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#$Date: 2020-09-06 17:13:04 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558993.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_1558993
loop_
_publ_author_name
'Artem’ev, Alexander V.'
'Davydova, Maria P.'
'Berezin, Alexey S.'
'Samsonenko, Denis G.'
_publ_section_title
;
 Synthesis and Thermochromic Luminescence of Ag(I) Complexes Based on
 4,6-Bis(diphenylphosphino)-Pyrimidine
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              46
_journal_paper_doi               10.3390/inorganics8090046
_journal_volume                  8
_journal_year                    2020
_chemical_formula_sum            'C62 H53 Ag2 N9 O6 P4'
_chemical_formula_weight         1359.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2947(2)
_cell_length_b                   18.5982(5)
_cell_length_c                   18.3144(4)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.18
_cell_volume                     3165.78(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14090
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.679
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.781
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0884P)²+9.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5449
_reflns_number_total             6793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           md379
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558993
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.48869(5) 0.37112(2) 0.68162(2) 0.05092(17) Uani 1 1 d D . . . .
P1 P 0.47102(11) 0.50064(7) 0.69215(6) 0.0315(3) Uani 1 1 d . . . . .
P2 P 0.48395(11) 0.68134(6) 0.43994(6) 0.0301(3) Uani 1 1 d D . . . .
C1 C 0.5537(4) 0.5441(2) 0.6124(2) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.4839(4) 0.5923(2) 0.5671(2) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.387684 0.606842 0.576031 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5593(4) 0.6186(2) 0.5081(2) 0.0261(8) Uani 1 1 d . . . . .
C4 C 0.7502(5) 0.5504(3) 0.5405(3) 0.0424(12) Uani 1 1 d . . . . .
H4 H 0.845446 0.534963 0.530687 0.051 Uiso 1 1 calc R U . . .
N1 N 0.6887(4) 0.5221(2) 0.5992(2) 0.0374(9) Uani 1 1 d . . . . .
N2 N 0.6942(4) 0.5978(2) 0.4941(2) 0.0353(8) Uani 1 1 d . . . . .
C11 C 0.2921(5) 0.5392(3) 0.6919(2) 0.0376(10) Uani 1 1 d . U . . .
C12 C 0.1774(5) 0.4962(4) 0.6700(3) 0.0545(14) Uani 1 1 d . U . . .
H12 H 0.193323 0.447267 0.657489 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0410(6) 0.5243(5) 0.6666(4) 0.0720(18) Uani 1 1 d . U . . .
H13 H -0.037118 0.494738 0.651304 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0171(6) 0.5932(5) 0.6846(4) 0.0719(18) Uani 1 1 d . U . . .
H14 H -0.078266 0.611495 0.682589 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1286(6) 0.6382(4) 0.7061(3) 0.0679(17) Uani 1 1 d . U . . .
H15 H 0.111051 0.687179 0.717573 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2669(6) 0.6098(4) 0.7104(3) 0.0536(13) Uani 1 1 d . U . . .
H16 H 0.344479 0.639314 0.726205 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5639(5) 0.5415(3) 0.7695(3) 0.0412(11) Uani 1 1 d . U . . .
C22 C 0.5408(7) 0.5104(4) 0.8371(3) 0.0599(15) Uani 1 1 d . U . . .
H22 H 0.481786 0.469002 0.841776 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6078(8) 0.5421(5) 0.8992(3) 0.0775(19) Uani 1 1 d . U . . .
H23 H 0.591482 0.522479 0.946362 0.093 Uiso 1 1 calc R U . . .
C24 C 0.6967(9) 0.6012(5) 0.8916(4) 0.086(2) Uani 1 1 d . U . . .
H24 H 0.742864 0.621398 0.933350 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7176(9) 0.6301(5) 0.8258(4) 0.087(2) Uani 1 1 d . U . . .
H25 H 0.779456 0.670472 0.821227 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6512(7) 0.6023(4) 0.7643(4) 0.0615(15) Uani 1 1 d . U . . .
H26 H 0.664894 0.624699 0.718238 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3058(7) 0.6998(8) 0.4779(8) 0.0400(19) Uani 0.665(11) 1 d D U P A 1
C32 C 0.1948(7) 0.6532(5) 0.4573(5) 0.0463(19) Uani 0.665(11) 1 d D U P A 1
H32 H 0.212668 0.616646 0.422323 0.056 Uiso 0.665(11) 1 calc R U P A 1
C33 C 0.0585(7) 0.6597(4) 0.4873(5) 0.0544(19) Uani 0.665(11) 1 d D U P A 1
H33 H -0.015986 0.627563 0.472851 0.065 Uiso 0.665(11) 1 calc R U P A 1
C34 C 0.0310(8) 0.7130(4) 0.5384(6) 0.055(2) Uani 0.665(11) 1 d D U P A 1
H34 H -0.062696 0.718191 0.558094 0.066 Uiso 0.665(11) 1 calc R U P A 1
C35 C 0.1411(8) 0.7587(5) 0.5607(6) 0.054(2) Uani 0.665(11) 1 d D U P A 1
H35 H 0.122998 0.795132 0.595790 0.065 Uiso 0.665(11) 1 calc R U P A 1
C36 C 0.2783(9) 0.7512(7) 0.5314(7) 0.049(2) Uani 0.665(11) 1 d D U P A 1
H36 H 0.354004 0.781547 0.548148 0.059 Uiso 0.665(11) 1 calc R U P A 1
C31' C 0.2967(10) 0.6930(18) 0.4649(17) 0.044(3) Uani 0.335(11) 1 d D U P A 2
C32' C 0.1958(17) 0.6555(10) 0.4241(11) 0.047(3) Uani 0.335(11) 1 d D U P A 2
H32' H 0.225774 0.624961 0.385541 0.056 Uiso 0.335(11) 1 calc R U P A 2
C33' C 0.0568(17) 0.6622(9) 0.4391(10) 0.054(3) Uani 0.335(11) 1 d D U P A 2
H33' H -0.012528 0.635583 0.411984 0.064 Uiso 0.335(11) 1 calc R U P A 2
C34' C 0.0130(14) 0.7081(9) 0.4941(11) 0.053(3) Uani 0.335(11) 1 d D U P A 2
H34' H -0.086018 0.710690 0.506352 0.064 Uiso 0.335(11) 1 calc R U P A 2
C35' C 0.1121(15) 0.7501(10) 0.5315(10) 0.051(2) Uani 0.335(11) 1 d D U P A 2
H35' H 0.081379 0.781804 0.568963 0.061 Uiso 0.335(11) 1 calc R U P A 2
C36' C 0.2568(16) 0.7456(15) 0.5140(13) 0.046(3) Uani 0.335(11) 1 d D U P A 2
H36' H 0.325702 0.777436 0.534851 0.055 Uiso 0.335(11) 1 calc R U P A 2
C41 C 0.5823(15) 0.7639(5) 0.4545(5) 0.0298(16) Uani 0.766(11) 1 d D U P A 1
C42 C 0.5834(8) 0.8111(3) 0.3955(4) 0.0358(14) Uani 0.766(11) 1 d D U P A 1
H42 H 0.536734 0.798612 0.350910 0.043 Uiso 0.766(11) 1 calc R U P A 1
C43 C 0.6532(9) 0.8764(3) 0.4025(3) 0.0438(16) Uani 0.766(11) 1 d D U P A 1
H43 H 0.653644 0.909148 0.362740 0.053 Uiso 0.766(11) 1 calc R U P A 1
C44 C 0.7226(9) 0.8943(4) 0.4673(4) 0.0476(16) Uani 0.766(11) 1 d D U P A 1
H44 H 0.770645 0.939202 0.471601 0.057 Uiso 0.766(11) 1 calc R U P A 1
C45 C 0.7225(9) 0.8471(4) 0.5260(4) 0.0433(16) Uani 0.766(11) 1 d D U P A 1
H45 H 0.771136 0.859213 0.570160 0.052 Uiso 0.766(11) 1 calc R U P A 1
C46 C 0.6507(14) 0.7821(5) 0.5194(4) 0.0373(15) Uani 0.766(11) 1 d D U P A 1
H46 H 0.648361 0.749895 0.559616 0.045 Uiso 0.766(11) 1 calc R U P A 1
C41' C 0.596(6) 0.760(2) 0.4613(14) 0.034(3) Uani 0.234(11) 1 d D U P A 2
C42' C 0.642(3) 0.8048(11) 0.4051(12) 0.038(3) Uani 0.234(11) 1 d D U P A 2
H42' H 0.611385 0.794628 0.356552 0.046 Uiso 0.234(11) 1 calc R U P A 2
C43' C 0.731(3) 0.8638(10) 0.4174(10) 0.042(3) Uani 0.234(11) 1 d D U P A 2
H43' H 0.754963 0.895761 0.378965 0.051 Uiso 0.234(11) 1 calc R U P A 2
C44' C 0.782(3) 0.8741(10) 0.4878(10) 0.044(3) Uani 0.234(11) 1 d D U P A 2
H44' H 0.845720 0.912825 0.497782 0.053 Uiso 0.234(11) 1 calc R U P A 2
C45' C 0.741(3) 0.8288(12) 0.5439(11) 0.043(3) Uani 0.234(11) 1 d D U P A 2
H45' H 0.777274 0.837295 0.591833 0.052 Uiso 0.234(11) 1 calc R U P A 2
C46' C 0.649(5) 0.7713(18) 0.5317(13) 0.037(3) Uani 0.234(11) 1 d D U P A 2
H46' H 0.622364 0.740270 0.570587 0.045 Uiso 0.234(11) 1 calc R U P A 2
O1N O 0.5467(11) 0.2813(5) 0.7608(6) 0.085(3) Uani 0.547(6) 1 d D U P B 1
O2N O 0.7179(11) 0.3537(5) 0.7769(6) 0.091(2) Uani 0.547(6) 1 d D U P B 1
O3N O 0.7312(10) 0.2460(4) 0.8214(5) 0.068(2) Uani 0.547(6) 1 d D U P B 1
N1N N 0.6691(12) 0.2922(5) 0.7848(7) 0.074(2) Uani 0.547(6) 1 d D U P B 1
O1N' O 0.6027(12) 0.2933(7) 0.7767(7) 0.077(2) Uani 0.453(6) 1 d D U P B 2
O2N' O 0.7776(10) 0.3415(5) 0.7213(5) 0.067(2) Uani 0.453(6) 1 d D U P B 2
O3N' O 0.8188(12) 0.2623(6) 0.8036(6) 0.079(2) Uani 0.453(6) 1 d D U P B 2
N1N' N 0.7332(10) 0.2958(7) 0.7645(7) 0.072(2) Uani 0.453(6) 1 d D U P B 2
N1A N 0.2447(10) 0.3215(7) 0.7062(7) 0.066(3) Uani 0.547(6) 1 d D U P B 1
C1A C 0.1578(11) 0.2856(5) 0.6878(6) 0.059(2) Uani 0.547(6) 1 d D U P B 1
C2A C 0.0491(12) 0.2394(6) 0.6580(7) 0.067(3) Uani 0.547(6) 1 d D U P B 1
H2AA H -0.019975 0.227063 0.696122 0.100 Uiso 0.547(6) 1 calc R U P B 1
H2AB H 0.093871 0.195315 0.639581 0.100 Uiso 0.547(6) 1 calc R U P B 1
H2AC H -0.000947 0.264030 0.617898 0.100 Uiso 0.547(6) 1 calc R U P B 1
N1A' N 0.2759(12) 0.3152(9) 0.7347(9) 0.062(3) Uani 0.453(6) 1 d D U P B 2
C1A' C 0.1669(13) 0.3056(8) 0.7483(10) 0.071(3) Uani 0.453(6) 1 d D U P B 2
C2A' C 0.0254(15) 0.2910(10) 0.7720(11) 0.086(3) Uani 0.453(6) 1 d D U P B 2
H2AD H -0.020701 0.256842 0.738420 0.129 Uiso 0.453(6) 1 calc R U P B 2
H2AE H -0.030163 0.335748 0.772897 0.129 Uiso 0.453(6) 1 calc R U P B 2
H2AF H 0.028994 0.270225 0.821207 0.129 Uiso 0.453(6) 1 calc R U P B 2
N2A N 0.2172(12) 0.4261(5) 0.9108(6) 0.057(2) Uani 0.5 1 d D U P C 1
C21A C 0.1171(14) 0.4350(7) 0.8838(6) 0.061(3) Uani 0.5 1 d D U P C 1
C22A C -0.0082(16) 0.4351(10) 0.8391(8) 0.088(4) Uani 0.5 1 d D U P C 1
H22A H -0.071211 0.474695 0.853773 0.132 Uiso 0.5 1 calc R U P C 1
H22B H -0.059082 0.389334 0.844695 0.132 Uiso 0.5 1 calc R U P C 1
H22C H 0.019213 0.441408 0.787966 0.132 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P2 118.48(4) . 3_666 ?
P1 Ag1 O1N' 123.4(4) . . ?
P1 Ag1 N1A 107.0(3) . . ?
P1 Ag1 N1A' 109.6(4) . . ?
P2 Ag1 O1N' 110.9(3) 3_666 . ?
P2 Ag1 N1A 96.8(3) 3_666 . ?
O1N Ag1 P1 134.1(3) . . ?
O1N Ag1 P2 105.2(3) . 3_666 ?
O1N Ag1 N1A 79.8(4) . . ?
N1A' Ag1 P2 106.5(4) . 3_666 ?
N1A' Ag1 O1N' 79.4(4) . . ?
C1 P1 Ag1 110.11(14) . . ?
C11 P1 Ag1 117.14(17) . . ?
C11 P1 C1 102.35(19) . . ?
C11 P1 C21 105.5(2) . . ?
C21 P1 Ag1 116.45(18) . . ?
C21 P1 C1 103.6(2) . . ?
C3 P2 Ag1 108.80(14) . 3_666 ?
C31 P2 Ag1 121.4(4) . 3_666 ?
C31 P2 C3 101.6(6) . . ?
C31' P2 C3 105.3(13) . . ?
C31' P2 C41' 113(2) . . ?
C41 P2 Ag1 114.6(4) . 3_666 ?
C41 P2 C3 104.5(3) . . ?
C41 P2 C31 104.1(6) . . ?
C41' P2 C3 98.6(13) . . ?
C2 C1 P1 124.4(3) . . ?
N1 C1 P1 113.9(3) . . ?
N1 C1 C2 121.6(4) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 P2 124.1(3) . . ?
N2 C3 P2 113.8(3) . . ?
N2 C3 C2 122.0(4) . . ?
N1 C4 H4 116.2 . . ?
N2 C4 H4 116.2 . . ?
N2 C4 N1 127.7(4) . . ?
C4 N1 C1 115.7(4) . . ?
C4 N2 C3 115.5(4) . . ?
C12 C11 P1 118.4(5) . . ?
C16 C11 P1 122.4(4) . . ?
C16 C11 C12 119.2(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(7) . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 120.5(6) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C21 P1 116.5(4) . . ?
C22 C21 C26 119.6(5) . . ?
C26 C21 P1 123.9(4) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(8) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P2 116.7(6) . . ?
C36 C31 P2 124.5(6) . . ?
C36 C31 C32 118.4(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(7) . . ?
C35 C36 H36 119.6 . . ?
C32' C31' P2 116.7(11) . . ?
C36' C31' P2 120.8(11) . . ?
C36' C31' C32' 121.6(8) . . ?
C31' C32' H32' 120.1 . . ?
C33' C32' C31' 119.7(14) . . ?
C33' C32' H32' 120.1 . . ?
C32' C33' H33' 119.9 . . ?
C32' C33' C34' 120.2(13) . . ?
C34' C33' H33' 119.9 . . ?
C33' C34' H34' 119.7 . . ?
C33' C34' C35' 120.5(9) . . ?
C35' C34' H34' 119.7 . . ?
C34' C35' H35' 120.2 . . ?
C34' C35' C36' 119.5(12) . . ?
C36' C35' H35' 120.2 . . ?
C31' C36' C35' 117.4(12) . . ?
C31' C36' H36' 121.3 . . ?
C35' C36' H36' 121.3 . . ?
C42 C41 P2 115.4(4) . . ?
C46 C41 P2 124.2(5) . . ?
C46 C41 C42 120.3(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 120.3(5) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C42' C41' P2 119.8(13) . . ?
C46' C41' P2 120.8(14) . . ?
C46' C41' C42' 119.0(8) . . ?
C41' C42' H42' 118.7 . . ?
C43' C42' C41' 122.6(14) . . ?
C43' C42' H42' 118.7 . . ?
C42' C43' H43' 121.4 . . ?
C44' C43' C42' 117.3(14) . . ?
C44' C43' H43' 121.4 . . ?
C43' C44' H44' 119.6 . . ?
C45' C44' C43' 120.9(8) . . ?
C45' C44' H44' 119.6 . . ?
C44' C45' H45' 119.2 . . ?
C44' C45' C46' 121.5(15) . . ?
C46' C45' H45' 119.3 . . ?
C41' C46' H46' 120.7 . . ?
C45' C46' C41' 118.6(15) . . ?
C45' C46' H46' 120.7 . . ?
N1N O1N Ag1 108.7(6) . . ?
O1N N1N O2N 116.6(6) . . ?
O3N N1N O1N 120.5(7) . . ?
O3N N1N O2N 122.5(6) . . ?
N1N' O1N' Ag1 105.2(6) . . ?
O2N' N1N' O1N' 118.4(7) . . ?
O3N' N1N' O1N' 120.3(7) . . ?
O3N' N1N' O2N' 120.1(7) . . ?
C1A N1A Ag1 146.9(12) . . ?
N1A C1A C2A 175.3(14) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A' N1A' Ag1 160.7(14) . . ?
N1A' C1A' C2A' 176(2) . . ?
C1A' C2A' H2AD 109.5 . . ?
C1A' C2A' H2AE 109.5 . . ?
C1A' C2A' H2AF 109.5 . . ?
H2AD C2A' H2AE 109.5 . . ?
H2AD C2A' H2AF 109.5 . . ?
H2AE C2A' H2AF 109.5 . . ?
N2A C21A C22A 168.7(18) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4224(13) . ?
Ag1 P2 2.4461(13) 3_666 ?
Ag1 O1N 2.273(9) . ?
Ag1 O1N' 2.493(11) . ?
Ag1 N1A 2.493(8) . ?
Ag1 N1A' 2.444(8) . ?
P1 C1 1.844(4) . ?
P1 C11 1.811(5) . ?
P1 C21 1.818(5) . ?
P2 C3 1.842(4) . ?
P2 C31 1.834(5) . ?
P2 C31' 1.817(7) . ?
P2 C41 1.805(5) . ?
P2 C41' 1.833(8) . ?
C1 C2 1.379(6) . ?
C1 N1 1.344(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 N2 1.339(5) . ?
C4 H4 0.9500 . ?
C4 N1 1.331(6) . ?
C4 N2 1.327(6) . ?
C11 C12 1.389(7) . ?
C11 C16 1.377(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.342(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9500 . ?
C21 C22 1.385(8) . ?
C21 C26 1.396(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.336(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(8) . ?
C26 H26 0.9500 . ?
C31 C32 1.396(6) . ?
C31 C36 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(6) . ?
C36 H36 0.9500 . ?
C31' C32' 1.382(7) . ?
C31' C36' 1.381(7) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.33(2) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.384(7) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.385(7) . ?
C35' H35' 0.9500 . ?
C35' C36' 1.388(7) . ?
C36' H36' 0.9500 . ?
C41 C42 1.393(6) . ?
C41 C46 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C41' C42' 1.395(7) . ?
C41' C46' 1.393(7) . ?
C42' H42' 0.9500 . ?
C42' C43' 1.389(7) . ?
C43' H43' 0.9500 . ?
C43' C44' 1.385(7) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.384(7) . ?
C45' H45' 0.9500 . ?
C45' C46' 1.389(8) . ?
C46' H46' 0.9500 . ?
O1N N1N 1.233(7) . ?
O2N N1N 1.239(7) . ?
O3N N1N 1.230(7) . ?
O1N' N1N' 1.237(7) . ?
O2N' N1N' 1.234(7) . ?
O3N' N1N' 1.234(7) . ?
N1A C1A 1.098(11) . ?
C1A C2A 1.431(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
N1A' C1A' 1.061(12) . ?
C1A' C2A' 1.416(13) . ?
C2A' H2AD 0.9800 . ?
C2A' H2AE 0.9800 . ?
C2A' H2AF 0.9800 . ?
N2A C21A 1.062(11) . ?
C21A C22A 1.417(13) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
