C221 . . . 111.04(6) ?
Ag P2 C231 . . . 110.90(6) ?
C211 P2 C221 . . . 106.60(8) ?
C211 P2 C231 . . . 105.64(7) ?
C221 P2 C231 . . . 105.53(7) ?
P2 C211 C212 . . . 109.66(11) ?
P2 C211 C216 . . . 115.86(10) ?
P2 C211 H211 . . . 105.9(12) ?
C212 C211 C216 . . . 111.16(14) ?
C212 C211 H211 . . . 105.7(10) ?
C216 C211 H211 . . . 107.9(13) ?
C211 C212 C213 . . . 112.30(15) ?
C211 C212 H212a . . . 104.4(12) ?
C211 C212 H212e . . . 109.6(12) ?
C213 C212 H212a . . . 112.9(15) ?
C213 C212 H212e . . . 111.6(12) ?
H212a C212 H212e . . . 106(2) ?
C212 C213 C214 . . . 111.74(16) ?
C212 C213 H213a . . . 109.8(13) ?
C212 C213 H213e . . . 111.5(15) ?
C214 C213 H213a . . . 108.9(15) ?
C214 C213 H213e . . . 110.2(17) ?
H213a C213 H213e . . . 104(2) ?
C213 C214 C215 . . . 110.64(18) ?
C213 C214 H214a . . . 108.1(17) ?
C213 C214 H214e . . . 109.6(16) ?
C215 C214 H214a . . . 105.9(13) ?
C215 C214 H214e . . . 108.9(14) ?
H214a C214 H214e . . . 114(2) ?
C214 C215 C216 . . . 110.73(16) ?
C214 C215 H215a . . . 110.5(11) ?
C214 C215 H215e . . . 113.3(15) ?
C216 C215 H215a . . . 109.2(14) ?
C216 C215 H215e . . . 109.2(15) ?
H215a C215 H215e . . . 104(2) ?
C211 C216 C215 . . . 110.97(15) ?
C211 C216 H216a . . . 108.6(15) ?
C211 C216 H216e . . . 112.5(16) ?
C215 C216 H216a . . . 108.3(14) ?
C215 C216 H216e . . . 110.5(14) ?
H216a C216 H216e . . . 106(2) ?
P2 C221 C222 . . . 109.70(10) ?
P2 C221 C226 . . . 110.86(14) ?
P2 C221 H221 . . . 107.1(13) ?
C222 C221 C226 . . . 110.28(15) ?
C222 C221 H221 . . . 109.9(13) ?
C226 C221 H221 . . . 109.0(10) ?
C221 C222 C223 . . . 111.30(13) ?
C221 C222 H222a . . . 109.4(15) ?
C221 C222 H222e . . . 111.3(14) ?
C223 C222 H222a . . . 108.5(15) ?
C223 C222 H222e . . . 110.7(16) ?
H222a C222 H222e . . . 105.5(18) ?
C222 C223 C224 . . . 111.8(2) ?
C222 C223 H223a . . . 109.5(16) ?
C222 C223 H223e . . . 108.1(15) ?
C224 C223 H223a . . . 109.3(12) ?
C224 C223 H223e . . . 111.5(15) ?
H223a C223 H223e . . . 106(2) ?
C223 C224 C225 . . . 110.9(2) ?
C223 C224 H224a . . . 107.9(13) ?
C223 C224 H224e . . . 111.4(18) ?
C225 C224 H224a . . . 109.2(17) ?
C225 C224 H224e . . . 110.0(15) ?
H224a C224 H224e . . . 107(3) ?
C224 C225 C226 . . . 111.53(16) ?
C224 C225 H225a . . . 109.9(16) ?
C224 C225 H225e . . . 113.1(17) ?
C226 C225 H225a . . . 107.9(16) ?
C226 C225 H225e . . . 108(2) ?
H225a C225 H225e . . . 106(2) ?
C221 C226 C225 . . . 111.72(18) ?
C221 C226 H226a . . . 107.7(11) ?
C221 C226 H226e . . . 110.2(15) ?
C225 C226 H226a . . . 112.1(15) ?
C225 C226 H226e . . . 109.5(16) ?
H226a C226 H226e . . . 105(2) ?
P2 C231 C232 . . . 110.69(9) ?
P2 C231 C236 . . . 116.48(13) ?
P2 C231 H231 . . . 103.1(13) ?
C232 C231 C236 . . . 110.53(14) ?
C232 C231 H231 . . . 107.2(15) ?
C236 C231 H231 . . . 108.1(12) ?
C231 C232 C233 . . . 111.19(13) ?
C231 C232 H232a . . . 109.4(18) ?
C231 C232 H232e . . . 110.0(16) ?
C233 C232 H232a . . . 110.8(16) ?
C233 C232 H232e . . . 111.2(15) ?
H232a C232 H232e . . . 104(2) ?
C232 C233 C234 . . . 111.51(18) ?
C232 C233 H233a . . . 110.2(12) ?
C232 C233 H233e . . . 110.2(13) ?
C234 C233 H233a . . . 108.5(11) ?
C234 C233 H233e . . . 110.1(15) ?
H233a C233 H233e . . . 106(2) ?
C233 C234 C235 . . . 110.80(16) ?
C233 C234 H234a . . . 107.1(14) ?
C233 C234 H234e . . . 110.9(16) ?
C235 C234 H234a . . . 112.6(17) ?
C235 C234 H234e . . . 110.1(14) ?
H234a C234 H234e . . . 105(2) ?
C234 C235 C236 . . . 110.62(13) ?
C234 C235 H235a . . . 110.2(16) ?
C234 C235 H235e . . . 110.3(16) ?
C236 C235 H235a . . . 109.2(14) ?
C236 C235 H235e . . . 108.0(15) ?
H235a C235 H235e . . . 108.4(18) ?
C231 C236 C235 . . . 110.77(17) ?
C231 C236 H236a . . . 107.0(13) ?
C231 C236 H236e . . . 110.3(14) ?
C235 C236 H236a . . . 108.3(14) ?
C235 C236 H236e . . . 112.7(12) ?
H236a C236 H236e . . . 107(2) ?
O0 C0 C01 . . . 124.7(4) ?
O0 C0 C02 . . . 125.8(4) ?
C01 C0 C02 . . . 109.2(4) ?
C0 C01 H01a . . . 108.6(4) ?
C0 C01 H01b . . . 110.0(6) ?
C0 C01 H01c . . . 106.1(5) ?
H01a C01 H01b . . . 111.7(6) ?
H01a C01 H01c . . . 109.2(6) ?
H01b C01 H01c . . . 110.9(4) ?
C0 C02 H02a . . . 110.5(3) ?
C0 C02 H02b . . . 110.0(3) ?
C0 C02 H02c . . . 109.4(3) ?
H02a C02 H02b . . . 109.1(3) ?
H02a C02 H02c . . . 108.9(3) ?
H02b C02 H02c . . . 108.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag O41 . . 2.4732(12) ?
Ag O5 . . 2.3908(12) ?
Ag P1 . . 2.4343(5) ?
Ag P2 . . 2.3992(4) ?
N1 C11 . . 1.410(3) ?
N1 N2 . . 1.402(2) ?
N1 C5 . . 1.387(2) ?
C11 C12 . . 1.394(3) ?
C11 C16 . . 1.394(2) ?
C12 C13 . . 1.392(4) ?
C12 H12 . . .97(2) ?
C13 C14 . . 1.378(3) ?
C13 H13 . . .97(3) ?
C14 C15 . . 1.381(3) ?
C14 H14 . . .94(3) ?
C15 C16 . . 1.389(3) ?
C15 H15 . . .96(3) ?
C16 H16 . . .94(2) ?
N2 C3 . . 1.312(3) ?
C3 C31 . . 1.492(3) ?
C3 C4 . . 1.439(2) ?
C31 H31a . . 1.01(3) ?
C31 H31b . . .86(3) ?
C31 H31c . . 1.01(4) ?
C4 C41 . . 1.429(2) ?
C4 C5 . . 1.435(2) ?
C41 O41 . . 1.2484(16) ?
C41 C411 . . 1.500(2) ?
C411 C412 . . 1.389(2) ?
C411 C416 . . 1.384(3) ?
C412 C413 . . 1.390(3) ?
C412 H412 . . .95(3) ?
C413 C414 . . 1.373(4) ?
C413 H413 . . .92(3) ?
C414 C415 . . 1.376(3) ?
C414 H414 . . .97(3) ?
C415 C416 . . 1.391(3) ?
C415 H415 . . .90(4) ?
C416 H416 . . .93(3) ?
C5 O5 . . 1.2501(18) ?
P1 C111 . . 1.8498(16) ?
P1 C121 . . 1.8548(17) ?
P1 C131 . . 1.8533(14) ?
C111 C112 . . 1.536(3) ?
C111 C116 . . 1.531(2) ?
C111 H111 . . .97(2) ?
C112 C113 . . 1.529(2) ?
C112 H112a . . 1.02(2) ?
C112 H112e . . .94(3) ?
C113 C114 . . 1.525(3) ?
C113 H113a . . .94(2) ?
C113 H113e . . .96(3) ?
C114 C115 . . 1.522(3) ?
C114 H114a . . 1.01(2) ?
C114 H114e . . .95(2) ?
C115 C116 . . 1.529(3) ?
C115 H115a . . .92(2) ?
C115 H115e . . .99(2) ?
C116 H116a . . .98(2) ?
C116 H116e . . 1.01(3) ?
C121 C122 . . 1.536(2) ?
C121 C126 . . 1.535(2) ?
C121 H121 . . .99(2) ?
C122 C123 . . 1.533(3) ?
C122 H122a . . .94(3) ?
C122 H122e . . 1.00(2) ?
C123 C124 . . 1.526(2) ?
C123 H123a . . .92(3) ?
C123 H123e . . .98(2) ?
C124 C125 . . 1.517(3) ?
C124 H124a . . .95(3) ?
C124 H124e . . .99(3) ?
C125 C126 . . 1.534(3) ?
C125 H125a . . .96(3) ?
C125 H125e . . .98(3) ?
C126 H126a . . .95(3) ?
C126 H126e . . .97(2) ?
C131 C132 . . 1.539(2) ?
C131 C136 . . 1.536(3) ?
C131 H131 . . .97(2) ?
C132 C133 . . 1.528(2) ?
C132 H132a . . 1.00(2) ?
C132 H132e . . .98(3) ?
C133 C134 . . 1.529(4) ?
C133 H133a . . .90(3) ?
C133 H133e . . .99(3) ?
C134 C135 . . 1.523(3) ?
C134 H134a . . 1.01(2) ?
C134 H134e . . .98(2) ?
C135 C136 . . 1.540(2) ?
C135 H135a . . .95(2) ?
C135 H135e . . 1.03(3) ?
C136 H136a . . .98(2) ?
C136 H136e . . .98(2) ?
P2 C211 . . 1.8635(15) ?
P2 C221 . . 1.8500(18) ?
P2 C231 . . 1.8521(15) ?
C211 C212 . . 1.539(2) ?
C211 C216 . . 1.525(3) ?
C211 H211 . . .95(2) ?
C212 C213 . . 1.530(2) ?
C212 H212a . . 1.02(3) ?
C212 H212e . . .99(3) ?
C213 C214 . . 1.520(3) ?
C213 H213a . . .99(3) ?
C213 H213e . . .98(2) ?
C214 C215 . . 1.525(3) ?
C214 H214a . . .97(3) ?
C214 H214e . . .95(3) ?
C215 C216 . . 1.535(2) ?
C215 H215a . . .98(3) ?
C215 H215e . . .99(3) ?
C216 H216a . . .94(3) ?
C216 H216e . . .940(19) ?
C221 C222 . . 1.537(2) ?
C221 C226 . . 1.532(2) ?
C221 H221 . . .98(2) ?
C222 C223 . . 1.529(3) ?
C222 H222a . . .98(3) ?
C222 H222e . . .98(2) ?
C223 C224 . . 1.519(4) ?
C223 H223a . . .96(3) ?
C223 H223e . . 1.00(3) ?
C224 C225 . . 1.528(3) ?
C224 H224a . . 1.07(3) ?
C224 H224e . . .98(3) ?
C225 C226 . . 1.526(3) ?
C225 H225a . . 1.00(3) ?
C225 H225e . . .98(3) ?
C226 H226a . . 1.00(3) ?
C226 H226e . . .97(3) ?
C231 C232 . . 1.536(3) ?
C231 C236 . . 1.532(2) ?
C231 H231 . . 1.02(2) ?
C232 C233 . . 1.534(3) ?
C232 H232a . . .96(3) ?
C232 H232e . . .99(3) ?
C233 C234 . . 1.523(3) ?
C233 H233a . . 1.03(2) ?
C233 H233e . . .99(3) ?
C234 C235 . . 1.526(3) ?
C234 H234a . . .98(2) ?
C234 H234e . . .99(2) ?
C235 C236 . . 1.534(2) ?
C235 H235a . . 1.00(2) ?
C235 H235e . . .96(3) ?
C236 H236a . . .94(2) ?
C236 H236e . . 1.03(3) ?
O0 C0 . . 1.363(6) ?
C0 C01 . . 1.688(8) ?
C0 C02 . . 1.631(5) ?
C01 H01a . . .947(5) ?
C01 H01b . . .927(6) ?
C01 H01c . . .956(5) ?
C02 H02a . . .952(3) ?
C02 H02b . . .952(2) ?
C02 H02c . . .955(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag N1 4.4609(13) . . ?
Ag C4 3.7141(13) . . ?
Ag C41 3.4055(13) . . ?
Ag C5 3.2242(13) . . ?
Ag C111 3.5701(15) . . ?
Ag C112 3.6761(18) . . ?
Ag C121 3.5989(17) . . ?
Ag C122 3.821(2) . . ?
Ag C126 3.978(2) . . ?
Ag C131 3.5394(17) . . ?
Ag C132 3.9205(18) . . ?
Ag C211 3.6342(17) . . ?
Ag C212 3.6091(19) . . ?
Ag C221 3.5164(18) . . ?
Ag C222 3.733(2) . . ?
Ag C226 3.8783(18) . . ?
Ag C231 3.5152(15) . . ?
Ag C232 3.7879(18) . . ?
Ag H111 3.61(2) . . ?
Ag H112e 3.02(3) . . ?
Ag H122a 3.25(3) . . ?
Ag H126a 3.44(2) . . ?
Ag H131 3.34(2) . . ?
Ag H132e 3.30(2) . . ?
Ag H212a 3.55(3) . . ?
Ag H212e 3.05(2) . . ?
Ag H222a 3.14(3) . . ?
Ag H226a 3.27(2) . . ?
Ag H231 3.48(2) . . ?
Ag H232e 3.17(3) . . ?
N1 C12 2.420(3) . . ?
N1 C16 2.447(3) . . ?
N1 C3 2.164(2) . . ?
N1 C4 2.238(2) . . ?
N1 O5 2.3234(17) . . ?
N1 H12 2.58(2) . . ?
N1 H16 2.63(2) . . ?
N1 H02b 2.8609(15) . . ?
C11 C13 2.408(3) . . ?
C11 C14 2.797(3) . . ?
C11 C15 2.408(3) . . ?
C11 N2 2.423(2) . . ?
C11 C5 2.521(3) . . ?
C11 O5 2.960(2) . . ?
C11 H12 2.05(2) . . ?
C11 H16 2.04(2) . . ?
C12 C14 2.414(3) . . ?
C12 C15 2.766(3) . . ?
C12 C16 2.405(3) . . ?
C12 N2 2.770(3) . . ?
C12 H13 2.03(3) . . ?
C13 C15 2.374(3) . . ?
C13 C16 2.763(3) . . ?
C13 H12 2.07(3) . . ?
C13 H14 2.01(3) . . ?
C14 C16 2.412(3) . . ?
C14 H13 2.06(3) . . ?
C14 H15 2.04(2) . . ?
C15 H14 2.05(3) . . ?
C15 H16 2.03(3) . . ?
C16 O5 2.842(3) . . ?
C16 H15 2.03(3) . . ?
N2 C31 2.404(3) . . ?
N2 C4 2.286(2) . . ?
N2 C5 2.3139(19) . . ?
N2 O5 3.5020(17) . . ?
N2 C02 3.462(3) . . ?
N2 H12 2.40(3) . . ?
N2 H31a 3.02(3) . . ?
N2 H31b 2.49(3) . . ?
N2 H31c 3.11(3) . . ?
N2 H02b 3.0276(17) . . ?
C3 C41 2.602(2) . . ?
C3 C5 2.279(2) . . ?
C3 H31a 2.07(3) . . ?
C3 H31b 2.01(3) . . ?
C3 H31c 2.10(3) . . ?
C31 C4 2.654(2) . . ?
C4 O41 2.370(2) . . ?
C4 C411 2.525(3) . . ?
C4 O5 2.450(2) . . ?
C41 C412 2.512(2) . . ?
C41 C416 2.500(3) . . ?
C41 C5 2.532(3) . . ?
C41 O5 3.085(2) . . ?
C41 H412 2.65(3) . . ?
C41 H416 2.66(3) . . ?
O41 C411 2.3413(18) . . ?
O41 C412 3.344(2) . . ?
O41 C416 3.049(3) . . ?
O41 C5 2.949(2) . . ?
O41 O5 2.992(2) . . ?
O41 C132 3.400(2) . . ?
O41 H416 3.02(3) . . ?
O41 H132e 2.45(3) . . ?
O41 H212a 3.01(3) . . ?
O41 H212e 3.00(2) . . ?
O41 H222a 2.99(2) . . ?
O41 H233e 3.14(3) . '1 655' ?
C411 C413 2.412(2) . . ?
C411 C414 2.781(3) . . ?
C411 C415 2.403(4) . . ?
C411 H412 2.02(3) . . ?
C411 H416 2.02(3) . . ?
C412 C414 2.393(3) . . ?
C412 C415 2.754(4) . . ?
C412 C416 2.390(3) . . ?
C412 H413 2.00(3) . . ?
C413 C415 2.379(4) . . ?
C413 C416 2.766(3) . . ?
C413 H412 2.05(3) . . ?
C413 H414 2.01(3) . . ?
C414 C416 2.402(3) . . ?
C414 H413 2.01(3) . . ?
C414 H415 1.96(3) . . ?
C415 H414 2.07(3) . . ?
C415 H416 2.02(3) . . ?
C416 H415 2.01(3) . . ?
O5 P1 3.3559(12) . . ?
O5 C131 3.323(2) . . ?
O5 H16 2.19(3) . . ?
O5 H122a 2.97(2) . . ?
O5 H131 2.53(2) . . ?
O5 H212e 3.05(3) . . ?
P1 C112 2.800(2) . . ?
P1 C116 2.9135(17) . . ?
P1 C122 2.769(2) . . ?
P1 C126 2.8099(16) . . ?
P1 C132 2.8027(15) . . ?
P1 C136 2.924(2) . . ?
P1 H111 2.247(19) . . ?
P1 H112e 2.83(3) . . ?
P1 H121 2.37(2) . . ?
P1 H122a 2.86(3) . . ?
P1 H122e 2.92(3) . . ?
P1 H126a 2.92(2) . . ?
P1 H126e 2.97(2) . . ?
P1 H131 2.225(18) . . ?
P1 H132e 2.81(2) . . ?
C111 C113 2.522(3) . . ?
C111 C114 2.949(3) . . ?
C111 C115 2.510(2) . . ?
C111 C121 2.932(2) . . ?
C111 H112a 2.13(2) . . ?
C111 H112e 2.06(3) . . ?
C111 H115a 2.70(2) . . ?
C111 H116a 2.09(2) . . ?
C111 H116e 2.12(3) . . ?
C112 C114 2.521(2) . . ?
C112 C115 2.939(2) . . ?
C112 C116 2.524(3) . . ?
C112 H111 2.01(2) . . ?
C112 H113a 2.05(2) . . ?
C112 H113e 2.08(3) . . ?
C113 C115 2.512(3) . . ?
C113 C116 2.953(3) . . ?
C113 H111 2.65(2) . . ?
C113 H112a 2.08(2) . . ?
C113 H112e 2.08(2) . . ?
C113 H114a 2.04(3) . . ?
C113 H114e 2.04(2) . . ?
C113 H115a 2.69(3) . . ?
C114 C116 2.526(3) . . ?
C114 H113a 2.05(2) . . ?
C114 H113e 2.07(3) . . ?
C114 H115a 2.00(3) . . ?
C114 H115e 2.10(3) . . ?
C115 H111 2.68(2) . . ?
C115 H114a 2.12(3) . . ?
C115 H114e 2.08(3) . . ?
C115 H116a 2.04(2) . . ?
C115 H116e 2.10(3) . . ?
C116 H111 2.07(2) . . ?
C116 H115a 2.03(2) . . ?
C116 H115e 2.08(2) . . ?
C121 C123 2.541(3) . . ?
C121 C124 2.973(2) . . ?
C121 C125 2.535(2) . . ?
C121 C131 2.9303(19) . . ?
C121 H122a 2.02(3) . . ?
C121 H122e 2.11(2) . . ?
C121 H126a 2.07(2) . . ?
C121 H126e 2.06(2) . . ?
C122 C124 2.525(2) . . ?
C122 C125 2.937(2) . . ?
C122 C126 2.516(2) . . ?
C122 H121 2.09(2) . . ?
C122 H123a 2.01(3) . . ?
C122 H123e 2.08(3) . . ?
C123 C125 2.506(2) . . ?
C123 C126 2.947(3) . . ?
C123 H122a 2.02(3) . . ?
C123 H122e 2.09(2) . . ?
C123 H124a 2.06(2) . . ?
C123 H124e 2.12(2) . . ?
C123 H125a 2.70(2) . . ?
C124 C126 2.526(3) . . ?
C124 H122a 2.69(2) . . ?
C124 H123a 2.04(2) . . ?
C124 H123e 2.09(2) . . ?
C124 H125a 2.04(3) . . ?
C124 H125e 2.08(3) . . ?
C125 H124a 2.04(2) . . ?
C125 H124e 2.08(3) . . ?
C125 H126a 2.06(3) . . ?
C125 H126e 2.07(3) . . ?
C126 H121 2.06(2) . . ?
C126 H122a 2.67(2) . . ?
C126 H125a 2.04(3) . . ?
C126 H125e 2.08(3) . . ?
C131 C133 2.520(2) . . ?
C131 C134 2.958(2) . . ?
C131 C135 2.521(3) . . ?
C131 H132a 2.09(2) . . ?
C131 H132e 2.07(3) . . ?
C131 H135a 2.68(2) . . ?
C131 H136a 2.08(3) . . ?
C131 H136e 2.07(3) . . ?
C132 C134 2.529(3) . . ?
C132 C135 2.947(3) . . ?
C132 C136 2.519(3) . . ?
C132 H131 2.03(2) . . ?
C132 H133a 2.06(2) . . ?
C132 H133e 2.13(2) . . ?
C133 C135 2.521(3) . . ?
C133 C136 2.953(3) . . ?
C133 H131 2.67(2) . . ?
C133 H132a 2.08(2) . . ?
C133 H132e 2.11(2) . . ?
C133 H134a 2.08(3) . . ?
C133 H134e 2.07(3) . . ?
C134 C136 2.535(2) . . ?
C134 H133a 1.97(3) . . ?
C134 H133e 2.08(3) . . ?
C134 H135a 2.03(3) . . ?
C134 H135e 2.09(3) . . ?
C135 H133a 2.69(3) . . ?
C135 H134a 2.09(3) . . ?
C135 H134e 2.12(2) . . ?
C135 H136a 2.08(2) . . ?
C135 H136e 2.11(2) . . ?
C136 H131 2.08(2) . . ?
C136 H135a 2.04(2) . . ?
C136 H135e 2.13(2) . . ?
P2 C212 2.7876(15) . . ?
P2 C216 2.877(2) . . ?
P2 C222 2.775(2) . . ?
P2 C226 2.7906(18) . . ?
P2 C232 2.793(2) . . ?
P2 C236 2.8827(15) . . ?
P2 H211 2.31(2) . . ?
P2 H212a 2.85(2) . . ?
P2 H212e 2.872(19) . . ?
P2 H221 2.33(2) . . ?
P2 H222a 2.89(3) . . ?
P2 H222e 2.92(3) . . ?
P2 H226a 2.86(2) . . ?
P2 H226e 2.94(2) . . ?
P2 H231 2.31(2) . . ?
P2 H232a 2.95(3) . . ?
P2 H232e 2.87(3) . . ?
C211 C213 2.549(2) . . ?
C211 C214 2.961(3) . . ?
C211 C215 2.521(3) . . ?
C211 C221 2.977(2) . . ?
C211 C231 2.960(2) . . ?
C211 H212a 2.05(3) . . ?
C211 H212e 2.09(2) . . ?
C211 H216a 2.03(3) . . ?
C211 H216e 2.08(2) . . ?
C212 C214 2.525(3) . . ?
C212 C215 2.941(3) . . ?
C212 C216 2.528(2) . . ?
C212 H211 2.01(2) . . ?
C212 H213a 2.09(2) . . ?
C212 H213e 2.10(2) . . ?
C212 H214a 2.69(3) . . ?
C213 C215 2.504(3) . . ?
C213 C216 2.950(2) . . ?
C213 H212a 2.15(3) . . ?
C213 H212e 2.11(3) . . ?
C213 H214a 2.04(3) . . ?
C213 H214e 2.05(3) . . ?
C214 C216 2.517(2) . . ?
C214 H213a 2.07(3) . . ?
C214 H213e 2.07(2) . . ?
C214 H215a 2.08(2) . . ?
C214 H215e 2.12(3) . . ?
C214 H216a 2.69(2) . . ?
C215 H211 2.68(2) . . ?
C215 H214a 2.02(3) . . ?
C215 H214e 2.04(2) . . ?
C215 H216a 2.04(2) . . ?
C215 H216e 2.061(19) . . ?
C216 H211 2.03(2) . . ?
C216 H214a 2.64(2) . . ?
C216 H215a 2.08(2) . . ?
C216 H215e 2.08(3) . . ?
C221 C223 2.531(3) . . ?
C221 C224 2.967(3) . . ?
C221 C225 2.531(3) . . ?
C221 C231 2.948(3) . . ?
C221 H222a 2.08(2) . . ?
C221 H222e 2.11(2) . . ?
C221 H226a 2.07(2) . . ?
C221 H226e 2.07(2) . . ?
C222 C224 2.523(3) . . ?
C222 C225 2.944(3) . . ?
C222 C226 2.518(2) . . ?
C222 H221 2.08(2) . . ?
C222 H223a 2.06(3) . . ?
C222 H223e 2.07(3) . . ?
C223 C225 2.509(3) . . ?
C223 C226 2.939(3) . . ?
C223 H222a 2.06(3) . . ?
C223 H222e 2.09(2) . . ?
C223 H224a 2.11(3) . . ?
C223 H224e 2.09(3) . . ?
C224 C226 2.525(3) . . ?
C224 H223a 2.05(3) . . ?
C224 H223e 2.10(2) . . ?
C224 H225a 2.10(2) . . ?
C224 H225e 2.11(3) . . ?
C225 H224a 2.14(3) . . ?
C225 H224e 2.08(3) . . ?
C225 H226a 2.12(3) . . ?
C225 H226e 2.06(3) . . ?
C226 H221 2.07(2) . . ?
C226 H225a 2.07(3) . . ?
C226 H225e 2.05(3) . . ?
C231 C233 2.533(3) . . ?
C231 C234 2.957(2) . . ?
C231 C235 2.523(2) . . ?
C231 H232a 2.06(3) . . ?
C231 H232e 2.09(3) . . ?
C231 H236a 2.02(2) . . ?
C231 H236e 2.13(3) . . ?
C232 C234 2.527(2) . . ?
C232 C235 2.948(2) . . ?
C232 C236 2.521(3) . . ?
C232 H231 2.08(2) . . ?
C232 H233a 2.12(2) . . ?
C232 H233e 2.09(3) . . ?
C232 H236a 2.67(3) . . ?
C233 C235 2.510(3) . . ?
C233 C236 2.944(3) . . ?
C233 H232a 2.08(2) . . ?
C233 H232e 2.11(2) . . ?
C233 H234a 2.04(3) . . ?
C233 H234e 2.09(2) . . ?
C234 C236 2.516(3) . . ?
C234 H233a 2.09(2) . . ?
C234 H233e 2.08(3) . . ?
C234 H235a 2.10(2) . . ?
C234 H235e 2.07(3) . . ?
C234 H236a 2.67(2) . . ?
C235 H234a 2.11(3) . . ?
C235 H234e 2.09(3) . . ?
C235 H236a 2.04(2) . . ?
C235 H236e 2.16(3) . . ?
C236 H231 2.09(2) . . ?
C236 H235a 2.09(2) . . ?
C236 H235e 2.05(2) . . ?
O0 C01 2.708(7) . . ?
O0 C02 2.668(4) . . ?
O0 H215e 2.93(3) . '1 665' ?
O0 H01c 2.749(3) . . ?
O0 H02a 3.157(3) . . ?
O0 H02c 2.776(3) . . ?
C0 H01a 2.183(6) . . ?
C0 H01b 2.187(6) . . ?
C0 H01c 2.159(6) . . ?
C0 H02a 2.157(6) . . ?
C0 H02b 2.152(5) . . ?
C0 H02c 2.146(5) . . ?
C01 C02 2.706(6) . . ?
H12 H13 2.35(4) . . ?
H13 H14 2.34(4) . . ?
H14 H15 2.37(4) . . ?
H15 H16 2.32(4) . . ?
H31a H31b 1.49(5) . . ?
H31a H31c 1.64(4) . . ?
H31b H31c 1.49(5) . . ?
H412 H413 2.32(4) . . ?
H413 H414 2.29(5) . . ?
H414 H415 2.33(4) . . ?
H414 H213a 2.35(4) . '1 655' ?
H415 H416 2.32(4) . . ?
H111 H112e 2.31(3) . . ?
H111 H126e 2.22(3) . . ?
H112a H112e 1.55(3) . . ?
H112a H113e 2.36(3) . . ?
H112a H132a 2.22(3) . . ?
H112e H113a 2.35(3) . . ?
H112e H113e 2.38(4) . . ?
H112e H234e 2.38(4) . '1 655' ?
H113a H113e 1.50(3) . . ?
H113a H114e 2.32(4) . . ?
H113e H114a 2.32(4) . . ?
H113e H114e 2.34(4) . . ?
H114a H114e 1.58(3) . . ?
H114e H115a 2.32(4) . . ?
H115a H115e 1.53(4) . . ?
H115a H116e 2.37(4) . . ?
H115e H116a 2.34(3) . . ?
H115e H116e 2.37(3) . . ?
H116a H116e 1.59(3) . . ?
H116a H136a 2.36(3) . . ?
H121 H126e 2.32(3) . . ?
H121 H136e 2.27(3) . . ?
H122a H122e 1.57(4) . . ?
H122a H123e 2.34(4) . . ?
H122e H123a 2.32(3) . . ?
H122e H123e 2.36(4) . . ?
H123a H123e 1.51(3) . . ?
H123e H124a 2.38(3) . . ?
H124a H124e 1.53(4) . . ?
H124a H125e 2.35(3) . . ?
H124e H125a 2.37(4) . . ?
H124e H125e 2.37(4) . . ?
H125a H125e 1.57(4) . . ?
H125a H126e 2.31(4) . . ?
H125e H126a 2.35(4) . . ?
H125e H126e 2.37(4) . . ?
H126a H126e 1.55(4) . . ?
H131 H132e 2.34(4) . . ?
H131 H136e 2.39(3) . . ?
H132a H132e 1.59(3) . . ?
H133a H133e 1.49(4) . . ?
H133a H134e 2.27(4) . . ?
H133e H134a 2.37(4) . . ?
H133e H134e 2.33(4) . . ?
H134a H134e 1.57(3) . . ?
H134a H135e 2.38(4) . . ?
H134e H135a 2.40(4) . . ?
H135a H135e 1.63(4) . . ?
H135a H136e 2.37(3) . . ?
H135e H136a 2.40(3) . . ?
H136a H136e 1.58(4) . . ?
H211 H212e 2.32(3) . . ?
H211 H216e 2.37(3) . . ?
H211 H232a 2.32(4) . . ?
H212a H212e 1.60(4) . . ?
H212a H222e 2.20(3) . . ?
H212e H213a 2.39(3) . . ?
H213a H213e 1.56(4) . . ?
H213a H214e 2.32(4) . . ?
H213e H214a 2.37(4) . . ?
H213e H214e 2.36(4) . . ?
H214a H214e 1.61(4) . . ?
H214a H215e 2.39(4) . . ?
H214e H215a 2.35(3) . . ?
H214e H215e 2.39(3) . . ?
H215a H215e 1.55(4) . . ?
H215a H216e 2.38(3) . . ?
H215e H216a 2.37(4) . . ?
H215e H216e 2.33(4) . . ?
H216a H216e 1.50(3) . . ?
H216a H221 2.36(3) . . ?
H216a H222e 2.39(3) . . ?
H216e H236a 2.30(3) . . ?
H221 H226e 2.35(3) . . ?
H221 H236e 2.37(3) . . ?
H222a H222e 1.57(4) . . ?
H222a H223e 2.34(4) . . ?
H222e H223a 2.37(3) . . ?
H222e H223e 2.36(4) . . ?
H223a H223e 1.57(4) . . ?
H223a H224e 2.36(4) . . ?
H223e H235e 2.38(4) . '1 655' ?
H224a H224e 1.65(5) . . ?
H224e H225a 2.39(4) . . ?
H225a H225e 1.59(4) . . ?
H225a H226e 2.34(4) . . ?
H225e H226a 2.38(4) . . ?
H225e H226e 2.32(4) . . ?
H226a H226e 1.56(3) . . ?
H226e H231 2.30(4) . . ?
H231 H232e 2.38(3) . . ?
H232a H232e 1.54(4) . . ?
H232a H233e 2.37(4) . . ?
H233a H233e 1.62(3) . . ?
H233a H234e 2.38(3) . . ?
H233e H234a 2.32(4) . . ?
H233e H234e 2.40(3) . . ?
H234a H234e 1.57(3) . . ?
H234a H235e 2.40(3) . . ?
H234e H235e 2.39(4) . . ?
H235a H235e 1.60(4) . . ?
H235e H236a 2.32(3) . . ?
H235e H02a 2.36(3) . '1 445' ?
H236a H236e 1.59(3) . . ?
H01a H01b 1.55140(8) . . ?
H01a H01c 1.55140(8) . . ?
H01b H01c 1.55144(14) . . ?
H02a H02b 1.55119(10) . . ?
H02a H02c 1.55129(10) . . ?
H02b H02c 1.55128(11) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
