#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317630.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_4317630
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            'C53 H44 Ag N2 O2.5 P2'
_chemical_formula_weight         918.75
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.02(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   16.193(8)
_cell_length_b                   13.859(7)
_cell_length_c                   39.306(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      12.9
_cell_volume                     8686(6)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
  CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .119
_diffrn_reflns_av_sigmaI/netI    .139
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            13300
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         12
_exptl_absorpt_coefficient_mu    .584
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  XTAL absorb
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .12
_refine_diff_density_max         .59
_refine_diff_density_min         -.48
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     547
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .155
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .104
_refine_ls_wR_factor_ref         .062
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         10.46
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              -46
_reflns_number_gt                2895
_reflns_number_observed          2896
_reflns_number_total             7357
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            ic0109391_2.cif
_cod_data_source_block           '[Ag(Q1)(Ph3P)2].1/2H2O'
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_formula_sum        'C53 H44 Ag1 N2 O2.5 P2'
_cod_database_code               4317630
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+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 .60919(5) .72397(6) .40173(2) .0409(4) Uani ? ? 1.00000 ? ?
P1 .70261(15) .80102(19) .36612(7) .0376(15) Uani ? ? 1.00000 ? ?
C111 .7960(6) .8592(8) .3910(3) .042(6) Uani ? ? 1.00000 ? ?
C112 .8522(6) .7981(7) .4118(3) .051(7) Uani ? ? 1.00000 ? ?
C113 .9258(7) .8320(9) .4297(3) .055(7) Uani ? ? 1.00000 ? ?
C114 .9458(6) .9282(10) .4272(3) .060(8) Uani ? ? 1.00000 ? ?
C115 .8899(7) .9879(8) .4077(3) .056(7) Uani ? ? 1.00000 ? ?
C116 .8137(6) .9553(8) .3894(3) .050(7) Uani ? ? 1.00000 ? ?
C121 .6510(6) .8949(8) .3378(3) .043(6) Uani ? ? 1.00000 ? ?
C122 .6907(7) .9528(9) .3173(3) .051(7) Uani ? ? 1.00000 ? ?
C123 .6478(9) 1.0249(9) .2971(3) .070(9) Uani ? ? 1.00000 ? ?
C124 .5614(9) 1.0365(10) .2958(4) .078(9) Uani ? ? 1.00000 ? ?
C125 .5233(8) .9781(12) .3165(4) .080(10) Uani ? ? 1.00000 ? ?
C126 .5655(8) .9100(10) .3372(3) .067(8) Uani ? ? 1.00000 ? ?
C131 .7481(6) .7224(9) .3373(3) .042(6) Uani ? ? 1.00000 ? ?
C132 .8204(6) .7447(9) .3243(3) .054(7) Uani ? ? 1.00000 ? ?
C133 .8493(8) .6812(13) .3010(3) .072(9) Uani ? ? 1.00000 ? ?
C134 .8091(9) .5980(12) .2931(3) .074(10) Uani ? ? 1.00000 ? ?
C135 .7354(9) .5737(10) .3049(4) .075(9) Uani ? ? 1.00000 ? ?
C136 .7064(7) .6386(10) .3270(3) .061(8) Uani ? ? 1.00000 ? ?
P2 .56172(15) .8129(2) .44910(7) .0373(15) Uani ? ? 1.00000 ? ?
C211 .4836(5) .7631(8) .4717(3) .035(5) Uani ? ? 1.00000 ? ?
C212 .4735(7) .6622(9) .4720(3) .052(7) Uani ? ? 1.00000 ? ?
C213 .4144(8) .6224(10) .4893(4) .070(9) Uani ? ? 1.00000 ? ?
C214 .3657(7) .6770(14) .5061(3) .070(10) Uani ? ? 1.00000 ? ?
C215 .3733(7) .7770(12) .5049(3) .064(8) Uani ? ? 1.00000 ? ?
C216 .4306(7) .8180(9) .4876(3) .054(7) Uani ? ? 1.00000 ? ?
C221 .6446(6) .8587(7) .4828(3) .040(6) Uani ? ? 1.00000 ? ?
C222 .6317(6) .8934(9) .5138(3) .054(7) Uani ? ? 1.00000 ? ?
C223 .6995(8) .9278(9) .5378(3) .058(8) Uani ? ? 1.00000 ? ?
C224 .7792(7) .9272(8) .5301(3) .057(8) Uani ? ? 1.00000 ? ?
C225 .7921(6) .8925(9) .4989(3) .054(7) Uani ? ? 1.00000 ? ?
C226 .7247(7) .8576(9) .4754(3) .054(7) Uani ? ? 1.00000 ? ?
C231 .5102(6) .9187(8) .4284(3) .038(6) Uani ? ? 1.00000 ? ?
C232 .5447(7) 1.0121(9) .4330(3) .061(8) Uani ? ? 1.00000 ? ?
C233 .5072(10) 1.0864(11) .4148(4) .087(11) Uani ? ? 1.00000 ? ?
C234 .4345(12) 1.0725(14) .3900(4) .097(13) Uani ? ? 1.00000 ? ?
C235 .3994(8) .9826(13) .3860(3) .078(10) Uani ? ? 1.00000 ? ?
C236 .4360(7) .9058(10) .4047(3) .063(8) Uani ? ? 1.00000 ? ?
N1 .5661(5) .4356(7) .3520(2) .051(6) Uani ? ? 1.00000 ? ?
C11 .6163(7) .3591(9) .3681(3) .057(8) Uani ? ? 1.00000 ? ?
C12 .6027(7) .2652(9) .3574(3) .064(8) Uani ? ? 1.00000 ? ?
C13 .6517(8) .1912(9) .3736(4) .071(9) Uani ? ? 1.00000 ? ?
C14 .7154(8) .2109(11) .4001(4) .073(10) Uani ? ? 1.00000 ? ?
C15 .7303(7) .3033(11) .4111(4) .070(9) Uani ? ? 1.00000 ? ?
C16 .6806(7) .3796(9) .3939(3) .065(8) Uani ? ? 1.00000 ? ?
N2 .5131(5) .4154(8) .3201(2) .056(6) Uani ? ? 1.00000 ? ?
C3 .4677(7) .4949(9) .3128(3) .054(7) Uani ? ? 1.00000 ? ?
C31 .4055(7) .4954(10) .2800(3) .073(8) Uani ? ? 1.00000 ? ?
C4 .4873(6) .5671(8) .3389(3) .045(7) Uani ? ? 1.00000 ? ?
C41 .4514(6) .6573(9) .3427(3) .047(7) Uani ? ? 1.00000 ? ?
O41 .4622(4) .6991(6) .3711(2) .061(5) Uani ? ? 1.00000 ? ?
C42 .3943(6) .7069(8) .3139(3) .050(7) Uani ? ? 1.00000 ? ?
C43 .3165(7) .7390(10) .3186(3) .066(8) Uani ? ? 1.00000 ? ?
C44 .2691(7) .7934(10) .2927(4) .076(9) Uani ? ? 1.00000 ? ?
C45 .2938(8) .8131(11) .2633(4) .076(9) Uani ? ? 1.00000 ? ?
C46 .3709(9) .7844(11) .2583(3) .079(9) Uani ? ? 1.00000 ? ?
C47 .4224(7) .7323(10) .2837(3) .060(7) Uani ? ? 1.00000 ? ?
C5 .5506(6) .5252(8) .3642(3) .045(7) Uani ? ? 1.00000 ? ?
O5 .5913(4) .5573(5) .39241(19) .053(5) Uani ? ? 1.00000 ? ?
O0 .50000 .2829(12) .25000 .152(15) Uani ? ? 1.00000 ? ?
H112 .83870 .72973 .41286 .06200 Uiso ? ? 1.00000 ? ?
H113 .96529 .79070 .44433 .06900 Uiso ? ? 1.00000 ? ?
H114 .99991 .95195 .43888 .07200 Uiso ? ? 1.00000 ? ?
H115 .90349 1.05679 .40697 .06800 Uiso ? ? 1.00000 ? ?
H116 .77269 .99780 .37603 .06400 Uiso ? ? 1.00000 ? ?
H122 .75181 .94477 .31756 .06900 Uiso ? ? 1.00000 ? ?
H123 .67945 1.06834 .28415 .09100 Uiso ? ? 1.00000 ? ?
H124 .53039 1.08556 .28140 .09400 Uiso ? ? 1.00000 ? ?
H125 .46171 .98778 .31579 .09900 Uiso ? ? 1.00000 ? ?
H126 .53389 .86790 .35144 .08500 Uiso ? ? 1.00000 ? ?
H132 .85167 .80545 .33140 .06800 Uiso ? ? 1.00000 ? ?
H133 .89952 .69537 .29153 .09100 Uiso ? ? 1.00000 ? ?
H134 .83281 .55611 .27747 .09300 Uiso ? ? 1.00000 ? ?
H135 .70618 .51340 .29789 .09500 Uiso ? ? 1.00000 ? ?
H136 .65129 .62551 .33429 .08400 Uiso ? ? 1.00000 ? ?
H212 .50843 .62131 .45986 .07200 Uiso ? ? 1.00000 ? ?
H213 .40996 .55293 .49160 .08200 Uiso ? ? 1.00000 ? ?
H214 .32342 .64793 .51751 .08100 Uiso ? ? 1.00000 ? ?
H215 .33918 .81809 .51759 .08100 Uiso ? ? 1.00000 ? ?
H216 .43327 .88935 .48543 .07000 Uiso ? ? 1.00000 ? ?
H222 .57482 .89571 .51901 .06400 Uiso ? ? 1.00000 ? ?
H223 .69068 .95150 .56025 .07600 Uiso ? ? 1.00000 ? ?
H224 .82891 .95133 .54701 .06800 Uiso ? ? 1.00000 ? ?
H225 .84931 .89179 .49373 .07000 Uiso ? ? 1.00000 ? ?
H226 .73546 .82870 .45359 .06600 Uiso ? ? 1.00000 ? ?
H232 .59455 1.02332 .44996 .07500 Uiso ? ? 1.00000 ? ?
H233 .53157 1.15221 .41753 .11700 Uiso ? ? 1.00000 ? ?
H234 .40721 1.12446 .37573 .11600 Uiso ? ? 1.00000 ? ?
H235 .34606 .97308 .37094 .09900 Uiso ? ? 1.00000 ? ?
H236 .40948 .83952 .40158 .07900 Uiso ? ? 1.00000 ? ?
H12 .55694 .25016 .33856 .07300 Uiso ? ? 1.00000 ? ?
H13 .63977 .12143 .36533 .09700 Uiso ? ? 1.00000 ? ?
H14 .75021 .15766 .41165 .10500 Uiso ? ? 1.00000 ? ?
H15 .77529 .31486 .43006 .08300 Uiso ? ? 1.00000 ? ?
H16 .69475 .44689 .40143 .08200 Uiso ? ? 1.00000 ? ?
H31a .38854 .43121 .27145 .10600 Uiso ? ? 1.00000 ? ?
H31b .42472 .52854 .26122 .10600 Uiso ? ? 1.00000 ? ?
H31c .35573 .52994 .28628 .10600 Uiso ? ? 1.00000 ? ?
H43 .29495 .72315 .33972 .08200 Uiso ? ? 1.00000 ? ?
H44 .21542 .81829 .29690 .09900 Uiso ? ? 1.00000 ? ?
H45 .25818 .84894 .24456 .08700 Uiso ? ? 1.00000 ? ?
H46 .39231 .80300 .23782 .10700 Uiso ? ? 1.00000 ? ?
H47 .47162 .71658 .27351 .07400 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 ? 0 424 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 352 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 8 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 20 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 16 .090027 .094971 '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
10 0 0
-10 0 0
0 0 26
0 0 -26
6 4 -16
-6 -4 16
8 4 -16
-8 -4 16
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
P1 Ag P2 . . . 120.86(10) ?
P1 Ag O41 . . . 114.3(2) ?
P1 Ag O5 . . . 114.0(2) ?
P2 Ag O41 . . . 92.1(2) ?
P2 Ag O5 . . . 124.3(2) ?
O41 Ag O5 . . . 73.0(2) ?
Ag P1 C111 . . . 114.6(4) ?
Ag P1 C121 . . . 113.2(4) ?
Ag P1 C131 . . . 116.6(4) ?
C111 P1 C121 . . . 105.0(5) ?
C111 P1 C131 . . . 102.0(5) ?
C121 P1 C131 . . . 103.9(5) ?
P1 C111 C112 . . . 115.9(8) ?
P1 C111 C116 . . . 124.3(8) ?
C112 C111 C116 . . . 119.7(9) ?
C111 C112 C113 . . . 121.2(10) ?
C111 C112 H112 . . . 119.0(9) ?
C113 C112 H112 . . . 119.8(10) ?
C112 C113 C114 . . . 119.5(10) ?
C112 C113 H113 . . . 122.2(12) ?
C114 C113 H113 . . . 118.3(10) ?
C113 C114 C115 . . . 119.2(10) ?
C113 C114 H114 . . . 119.7(11) ?
C115 C114 H114 . . . 121.1(13) ?
C114 C115 C116 . . . 122.5(11) ?
C114 C115 H115 . . . 118.6(11) ?
C116 C115 H115 . . . 118.9(11) ?
C111 C116 C115 . . . 117.9(10) ?
C111 C116 H116 . . . 119.1(10) ?
C115 C116 H116 . . . 123.0(11) ?
P1 C121 C122 . . . 124.4(8) ?
P1 C121 C126 . . . 117.7(9) ?
C122 C121 C126 . . . 117.9(10) ?
C121 C122 C123 . . . 121.1(11) ?
C121 C122 H122 . . . 119.6(10) ?
C123 C122 H122 . . . 119.2(12) ?
C122 C123 C124 . . . 120.3(12) ?
C122 C123 H123 . . . 118.7(13) ?
C124 C123 H123 . . . 121.0(12) ?
C123 C124 C125 . . . 117.4(12) ?
C123 C124 H124 . . . 121.1(14) ?
C125 C124 H124 . . . 121.5(15) ?
C124 C125 C126 . . . 122.6(13) ?
C124 C125 H125 . . . 117.0(14) ?
C126 C125 H125 . . . 120.3(15) ?
C121 C126 C125 . . . 120.6(12) ?
C121 C126 H126 . . . 120.2(12) ?
C125 C126 H126 . . . 119.2(12) ?
P1 C131 C132 . . . 123.7(9) ?
P1 C131 C136 . . . 117.3(8) ?
C132 C131 C136 . . . 119.0(11) ?
C131 C132 C133 . . . 119.8(11) ?
C131 C132 H132 . . . 120.1(11) ?
C133 C132 H132 . . . 120.0(11) ?
C132 C133 C134 . . . 119.3(13) ?
C132 C133 H133 . . . 121.3(15) ?
C134 C133 H133 . . . 119.4(16) ?
C133 C134 C135 . . . 122.7(14) ?
C133 C134 H134 . . . 115.8(15) ?
C135 C134 H134 . . . 121.4(15) ?
C134 C135 C136 . . . 117.0(13) ?
C134 C135 H135 . . . 120.9(14) ?
C136 C135 H135 . . . 122.1(14) ?
C131 C136 C135 . . . 122.0(11) ?
C131 C136 H136 . . . 119.3(12) ?
C135 C136 H136 . . . 118.5(12) ?
Ag P2 C211 . . . 121.1(4) ?
Ag P2 C221 . . . 115.8(4) ?
Ag P2 C231 . . . 104.2(3) ?
C211 P2 C221 . . . 105.5(5) ?
C211 P2 C231 . . . 102.9(5) ?
C221 P2 C231 . . . 105.5(5) ?
P2 C211 C212 . . . 118.5(8) ?
P2 C211 C216 . . . 123.9(9) ?
C212 C211 C216 . . . 117.5(10) ?
C211 C212 C213 . . . 119.5(11) ?
C211 C212 H212 . . . 119.3(11) ?
C213 C212 H212 . . . 121.1(12) ?
C212 C213 C214 . . . 122.1(13) ?
C212 C213 H213 . . . 120.6(13) ?
C214 C213 H213 . . . 117.0(15) ?
C213 C214 C215 . . . 118.8(13) ?
C213 C214 H214 . . . 121.0(18) ?
C215 C214 H214 . . . 120.1(15) ?
C214 C215 C216 . . . 120.1(13) ?
C214 C215 H215 . . . 119.9(13) ?
C216 C215 H215 . . . 119.9(16) ?
C211 C216 C215 . . . 121.9(12) ?
C211 C216 H216 . . . 118.0(12) ?
C215 C216 H216 . . . 120.1(13) ?
P2 C221 C222 . . . 124.4(8) ?
P2 C221 C226 . . . 116.3(8) ?
C222 C221 C226 . . . 119.3(9) ?
C221 C222 C223 . . . 120.0(10) ?
C221 C222 H222 . . . 119.7(10) ?
C223 C222 H222 . . . 120.2(12) ?
C222 C223 C224 . . . 120.3(11) ?
C222 C223 H223 . . . 120.3(12) ?
C224 C223 H223 . . . 119.4(11) ?
C223 C224 C225 . . . 119.6(10) ?
C223 C224 H224 . . . 121.7(12) ?
C225 C224 H224 . . . 118.6(12) ?
C224 C225 C226 . . . 119.7(10) ?
C224 C225 H225 . . . 119.1(10) ?
C226 C225 H225 . . . 121.2(12) ?
C221 C226 C225 . . . 121.0(11) ?
C221 C226 H226 . . . 120.1(10) ?
C225 C226 H226 . . . 118.8(11) ?
P2 C231 C232 . . . 123.0(7) ?
P2 C231 C236 . . . 118.1(9) ?
C232 C231 C236 . . . 118.7(10) ?
C231 C232 C233 . . . 120.4(11) ?
C231 C232 H232 . . . 120.1(11) ?
C233 C232 H232 . . . 119.4(12) ?
C232 C233 C234 . . . 120.8(14) ?
C232 C233 H233 . . . 121.0(14) ?
C234 C233 H233 . . . 118.1(15) ?
C233 C234 C235 . . . 119.1(15) ?
C233 C234 H234 . . . 122.7(18) ?
C235 C234 H234 . . . 118.2(16) ?
C234 C235 C236 . . . 121.0(12) ?
C234 C235 H235 . . . 120.2(16) ?
C236 C235 H235 . . . 118.7(16) ?
C231 C236 C235 . . . 120.0(12) ?
C231 C236 H236 . . . 119.7(11) ?
C235 C236 H236 . . . 120.3(11) ?
C11 N1 N2 . . . 117.3(9) ?
C11 N1 C5 . . . 130.4(9) ?
N2 N1 C5 . . . 111.6(8) ?
N1 C11 C12 . . . 121.6(10) ?
N1 C11 C16 . . . 119.0(11) ?
C12 C11 C16 . . . 119.4(11) ?
C11 C12 C13 . . . 120.9(11) ?
C11 C12 H12 . . . 119.6(11) ?
C13 C12 H12 . . . 119.5(12) ?
C12 C13 C14 . . . 120.1(12) ?
C12 C13 H13 . . . 119.4(12) ?
C14 C13 H13 . . . 120.5(13) ?
C13 C14 C15 . . . 120.2(13) ?
C13 C14 H14 . . . 119.9(14) ?
C15 C14 H14 . . . 119.9(12) ?
C14 C15 C16 . . . 119.5(11) ?
C14 C15 H15 . . . 118.2(13) ?
C16 C15 H15 . . . 122.2(14) ?
C11 C16 C15 . . . 119.8(12) ?
C11 C16 H16 . . . 121.9(12) ?
C15 C16 H16 . . . 118.3(11) ?
N1 N2 C3 . . . 104.9(9) ?
N2 C3 C31 . . . 117.2(11) ?
N2 C3 C4 . . . 112.2(9) ?
C31 C3 C4 . . . 130.5(11) ?
C3 C31 H31a . . . 113.6(12) ?
C3 C31 H31b . . . 113.7(10) ?
C3 C31 H31c . . . 103.8(11) ?
H31a C31 H31b . . . 106.3(13) ?
H31a C31 H31c . . . 109.3(11) ?
H31b C31 H31c . . . 110.0(12) ?
C3 C4 C41 . . . 131.1(9) ?
C3 C4 C5 . . . 105.0(10) ?
C41 C4 C5 . . . 123.7(10) ?
C4 C41 O41 . . . 121.0(10) ?
C4 C41 C42 . . . 123.0(10) ?
O41 C41 C42 . . . 115.8(10) ?
Ag O41 C41 . . . 118.0(6) ?
C41 C42 C43 . . . 120.5(11) ?
C41 C42 C47 . . . 120.6(9) ?
C43 C42 C47 . . . 118.4(10) ?
C42 C43 C44 . . . 118.8(12) ?
C42 C43 H43 . . . 120.6(11) ?
C44 C43 H43 . . . 120.6(12) ?
C43 C44 C45 . . . 122.9(12) ?
C43 C44 H44 . . . 117.7(15) ?
C45 C44 H44 . . . 119.4(14) ?
C44 C45 C46 . . . 119.6(13) ?
C44 C45 H45 . . . 122.2(14) ?
C46 C45 H45 . . . 118.2(14) ?
C45 C46 C47 . . . 120.2(13) ?
C45 C46 H46 . . . 121.1(14) ?
C47 C46 H46 . . . 118.6(14) ?
C42 C47 C46 . . . 120.0(11) ?
C42 C47 H47 . . . 135.0(12) ?
C46 C47 H47 . . . 104.7(12) ?
N1 C5 C4 . . . 106.3(9) ?
N1 C5 O5 . . . 121.7(9) ?
C4 C5 O5 . . . 132.0(10) ?
Ag O5 C5 . . . 120.9(7) ?
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 P1 . . 2.475(3) ?
Ag P2 . . 2.465(3) ?
Ag O41 . . 2.498(6) ?
Ag O5 . . 2.349(7) ?
P1 C111 . . 1.837(10) ?
P1 C121 . . 1.819(11) ?
P1 C131 . . 1.819(12) ?
C111 C112 . . 1.398(14) ?
C111 C116 . . 1.367(15) ?
C112 C113 . . 1.358(14) ?
C112 H112 . . .975(10) ?
C113 C114 . . 1.380(18) ?
C113 H113 . . .968(11) ?
C114 C115 . . 1.360(16) ?
C114 H114 . . .973(10) ?
C115 C116 . . 1.392(15) ?
C115 H115 . . .981(11) ?
C116 H116 . . .971(10) ?
C121 C122 . . 1.375(16) ?
C121 C126 . . 1.397(16) ?
C122 C123 . . 1.384(16) ?
C122 H122 . . .994(11) ?
C123 C124 . . 1.40(2) ?
C123 H123 . . .989(14) ?
C124 C125 . . 1.37(2) ?
C124 H124 . . .967(14) ?
C125 C126 . . 1.35(2) ?
C125 H125 . . 1.002(13) ?
C126 H126 . . 1.007(14) ?
C131 C132 . . 1.390(15) ?
C131 C136 . . 1.369(17) ?
C132 C133 . . 1.41(2) ?
C132 H132 . . .998(11) ?
C133 C134 . . 1.33(2) ?
C133 H133 . . .972(14) ?
C134 C135 . . 1.40(2) ?
C134 H134 . . .970(16) ?
C135 C136 . . 1.39(2) ?
C135 H135 . . .976(13) ?
C136 H136 . . .999(12) ?
P2 C211 . . 1.804(10) ?
P2 C221 . . 1.828(10) ?
P2 C231 . . 1.809(10) ?
C211 C212 . . 1.409(16) ?
C211 C216 . . 1.377(16) ?
C212 C213 . . 1.382(19) ?
C212 H212 . . .982(12) ?
C213 C214 . . 1.34(2) ?
C213 H213 . . .971(14) ?
C214 C215 . . 1.39(3) ?
C214 H214 . . .970(15) ?
C215 C216 . . 1.367(18) ?
C215 H215 . . .986(14) ?
C216 H216 . . .994(12) ?
C221 C222 . . 1.360(16) ?
C221 C226 . . 1.377(15) ?
C222 C223 . . 1.401(15) ?
C222 H222 . . .979(11) ?
C223 C224 . . 1.377(18) ?
C223 H223 . . .974(13) ?
C224 C225 . . 1.367(19) ?
C224 H224 . . 1.006(11) ?
C225 C226 . . 1.388(15) ?
C225 H225 . . .983(11) ?
C226 H226 . . .989(12) ?
C231 C232 . . 1.408(16) ?
C231 C236 . . 1.397(14) ?
C232 C233 . . 1.338(19) ?
C232 H232 . . .966(11) ?
C233 C234 . . 1.41(2) ?
C233 H233 . . .992(15) ?
C234 C235 . . 1.37(3) ?
C234 H234 . . .970(18) ?
C235 C236 . . 1.37(2) ?
C235 H235 . . .967(12) ?
C236 H236 . . 1.012(13) ?
N1 C11 . . 1.416(15) ?
N1 N2 . . 1.418(12) ?
N1 C5 . . 1.370(15) ?
C11 C12 . . 1.373(18) ?
C11 C16 . . 1.353(16) ?
C12 C13 . . 1.382(17) ?
C12 H12 . . .975(11) ?
C13 C14 . . 1.358(18) ?
C13 H13 . . 1.027(13) ?
C14 C15 . . 1.36(2) ?
C14 H14 . . .990(14) ?
C15 C16 . . 1.425(18) ?
C15 H15 . . .961(12) ?
C16 H16 . . .993(13) ?
N2 C3 . . 1.328(15) ?
C3 C31 . . 1.491(16) ?
C3 C4 . . 1.431(16) ?
C31 H31a . . .973(13) ?
C31 H31b . . .965(13) ?
C31 H31c . . 1.004(12) ?
C4 C41 . . 1.397(16) ?
C4 C5 . . 1.422(14) ?
C41 O41 . . 1.243(14) ?
C41 C42 . . 1.497(15) ?
C42 C43 . . 1.377(16) ?
C42 C47 . . 1.391(17) ?
C43 C44 . . 1.386(18) ?
C43 H43 . . .980(13) ?
C44 C45 . . 1.32(2) ?
C44 H44 . . .975(13) ?
C45 C46 . . 1.36(2) ?
C45 H45 . . .987(13) ?
C46 C47 . . 1.388(18) ?
C46 H46 . . .966(14) ?
C47 H47 . . .976(12) ?
C5 O5 . . 1.268(13) ?
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 C111 3.645(10) . . ?
Ag C112 4.020(10) . . ?
Ag C121 3.603(11) . . ?
Ag C126 3.599(13) . . ?
Ag C131 3.670(10) . . ?
Ag C136 3.756(13) . . ?
Ag C211 3.732(10) . . ?
Ag C212 3.913(13) . . ?
Ag C221 3.651(11) . . ?
Ag C223 4.135(11) . '7 666' ?
Ag C224 3.625(12) . '7 666' ?
Ag C226 3.665(11) . . ?
Ag C231 3.396(11) . . ?
Ag C236 3.788(13) . . ?
Ag C4 3.608(10) . . ?
Ag C41 3.272(10) . . ?
Ag C5 3.191(11) . . ?
Ag H112 3.667(2) . . ?
Ag H126 2.9214(11) . . ?
Ag H136 3.1595(10) . . ?
Ag H212 3.3473(11) . . ?
Ag H224 3.2037(12) . '7 666' ?
Ag H226 2.9987(10) . . ?
Ag H236 3.6078(17) . . ?
P1 C112 2.753(10) . . ?
P1 C116 2.841(11) . . ?
P1 C122 2.833(12) . . ?
P1 C126 2.761(12) . . ?
P1 C132 2.837(12) . . ?
P1 C136 2.732(13) . . ?
P1 O5 4.047(8) . . ?
P1 H112 2.793(2) . . ?
P1 H116 2.954(3) . . ?
P1 H122 2.962(3) . . ?
P1 H126 2.847(3) . . ?
P1 H132 2.973(3) . . ?
P1 H136 2.795(3) . . ?
C111 C113 2.402(14) . . ?
C111 C114 2.762(14) . . ?
C111 C115 2.363(15) . . ?
C111 C121 2.901(13) . . ?
C111 C122 3.356(14) . . ?
C111 C131 2.842(15) . . ?
C111 C132 3.148(16) . . ?
C111 H112 2.057(10) . . ?
C111 H116 2.025(11) . . ?
C111 H132 2.753(11) . . ?
C111 H226 2.836(11) . . ?
C112 C114 2.365(15) . . ?
C112 C115 2.712(15) . . ?
C112 C116 2.391(15) . . ?
C112 C131 3.287(15) . . ?
C112 H113 2.046(10) . . ?
C112 H226 2.746(12) . . ?
C113 C115 2.363(17) . . ?
C113 C116 2.780(15) . . ?
C113 H112 2.028(11) . . ?
C113 H114 2.045(12) . . ?
C114 C116 2.413(14) . . ?
C114 O5 3.427(14) . 5 ?
C114 H113 2.027(13) . . ?
C114 H115 2.022(13) . . ?
C115 O41 3.548(14) . 5 ?
C115 C5 3.393(17) . 5 ?
C115 O5 3.550(14) . 5 ?
C115 H114 2.040(11) . . ?
C115 H116 2.086(11) . . ?
C116 C121 3.146(14) . . ?
C116 C122 3.169(14) . . ?
C116 H115 2.054(10) . . ?
C116 H122 2.831(11) . . ?
C121 C123 2.402(17) . . ?
C121 C124 2.801(17) . . ?
C121 C125 2.388(17) . . ?
C121 C131 2.864(16) . . ?
C121 H116 2.673(10) . . ?
C121 H122 2.056(11) . . ?
C121 H126 2.092(11) . . ?
C122 C124 2.414(18) . . ?
C122 C125 2.728(17) . . ?
C122 C126 2.374(18) . . ?
C122 C131 3.380(17) . . ?
C122 H116 2.534(10) . . ?
C122 H123 2.051(11) . . ?
C123 C125 2.36(2) . . ?
C123 C126 2.74(2) . . ?
C123 H122 2.061(13) . . ?
C123 H124 2.072(14) . . ?
C124 C126 2.39(2) . . ?
C124 H123 2.089(16) . . ?
C124 H125 2.030(16) . . ?
C125 H124 2.046(16) . . ?
C125 H126 2.042(16) . . ?
C126 O41 3.727(16) . . ?
C126 H125 2.050(12) . . ?
C131 C133 2.419(18) . . ?
C131 C134 2.75(2) . . ?
C131 C135 2.412(18) . . ?
C131 H132 2.079(11) . . ?
C131 H136 2.052(11) . . ?
C132 C134 2.36(2) . . ?
C132 C135 2.779(18) . . ?
C132 C136 2.377(16) . . ?
C132 H133 2.082(12) . . ?
C132 H234 2.803(11) . '5 545' ?
C133 C135 2.40(2) . . ?
C133 C136 2.752(18) . . ?
C133 O0 3.696(16) . 5 ?
C133 H132 2.092(17) . . ?
C133 H134 1.962(17) . . ?
C134 C136 2.38(2) . . ?
C134 H133 1.999(16) . . ?
C134 H135 2.074(16) . . ?
C135 H134 2.074(15) . . ?
C135 H136 2.062(15) . . ?
C136 O5 3.607(15) . . ?
C136 H135 2.078(13) . . ?
P2 C212 2.769(12) . . ?
P2 C216 2.815(13) . . ?
P2 C222 2.827(12) . . ?
P2 C226 2.733(11) . . ?
P2 C232 2.834(13) . . ?
P2 C236 2.758(12) . . ?
P2 O41 3.573(8) . . ?
P2 H212 2.847(3) . . ?
P2 H216 2.919(3) . . ?
P2 H222 2.951(3) . . ?
P2 H226 2.797(3) . . ?
P2 H232 2.963(3) . . ?
P2 H236 2.846(3) . . ?
C211 C213 2.411(18) . . ?
C211 C214 2.792(18) . . ?
C211 C215 2.398(16) . . ?
C211 C221 2.890(13) . . ?
C211 C222 3.222(14) . . ?
C211 C231 2.826(15) . . ?
C211 C236 3.274(16) . . ?
C211 H212 2.074(11) . . ?
C211 H216 2.042(11) . . ?
C211 H222 2.841(10) . . ?
C212 C214 2.385(18) . . ?
C212 C215 2.751(19) . . ?
C212 C216 2.382(17) . . ?
C212 H213 2.054(12) . . ?
C213 C215 2.36(2) . . ?
C213 C216 2.725(18) . . ?
C213 H212 2.068(15) . . ?
C213 H214 2.022(15) . . ?
C214 C216 2.39(2) . . ?
C214 H213 1.983(18) . . ?
C214 H215 2.069(19) . . ?
C215 H214 2.057(16) . . ?
C215 H216 2.054(15) . . ?
C216 C231 3.175(16) . . ?
C216 H215 2.046(12) . . ?
C216 H222 2.671(11) . . ?
C221 C223 2.391(16) . . ?
C221 C224 2.776(15) . . ?
C221 C225 2.407(13) . . ?
C221 C231 2.896(13) . . ?
C221 C232 3.141(15) . . ?
C221 H222 2.031(11) . . ?
C221 H226 2.060(11) . . ?
C221 H232 2.676(10) . . ?
C222 C224 2.409(15) . . ?
C222 C225 2.759(15) . . ?
C222 C226 2.362(17) . . ?
C222 H223 2.070(11) . . ?
C223 C225 2.371(18) . . ?
C223 C226 2.735(18) . . ?
C223 H222 2.074(12) . . ?
C223 H224 2.089(12) . . ?
C224 C226 2.382(17) . . ?
C224 O5 3.389(13) . '7 666' ?
C224 H223 2.040(13) . . ?
C224 H225 2.035(13) . . ?
C225 H224 2.050(12) . . ?
C225 H226 2.056(12) . . ?
C226 H225 2.076(11) . . ?
C231 C233 2.383(18) . . ?
C231 C234 2.77(2) . . ?
C231 C235 2.395(16) . . ?
C231 O41 3.785(13) . . ?
C231 H216 2.779(10) . . ?
C231 H232 2.070(10) . . ?
C231 H236 2.092(9) . . ?
C232 C234 2.39(2) . . ?
C232 C235 2.757(16) . . ?
C232 C236 2.412(16) . . ?
C232 H233 2.035(12) . . ?
C233 C235 2.39(2) . . ?
C233 C236 2.76(2) . . ?
C233 C13 3.39(2) . '1 565' ?
C233 H232 1.999(15) . . ?
C233 H234 2.095(15) . . ?
C234 C236 2.38(2) . . ?
C234 H233 2.067(18) . . ?
C234 H235 2.033(18) . . ?
C235 H234 2.016(18) . . ?
C235 H236 2.073(18) . . ?
C236 O41 3.214(16) . . ?
C236 H126 2.887(13) . . ?
C236 H235 2.020(11) . . ?
N1 C12 2.435(15) . . ?
N1 C16 2.386(14) . . ?
N1 C3 2.177(14) . . ?
N1 C4 2.234(14) . . ?
N1 O5 2.304(12) . . ?
N1 H12 2.623(9) . . ?
N1 H16 2.594(8) . . ?
C11 C13 2.397(18) . . ?
C11 C14 2.769(18) . . ?
C11 C15 2.404(16) . . ?
C11 N2 2.421(14) . . ?
C11 C5 2.530(17) . . ?
C11 O5 2.960(15) . . ?
C11 H12 2.039(12) . . ?
C11 H16 2.058(12) . . ?
C12 C14 2.375(17) . . ?
C12 C15 2.736(16) . . ?
C12 C16 2.353(17) . . ?
C12 N2 2.802(15) . . ?
C12 H13 2.088(12) . . ?
C13 C15 2.356(19) . . ?
C13 C16 2.747(18) . . ?
C13 H233 2.869(15) . '1 545' ?
C13 H12 2.046(13) . . ?
C13 H14 2.041(13) . . ?
C14 C16 2.41(2) . . ?
C14 H13 2.078(14) . . ?
C14 H15 2.003(14) . . ?
C14 H43 2.894(15) . '5 545' ?
C15 H14 2.044(15) . . ?
C15 H16 2.088(14) . . ?
C16 C5 3.002(16) . . ?
C16 O5 2.851(15) . . ?
C16 H15 2.101(12) . . ?
N2 C31 2.408(14) . . ?
N2 C4 2.291(15) . . ?
N2 C5 2.306(15) . . ?
N2 O5 3.506(12) . . ?
N2 O0 3.288(14) . . ?
N2 H12 2.469(10) . . ?
N2 H31a 2.536(8) . . ?
C3 C41 2.574(17) . . ?
C3 O41 3.653(15) . . ?
C3 C42 3.173(17) . . ?
C3 C5 2.263(15) . . ?
C3 O5 3.518(13) . . ?
C3 H31a 2.082(11) . . ?
C3 H31b 2.077(12) . . ?
C3 H31c 1.987(10) . . ?
C31 C4 2.654(16) . . ?
C31 C41 3.320(17) . . ?
C31 C42 3.239(18) . . ?
C31 C47 3.29(2) . . ?
C31 O0 3.61(2) . . ?
C4 O41 2.299(14) . . ?
C4 C42 2.544(15) . . ?
C4 C47 3.203(16) . . ?
C4 O5 2.458(11) . . ?
C4 H136 2.813(10) . . ?
C4 H31c 2.748(9) . . ?
C41 C43 2.496(15) . . ?
C41 C47 2.509(17) . . ?
C41 C5 2.485(15) . . ?
C41 O5 3.055(12) . . ?
C41 H43 2.676(10) . . ?
O41 C42 2.326(13) . . ?
O41 C43 2.904(13) . . ?
O41 C47 3.415(14) . . ?
O41 C5 2.840(14) . . ?
O41 O5 2.886(10) . . ?
O41 H115 2.692(8) . '5 445' ?
O41 H126 2.781(8) . . ?
O41 H236 2.511(8) . . ?
O41 H43 2.793(6) . . ?
C42 C44 2.378(16) . . ?
C42 C45 2.766(17) . . ?
C42 C46 2.407(18) . . ?
C42 H31c 2.711(11) . . ?
C42 H43 2.057(11) . . ?
C42 H47 2.192(12) . . ?
C43 C45 2.37(2) . . ?
C43 C46 2.74(2) . . ?
C43 C47 2.377(18) . . ?
C43 H44 2.032(12) . . ?
C44 C46 2.31(2) . . ?
C44 C47 2.705(17) . . ?
C44 H43 2.065(15) . . ?
C44 H45 2.023(16) . . ?
C45 C47 2.379(17) . . ?
C45 H44 1.986(15) . . ?
C45 H46 2.031(15) . . ?
C46 H45 2.019(15) . . ?
C46 H47 1.888(14) . . ?
C47 H46 2.036(12) . . ?
C5 H136 2.578(12) . . ?
C5 H16 2.753(10) . . ?
O5 H114 2.932(8) . '5 445' ?
O5 H115 3.191(7) . '5 445' ?
O5 H136 2.798(8) . . ?
O5 H212 3.295(8) . . ?
O5 H224 2.507(7) . '7 666' ?
O5 H16 2.251(7) . . ?
O0 H124 3.006(16) . '1 545' ?
O0 H124 3.006(16) . '2 645' ?
O0 H133 2.776(7) . '6 645' ?
O0 H133 2.776(7) . '5 445' ?
O0 H31a 2.953(12) . . ?
O0 H31a 2.953(12) . '2 655' ?
H112 H113 2.3587(8) . . ?
H113 H114 2.3230(11) . . ?
H114 H115 2.3325(6) . . ?
H115 H116 2.3952(8) . . ?
H116 H122 2.3803(4) . . ?
H122 H123 2.3441(7) . . ?
H124 H125 2.3288(5) . . ?
H125 H126 2.3495(6) . . ?
H133 H134 2.2337(9) . . ?
H135 H136 2.3861(6) . . ?
H212 H213 2.3852(6) . . ?
H213 H214 2.2871(6) . . ?
H214 H215 2.3720(12) . . ?
H215 H216 2.3590(6) . . ?
H222 H223 2.3847(7) . . ?
H223 H224 2.3846(11) . . ?
H224 H225 2.3273(4) . . ?
H225 H226 2.3749(6) . . ?
H232 H233 2.3245(7) . . ?
H233 H234 2.3982(7) . . ?
H234 H235 2.3136(10) . . ?
H235 H236 2.3454(8) . . ?
H12 H13 2.3660(8) . . ?
H13 H14 2.3732(6) . . ?
H14 H15 2.3093(10) . . ?
H31a H31b 1.5513(6) . . ?
H31a H31c 1.6131(6) . . ?
H31b H31c 1.6129(5) . . ?
H43 H44 2.3400(5) . . ?
H44 H45 2.3212(4) . . ?
H45 H46 2.3223(10) . . ?
H46 H47 2.1035(5) . . ?
H47 H47 2.2026(4) . '2 655' ?
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
? ? ? ? ? ? ? ? ? ?
