#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238992.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_2238992
loop_
_publ_author_name
'Nimthong, Ruthairat'
'Thepsena, Nattakunya'
'Puetpaiboon, Walailak'
'Wattanakanjana, Yupa'
_publ_section_title
;
Diaqua{\m~2~-N,N'-bis[(cyclohexanylidene)amino]oxamide}bis(triphenylphosphane)silver(I)
dinitrate
;
_journal_coeditor_code LH5679
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m30
_journal_page_last m31
_journal_paper_doi 10.1107/S1600536813034454
_journal_volume 70
_journal_year 2014
_chemical_formula_iupac
'[Ag2 (C14 H22 N4 O2) (C18 H15 P)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety 'C50 H56 Ag2 N4 O4 P2 2+ 2(N O3 -)'
_chemical_formula_sum 'C50 H56 Ag2 N6 O10 P2'
_chemical_formula_weight 1178.68
_chemical_name_systematic
;Diaqua{\m~2~-N,N'-bis[(cyclohexanylidene)amino]oxamide}bis(triphenylphosphane)silver(I)
dinitrate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2012
_cell_angle_alpha 74.6170(10)
_cell_angle_beta 83.6760(10)
_cell_angle_gamma 77.0910(10)
_cell_formula_units_Z 1
_cell_length_a 9.0903(8)
_cell_length_b 9.5730(8)
_cell_length_c 15.2638(13)
_cell_measurement_reflns_used 6878
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 31.2707
_cell_measurement_theta_min 2.2533
_cell_volume 1246.49(18)
_computing_cell_refinement 'SAINT (Bruker, 2012)'
_computing_data_collection 'APEX2 (Bruker, 2012)'
_computing_data_reduction 'SAINT (Bruker, 2012)'
_computing_molecular_graphics 'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008),
SHELXLE (H\"ubschle et al., 2011)
;
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0323
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 29613
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.584
_diffrn_reflns_theta_min 2.253
_exptl_absorpt_coefficient_mu 0.914
_exptl_absorpt_correction_T_max 0.7463
_exptl_absorpt_correction_T_min 0.6235
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2012)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.570
_exptl_crystal_description plate
_exptl_crystal_F_000 602
_exptl_crystal_size_max 0.420
_exptl_crystal_size_mid 0.380
_exptl_crystal_size_min 0.100
_refine_diff_density_max 1.497
_refine_diff_density_min -0.536
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.020
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 313
_refine_ls_number_reflns 7621
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.020
_refine_ls_R_factor_all 0.0310
_refine_ls_R_factor_gt 0.0282
_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/[\s^2^(Fo^2^)+(0.0427P)^2^+0.4440P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0703
_refine_ls_wR_factor_ref 0.0722
_reflns_number_gt 7076
_reflns_number_total 7621
_reflns_threshold_expression I>2\s(I)
_cod_data_source_file lh5679sup1.cf
_cod_data_source_block I
_cod_database_code 2238992
_cod_database_fobs_code 2238992
#BEGIN Tags that were not found in dictionaries:
_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_hkl_checksum 82154
_shelx_hkl_file
;
-1 0 0 20.19 0.76
1 0 0 23.05 0.70
-2 0 0 96.05 3.24
-2 0 0 98.84 3.05
-2 0 0 96.40 3.21
2 0 0 103.48 3.17
2 0 0 101.73 3.06
2 0 0 97.39 3.12
-3 0 0 46.06 1.66
-3 0 0 45.75 1.49
-3 0 0 45.89 1.66
3 0 0 46.44 1.50
3 0 0 41.81 1.58
3 0 0 45.17 1.62
-4 0 0 12.64 0.68
-4 0 0 13.09 0.68
-4 0 0 12.53 0.53
4 0 0 12.61 0.66
4 0 0 12.72 0.66
4 0 0 13.15 0.55
-5 0 0 75.30 2.40
-5 0 0 70.66 2.67
-5 0 0 73.31 2.69
5 0 0 70.43 2.60
5 0 0 73.36 2.64
5 0 0 76.73 2.42
-6 0 0 119.78 4.37
-6 0 0 123.66 3.98
-6 0 0 126.01 4.40
6 0 0 124.78 4.29
6 0 0 132.68 4.02
6 0 0 124.85 4.28
-7 0 0 61.57 2.50
-7 0 0 63.24 2.56
7 0 0 65.88 2.49
7 0 0 62.50 2.49
-8 0 0 5.34 0.64
-8 0 0 4.31 0.62
8 0 0 4.58 0.60
8 0 0 3.18 0.53
-9 0 0 37.85 1.93
-9 0 0 38.29 1.85
9 0 0 35.59 1.85
9 0 0 38.92 1.83
-10 0 0 0.19 0.26
-10 0 0 0.30 0.29
10 0 0 0.51 0.31
10 0 0 0.38 0.33
-11 0 0 36.68 1.91
-11 0 0 33.50 2.03
11 0 0 37.13 2.07
11 0 0 35.74 1.88
-12 0 0 1.55 0.49
-12 0 0 1.92 0.63
12 0 0 2.53 0.59
12 0 0 1.38 0.57
12 -1 0 0.16 0.39
12 -1 0 0.33 0.33
-12 1 0 0.33 0.43
-12 1 0 0.34 0.34
11 -1 0 5.91 0.93
11 -1 0 4.08 0.71
-11 1 0 4.84 0.83
-11 1 0 5.65 0.84
10 -1 0 26.46 1.53
10 -1 0 27.69 1.68
-10 1 0 27.89 1.71
-10 1 0 28.64 1.59
9 -1 0 1.67 0.42
9 -1 0 1.31 0.44
-9 1 0 1.10 0.37
-9 1 0 1.56 0.43
8 -1 0 87.80 3.43
8 -1 0 90.92 3.49
-8 1 0 91.75 3.52
-8 1 0 94.55 3.60
7 -1 0 27.16 1.34
7 -1 0 26.18 1.35
-7 1 0 26.05 1.38
-7 1 0 26.04 1.35
6 -1 0 36.88 1.24
6 -1 0 33.63 1.53
6 -1 0 33.06 1.53
-6 1 0 35.25 1.25
-6 1 0 33.75 1.56
-6 1 0 35.78 1.59
5 -1 0 46.84 1.53
5 -1 0 42.85 1.77
5 -1 0 43.45 1.80
-5 1 0 47.77 1.56
-5 1 0 47.27 1.85
-5 1 0 44.36 1.85
4 -1 0 133.56 4.05
4 -1 0 127.09 4.26
4 -1 0 125.04 4.32
-4 1 0 128.02 4.38
-4 1 0 128.82 4.43
-4 1 0 140.06 4.08
3 -1 0 57.38 1.80
3 -1 0 55.26 1.96
3 -1 0 55.18 2.00
-3 1 0 59.53 1.83
-3 1 0 56.30 2.02
-3 1 0 56.19 2.06
2 -1 0 1.54 0.11
2 -1 0 1.24 0.17
2 -1 0 1.57 0.20
2 -1 0 1.46 0.11
-2 1 0 1.80 0.22
-2 1 0 1.19 0.17
1 -1 0 155.86 4.61
1 -1 0 151.64 4.64
1 -1 0 153.09 4.74
-1 1 0 155.44 4.61
-1 1 0 145.76 4.78
-1 1 0 150.91 4.86
0 -1 0 43.17 1.60
0 1 0 54.29 1.58
0 1 0 54.50 1.63
-1 -1 0 397.80 12.77
-1 -1 0 425.54 13.13
-1 -1 0 428.84 13.43
1 1 0 426.98 12.78
1 1 0 429.55 12.97
-2 -1 0 414.61 12.87
-2 -1 0 408.55 13.19
-2 -1 0 416.80 12.89
-2 -1 0 423.73 12.60
2 1 0 404.81 12.66
2 1 0 417.69 12.64
-3 -1 0 4.85 0.32
-3 -1 0 5.04 0.33
-3 -1 0 5.73 0.36
-3 -1 0 5.08 0.29
3 1 0 4.81 0.28
3 1 0 4.76 0.32
-4 -1 0 53.29 1.98
-4 -1 0 53.45 2.00
-4 -1 0 56.52 1.83
4 1 0 56.32 1.85
4 1 0 54.63 1.95
4 1 0 52.98 1.94
-5 -1 0 81.82 2.95
-5 -1 0 84.08 2.98
-5 -1 0 84.81 2.72
5 1 0 84.74 2.74
5 1 0 82.87 2.89
5 1 0 79.00 2.87
-6 -1 0 0.15 0.15
-6 -1 0 0.07 0.13
-6 -1 0 0.14 0.11
6 1 0 0.30 0.17
6 1 0 0.64 0.22
6 1 0 0.05 0.10
-7 -1 0 44.66 1.87
-7 -1 0 43.10 1.91
-7 -1 0 42.24 1.60
7 1 0 42.43 1.87
7 1 0 46.10 1.66
7 1 0 45.35 1.85
-8 -1 0 -0.03 0.22
-8 -1 0 0.17 0.19
8 1 0 0.01 0.19
8 1 0 0.15 0.24
-9 -1 0 21.71 1.26
-9 -1 0 22.86 1.36
9 1 0 22.58 1.35
9 1 0 20.52 1.22
-10 -1 0 31.37 1.79
-10 -1 0 32.96 1.70
10 1 0 29.76 1.75
10 1 0 32.09 1.64
-11 -1 0 7.49 0.98
-11 -1 0 8.26 0.97
11 1 0 8.64 1.07
11 1 0 9.88 1.01
-12 -1 0 22.63 1.64
12 1 0 23.41 1.67
12 -2 0 12.92 1.33
-12 2 0 11.54 1.24
11 -2 0 0.67 0.44
11 -2 0 0.51 0.38
-11 2 0 0.37 0.29
-11 2 0 -0.11 0.35
10 -2 0 30.77 1.69
10 -2 0 28.58 1.74
-10 2 0 25.50 1.59
-10 2 0 32.13 1.84
9 -2 0 49.84 2.28
9 -2 0 50.63 2.35
-9 2 0 48.40 2.30
-9 2 0 51.06 2.40
8 -2 0 21.35 1.28
8 -2 0 21.89 1.27
-8 2 0 22.14 1.33
-8 2 0 20.79 1.26
7 -2 0 171.59 5.95
7 -2 0 180.49 6.04
-7 2 0 173.54 6.09
-7 2 0 178.21 6.17
6 -2 0 0.16 0.16
6 -2 0 -0.06 0.15
-6 2 0 0.27 0.19
-6 2 0 0.15 0.17
5 -2 0 94.81 3.46
5 -2 0 101.68 3.09
5 -2 0 89.16 3.36
-5 2 0 106.82 3.15
-5 2 0 97.67 3.56
-5 2 0 94.40 3.48
4 -2 0 0.49 0.19
4 -2 0 1.00 0.24
4 -2 0 0.79 0.13
-4 2 0 0.77 0.22
-4 2 0 0.56 0.18
3 -2 0 296.01 9.55
3 -2 0 299.42 9.37
3 -2 0 312.95 9.22
-3 2 0 310.25 9.65
-3 2 0 301.56 9.80
2 -2 0 55.23 1.93
2 -2 0 58.17 1.85
2 -2 0 57.69 2.02
-2 2 0 59.29 1.85
-2 2 0 58.74 2.07
-2 2 0 56.15 1.98
1 -2 0 129.99 4.01
1 -2 0 131.43 4.14
1 -2 0 129.65 4.02
-1 2 0 128.88 4.13
-1 2 0 128.82 4.24
-1 2 0 130.78 4.01
0 -2 0 659.33 20.41
0 -2 0 652.68 19.92
0 2 0 635.07 20.43
0 2 0 639.65 20.31
0 2 0 686.35 20.10
-1 -2 0 59.26 1.93
-1 -2 0 60.30 1.88
-1 -2 0 58.97 1.92
1 2 0 59.89 1.82
1 2 0 57.47 1.97
1 2 0 56.46 1.91
-2 -2 0 286.00 8.86
-2 -2 0 279.44 8.56
-2 -2 0 280.99 8.75
-2 -2 0 279.58 8.64
2 2 0 272.79 8.55
2 2 0 280.37 8.51
-3 -2 0 76.31 2.48
-3 -2 0 75.49 2.51
-3 -2 0 77.82 2.58
-3 -2 0 74.34 2.55
3 2 0 73.03 2.49
3 2 0 77.02 2.48
-4 -2 0 392.08 11.84
-4 -2 0 397.32 12.22
-4 -2 0 383.53 12.01
-4 -2 0 379.50 12.30
4 2 0 390.41 11.89
4 2 0 383.65 11.84
-5 -2 0 1.20 0.24
-5 -2 0 1.66 0.23
-5 -2 0 1.66 0.27
-5 -2 0 1.42 0.25
5 2 0 1.33 0.26
5 2 0 1.13 0.21
-6 -2 0 26.79 1.23
-6 -2 0 27.33 1.11
-6 -2 0 25.63 1.26
6 2 0 26.73 1.24
6 2 0 28.31 1.13
6 2 0 26.78 1.21
-7 -2 0 0.21 0.15
-7 -2 0 0.47 0.21
-7 -2 0 0.24 0.17
7 2 0 -0.07 0.14
7 2 0 0.16 0.14
7 2 0 0.05 0.13
-8 -2 0 2.26 0.41
-8 -2 0 2.40 0.48
-8 -2 0 2.08 0.32
8 2 0 2.79 0.45
8 2 0 2.49 0.46
8 2 0 2.80 0.39
-9 -2 0 0.77 0.34
-9 -2 0 1.57 0.38
9 2 0 1.05 0.36
9 2 0 0.73 0.30
-10 -2 0 27.17 1.60
-10 -2 0 28.87 1.53
10 2 0 26.98 1.61
10 2 0 26.68 1.47
-11 -2 0 25.42 1.51
-11 -2 0 25.89 1.63
11 2 0 25.62 1.64
11 2 0 23.48 1.43
-12 -2 0 2.60 0.65
12 2 0 3.63 0.75
12 -3 0 0.43 0.38
-12 3 0 0.49 0.37
11 -3 0 19.84 1.43
11 -3 0 19.94 1.55
-11 3 0 22.18 1.61
-11 3 0 20.12 1.42
10 -3 0 0.35 0.38
10 -3 0 0.23 0.31
-10 3 0 0.01 0.35
-10 3 0 0.52 0.34
9 -3 0 9.56 1.02
9 -3 0 8.29 0.99
-9 3 0 9.84 1.04
-9 3 0 8.33 0.95
8 -3 0 20.33 1.27
8 -3 0 20.80 1.27
-8 3 0 19.23 1.25
-8 3 0 18.98 1.23
7 -3 0 21.29 1.23
7 -3 0 21.62 1.26
-7 3 0 22.61 1.30
-7 3 0 22.80 1.29
6 -3 0 90.11 3.44
6 -3 0 97.58 3.40
-6 3 0 90.43 3.52
-6 3 0 92.49 3.45
5 -3 0 -0.04 0.16
5 -3 0 -0.02 0.15
-5 3 0 0.26 0.16
-5 3 0 0.39 0.20
-5 3 0 0.32 0.10
4 -3 0 50.56 2.15
4 -3 0 57.00 2.10
4 -3 0 58.48 1.89
-4 3 0 53.69 2.13
-4 3 0 61.80 1.90
-4 3 0 57.39 2.25
3 -3 0 0.17 0.08
3 -3 0 0.07 0.12
3 -3 0 0.16 0.13
-3 3 0 0.10 0.09
-3 3 0 0.13 0.12
-3 3 0 0.29 0.15
2 -3 0 169.25 5.34
2 -3 0 173.74 5.29
2 -3 0 166.01 5.50
-2 3 0 169.68 5.49
-2 3 0 172.01 5.29
-2 3 0 172.28 5.65
1 -3 0 153.87 4.98
1 -3 0 159.12 4.85
1 -3 0 162.63 4.82
-1 3 0 147.70 5.09
-1 3 0 154.27 4.94
-1 3 0 154.46 4.84
0 -3 0 374.04 11.54
0 -3 0 392.60 11.42
0 -3 0 366.85 11.71
0 3 0 379.01 11.54
0 3 0 381.29 12.01
0 3 0 382.02 11.74
-1 -3 0 10.44 0.41
-1 -3 0 9.62 0.49
-1 -3 0 10.15 0.50
1 3 0 9.95 0.51
1 3 0 9.88 0.38
1 3 0 9.57 0.49
-2 -3 0 0.54 0.14
-2 -3 0 0.53 0.14
-2 -3 0 0.72 0.13
2 3 0 0.88 0.13
2 3 0 0.82 0.17
2 3 0 0.46 0.14
-3 -3 0 79.23 2.67
-3 -3 0 79.10 2.67
-3 -3 0 80.97 2.68
3 3 0 80.76 2.61
3 3 0 79.24 2.66
-4 -3 0 127.54 4.20
-4 -3 0 124.49 4.12
-4 -3 0 124.99 4.09
-4 -3 0 133.97 4.26
4 3 0 122.44 4.09
4 3 0 125.46 4.09
-5 -3 0 58.01 2.16
-5 -3 0 56.72 2.16
-5 -3 0 58.93 2.08
-5 -3 0 57.08 2.11
5 3 0 58.88 2.13
5 3 0 58.65 2.08
-6 -3 0 21.60 1.06
-6 -3 0 22.97 1.00
-6 -3 0 22.31 1.05
-6 -3 0 19.95 1.06
6 3 0 22.72 1.09
6 3 0 21.48 0.99
-7 -3 0 7.85 0.63
-7 -3 0 7.33 0.53
-7 -3 0 7.17 0.58
7 3 0 7.70 0.74
7 3 0 8.88 0.56
7 3 0 6.81 0.56
-8 -3 0 0.17 0.18
-8 -3 0 -0.01 0.17
-8 -3 0 -0.12 0.18
8 3 0 0.02 0.17
8 3 0 0.09 0.20
8 3 0 0.01 0.16
-9 -3 0 20.71 1.17
-9 -3 0 18.22 1.17
9 3 0 19.57 1.21
9 3 0 17.55 1.09
-10 -3 0 11.64 0.97
-10 -3 0 10.76 0.88
10 3 0 11.47 0.88
10 3 0 9.66 1.04
-11 -3 0 38.72 1.95
-11 -3 0 33.07 1.95
11 3 0 36.62 1.87
11 3 0 40.44 2.07
-12 -3 0 2.58 0.64
12 3 0 2.02 0.62
-13 -3 0 15.26 1.58
13 3 0 15.80 1.62
11 -4 0 3.54 0.73
-11 4 0 1.87 0.58
-11 4 0 2.69 0.64
10 -4 0 45.36 2.32
10 -4 0 41.90 2.21
-10 4 0 43.09 2.28
-10 4 0 39.25 2.19
9 -4 0 0.21 0.28
9 -4 0 -0.10 0.27
-9 4 0 0.23 0.31
-9 4 0 0.95 0.36
8 -4 0 39.01 1.96
8 -4 0 40.49 1.98
-8 4 0 38.26 1.98
-8 4 0 37.98 1.93
7 -4 0 7.15 0.80
7 -4 0 7.41 0.84
-7 4 0 7.36 0.86
-7 4 0 5.46 0.70
6 -4 0 57.62 2.30
6 -4 0 54.72 2.35
-6 4 0 52.03 2.39
-6 4 0 58.37 2.34
5 -4 0 33.99 1.65
5 -4 0 36.92 1.59
-5 4 0 36.02 1.71
-5 4 0 39.22 1.36
-5 4 0 35.70 1.60
4 -4 0 57.79 2.18
4 -4 0 55.79 2.28
4 -4 0 60.71 1.98
-4 4 0 55.61 2.34
-4 4 0 54.68 2.20
-4 4 0 63.59 2.01
3 -4 0 104.33 3.50
3 -4 0 104.74 3.38
3 -4 0 104.86 3.67
-3 4 0 100.13 3.73
-3 4 0 106.24 3.59
-3 4 0 108.47 3.39
2 -4 0 0.27 0.11
2 -4 0 0.24 0.16
2 -4 0 0.18 0.12
-2 4 0 0.28 0.17
-2 4 0 0.43 0.14
-2 4 0 0.36 0.13
1 -4 0 30.77 1.12
1 -4 0 31.07 1.17
1 -4 0 31.25 1.26
-1 4 0 28.06 1.26
-1 4 0 31.07 1.14
-1 4 0 30.49 1.16
0 -4 0 228.75 7.48
0 -4 0 234.31 7.36
0 -4 0 251.16 7.22
0 4 0 234.57 7.41
0 4 0 240.91 7.70
0 4 0 232.03 7.36
-1 -4 0 74.02 2.53
-1 -4 0 77.06 2.38
-1 -4 0 72.68 2.49
1 4 0 71.24 2.48
1 4 0 73.01 2.30
1 4 0 72.34 2.58
-2 -4 0 8.42 0.52
-2 -4 0 10.07 0.45
-2 -4 0 9.37 0.52
2 4 0 9.47 0.55
2 4 0 9.71 0.54
2 4 0 9.80 0.41
-3 -4 0 128.00 4.23
-3 -4 0 127.08 4.24
-3 -4 0 128.68 4.22
3 4 0 128.14 4.24
3 4 0 137.61 4.10
3 4 0 130.85 4.37
-4 -4 0 197.12 6.23
-4 -4 0 195.21 6.26
-4 -4 0 194.41 6.30
4 4 0 197.73 6.45
4 4 0 190.86 6.22
4 4 0 197.68 6.14
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3 9 -9 0.14 0.29
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2 -9 9 0.66 0.38
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3 -9 9 21.73 1.48
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4 -9 9 -0.03 0.38
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-5 -8 9 17.37 1.32
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2 8 -9 0.21 0.28
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1 -8 9 14.54 0.99
1 -8 9 13.00 0.96
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2 -8 9 29.50 1.59
2 -8 9 31.41 1.68
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-3 8 -9 0.20 0.32
3 -8 9 0.32 0.30
3 -8 9 0.35 0.33
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5 7 -9 0.47 0.29
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4 7 -9 9.31 0.75
4 7 -9 9.02 1.07
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2 7 -9 24.50 1.42
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1 7 -9 0.61 0.27
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-1 7 -9 0.16 0.21
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-1 7 -9 0.17 0.23
1 -7 9 0.63 0.29
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2 -7 9 34.26 1.70
2 -7 9 32.99 1.64
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3 -7 9 24.29 1.51
3 -7 9 31.72 1.58
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4 -7 9 2.05 0.49
4 -7 9 1.76 0.47
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5 -7 9 37.32 1.90
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8 6 -9 24.57 1.49
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6 6 -9 18.23 1.33
-6 -6 9 20.10 1.35
-6 -6 9 18.04 1.26
5 6 -9 12.23 1.24
5 6 -9 14.24 0.96
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4 6 -9 2.37 0.44
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3 6 -9 9.50 0.75
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2 6 -9 16.69 0.99
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1 6 -9 39.18 1.69
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0 6 -9 12.18 0.85
0 -6 9 11.73 0.77
0 -6 9 13.14 0.85
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1 -6 9 87.45 3.13
1 -6 9 86.38 3.18
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2 -6 9 6.29 0.72
2 -6 9 6.63 0.74
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3 -6 9 47.79 2.16
3 -6 9 48.63 2.22
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4 -6 9 12.45 0.99
4 -6 9 11.63 0.92
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5 -6 9 32.86 1.84
5 -6 9 33.74 1.74
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6 -6 9 37.70 1.95
6 -6 9 39.84 2.14
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7 -6 9 3.93 0.77
7 -6 9 4.51 0.77
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8 -6 9 6.29 0.93
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8 5 -9 0.51 0.36
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7 5 -9 75.10 3.13
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6 5 -9 1.89 0.42
-6 -5 9 1.66 0.46
-6 -5 9 1.72 0.51
5 5 -9 19.37 1.14
5 5 -9 19.73 1.30
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4 5 -9 5.31 0.72
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3 5 -9 9.70 0.72
3 5 -9 8.65 0.92
-3 -5 9 8.44 0.86
-3 -5 9 9.65 0.77
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2 5 -9 28.83 1.37
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1 5 -9 7.06 0.75
1 5 -9 6.27 0.65
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0 -5 9 12.91 0.74
0 -5 9 11.77 0.79
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1 -5 9 14.57 0.83
1 -5 9 13.66 0.83
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2 -5 9 42.94 1.75
2 -5 9 46.03 1.91
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3 -5 9 15.25 1.00
3 -5 9 14.86 0.97
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-4 5 -9 60.62 2.84
4 -5 9 62.46 2.68
4 -5 9 71.20 2.84
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-5 5 -9 1.31 0.41
5 -5 9 2.49 0.51
5 -5 9 3.32 0.62
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-6 5 -9 9.38 1.14
6 -5 9 11.04 1.13
6 -5 9 8.78 0.97
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7 -5 9 2.77 0.63
7 -5 9 2.66 0.59
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8 -5 9 8.01 1.03
8 -5 9 8.37 1.11
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10 4 -9 3.18 0.66
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9 4 -9 10.99 1.17
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-9 -4 9 9.15 1.07
8 4 -9 10.39 1.12
8 4 -9 8.98 0.99
-8 -4 9 9.87 1.09
-8 -4 9 10.63 1.10
7 4 -9 13.69 1.05
7 4 -9 15.41 1.16
-7 -4 9 16.15 1.15
-7 -4 9 15.93 1.19
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6 4 -9 57.21 2.58
-6 -4 9 57.57 2.60
-6 -4 9 59.55 2.57
5 4 -9 30.86 1.52
5 4 -9 32.87 1.67
-5 -4 9 28.30 1.58
-5 -4 9 30.53 1.63
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4 4 -9 48.84 2.16
-4 -4 9 47.86 2.12
-4 -4 9 42.51 2.04
3 4 -9 15.10 0.91
3 4 -9 13.65 0.96
-3 -4 9 15.51 0.98
-3 -4 9 13.67 0.95
2 4 -9 66.16 2.46
2 4 -9 64.76 2.58
-2 -4 9 61.61 2.51
-2 -4 9 62.75 2.55
1 4 -9 13.67 0.88
1 4 -9 12.21 0.77
-1 -4 9 13.05 0.83
-1 -4 9 11.63 0.82
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0 4 -9 40.07 1.73
0 4 -9 44.08 1.86
0 4 -9 43.41 1.75
0 -4 9 42.11 1.75
0 -4 9 41.85 1.63
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-1 4 -9 1.73 0.35
-1 4 -9 1.36 0.31
-1 4 -9 1.50 0.32
1 -4 9 1.57 0.31
1 -4 9 1.33 0.28
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-2 4 -9 98.41 3.43
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2 -4 9 95.91 3.48
2 -4 9 98.81 3.33
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3 -4 9 171.79 5.65
3 -4 9 166.92 5.67
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4 -4 9 13.36 0.92
4 -4 9 13.70 0.95
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5 -4 9 59.52 2.58
5 -4 9 57.73 2.48
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6 -4 9 1.25 0.40
6 -4 9 1.04 0.36
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7 -4 9 10.76 1.18
7 -4 9 8.66 0.96
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8 -4 9 0.80 0.42
8 -4 9 0.59 0.37
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5 3 -9 73.00 2.99
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4 3 -9 6.55 0.68
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3 3 -9 52.43 2.17
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2 3 -9 0.99 0.30
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-2 -3 9 0.86 0.27
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1 3 -9 30.89 1.19
1 3 -9 28.19 1.29
-1 -3 9 26.63 1.34
-1 -3 9 27.76 1.33
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0 3 -9 8.32 0.65
0 3 -9 8.40 0.61
0 3 -9 9.25 0.67
0 -3 9 8.65 0.62
0 -3 9 9.27 0.52
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-1 3 -9 25.56 1.27
-1 3 -9 30.96 1.34
-1 3 -9 27.74 1.35
1 -3 9 28.86 1.26
1 -3 9 29.58 1.23
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2 -3 9 -0.12 0.12
2 -3 9 -0.04 0.11
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3 -3 9 73.56 2.74
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4 -3 9 21.16 1.20
4 -3 9 22.97 1.22
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5 -3 9 75.13 3.01
5 -3 9 74.34 2.92
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6 -3 9 12.23 0.97
6 -3 9 11.75 0.89
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7 -3 9 4.28 0.72
7 -3 9 5.06 0.71
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8 -3 9 10.14 1.08
8 -3 9 12.83 1.29
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9 -3 9 0.09 0.38
9 -3 9 0.64 0.40
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10 -3 9 12.39 1.33
10 -3 9 13.42 1.49
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10 2 -9 2.63 0.55
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9 2 -9 13.11 1.04
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-9 -2 9 15.33 1.13
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7 2 -9 14.26 1.05
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6 2 -9 1.08 0.34
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-6 -2 9 0.33 0.22
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5 2 -9 64.56 2.61
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-5 -2 9 66.72 2.76
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4 2 -9 49.23 2.12
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-4 -2 9 49.25 2.12
3 2 -9 63.86 2.50
3 2 -9 61.15 2.38
-3 -2 9 61.17 2.48
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TITL 13RN018_0m in P1 New: P-1
CELL 0.71073 9.0903 9.5730 15.2638 74.617 83.676 77.091
ZERR 1 0.0008 0.0008 0.0013 0.001 0.001 0.001
LATT 1
SFAC C H Ag N O P
UNIT 50 56 2 6 10 2
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 14
TEMP -173.5
FMAP 2
PLAN 20
OMIT 0 0 1
ACTA
BOND $H
CONF
HTAB
HTAB O2 O3
EQIV $1 -x+1, -y+1, -z
HTAB O2 O3_$1
HTAB N1 O5_$1
HTAB C22 O4
BIND O1 Ag1
WGHT 0.042700 0.444000
FVAR 0.17199
AG1 3 0.773970 0.675310 0.140334 11.00000 0.01432 0.01811 =
0.01070 -0.00155 -0.00308 0.00005
P1 6 0.873890 0.598210 0.284034 11.00000 0.01111 0.01418 =
0.01055 -0.00267 -0.00170 -0.00195
O1 5 0.582335 0.910204 0.104131 11.00000 0.01946 0.01945 =
0.01287 -0.00403 -0.00342 0.00324
AFIX 3
O2 5 0.601756 0.577864 0.075299 11.00000 0.03283 0.03701 =
0.02075 -0.00960 -0.00223 -0.01879
H2A 2 0.545268 0.521636 0.095075 11.00000 -1.50000
H2B 2 0.593468 0.599037 0.015775 11.00000 -1.50000
AFIX 0
O3 5 0.419796 0.364539 0.117582 11.00000 0.04113 0.03588 =
0.01945 -0.00378 -0.00393 -0.01709
O4 5 0.469730 0.304640 0.260198 11.00000 0.03290 0.04788 =
0.02501 -0.01796 -0.00615 -0.01087
O5 5 0.375880 0.157412 0.206895 11.00000 0.03545 0.03584 =
0.02032 -0.00778 0.00223 -0.01794
N1 4 0.672578 0.903202 -0.041153 11.00000 0.01275 0.01594 =
0.01179 0.00004 -0.00179 0.00007
AFIX 43
H1 2 0.659678 0.938712 -0.099795 11.00000 -1.20000
AFIX 0
N2 4 0.801755 0.798929 -0.008753 11.00000 0.01055 0.01613 =
0.01374 -0.00102 -0.00114 0.00003
N3 4 0.421731 0.274944 0.195707 11.00000 0.01613 0.03083 =
0.01875 -0.01071 0.00050 -0.00467
C1 1 0.569532 0.946383 0.021307 11.00000 0.01206 0.01268 =
0.01457 -0.00226 -0.00298 -0.00197
C2 1 0.919804 0.791815 -0.063586 11.00000 0.01395 0.01860 =
0.01512 -0.00343 -0.00034 -0.00403
C3 1 0.938879 0.889353 -0.156852 11.00000 0.01710 0.02647 =
0.01396 0.00051 0.00158 -0.00552
AFIX 23
H3A 2 0.846608 0.967225 -0.170726 11.00000 -1.20000
H3B 2 0.953955 0.830095 -0.202505 11.00000 -1.20000
AFIX 0
C4 1 1.076303 0.961386 -0.162063 11.00000 0.02156 0.02300 =
0.02050 -0.00326 0.00363 -0.00755
AFIX 23
H4A 2 1.095863 1.015160 -0.225797 11.00000 -1.20000
H4B 2 1.052780 1.034292 -0.124503 11.00000 -1.20000
AFIX 0
C5 1 1.217871 0.847758 -0.129028 11.00000 0.01774 0.02775 =
0.02373 -0.00919 0.00259 -0.00835
AFIX 23
H5A 2 1.247419 0.780160 -0.169917 11.00000 -1.20000
H5B 2 1.301969 0.898933 -0.130942 11.00000 -1.20000
AFIX 0
C6 1 1.190213 0.758811 -0.032467 11.00000 0.01508 0.02670 =
0.02192 -0.00884 -0.00032 -0.00279
AFIX 23
H6A 2 1.165858 0.825451 0.009136 11.00000 -1.20000
H6B 2 1.282683 0.684574 -0.012349 11.00000 -1.20000
AFIX 0
C7 1 1.058265 0.680217 -0.028718 11.00000 0.01387 0.01932 =
0.02034 -0.00411 -0.00031 -0.00084
AFIX 23
H7A 2 1.086079 0.607392 -0.066283 11.00000 -1.20000
H7B 2 1.037097 0.626381 0.034775 11.00000 -1.20000
AFIX 0
C11 1 0.744137 0.675242 0.366787 11.00000 0.01238 0.02306 =
0.01676 -0.00949 0.00049 -0.00525
C12 1 0.663813 0.820243 0.337804 11.00000 0.01480 0.02222 =
0.02859 -0.01308 0.00014 -0.00551
AFIX 43
H12 2 0.677972 0.874711 0.276757 11.00000 -1.20000
AFIX 0
C13 1 0.562819 0.885377 0.398230 11.00000 0.01783 0.03235 =
0.04582 -0.02660 0.00437 -0.00703
AFIX 43
H13 2 0.508377 0.984193 0.378649 11.00000 -1.20000
AFIX 0
C14 1 0.542500 0.804898 0.487001 11.00000 0.02534 0.05144 =
0.04261 -0.03670 0.01260 -0.01630
AFIX 43
H14 2 0.474119 0.849199 0.528356 11.00000 -1.20000
AFIX 0
C15 1 0.621138 0.659886 0.516273 11.00000 0.03246 0.05520 =
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AFIX 43
H15 2 0.605781 0.605433 0.577187 11.00000 -1.20000
AFIX 0
C16 1 0.722435 0.594600 0.456164 11.00000 0.02459 0.03393 =
0.01603 -0.00792 0.00162 -0.00813
AFIX 43
H16 2 0.776455 0.495663 0.475947 11.00000 -1.20000
AFIX 0
C21 1 0.910179 0.399327 0.330274 11.00000 0.01805 0.01483 =
0.01086 -0.00224 -0.00035 -0.00443
C22 1 0.793173 0.326447 0.329155 11.00000 0.02095 0.02148 =
0.02007 -0.00688 0.00284 -0.00856
AFIX 43
H22 2 0.698447 0.381371 0.306702 11.00000 -1.20000
AFIX 0
C23 1 0.815999 0.173593 0.360974 11.00000 0.03573 0.02415 =
0.02307 -0.00938 0.01027 -0.01636
AFIX 43
H23 2 0.736236 0.124047 0.361271 11.00000 -1.20000
AFIX 0
C24 1 0.955136 0.093252 0.392309 11.00000 0.04930 0.01596 =
0.02120 -0.00077 0.00198 -0.00784
AFIX 43
H24 2 0.970338 -0.011284 0.413923 11.00000 -1.20000
AFIX 0
C25 1 1.071770 0.164305 0.392286 11.00000 0.03830 0.01964 =
0.02887 0.00103 -0.01006 0.00187
AFIX 43
H25 2 1.167100 0.108425 0.413231 11.00000 -1.20000
AFIX 0
C26 1 1.049870 0.317839 0.361589 11.00000 0.02486 0.01827 =
0.02128 -0.00045 -0.00744 -0.00200
AFIX 43
H26 2 1.129857 0.366731 0.362016 11.00000 -1.20000
AFIX 0
C31 1 1.050272 0.652995 0.290523 11.00000 0.01282 0.01406 =
0.01803 -0.00213 -0.00293 -0.00269
C32 1 1.079076 0.705504 0.362576 11.00000 0.01751 0.02086 =
0.02477 -0.00730 -0.00439 -0.00420
AFIX 43
H32 2 1.006471 0.710057 0.412046 11.00000 -1.20000
AFIX 0
C33 1 1.214500 0.751293 0.361920 11.00000 0.02191 0.03364 =
0.04079 -0.01733 -0.00826 -0.00804
AFIX 43
H33 2 1.233828 0.787665 0.410788 11.00000 -1.20000
AFIX 0
C34 1 1.320862 0.743838 0.290161 11.00000 0.01714 0.03880 =
0.05082 -0.01632 -0.00374 -0.01011
AFIX 43
H34 2 1.412146 0.776858 0.289550 11.00000 -1.20000
AFIX 0
C35 1 1.295292 0.688688 0.219327 11.00000 0.01670 0.04499 =
0.03773 -0.01473 0.00551 -0.00991
AFIX 43
H35 2 1.369617 0.681630 0.170949 11.00000 -1.20000
AFIX 0
C36 1 1.160058 0.643690 0.219476 11.00000 0.01753 0.03372 =
0.02526 -0.01229 0.00263 -0.00820
AFIX 43
H36 2 1.142078 0.606219 0.170772 11.00000 -1.20000
AFIX 0
HKLF 4
REM 13RN018_0m in P1 New: P-1
REM R1 = 0.0282 for 7076 Fo > 4sig(Fo) and 0.0310 for all 7621 data
REM 313 parameters refined using 0 restraints
END
WGHT 0.0380 0.4709
REM Instructions for potential hydrogen bonds
HTAB O2 O3
HTAB O2 O3_$1
HTAB N1 O5_$1
HTAB C22 O4
REM Highest difference peak 1.497, deepest hole -0.536, 1-sigma level 0.089
Q1 1 0.8463 0.7199 0.1285 11.00000 0.05 1.50
Q2 1 0.7045 0.6408 0.1457 11.00000 0.05 1.04
Q3 1 0.7420 0.6638 0.1048 11.00000 0.05 0.93
Q4 1 0.7150 0.7234 0.1647 11.00000 0.05 0.81
Q5 1 0.7977 0.6800 0.1906 11.00000 0.05 0.55
Q6 1 0.8593 0.3623 0.3300 11.00000 0.05 0.54
Q7 1 0.5810 0.8464 0.4401 11.00000 0.05 0.54
Q8 1 0.6326 0.8924 -0.0865 11.00000 0.05 0.53
Q9 1 1.1253 0.7228 -0.0329 11.00000 0.05 0.53
Q10 1 0.8901 0.4976 0.3161 11.00000 0.05 0.53
Q11 1 0.7029 0.7504 0.3655 11.00000 0.05 0.51
Q12 1 0.9718 0.6175 0.2853 11.00000 0.05 0.51
Q13 1 1.0746 0.6808 0.3229 11.00000 0.05 0.51
Q14 1 0.7316 0.6387 0.4124 11.00000 0.05 0.50
Q15 1 1.0609 0.2385 0.3683 11.00000 0.05 0.50
Q16 1 0.8035 0.2467 0.3610 11.00000 0.05 0.48
Q17 1 1.1558 0.7054 0.3661 11.00000 0.05 0.47
Q18 1 0.6547 0.6395 0.4735 11.00000 0.05 0.45
Q19 1 0.8435 0.6032 0.2440 11.00000 0.05 0.45
Q20 1 1.0054 0.1438 0.3865 11.00000 0.05 0.44
;
_shelxl_version_number .000002012
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_occupancy
Ag Ag1 0.77397(2) 0.67531(2) 0.14033(2) 0.01512(4) Uani d 1
P P1 0.87389(4) 0.59821(4) 0.28403(3) 0.01204(7) Uani d 1
O O1 0.58233(10) 0.91020(10) 0.10413(6) 0.0182(2) Uani d 1
O O2 0.60176(10) 0.57786(10) 0.07530(6) 0.0278(3) Uani d 1
H H2A 0.5453 0.5216 0.0951 0.042 Uiso d 1
H H2B 0.5935 0.5990 0.0158 0.042 Uiso d 1
O O3 0.41980(18) 0.36454(16) 0.11758(9) 0.0311(3) Uani d 1
O O4 0.46973(17) 0.30464(18) 0.26020(10) 0.0327(3) Uani d 1
O O5 0.37588(17) 0.15741(16) 0.20689(9) 0.0289(3) Uani d 1
N N1 0.67258(14) 0.90320(14) -0.04115(9) 0.0146(2) Uani d 1
H H1 0.6597 0.9387 -0.0998 0.017 Uiso calc 1
N N2 0.80176(14) 0.79893(14) -0.00875(9) 0.0144(2) Uani d 1
N N3 0.42173(16) 0.27494(17) 0.19571(10) 0.0211(3) Uani d 1
C C1 0.56953(16) 0.94638(16) 0.02131(10) 0.0132(3) Uani d 1
C C2 0.91980(17) 0.79182(17) -0.06359(10) 0.0160(3) Uani d 1
C C3 0.93888(19) 0.88935(19) -0.15685(11) 0.0203(3) Uani d 1
H H3A 0.8466 0.9672 -0.1707 0.024 Uiso calc 1
H H3B 0.9540 0.8301 -0.2025 0.024 Uiso calc 1
C C4 1.0763(2) 0.96139(19) -0.16206(12) 0.0220(3) Uani d 1
H H4A 1.0959 1.0152 -0.2258 0.026 Uiso calc 1
H H4B 1.0528 1.0343 -0.1245 0.026 Uiso calc 1
C C5 1.21787(19) 0.8478(2) -0.12903(12) 0.0222(3) Uani d 1
H H5A 1.2474 0.7802 -0.1699 0.027 Uiso calc 1
H H5B 1.3020 0.8989 -0.1309 0.027 Uiso calc 1
C C6 1.19021(19) 0.75881(19) -0.03247(12) 0.0210(3) Uani d 1
H H6A 1.1659 0.8255 0.0091 0.025 Uiso calc 1
H H6B 1.2827 0.6846 -0.0123 0.025 Uiso calc 1
C C7 1.05827(18) 0.68022(18) -0.02872(11) 0.0185(3) Uani d 1
H H7A 1.0861 0.6074 -0.0663 0.022 Uiso calc 1
H H7B 1.0371 0.6264 0.0348 0.022 Uiso calc 1
C C11 0.74414(17) 0.67524(18) 0.36679(11) 0.0163(3) Uani d 1
C C12 0.66381(18) 0.82024(19) 0.33780(12) 0.0204(3) Uani d 1
H H12 0.6780 0.8747 0.2768 0.024 Uiso calc 1
C C13 0.5628(2) 0.8854(2) 0.39823(15) 0.0289(4) Uani d 1
H H13 0.5084 0.9842 0.3786 0.035 Uiso calc 1
C C14 0.5425(2) 0.8049(3) 0.48700(15) 0.0347(5) Uani d 1
H H14 0.4741 0.8492 0.5284 0.042 Uiso calc 1
C C15 0.6211(2) 0.6599(3) 0.51627(14) 0.0338(4) Uani d 1
H H15 0.6058 0.6054 0.5772 0.041 Uiso calc 1
C C16 0.7224(2) 0.5946(2) 0.45616(12) 0.0244(3) Uani d 1
H H16 0.7765 0.4957 0.4759 0.029 Uiso calc 1
C C21 0.91018(18) 0.39933(16) 0.33027(10) 0.0146(3) Uani d 1
C C22 0.7932(2) 0.32645(19) 0.32916(11) 0.0201(3) Uani d 1
H H22 0.6984 0.3814 0.3067 0.024 Uiso calc 1
C C23 0.8160(2) 0.1736(2) 0.36097(12) 0.0262(4) Uani d 1
H H23 0.7362 0.1240 0.3613 0.031 Uiso calc 1
C C24 0.9551(3) 0.0933(2) 0.39231(13) 0.0297(4) Uani d 1
H H24 0.9703 -0.0113 0.4139 0.036 Uiso calc 1
C C25 1.0718(3) 0.1643(2) 0.39229(14) 0.0309(4) Uani d 1
H H25 1.1671 0.1084 0.4132 0.037 Uiso calc 1
C C26 1.0499(2) 0.31784(19) 0.36159(12) 0.0222(3) Uani d 1
H H26 1.1299 0.3667 0.3620 0.027 Uiso calc 1
C C31 1.05027(17) 0.65300(16) 0.29052(11) 0.0152(3) Uani d 1
C C32 1.07908(19) 0.70550(18) 0.36258(12) 0.0204(3) Uani d 1
H H32 1.0065 0.7101 0.4120 0.025 Uiso calc 1
C C33 1.2145(2) 0.7513(2) 0.36192(15) 0.0296(4) Uani d 1
H H33 1.2338 0.7877 0.4108 0.036 Uiso calc 1
C C34 1.3209(2) 0.7438(2) 0.29016(16) 0.0337(4) Uani d 1
H H34 1.4121 0.7769 0.2895 0.040 Uiso calc 1
C C35 1.2953(2) 0.6887(3) 0.21933(15) 0.0322(4) Uani d 1
H H35 1.3696 0.6816 0.1709 0.039 Uiso calc 1
C C36 1.1601(2) 0.6437(2) 0.21948(13) 0.0243(3) Uani d 1
H H36 1.1421 0.6062 0.1708 0.029 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.01432(6) 0.01811(6) 0.01070(6) 0.00005(4) -0.00308(4) -0.00155(4)
P1 0.01111(16) 0.01418(16) 0.01055(16) -0.00195(13) -0.00170(12) -0.00267(13)
O1 0.0195(5) 0.0194(5) 0.0129(5) 0.0032(4) -0.0034(4) -0.0040(4)
O2 0.0328(7) 0.0370(7) 0.0208(6) -0.0188(6) -0.0022(5) -0.0096(5)
O3 0.0411(8) 0.0359(7) 0.0194(6) -0.0171(6) -0.0039(6) -0.0038(5)
O4 0.0329(7) 0.0479(9) 0.0250(7) -0.0109(6) -0.0062(6) -0.0180(6)
O5 0.0355(7) 0.0358(7) 0.0203(6) -0.0179(6) 0.0022(5) -0.0078(5)
N1 0.0128(6) 0.0159(6) 0.0118(5) 0.0001(5) -0.0018(4) 0.0000(5)
N2 0.0106(5) 0.0161(6) 0.0137(6) 0.0000(4) -0.0011(4) -0.0010(5)
N3 0.0161(6) 0.0308(7) 0.0187(6) -0.0047(6) 0.0005(5) -0.0107(6)
C1 0.0121(6) 0.0127(6) 0.0146(6) -0.0020(5) -0.0030(5) -0.0023(5)
C2 0.0140(7) 0.0186(7) 0.0151(7) -0.0040(5) -0.0003(5) -0.0034(5)
C3 0.0171(7) 0.0265(8) 0.0140(7) -0.0055(6) 0.0016(5) 0.0005(6)
C4 0.0216(8) 0.0230(8) 0.0205(8) -0.0075(6) 0.0036(6) -0.0033(6)
C5 0.0177(7) 0.0277(8) 0.0237(8) -0.0084(6) 0.0026(6) -0.0092(7)
C6 0.0151(7) 0.0267(8) 0.0219(8) -0.0028(6) -0.0003(6) -0.0088(6)
C7 0.0139(7) 0.0193(7) 0.0203(7) -0.0008(6) -0.0003(6) -0.0041(6)
C11 0.0124(6) 0.0231(7) 0.0168(7) -0.0053(6) 0.0005(5) -0.0095(6)
C12 0.0148(7) 0.0222(7) 0.0286(8) -0.0055(6) 0.0001(6) -0.0131(7)
C13 0.0178(8) 0.0323(9) 0.0458(11) -0.0070(7) 0.0044(7) -0.0266(9)
C14 0.0253(9) 0.0514(12) 0.0426(11) -0.0163(9) 0.0126(8) -0.0367(10)
C15 0.0325(10) 0.0552(13) 0.0228(9) -0.0190(9) 0.0096(7) -0.0213(9)
C16 0.0246(8) 0.0339(9) 0.0160(7) -0.0081(7) 0.0016(6) -0.0079(7)
C21 0.0181(7) 0.0148(6) 0.0109(6) -0.0044(5) -0.0003(5) -0.0022(5)
C22 0.0209(8) 0.0215(7) 0.0201(7) -0.0086(6) 0.0028(6) -0.0069(6)
C23 0.0357(10) 0.0241(8) 0.0231(8) -0.0164(7) 0.0103(7) -0.0094(7)
C24 0.0493(12) 0.0160(7) 0.0212(8) -0.0078(8) 0.0020(8) -0.0008(6)
C25 0.0383(11) 0.0196(8) 0.0289(9) 0.0019(7) -0.0101(8) 0.0010(7)
C26 0.0249(8) 0.0183(7) 0.0213(8) -0.0020(6) -0.0074(6) -0.0005(6)
C31 0.0128(6) 0.0141(6) 0.0180(7) -0.0027(5) -0.0029(5) -0.0021(5)
C32 0.0175(7) 0.0209(7) 0.0248(8) -0.0042(6) -0.0044(6) -0.0073(6)
C33 0.0219(8) 0.0336(10) 0.0408(11) -0.0080(7) -0.0083(8) -0.0173(8)
C34 0.0171(8) 0.0388(11) 0.0508(13) -0.0101(8) -0.0037(8) -0.0163(9)
C35 0.0167(8) 0.0450(11) 0.0377(11) -0.0099(8) 0.0055(7) -0.0147(9)
C36 0.0175(8) 0.0337(9) 0.0253(8) -0.0082(7) 0.0026(6) -0.0123(7)
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'
Ag Ag -0.8971 1.1015 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N2 Ag1 P1 . 146.83(3)
N2 Ag1 O2 . 80.48(4)
P1 Ag1 O2 . 130.70(2)
N2 Ag1 O1 . 69.04(4)
P1 Ag1 O1 . 118.43(2)
O2 Ag1 O1 . 84.40(3)
C21 P1 C31 . 105.26(7)
C21 P1 C11 . 105.67(7)
C31 P1 C11 . 104.89(7)
C21 P1 Ag1 . 113.89(5)
C31 P1 Ag1 . 115.29(5)
C11 P1 Ag1 . 110.99(5)
C1 O1 Ag1 . 107.71(8)
Ag1 O2 H2A . 135.1
Ag1 O2 H2B . 121.5
H2A O2 H2B . 103.3
C1 N1 N2 . 116.91(12)
C1 N1 H1 . 121.5
N2 N1 H1 . 121.5
C2 N2 N1 . 117.05(13)
C2 N2 Ag1 . 129.26(11)
N1 N2 Ag1 . 113.55(9)
O4 N3 O5 . 120.55(16)
O4 N3 O3 . 119.69(16)
O5 N3 O3 . 119.76(14)
O1 C1 N1 . 125.99(13)
O1 C1 C1 2_675 121.54(17)
N1 C1 C1 2_675 112.43(16)
N2 C2 C3 . 127.37(15)
N2 C2 C7 . 117.00(14)
C3 C2 C7 . 115.50(13)
C2 C3 C4 . 109.85(14)
C2 C3 H3A . 109.7
C4 C3 H3A . 109.7
C2 C3 H3B . 109.7
C4 C3 H3B . 109.7
H3A C3 H3B . 108.2
C5 C4 C3 . 112.15(14)
C5 C4 H4A . 109.2
C3 C4 H4A . 109.2
C5 C4 H4B . 109.2
C3 C4 H4B . 109.2
H4A C4 H4B . 107.9
C6 C5 C4 . 110.70(14)
C6 C5 H5A . 109.5
C4 C5 H5A . 109.5
C6 C5 H5B . 109.5
C4 C5 H5B . 109.5
H5A C5 H5B . 108.1
C5 C6 C7 . 109.82(14)
C5 C6 H6A . 109.7
C7 C6 H6A . 109.7
C5 C6 H6B . 109.7
C7 C6 H6B . 109.7
H6A C6 H6B . 108.2
C2 C7 C6 . 109.86(13)
C2 C7 H7A . 109.7
C6 C7 H7A . 109.7
C2 C7 H7B . 109.7
C6 C7 H7B . 109.7
H7A C7 H7B . 108.2
C16 C11 C12 . 120.00(15)
C16 C11 P1 . 122.44(13)
C12 C11 P1 . 117.56(12)
C13 C12 C11 . 120.17(17)
C13 C12 H12 . 119.9
C11 C12 H12 . 119.9
C14 C13 C12 . 119.49(19)
C14 C13 H13 . 120.3
C12 C13 H13 . 120.3
C13 C14 C15 . 120.72(17)
C13 C14 H14 . 119.6
C15 C14 H14 . 119.6
C14 C15 C16 . 119.94(19)
C14 C15 H15 . 120.0
C16 C15 H15 . 120.0
C15 C16 C11 . 119.67(19)
C15 C16 H16 . 120.2
C11 C16 H16 . 120.2
C26 C21 C22 . 119.82(15)
C26 C21 P1 . 122.88(12)
C22 C21 P1 . 117.21(12)
C23 C22 C21 . 119.81(17)
C23 C22 H22 . 120.1
C21 C22 H22 . 120.1
C24 C23 C22 . 120.06(17)
C24 C23 H23 . 120.0
C22 C23 H23 . 120.0
C25 C24 C23 . 120.41(16)
C25 C24 H24 . 119.8
C23 C24 H24 . 119.8
C24 C25 C26 . 120.14(18)
C24 C25 H25 . 119.9
C26 C25 H25 . 119.9
C21 C26 C25 . 119.75(17)
C21 C26 H26 . 120.1
C25 C26 H26 . 120.1
C32 C31 C36 . 119.17(15)
C32 C31 P1 . 122.66(12)
C36 C31 P1 . 118.16(12)
C33 C32 C31 . 119.95(17)
C33 C32 H32 . 120.0
C31 C32 H32 . 120.0
C34 C33 C32 . 120.11(18)
C34 C33 H33 . 119.9
C32 C33 H33 . 119.9
C35 C34 C33 . 120.54(17)
C35 C34 H34 . 119.7
C33 C34 H34 . 119.7
C34 C35 C36 . 119.52(18)
C34 C35 H35 . 120.2
C36 C35 H35 . 120.2
C35 C36 C31 . 120.69(17)
C35 C36 H36 . 119.7
C31 C36 H36 . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N2 . 2.2849(13)
Ag1 P1 . 2.3369(4)
Ag1 O2 . 2.4068
Ag1 O1 . 2.4898(9)
P1 C21 . 1.8137(15)
P1 C31 . 1.8149(16)
P1 C11 . 1.8187(16)
O1 C1 . 1.2304(17)
O2 H2A . 0.8048
O2 H2B . 0.8848
O3 N3 . 1.270(2)
O4 N3 . 1.2404(19)
O5 N3 . 1.249(2)
N1 C1 . 1.340(2)
N1 N2 . 1.4008(17)
N1 H1 . 0.8800
N2 C2 . 1.287(2)
C1 C1 2_675 1.524(3)
C2 C3 . 1.497(2)
C2 C7 . 1.501(2)
C3 C4 . 1.542(2)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 C5 . 1.523(2)
C4 H4A . 0.9900
C4 H4B . 0.9900
C5 C6 . 1.519(2)
C5 H5A . 0.9900
C5 H5B . 0.9900
C6 C7 . 1.541(2)
C6 H6A . 0.9900
C6 H6B . 0.9900
C7 H7A . 0.9900
C7 H7B . 0.9900
C11 C16 . 1.395(2)
C11 C12 . 1.396(2)
C12 C13 . 1.395(2)
C12 H12 . 0.9500
C13 C14 . 1.385(3)
C13 H13 . 0.9500
C14 C15 . 1.391(3)
C14 H14 . 0.9500
C15 C16 . 1.393(3)
C15 H15 . 0.9500
C16 H16 . 0.9500
C21 C26 . 1.394(2)
C21 C22 . 1.400(2)
C22 C23 . 1.389(2)
C22 H22 . 0.9500
C23 C24 . 1.387(3)
C23 H23 . 0.9500
C24 C25 . 1.382(3)
C24 H24 . 0.9500
C25 C26 . 1.394(2)
C25 H25 . 0.9500
C26 H26 . 0.9500
C31 C32 . 1.395(2)
C31 C36 . 1.398(2)
C32 C33 . 1.394(2)
C32 H32 . 0.9500
C33 C34 . 1.385(3)
C33 H33 . 0.9500
C34 C35 . 1.384(3)
C34 H34 . 0.9500
C35 C36 . 1.390(3)
C35 H35 . 0.9500
C36 H36 . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2A O3 . 0.80 2.02 2.8103(17) 166.5
O2 H2B O3 2_665 0.88 1.98 2.8684(16) 176.9
N1 H1 O5 2_665 0.88 2.16 2.8407(19) 133.6
C22 H22 O4 . 0.95 2.58 3.297(2) 132.6
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_4
_geom_torsion
C1 N1 N2 C2 . -158.29(14)
C1 N1 N2 Ag1 . 17.79(16)
Ag1 O1 C1 N1 . -22.20(17)
Ag1 O1 C1 C1 2_675 160.03(15)
N2 N1 C1 O1 . 5.0(2)
N2 N1 C1 C1 2_675 -177.05(14)
N1 N2 C2 C3 . 4.3(2)
Ag1 N2 C2 C3 . -171.05(12)
N1 N2 C2 C7 . 179.89(13)
Ag1 N2 C2 C7 . 4.5(2)
N2 C2 C3 C4 . 123.63(18)
C7 C2 C3 C4 . -52.01(19)
C2 C3 C4 C5 . 51.65(19)
C3 C4 C5 C6 . -56.69(19)
C4 C5 C6 C7 . 58.54(18)
N2 C2 C7 C6 . -121.04(16)
C3 C2 C7 C6 . 55.07(19)
C5 C6 C7 C2 . -56.55(18)
C21 P1 C11 C16 . 17.38(16)
C31 P1 C11 C16 . -93.57(15)
Ag1 P1 C11 C16 . 141.31(13)
C21 P1 C11 C12 . -162.09(12)
C31 P1 C11 C12 . 86.96(13)
Ag1 P1 C11 C12 . -38.16(13)
C16 C11 C12 C13 . 0.6(2)
P1 C11 C12 C13 . -179.91(13)
C11 C12 C13 C14 . -0.2(3)
C12 C13 C14 C15 . -0.3(3)
C13 C14 C15 C16 . 0.5(3)
C14 C15 C16 C11 . -0.1(3)
C12 C11 C16 C15 . -0.4(3)
P1 C11 C16 C15 . -179.89(14)
C31 P1 C21 C26 . -0.36(16)
C11 P1 C21 C26 . -111.04(14)
Ag1 P1 C21 C26 . 126.88(13)
C31 P1 C21 C22 . -176.91(12)
C11 P1 C21 C22 . 72.41(13)
Ag1 P1 C21 C22 . -49.67(13)
C26 C21 C22 C23 . 1.3(2)
P1 C21 C22 C23 . 177.95(13)
C21 C22 C23 C24 . -1.1(3)
C22 C23 C24 C25 . 0.1(3)
C23 C24 C25 C26 . 0.7(3)
C22 C21 C26 C25 . -0.5(3)
P1 C21 C26 C25 . -176.97(14)
C24 C25 C26 C21 . -0.5(3)
C21 P1 C31 C32 . -95.87(14)
C11 P1 C31 C32 . 15.37(15)
Ag1 P1 C31 C32 . 137.74(12)
C21 P1 C31 C36 . 85.04(14)
C11 P1 C31 C36 . -163.72(13)
Ag1 P1 C31 C36 . -41.35(15)
C36 C31 C32 C33 . 1.6(3)
P1 C31 C32 C33 . -177.50(14)
C31 C32 C33 C34 . -0.4(3)
C32 C33 C34 C35 . -1.1(3)
C33 C34 C35 C36 . 1.5(3)
C34 C35 C36 C31 . -0.3(3)
C32 C31 C36 C35 . -1.2(3)
P1 C31 C36 C35 . 177.89(16)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168326307