#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317633.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_4317633
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            'C76 H68 Ag2 N4 O4 P2'
_chemical_formula_weight         1379.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.7580(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.8221(6)
_cell_length_b                   13.2601(6)
_cell_length_c                   20.5141(10)
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.7
_cell_volume                     3214.3(3)
_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  .040
_diffrn_reflns_av_sigmaI/netI    .098
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            65629
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .713
_exptl_absorpt_correction_T_max  .863
_exptl_absorpt_correction_T_min  .749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.428
_refine_diff_density_min         -.504
_refine_ls_goodness_of_fit_all   .936
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     533
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_ref         .038
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         11.789
_reflns_Friedel_coverage         0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                11517
_reflns_number_total             16774
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0109391_5.cif
_cod_data_source_block           '[Ag(Q1)(o-tol3P)]2'
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               4317633
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+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 .336107(9) .304569(8) .464616(6) .01980(5) Uani ? ? 1.00000 ? ?
N1 .36118(10) .55014(9) .44587(6) .0178(5) Uani ? ? 1.00000 ? ?
C11 .35063(13) .55200(11) .37691(7) .0192(6) Uani ? ? 1.00000 ? ?
C12 .27893(14) .48395(13) .34474(8) .0256(8) Uani ? ? 1.00000 ? ?
C13 .26790(16) .48582(16) .27722(9) .0320(9) Uani ? ? 1.00000 ? ?
C14 .32695(16) .55547(16) .24131(9) .0326(9) Uani ? ? 1.00000 ? ?
C15 .39675(17) .62344(15) .27309(9) .0324(9) Uani ? ? 1.00000 ? ?
C16 .41033(16) .62261(13) .34072(8) .0272(8) Uani ? ? 1.00000 ? ?
N2 .29348(11) .48351(9) .48080(6) .0191(6) Uani ? ? 1.00000 ? ?
C3 .31028(12) .50657(11) .54322(7) .0182(6) Uani ? ? 1.00000 ? ?
C31 .25450(16) .44375(13) .59345(8) .0253(8) Uani ? ? 1.00000 ? ?
C4 .38990(12) .58628(10) .55163(7) .0170(6) Uani ? ? 1.00000 ? ?
C41 .43448(12) .63237(11) .61011(7) .0176(6) Uani ? ? 1.00000 ? ?
O41 .52615(9) .67912(9) .61319(6) .0238(5) Uani ? ? 1.00000 ? ?
C411 .36854(12) .62854(11) .67098(7) .0179(6) Uani ? ? 1.00000 ? ?
C412 .25530(13) .65740(13) .67080(8) .0227(7) Uani ? ? 1.00000 ? ?
C413 .19749(15) .65621(15) .72866(9) .0293(8) Uani ? ? 1.00000 ? ?
C414 .25092(16) .62484(14) .78570(9) .0303(9) Uani ? ? 1.00000 ? ?
C415 .36442(16) .59739(14) .78644(8) .0307(9) Uani ? ? 1.00000 ? ?
C416 .42376(14) .60066(13) .72900(8) .0243(7) Uani ? ? 1.00000 ? ?
C5 .42658(12) .61069(10) .48751(7) .0167(6) Uani ? ? 1.00000 ? ?
O5 .49871(9) .67272(8) .46875(5) .0214(5) Uani ? ? 1.00000 ? ?
P .19448(3) .17859(3) .470941(19) .01686(16) Uani ? ? 1.00000 ? ?
C111 .11704(15) .14386(12) .39571(8) .0263(8) Uani ? ? 1.00000 ? ?
C112 .16897(17) .14024(15) .33636(9) .0335(9) Uani ? ? 1.00000 ? ?
C1121 .2922(2) .1594(2) .32921(11) .0458(12) Uani ? ? 1.00000 ? ?
C113 .1015(2) .11616(17) .27985(12) .0448(12) Uani ? ? 1.00000 ? ?
C114 -.0104(2) .09686(18) .28489(11) .0463(12) Uani ? ? 1.00000 ? ?
C115 -.06366(19) .09764(17) .34368(12) .0449(12) Uani ? ? 1.00000 ? ?
C116 .00012(18) .12064(15) .39918(11) .0363(10) Uani ? ? 1.00000 ? ?
C121 .25483(12) .05844(11) .49993(7) .0197(6) Uani ? ? 1.00000 ? ?
C122 .33509(13) .05548(12) .55202(7) .0215(7) Uani ? ? 1.00000 ? ?
C1221 .36458(17) .14553(14) .59417(9) .0276(8) Uani ? ? 1.00000 ? ?
C123 .39125(15) -.03553(13) .56513(9) .0286(8) Uani ? ? 1.00000 ? ?
C124 .36937(18) -.12165(14) .52873(10) .0357(10) Uani ? ? 1.00000 ? ?
C125 .2878(2) -.11941(14) .47903(10) .0370(10) Uani ? ? 1.00000 ? ?
C126 .23079(16) -.03009(12) .46482(9) .0274(8) Uani ? ? 1.00000 ? ?
C131 .08354(13) .21377(11) .52702(8) .0210(7) Uani ? ? 1.00000 ? ?
C132 .01672(13) .30073(12) .51558(8) .0235(7) Uani ? ? 1.00000 ? ?
C1321 .02472(16) .36423(14) .45491(10) .0290(8) Uani ? ? 1.00000 ? ?
C133 -.05967(15) .32902(14) .56296(11) .0314(9) Uani ? ? 1.00000 ? ?
C134 -.06893(17) .27541(16) .62049(11) .0367(10) Uani ? ? 1.00000 ? ?
C135 -.00338(17) .19026(16) .63150(10) .0346(9) Uani ? ? 1.00000 ? ?
C136 .07170(15) .15933(13) .58472(9) .0269(8) Uani ? ? 1.00000 ? ?
H12 .2442(17) .4418(16) .3696(10) .031(5) Uiso ? ? 1.00000 ? ?
H13 .2200(18) .4334(17) .2576(11) .038(6) Uiso ? ? 1.00000 ? ?
H14 .319(2) .5562(18) .1987(11) .042(6) Uiso ? ? 1.00000 ? ?
H15 .433(2) .6739(17) .2494(12) .041(6) Uiso ? ? 1.00000 ? ?
H16 .4601(18) .6708(16) .3640(10) .030(5) Uiso ? ? 1.00000 ? ?
H31a .310(2) .4179(18) .6259(12) .047(7) Uiso ? ? 1.00000 ? ?
H31b .216(2) .3860(18) .5749(12) .049(7) Uiso ? ? 1.00000 ? ?
H31c .200(2) .4822(17) .6170(11) .044(6) Uiso ? ? 1.00000 ? ?
H412 .2192(16) .6781(13) .6307(9) .019(5) Uiso ? ? 1.00000 ? ?
H413 .126(2) .6731(17) .7276(11) .039(6) Uiso ? ? 1.00000 ? ?
H414 .2139(18) .6273(17) .8258(11) .038(6) Uiso ? ? 1.00000 ? ?
H415 .4020(18) .5798(16) .8257(10) .033(5) Uiso ? ? 1.00000 ? ?
H416 .5061(17) .5834(15) .7297(9) .026(5) Uiso ? ? 1.00000 ? ?
H1121a .300(2) .234(2) .3329(15) .079(10) Uiso ? ? 1.00000 ? ?
H1121b .340(3) .122(2) .3696(15) .077(9) Uiso ? ? 1.00000 ? ?
H1121c .312(3) .133(3) .2809(16) .091(10) Uiso ? ? 1.00000 ? ?
H113 .1238(15) .1296(14) .2408(9) .013(4) Uiso ? ? 1.00000 ? ?
H114 -.054(3) .081(2) .2464(15) .079(9) Uiso ? ? 1.00000 ? ?
H115 -.156(3) .076(2) .3516(14) .080(9) Uiso ? ? 1.00000 ? ?
H116 -.0493(18) .1116(15) .4291(10) .027(5) Uiso ? ? 1.00000 ? ?
H1221a .309(2) .1889(19) .5976(14) .057(8) Uiso ? ? 1.00000 ? ?
H1221b .385(2) .1267(19) .6387(12) .050(7) Uiso ? ? 1.00000 ? ?
H1221c .430(3) .169(2) .5813(15) .070(9) Uiso ? ? 1.00000 ? ?
H123 .4475(17) -.0363(15) .6021(9) .027(5) Uiso ? ? 1.00000 ? ?
H124 .411(2) -.1792(19) .5367(12) .050(7) Uiso ? ? 1.00000 ? ?
H125 .273(2) -.173(2) .4537(12) .052(7) Uiso ? ? 1.00000 ? ?
H126 .1754(16) -.0299(14) .4300(9) .020(5) Uiso ? ? 1.00000 ? ?
H1321a .100(2) .3861(17) .4479(11) .041(6) Uiso ? ? 1.00000 ? ?
H1321b -.025(2) .4186(18) .4558(11) .043(6) Uiso ? ? 1.00000 ? ?
H1321c .017(2) .3246(18) .4159(12) .044(7) Uiso ? ? 1.00000 ? ?
H133 -.1087(18) .3863(16) .5527(10) .036(6) Uiso ? ? 1.00000 ? ?
H134 -.121(2) .2952(17) .6495(12) .046(7) Uiso ? ? 1.00000 ? ?
H135 -.009(2) .1518(19) .6695(12) .047(7) Uiso ? ? 1.00000 ? ?
H136 .1170(16) .1016(15) .5934(9) .026(5) 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 ? 0 152 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 136 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .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
N2 Ag P . . . 121.75(3) ?
N2 Ag O41 . . '3 666' 98.87(4) ?
N2 Ag O5 . . '3 666' 88.17(4) ?
P Ag O41 . . '3 666' 127.85(3) ?
P Ag O5 . . '3 666' 128.98(3) ?
O41 Ag O5 '3 666' . '3 666' 78.58(4) ?
C11 N1 N2 . . . 119.13(12) ?
C11 N1 C5 . . . 129.34(12) ?
N2 N1 C5 . . . 111.42(11) ?
N1 C11 C12 . . . 119.75(14) ?
N1 C11 C16 . . . 120.74(13) ?
C12 C11 C16 . . . 119.50(14) ?
C11 C12 C13 . . . 119.95(16) ?
C11 C12 H12 . . . 115.6(13) ?
C13 C12 H12 . . . 124.5(13) ?
C12 C13 C14 . . . 120.67(18) ?
C12 C13 H13 . . . 115.8(13) ?
C14 C13 H13 . . . 123.5(13) ?
C13 C14 C15 . . . 119.41(17) ?
C13 C14 H14 . . . 119.8(15) ?
C15 C14 H14 . . . 120.8(15) ?
C14 C15 C16 . . . 121.15(18) ?
C14 C15 H15 . . . 120.0(14) ?
C16 C15 H15 . . . 118.7(14) ?
C11 C16 C15 . . . 119.31(16) ?
C11 C16 H16 . . . 118.8(12) ?
C15 C16 H16 . . . 121.9(12) ?
Ag N2 N1 . . . 114.68(9) ?
Ag N2 C3 . . . 109.20(9) ?
N1 N2 C3 . . . 106.09(12) ?
N2 C3 C31 . . . 118.79(13) ?
N2 C3 C4 . . . 111.57(13) ?
C31 C3 C4 . . . 129.42(14) ?
C3 C31 H31a . . . 111.2(14) ?
C3 C31 H31b . . . 112.6(15) ?
C3 C31 H31c . . . 111.5(14) ?
H31a C31 H31b . . . 107(2) ?
H31a C31 H31c . . . 107(2) ?
H31b C31 H31c . . . 108(2) ?
C3 C4 C41 . . . 130.08(13) ?
C3 C4 C5 . . . 105.90(12) ?
C41 C4 C5 . . . 123.91(13) ?
C4 C41 O41 . . . 123.42(13) ?
C4 C41 C411 . . . 119.86(12) ?
O41 C41 C411 . . . 116.70(13) ?
C41 O41 Ag . . '3 666' 129.54(10) ?
C41 C411 C412 . . . 121.00(13) ?
C41 C411 C416 . . . 118.80(13) ?
C412 C411 C416 . . . 120.12(14) ?
C411 C412 C413 . . . 119.55(15) ?
C411 C412 H412 . . . 119.1(12) ?
C413 C412 H412 . . . 121.4(12) ?
C412 C413 C414 . . . 120.35(17) ?
C412 C413 H413 . . . 118.5(15) ?
C414 C413 H413 . . . 121.1(15) ?
C413 C414 C415 . . . 120.40(17) ?
C413 C414 H414 . . . 121.2(13) ?
C415 C414 H414 . . . 118.2(13) ?
C414 C415 C416 . . . 119.64(16) ?
C414 C415 H415 . . . 120.5(13) ?
C416 C415 H415 . . . 119.8(13) ?
C411 C416 C415 . . . 119.87(15) ?
C411 C416 H416 . . . 120.3(11) ?
C415 C416 H416 . . . 119.8(11) ?
N1 C5 C4 . . . 104.77(12) ?
N1 C5 O5 . . . 124.14(13) ?
C4 C5 O5 . . . 131.07(13) ?
C5 O5 Ag . . '3 666' 117.57(9) ?
Ag P C111 . . . 117.85(6) ?
Ag P C121 . . . 111.14(5) ?
Ag P C131 . . . 112.05(5) ?
C111 P C121 . . . 103.55(7) ?
C111 P C131 . . . 104.16(7) ?
C121 P C131 . . . 107.22(7) ?
P C111 C112 . . . 121.88(14) ?
P C111 C116 . . . 118.36(14) ?
C112 C111 C116 . . . 119.76(17) ?
C111 C112 C1121 . . . 122.90(18) ?
C111 C112 C113 . . . 118.21(19) ?
C1121 C112 C113 . . . 118.89(19) ?
C112 C1121 H1121a . . . 104.4(17) ?
C112 C1121 H1121b . . . 109.4(16) ?
C112 C1121 H1121c . . . 106.1(17) ?
H1121a C1121 H1121b . . . 110(2) ?
H1121a C1121 H1121c . . . 112(3) ?
H1121b C1121 H1121c . . . 115(2) ?
C112 C113 C114 . . . 120.3(2) ?
C112 C113 H113 . . . 121.7(12) ?
C114 C113 H113 . . . 115.7(12) ?
C113 C114 C115 . . . 122.6(2) ?
C113 C114 H114 . . . 118.8(19) ?
C115 C114 H114 . . . 118.6(19) ?
C114 C115 C116 . . . 118.1(2) ?
C114 C115 H115 . . . 125.9(14) ?
C116 C115 H115 . . . 115.9(14) ?
C111 C116 C115 . . . 121.0(2) ?
C111 C116 H116 . . . 137.9(14) ?
C115 C116 H116 . . . 100.9(14) ?
P C121 C122 . . . 121.07(11) ?
P C121 C126 . . . 119.29(12) ?
C122 C121 C126 . . . 119.21(14) ?
C121 C122 C1221 . . . 123.47(14) ?
C121 C122 C123 . . . 118.35(14) ?
C1221 C122 C123 . . . 118.19(14) ?
C122 C1221 H1221a . . . 113.7(18) ?
C122 C1221 H1221b . . . 112.5(15) ?
C122 C1221 H1221c . . . 107(2) ?
H1221a C1221 H1221b . . . 105(2) ?
H1221a C1221 H1221c . . . 117(3) ?
H1221b C1221 H1221c . . . 100(2) ?
C122 C123 C124 . . . 121.86(17) ?
C122 C123 H123 . . . 117.3(11) ?
C124 C123 H123 . . . 120.8(11) ?
C123 C124 C125 . . . 119.65(18) ?
C123 C124 H124 . . . 119.8(16) ?
C125 C124 H124 . . . 120.5(16) ?
C124 C125 C126 . . . 119.74(18) ?
C124 C125 H125 . . . 122.5(17) ?
C126 C125 H125 . . . 117.7(17) ?
C121 C126 C125 . . . 121.12(16) ?
C121 C126 H126 . . . 120.4(11) ?
C125 C126 H126 . . . 118.5(11) ?
P C131 C132 . . . 120.72(12) ?
P C131 C136 . . . 119.53(12) ?
C132 C131 C136 . . . 119.49(15) ?
C131 C132 C1321 . . . 122.94(15) ?
C131 C132 C133 . . . 118.23(16) ?
C1321 C132 C133 . . . 118.83(15) ?
C132 C1321 H1321a . . . 112.2(14) ?
C132 C1321 H1321b . . . 111.2(14) ?
C132 C1321 H1321c . . . 112.0(15) ?
H1321a C1321 H1321b . . . 111(2) ?
H1321a C1321 H1321c . . . 96(2) ?
H1321b C1321 H1321c . . . 113(2) ?
C132 C133 C134 . . . 121.63(17) ?
C132 C133 H133 . . . 116.8(13) ?
C134 C133 H133 . . . 121.5(13) ?
C133 C134 C135 . . . 119.9(2) ?
C133 C134 H134 . . . 118.8(15) ?
C135 C134 H134 . . . 121.1(15) ?
C134 C135 C136 . . . 119.65(19) ?
C134 C135 H135 . . . 121.6(15) ?
C136 C135 H135 . . . 118.7(15) ?
C131 C136 C135 . . . 121.03(16) ?
C131 C136 H136 . . . 120.4(12) ?
C135 C136 H136 . . . 118.6(12) ?
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 N2 . . 2.4504(12) ?
Ag P . . 2.3716(4) ?
Ag O41 . '3 666' 2.3250(12) ?
Ag O5 . '3 666' 2.3683(11) ?
N1 C11 . . 1.4165(19) ?
N1 N2 . . 1.4034(18) ?
N1 C5 . . 1.3898(18) ?
C11 C12 . . 1.391(2) ?
C11 C16 . . 1.399(2) ?
C12 C13 . . 1.387(2) ?
C12 H12 . . .87(2) ?
C13 C14 . . 1.384(3) ?
C13 H13 . . .98(2) ?
C14 C15 . . 1.373(3) ?
C14 H14 . . .88(2) ?
C15 C16 . . 1.392(2) ?
C15 H15 . . .94(2) ?
C16 H16 . . .98(2) ?
N2 C3 . . 1.326(2) ?
C3 C31 . . 1.494(2) ?
C3 C4 . . 1.422(2) ?
C31 H31a . . .98(2) ?
C31 H31b . . .97(2) ?
C31 H31c . . .96(2) ?
C4 C41 . . 1.432(2) ?
C4 C5 . . 1.435(2) ?
C41 O41 . . 1.2484(18) ?
C41 C411 . . 1.493(2) ?
C411 C412 . . 1.392(2) ?
C411 C416 . . 1.390(2) ?
C412 C413 . . 1.388(2) ?
C412 H412 . . .955(19) ?
C413 C414 . . 1.377(3) ?
C413 H413 . . .87(2) ?
C414 C415 . . 1.390(3) ?
C414 H414 . . .94(2) ?
C415 C416 . . 1.390(2) ?
C415 H415 . . .94(2) ?
C416 H416 . . 1.00(2) ?
C5 O5 . . 1.2537(18) ?
P C111 . . 1.8290(17) ?
P C121 . . 1.8371(15) ?
P C131 . . 1.8313(16) ?
C111 C112 . . 1.381(3) ?
C111 C116 . . 1.420(3) ?
C112 C1121 . . 1.490(3) ?
C112 C113 . . 1.423(3) ?
C1121 H1121a . . 1.00(3) ?
C1121 H1121b . . 1.11(3) ?
C1121 H1121c . . 1.09(3) ?
C113 C114 . . 1.355(4) ?
C113 H113 . . .869(19) ?
C114 C115 . . 1.377(3) ?
C114 H114 . . .95(3) ?
C115 C116 . . 1.380(3) ?
C115 H115 . . 1.14(3) ?
C116 H116 . . .87(2) ?
C121 C122 . . 1.408(2) ?
C121 C126 . . 1.402(2) ?
C122 C1221 . . 1.509(2) ?
C122 C123 . . 1.400(2) ?
C1221 H1221a . . .88(3) ?
C1221 H1221b . . .97(3) ?
C1221 H1221c . . .88(3) ?
C123 C124 . . 1.384(3) ?
C123 H123 . . .99(2) ?
C124 C125 . . 1.382(3) ?
C124 H124 . . .92(2) ?
C125 C126 . . 1.389(3) ?
C125 H125 . . .89(3) ?
C126 H126 . . .954(18) ?
C131 C132 . . 1.413(2) ?
C131 C136 . . 1.397(2) ?
C132 C1321 . . 1.508(3) ?
C132 C133 . . 1.398(3) ?
C1321 H1321a . . .95(2) ?
C1321 H1321b . . .93(2) ?
C1321 H1321c . . .96(2) ?
C133 C134 . . 1.385(3) ?
C133 H133 . . .97(2) ?
C134 C135 . . 1.384(3) ?
C134 H134 . . .91(3) ?
C135 C136 . . 1.389(3) ?
C135 H135 . . .94(2) ?
C136 H136 . . .95(2) ?
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 3.2933(12) . . ?
Ag N1 4.4145(12) . '3 666' ?
Ag C11 3.7484(15) . . ?
Ag C12 3.4727(17) . . ?
Ag C3 3.1461(14) . . ?
Ag C31 3.3880(17) . . ?
Ag C4 3.5727(14) . '3 666' ?
Ag C41 3.2649(14) . '3 666' ?
Ag C5 3.1510(14) . '3 666' ?
Ag C111 3.6086(17) . . ?
Ag C112 3.906(2) . . ?
Ag C1121 3.407(2) . . ?
Ag C121 3.4846(15) . . ?
Ag C122 3.7584(16) . . ?
Ag C1221 3.4012(19) . . ?
Ag C131 3.4983(15) . . ?
Ag C132 3.9490(15) . . ?
Ag C1321 3.7646(18) . . ?
Ag H12 2.86(2) . . ?
Ag H31a 3.66(2) . . ?
Ag H31b 2.92(2) . . ?
Ag H1121a 2.88(3) . . ?
Ag H1121b 3.11(3) . . ?
Ag H1221a 3.15(3) . . ?
Ag H1221c 3.17(3) . . ?
Ag H124 3.42(3) . '3 656' ?
Ag H1321a 3.00(2) . . ?
N1 C12 2.428(2) . . ?
N1 C16 2.448(2) . . ?
N1 C3 2.181(2) . . ?
N1 C4 2.2375(19) . . ?
N1 C4 3.4533(19) . '3 666' ?
N1 O41 3.5472(17) . '3 666' ?
N1 O5 2.3365(16) . . ?
N1 O5 3.7902(16) . '3 666' ?
N1 H12 2.51(2) . . ?
N1 H16 2.62(2) . . ?
N1 H133 3.10(2) . '3 566' ?
C11 C13 2.405(2) . . ?
C11 C14 2.788(2) . . ?
C11 C15 2.409(2) . . ?
C11 N2 2.431(2) . . ?
C11 C5 2.537(2) . . ?
C11 O5 2.9957(18) . . ?
C11 H12 1.93(2) . . ?
C11 H16 2.06(2) . . ?
C12 C14 2.408(3) . . ?
C12 C15 2.766(3) . . ?
C12 C16 2.410(3) . . ?
C12 N2 2.791(2) . . ?
C12 O41 3.257(2) . '3 666' ?
C12 H13 2.01(2) . . ?
C13 C15 2.380(3) . . ?
C13 C16 2.773(3) . . ?
C13 H12 2.01(2) . . ?
C13 H14 1.97(2) . . ?
C14 C16 2.408(3) . . ?
C14 H13 2.09(2) . . ?
C14 H15 2.01(2) . . ?
C15 H14 1.97(2) . . ?
C15 H16 2.08(2) . . ?
C16 O5 2.875(2) . . ?
C16 H15 2.02(2) . . ?
N2 C31 2.428(2) . . ?
N2 C4 2.2729(19) . . ?
N2 O41 3.6286(17) . '3 666' ?
N2 C5 2.3077(19) . . ?
N2 O5 3.3529(17) . '3 666' ?
N2 O5 3.5041(17) . . ?
N2 P 4.2124(13) . . ?
N2 H12 2.40(2) . . ?
N2 H31a 3.10(2) . . ?
N2 H31b 2.52(2) . . ?
N2 H31c 3.04(2) . . ?
N2 H1321a 2.70(2) . . ?
N2 H133 2.85(2) . '3 566' ?
C3 C41 2.588(2) . . ?
C3 C5 2.280(2) . . ?
C3 O5 3.2932(18) . '3 666' ?
C3 H31a 2.06(2) . . ?
C3 H31b 2.07(2) . . ?
C3 H31c 2.05(2) . . ?
C31 C4 2.637(2) . . ?
C4 O41 2.3623(18) . . ?
C4 C411 2.532(2) . . ?
C4 O5 2.4481(18) . . ?
C41 C412 2.512(2) . . ?
C41 C416 2.482(2) . . ?
C41 C5 2.530(2) . . ?
C41 O5 3.0671(18) . . ?
C41 H412 2.663(19) . . ?
C41 H416 2.65(2) . . ?
O41 C411 2.3372(18) . . ?
O41 C416 2.893(2) . . ?
O41 C5 2.9446(18) . . ?
O41 O5 2.9721(16) . . ?
O41 P 4.2186(12) . '3 666' ?
O41 C1121 3.231(3) . '3 666' ?
O41 H416 2.72(2) . . ?
O41 H1121a 2.58(3) . '3 666' ?
O41 H124 2.78(2) . '1 565' ?
C411 C413 2.402(2) . . ?
C411 C414 2.770(2) . . ?
C411 C415 2.406(2) . . ?
C411 H412 2.035(18) . . ?
C411 H416 2.08(2) . . ?
C412 C414 2.398(2) . . ?
C412 C415 2.782(2) . . ?
C412 C416 2.411(2) . . ?
C412 H31c 2.64(2) . . ?
C412 H413 1.96(2) . . ?
C413 C415 2.401(3) . . ?
C413 C416 2.774(2) . . ?
C413 H412 2.05(2) . . ?
C413 H414 2.03(2) . . ?
C414 C416 2.403(3) . . ?
C414 H413 1.97(2) . . ?
C414 H415 2.03(2) . . ?
C415 H414 2.02(2) . . ?
C415 H416 2.08(2) . . ?
C416 H415 2.03(2) . . ?
C5 H16 2.70(2) . . ?
O5 P 4.2777(12) . '3 666' ?
O5 C1221 3.196(2) . '3 666' ?
O5 H16 2.18(2) . . ?
O5 H1221c 2.49(3) . '3 666' ?
O5 H124 2.64(3) . '1 565' ?
P C112 2.814(2) . . ?
P C1121 3.172(2) . . ?
P C116 2.798(2) . . ?
P C122 2.8328(16) . . ?
P C1221 3.212(2) . . ?
P C126 2.8036(17) . . ?
P C132 2.8276(16) . . ?
P C1321 3.1867(19) . . ?
P C136 2.7977(19) . . ?
P H31b 3.48(2) . . ?
P H1121a 3.21(3) . . ?
P H1121b 2.84(3) . . ?
P H116 3.11(2) . . ?
P H1221a 2.89(3) . . ?
P H1221c 3.54(3) . . ?
P H126 2.896(18) . . ?
P H1321a 3.00(2) . . ?
P H1321c 3.05(2) . . ?
P H136 2.89(2) . . ?
C111 C1121 2.523(3) . . ?
C111 C113 2.406(3) . . ?
C111 C114 2.760(3) . . ?
C111 C115 2.437(3) . . ?
C111 C121 2.880(2) . . ?
C111 C131 2.887(2) . . ?
C111 H116 2.14(2) . . ?
C111 H126 2.500(18) . . ?
C112 C114 2.410(3) . . ?
C112 C115 2.816(3) . . ?
C112 C116 2.423(3) . . ?
C112 H1121a 1.99(3) . . ?
C112 H1121b 2.13(3) . . ?
C112 H1121c 2.07(3) . . ?
C112 H113 2.020(19) . . ?
C1121 C113 2.509(3) . . ?
C1121 H113 2.680(18) . . ?
C113 C115 2.397(3) . . ?
C113 C116 2.759(3) . . ?
C113 H1121c 2.50(3) . . ?
C113 H114 2.00(3) . . ?
C114 C116 2.365(3) . . ?
C114 H113 1.901(18) . . ?
C114 H115 2.24(3) . . ?
C115 H114 2.01(3) . . ?
C115 H116 1.76(2) . . ?
C116 H115 2.14(3) . . ?
C121 C1221 2.569(2) . . ?
C121 C123 2.410(2) . . ?
C121 C124 2.799(2) . . ?
C121 C125 2.431(2) . . ?
C121 C131 2.953(2) . . ?
C121 H126 2.057(18) . . ?
C121 H136 2.62(2) . . ?
C122 C124 2.433(2) . . ?
C122 C125 2.807(2) . . ?
C122 C126 2.423(2) . . ?
C122 H1221a 2.03(3) . . ?
C122 H1221b 2.08(3) . . ?
C122 H1221c 1.96(3) . . ?
C122 H123 2.05(2) . . ?
C1221 C123 2.496(3) . . ?
C1221 H123 2.61(2) . . ?
C123 C125 2.392(3) . . ?
C123 C126 2.757(3) . . ?
C123 H1221b 2.63(3) . . ?
C123 H124 2.01(2) . . ?
C124 C126 2.397(3) . . ?
C124 H123 2.08(2) . . ?
C124 H125 2.01(3) . . ?
C125 H124 2.01(3) . . ?
C125 H126 2.026(18) . . ?
C126 H125 1.97(3) . . ?
C131 C1321 2.567(2) . . ?
C131 C133 2.413(2) . . ?
C131 C134 2.794(3) . . ?
C131 C135 2.425(3) . . ?
C131 H136 2.05(2) . . ?
C132 C134 2.430(3) . . ?
C132 C135 2.809(3) . . ?
C132 C136 2.428(2) . . ?
C132 H1321a 2.06(2) . . ?
C132 H1321b 2.04(2) . . ?
C132 H1321c 2.07(2) . . ?
C132 H133 2.03(2) . . ?
C1321 C133 2.503(3) . . ?
C1321 H133 2.61(2) . . ?
C133 C135 2.397(3) . . ?
C133 C136 2.763(3) . . ?
C133 H1321b 2.54(2) . . ?
C133 H134 1.99(3) . . ?
C134 C136 2.397(3) . . ?
C134 H133 2.07(2) . . ?
C134 H135 2.04(2) . . ?
C135 H134 2.01(2) . . ?
C135 H136 2.02(2) . . ?
C136 H135 2.01(2) . . ?
H12 H13 2.31(3) . . ?
H13 H14 2.36(3) . . ?
H14 H15 2.29(3) . . ?
H14 H115 2.18(4) . 2 ?
H15 H16 2.36(3) . . ?
H31a H31b 1.57(3) . . ?
H31a H31c 1.56(3) . . ?
H31b H31c 1.56(3) . . ?
H412 H413 2.30(3) . . ?
H413 H414 2.32(3) . . ?
H414 H415 2.31(3) . . ?
H415 H416 2.35(3) . . ?
H1121a H1121b 1.72(4) . . ?
H1121a H1121c 1.73(5) . . ?
H1121b H1121c 1.84(5) . . ?
H1121c H113 2.35(4) . . ?
H113 H114 2.20(4) . . ?
H115 H116 2.05(4) . . ?
H1221a H1221b 1.47(4) . . ?
H1221a H1221c 1.50(4) . . ?
H1221b H1221c 1.42(4) . . ?
H123 H124 2.35(3) . . ?
H124 H125 2.33(4) . . ?
H125 H126 2.26(3) . . ?
H1321a H1321b 1.55(3) . . ?
H1321a H1321c 1.42(3) . . ?
H1321b H1321c 1.58(3) . . ?
H1321b H133 2.29(3) . . ?
H133 H134 2.33(3) . . ?
H134 H135 2.35(3) . . ?
H135 H136 2.29(3) . . ?
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
? ? ? ? ? ? ? ? ? ?
