#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:54:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056988.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_7056988
loop_
_publ_author_name
'Lu, Taotao'
'Yang, Chu-Fan'
'Steren, Carlos A.'
'Fei, Fan'
'Chen, Xue-Tai'
'Xue, Zi-Ling'
_publ_section_title
;
 Synthesis and characterization of Ag(i) and Au(i) complexes with
 macrocyclic hybrid amine N-heterocyclic carbene ligands
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4700
_journal_paper_doi               10.1039/C7NJ04020B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'C42 H46 Ag3 N10, 3(F6 P), 6(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C54 H64 Ag3 F18 N16 P3'
_chemical_formula_weight         1695.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.306(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.413(3)
_cell_length_b                   31.614(6)
_cell_length_c                   17.239(3)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      2.35
_cell_volume                     8087(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.987
_diffrn_reflns_theta_min         1.516
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     2886
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1030
_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)+(0.1064P)²+10.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.2980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3978
_reflns_number_total             9542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04020b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7056979--7056989.cif.'
_cod_original_cell_volume        8086(3)
_cod_database_code               7056988
_shelx_shelxl_version_number     2014/7
_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   0.833
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0112(4) 0.07913(3) 0.2385(3) 0.0769(9) Uani 0.5 1 d D . P A -1
Ag2 Ag 0.0072(9) 0.1602(3) 0.3374(8) 0.0754(15) Uani 0.5 1 d D . P A -1
N1A N 0.1783(11) 0.2102(5) 0.3663(9) 0.065(4) Uani 0.5 1 d D U P A -1
C1A C 0.1335(12) 0.1823(5) 0.3943(10) 0.064(4) Uani 0.5 1 d D U P A -1
N2A N 0.1948(12) 0.1698(5) 0.4737(10) 0.065(4) Uani 0.5 1 d D U P A -1
C2A C 0.2772(12) 0.1905(6) 0.4946(11) 0.068(4) Uani 0.5 1 d D U P A -1
C7A C 0.3583(13) 0.1874(7) 0.5693(12) 0.071(5) Uani 0.5 1 d D U P A -1
H7AA H 0.3645 0.1703 0.6169 0.085 Uiso 0.5 1 calc R U P A -1
C6A C 0.4288(13) 0.2112(6) 0.5678(12) 0.075(5) Uani 0.5 1 d D U P A -1
H6AA H 0.4862 0.2102 0.6155 0.090 Uiso 0.5 1 calc R U P A -1
C5A C 0.4166(13) 0.2369(6) 0.4970(12) 0.073(5) Uani 0.5 1 d D U P A -1
H5AB H 0.4667 0.2525 0.4987 0.088 Uiso 0.5 1 calc R U P A -1
C4A C 0.3364(12) 0.2404(6) 0.4258(12) 0.074(5) Uani 0.5 1 d D U P A -1
H4AA H 0.3290 0.2580 0.3786 0.088 Uiso 0.5 1 calc R U P A -1
C3A C 0.2662(11) 0.2162(6) 0.4276(11) 0.067(4) Uani 0.5 1 d D U P A -1
C8A C 0.1793(15) 0.1391(6) 0.5283(12) 0.075(5) Uani 0.5 1 d D U P A -1
H8AA H 0.1135 0.1351 0.5080 0.090 Uiso 0.5 1 calc R U P A -1
H8AB H 0.2033 0.1504 0.5875 0.090 Uiso 0.5 1 calc R U P A -1
C9A C 0.2229(12) 0.0962(5) 0.5300(11) 0.076(5) Uani 0.5 1 d D U P A -1
H9AA H 0.2322 0.0817 0.5841 0.091 Uiso 0.5 1 calc R U P A -1
H9AB H 0.2832 0.1013 0.5318 0.091 Uiso 0.5 1 calc R U P A -1
C10A C 0.1719(9) 0.0658(6) 0.4553(11) 0.071(5) Uani 0.5 1 d D U P A -1
H10A H 0.1777 0.0757 0.4034 0.085 Uiso 0.5 1 calc R U P A -1
H10B H 0.1997 0.0373 0.4699 0.085 Uiso 0.5 1 calc R U P A -1
N3A N 0.0767(8) 0.0626(5) 0.4365(9) 0.071(4) Uani 0.5 1 d D U P A -1
C11A C 0.0089(8) 0.0737(5) 0.3585(10) 0.077(5) Uani 0.5 1 d D U P A -1
N4A N -0.0678(9) 0.0706(4) 0.3700(8) 0.069(4) Uani 0.5 1 d D U P A -1
C12A C -0.0488(9) 0.0588(6) 0.4539(9) 0.072(4) Uani 0.5 1 d D U P A -1
C17A C -0.1052(11) 0.0517(6) 0.4937(10) 0.078(4) Uani 0.5 1 d D U P A -1
H17A H -0.1683 0.0567 0.4654 0.093 Uiso 0.5 1 calc R U P A -1
C16A C -0.0646(11) 0.0372(6) 0.5761(10) 0.082(4) Uani 0.5 1 d D U P A -1
H16A H -0.1007 0.0311 0.6055 0.098 Uiso 0.5 1 calc R U P A -1
C15A C 0.0297(12) 0.0310(6) 0.6191(11) 0.087(5) Uani 0.5 1 d D U P A -1
H15A H 0.0550 0.0212 0.6767 0.104 Uiso 0.5 1 calc R U P A -1
C14A C 0.0860(11) 0.0388(6) 0.5800(10) 0.077(5) Uani 0.5 1 d D U P A -1
H14A H 0.1493 0.0344 0.6080 0.093 Uiso 0.5 1 calc R U P A -1
C13A C 0.0425(9) 0.0537(6) 0.4956(9) 0.066(4) Uani 0.5 1 d D U P A -1
C18A C -0.1576(10) 0.0807(4) 0.3041(10) 0.076(5) Uani 0.5 1 d D U P A -1
H18A H -0.2019 0.0612 0.3099 0.091 Uiso 0.5 1 calc R U P A -1
H18B H -0.1588 0.0761 0.2468 0.091 Uiso 0.5 1 calc R U P A -1
C19A C -0.1852(13) 0.1265(5) 0.3106(13) 0.071(5) Uani 0.5 1 d D U P A -1
H19A H -0.2516 0.1293 0.2810 0.086 Uiso 0.5 1 calc R U P A -1
H19B H -0.1656 0.1343 0.3716 0.086 Uiso 0.5 1 calc R U P A -1
N5A N -0.1424(11) 0.1559(4) 0.2701(12) 0.067(4) Uani 0.5 1 d D U P A -1
H5AA H -0.1568 0.1441 0.2119 0.080 Uiso 0.5 1 calc R U P A -1
C20A C -0.1902(15) 0.1981(5) 0.2557(11) 0.070(5) Uani 0.5 1 d D U P A -1
H20A H -0.1714 0.2132 0.3109 0.084 Uiso 0.5 1 calc R U P A -1
H20B H -0.2562 0.1937 0.2309 0.084 Uiso 0.5 1 calc R U P A -1
C21A C 0.1395(13) 0.2303(5) 0.2816(9) 0.065(4) Uani 0.5 1 d D U P A -1
H21A H 0.1565 0.2606 0.2877 0.078 Uiso 0.5 1 calc R U P A -1
H21B H 0.0729 0.2286 0.2571 0.078 Uiso 0.5 1 calc R U P A -1
Ag3 Ag 0.0005(9) 0.1654(3) 0.1497(8) 0.0796(17) Uani 0.5 1 d D U P A -1
N1Z N -0.1964(11) 0.2049(5) 0.1092(9) 0.066(4) Uani 0.5 1 d D U P A -1
C1Z C -0.1454(13) 0.1799(6) 0.0825(11) 0.074(5) Uani 0.5 1 d D U P A -1
N2Z N -0.2021(12) 0.1669(6) 0.0022(11) 0.074(4) Uani 0.5 1 d D U P A -1
C2Z C -0.2887(12) 0.1830(7) -0.0201(12) 0.072(4) Uani 0.5 1 d D U P A -1
C7Z C -0.3664(13) 0.1778(7) -0.0969(12) 0.073(5) Uani 0.5 1 d D U P A -1
H7ZA H -0.3677 0.1610 -0.1431 0.087 Uiso 0.5 1 calc R U P A -1
C6Z C -0.4414(13) 0.1992(6) -0.0998(13) 0.079(5) Uani 0.5 1 d D U P A -1
H6ZA H -0.4973 0.1966 -0.1490 0.095 Uiso 0.5 1 calc R U P A -1
C5Z C -0.4359(13) 0.2248(6) -0.0306(12) 0.073(5) Uani 0.5 1 d D U P A -1
H5ZB H -0.4882 0.2400 -0.0367 0.087 Uiso 0.5 1 calc R U P A -1
C4Z C -0.3589(12) 0.2291(6) 0.0456(12) 0.069(4) Uani 0.5 1 d D U P A -1
H4ZA H -0.3570 0.2452 0.0929 0.082 Uiso 0.5 1 calc R U P A -1
C3Z C -0.2845(11) 0.2076(6) 0.0460(11) 0.067(4) Uani 0.5 1 d D U P A -1
C8Z C -0.1791(16) 0.1404(6) -0.0544(13) 0.081(5) Uani 0.5 1 d D U P A -1
H8ZA H -0.1131 0.1414 -0.0359 0.098 Uiso 0.5 1 calc R U P A -1
H8ZB H -0.2086 0.1518 -0.1135 0.098 Uiso 0.5 1 calc R U P A -1
C9Z C -0.2081(12) 0.0943(6) -0.0548(12) 0.076(5) Uani 0.5 1 d D U P A -1
H9ZA H -0.2108 0.0808 -0.1076 0.092 Uiso 0.5 1 calc R U P A -1
H9ZB H -0.2701 0.0944 -0.0587 0.092 Uiso 0.5 1 calc R U P A -1
C10Z C -0.1497(10) 0.0665(7) 0.0215(12) 0.079(5) Uani 0.5 1 d D U P A -1
H10C H -0.1565 0.0762 0.0731 0.095 Uiso 0.5 1 calc R U P A -1
H10D H -0.1716 0.0370 0.0096 0.095 Uiso 0.5 1 calc R U P A -1
N3Z N -0.0544(9) 0.0675(5) 0.0396(9) 0.072(4) Uani 0.5 1 d D U P A -1
C11Z C 0.0131(9) 0.0793(5) 0.1172(10) 0.080(4) Uani 0.5 1 d D U P A -1
N4Z N 0.0892(9) 0.0804(4) 0.1045(8) 0.072(4) Uani 0.5 1 d D U P A -1
C12Z C 0.0700(10) 0.0701(6) 0.0202(9) 0.076(4) Uani 0.5 1 d D U P A -1
C17Z C 0.1255(11) 0.0676(6) -0.0218(10) 0.084(5) Uani 0.5 1 d D U P A -1
H17B H 0.1879 0.0741 0.0066 0.101 Uiso 0.5 1 calc R U P A -1
C16Z C 0.0860(12) 0.0555(6) -0.1063(11) 0.086(5) Uani 0.5 1 d D U P A -1
H16B H 0.1219 0.0537 -0.1373 0.103 Uiso 0.5 1 calc R U P A -1
C15Z C -0.0061(12) 0.0456(7) -0.1481(11) 0.091(5) Uani 0.5 1 d D U P A -1
H15B H -0.0315 0.0381 -0.2072 0.109 Uiso 0.5 1 calc R U P A -1
C14Z C -0.0609(12) 0.0465(7) -0.1054(10) 0.086(5) Uani 0.5 1 d D U P A -1
H14B H -0.1222 0.0380 -0.1321 0.103 Uiso 0.5 1 calc R U P A -1
C13Z C -0.0199(10) 0.0608(6) -0.0201(9) 0.077(4) Uani 0.5 1 d D U P A -1
C18Z C 0.1780(10) 0.0925(5) 0.1692(10) 0.076(5) Uani 0.5 1 d D U P A -1
H18C H 0.2246 0.0764 0.1594 0.091 Uiso 0.5 1 calc R U P A -1
H18D H 0.1830 0.0848 0.2267 0.091 Uiso 0.5 1 calc R U P A -1
C19Z C 0.1957(13) 0.1401(5) 0.1670(12) 0.069(5) Uani 0.5 1 d D U P A -1
H19C H 0.2613 0.1457 0.1967 0.083 Uiso 0.5 1 calc R U P A -1
H19D H 0.1741 0.1496 0.1068 0.083 Uiso 0.5 1 calc R U P A -1
N5Z N 0.1484(12) 0.1640(5) 0.2097(13) 0.074(5) Uani 0.5 1 d D U P A -1
H5ZA H 0.1679 0.1518 0.2684 0.089 Uiso 0.5 1 calc R U P A -1
C20Z C 0.1727(17) 0.2088(5) 0.2200(12) 0.075(5) Uani 0.5 1 d D U P A -1
H20C H 0.1454 0.2230 0.1634 0.090 Uiso 0.5 1 calc R U P A -1
H20D H 0.2390 0.2117 0.2431 0.090 Uiso 0.5 1 calc R U P A -1
C21Z C -0.1650(14) 0.2244(5) 0.1933(10) 0.067(5) Uani 0.5 1 d D U P A -1
H21C H -0.1918 0.2530 0.1871 0.080 Uiso 0.5 1 calc R U P A -1
H21D H -0.0987 0.2276 0.2180 0.080 Uiso 0.5 1 calc R U P A -1
P1A P 0.2735(8) 0.1651(4) 0.8153(8) 0.157(4) Uani 0.475(19) 1 d D U P B 2
F1A F 0.2279(13) 0.1945(6) 0.7340(11) 0.184(5) Uani 0.475(19) 1 d D U P B 2
F2A F 0.3190(15) 0.1364(6) 0.8940(11) 0.205(6) Uani 0.475(19) 1 d D U P B 2
F3A F 0.3440(12) 0.2004(6) 0.8613(13) 0.194(6) Uani 0.475(19) 1 d D U P B 2
F4A F 0.3354(11) 0.1476(8) 0.7761(12) 0.198(5) Uani 0.475(19) 1 d D U P B 2
F5A F 0.2015(13) 0.1307(6) 0.7670(12) 0.190(6) Uani 0.475(19) 1 d D U P B 2
F6A F 0.2106(10) 0.1833(8) 0.8527(11) 0.192(5) Uani 0.475(19) 1 d D U P B 2
P1Z P 0.2792(8) 0.1613(4) 0.8096(8) 0.162(4) Uani 0.525(19) 1 d D U P B 3
F1Z F 0.2012(11) 0.1879(6) 0.7387(11) 0.195(6) Uani 0.525(19) 1 d D U P B 3
F2Z F 0.3572(11) 0.1355(6) 0.8762(10) 0.197(6) Uani 0.525(19) 1 d D U P B 3
F3Z F 0.3151(14) 0.2018(5) 0.8651(12) 0.204(6) Uani 0.525(19) 1 d D U P B 3
F4Z F 0.3388(10) 0.1719(7) 0.7621(10) 0.182(5) Uani 0.525(19) 1 d D U P B 3
F5Z F 0.2423(14) 0.1216(5) 0.7504(11) 0.202(6) Uani 0.525(19) 1 d D U P B 3
F6Z F 0.2179(10) 0.1515(9) 0.8535(10) 0.191(5) Uani 0.525(19) 1 d D U P B 3
P1B P 0.6139(5) 0.0253(2) 0.3618(5) 0.138(3) Uiso 0.5 1 d D U P . .
F1B F 0.5232(10) 0.0451(6) 0.3554(12) 0.258(9) Uiso 0.5 1 d D U P . .
F2B F 0.6981(7) 0.0056(4) 0.3654(8) 0.126(4) Uiso 0.5 1 d D U P . .
F3B F 0.5576(10) 0.0008(5) 0.2766(9) 0.228(8) Uiso 0.5 1 d D U P . .
F4B F 0.6226(12) 0.0635(4) 0.3102(10) 0.238(8) Uiso 0.5 1 d D U P . .
F5B F 0.6626(12) 0.0510(5) 0.4440(9) 0.261(9) Uiso 0.5 1 d D U P . .
F6B F 0.5988(12) -0.0117(5) 0.4131(11) 0.280(10) Uiso 0.5 1 d D U P . .
N6A N 0.2970(13) 0.1200(7) 0.3689(14) 0.099(6) Uiso 0.5 1 d D U P C 1
C22A C 0.3710(14) 0.1226(7) 0.3933(14) 0.092(5) Uiso 0.5 1 d D U P C 1
C23A C 0.4663(15) 0.1185(10) 0.4368(18) 0.162(9) Uiso 0.5 1 d D U P C 1
H23A H 0.4890 0.1388 0.4844 0.243 Uiso 0.5 1 d R U P C 1
H23B H 0.4984 0.1225 0.4007 0.243 Uiso 0.5 1 d R U P C 1
H23C H 0.4761 0.0897 0.4596 0.243 Uiso 0.5 1 d R U P C 1
N6Z N 0.2967(15) 0.1092(8) 0.3933(16) 0.116(7) Uiso 0.5 1 d D U P D 2
C22Z C 0.3703(16) 0.1017(8) 0.4351(15) 0.114(7) Uiso 0.5 1 d D U P D 2
C23Z C 0.4535(18) 0.0847(10) 0.5072(18) 0.161(9) Uiso 0.5 1 d D U P D 2
H23D H 0.4342 0.0778 0.5523 0.242 Uiso 0.5 1 d R U P D 2
H23E H 0.5029 0.1052 0.5294 0.242 Uiso 0.5 1 d R U P D 2
H23F H 0.4741 0.0589 0.4895 0.242 Uiso 0.5 1 d R U P D 2
N6C N 0.055(3) 0.1866(13) 0.007(2) 0.125(9) Uani 0.46(4) 1 d D U P E 3
C22C C 0.033(4) 0.1813(16) -0.064(3) 0.124(9) Uani 0.46(4) 1 d D U P E 3
C23C C 0.017(3) 0.1764(17) -0.154(2) 0.144(9) Uani 0.46(4) 1 d D U P E 3
H23G H 0.0721 0.1666 -0.1571 0.216 Uiso 0.46(4) 1 calc R U P E 3
H23H H -0.0013 0.2036 -0.1835 0.216 Uiso 0.46(4) 1 calc R U P E 3
H23I H -0.0312 0.1556 -0.1818 0.216 Uiso 0.46(4) 1 calc R U P E 3
N6X N 0.030(3) 0.1711(13) 0.008(2) 0.142(9) Uani 0.54(4) 1 d D U P E 4
C22X C 0.032(3) 0.1629(13) -0.056(2) 0.122(8) Uani 0.54(4) 1 d D U P E 4
C23X C 0.010(2) 0.1498(15) -0.145(2) 0.149(9) Uani 0.54(4) 1 d D U P E 4
H23J H -0.0547 0.1525 -0.1804 0.223 Uiso 0.54(4) 1 calc R U P E 4
H23K H 0.0283 0.1203 -0.1452 0.223 Uiso 0.54(4) 1 calc R U P E 4
H23L H 0.0429 0.1678 -0.1683 0.223 Uiso 0.54(4) 1 calc R U P E 4
N6D N 0.1867(9) 0.0073(5) 0.3075(10) 0.174(5) Uani 1 1 d D U . . .
C22D C 0.2562(11) -0.0054(6) 0.3266(12) 0.175(6) Uani 1 1 d D U . . .
C23D C 0.3447(11) -0.0250(7) 0.3583(13) 0.237(8) Uani 1 1 d D U . . .
H23M H 0.3458 -0.0454 0.3158 0.356 Uiso 1 1 calc R U . . .
H23N H 0.3574 -0.0398 0.4123 0.356 Uiso 1 1 calc R U . . .
H23O H 0.3906 -0.0032 0.3682 0.356 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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_3
C11A Ag1 C11Z 175.4(4) .
C11A Ag1 Ag2 60.6(5) .
C11Z Ag1 Ag2 123.9(5) .
C11A Ag1 Ag3 122.7(5) .
C11Z Ag1 Ag3 61.9(5) .
Ag2 Ag1 Ag3 62.15(5) .
C1A Ag2 N5A 163.1(7) .
C1A Ag2 Ag1 107.3(7) .
N5A Ag2 Ag1 86.6(5) .
C1A Ag2 Ag3 93.4(6) .
N5A Ag2 Ag3 85.6(6) .
Ag1 Ag2 Ag3 59.0(2) .
C1A N1A C3A 111.1(10) .
C1A N1A C21A 124.4(11) .
C3A N1A C21A 124.5(10) .
N1A C1A N2A 105.3(12) .
N1A C1A Ag2 130.9(10) .
N2A C1A Ag2 123.8(10) .
C1A N2A C2A 110.0(10) .
C1A N2A C8A 125.8(11) .
C2A N2A C8A 124.2(11) .
C3A C2A N2A 107.1(10) .
C3A C2A C7A 123.4(11) .
N2A C2A C7A 129.4(12) .
C6A C7A C2A 114.5(13) .
C6A C7A H7AA 122.7 .
C2A C7A H7AA 122.7 .
C7A C6A C5A 121.2(14) .
C7A C6A H6AA 119.4 .
C5A C6A H6AA 119.4 .
C4A C5A C6A 123.4(13) .
C4A C5A H5AB 118.3 .
C6A C5A H5AB 118.3 .
C5A C4A C3A 115.0(13) .
C5A C4A H4AA 122.5 .
C3A C4A H4AA 122.5 .
C2A C3A N1A 106.5(10) .
C2A C3A C4A 122.4(11) .
N1A C3A C4A 131.0(12) .
N2A C8A C9A 113.3(12) .
N2A C8A H8AA 108.9 .
C9A C8A H8AA 108.9 .
N2A C8A H8AB 108.9 .
C9A C8A H8AB 108.9 .
H8AA C8A H8AB 107.7 .
C8A C9A C10A 117.2(12) .
C8A C9A H9AA 108.0 .
C10A C9A H9AA 108.0 .
C8A C9A H9AB 108.0 .
C10A C9A H9AB 108.0 .
H9AA C9A H9AB 107.2 .
N3A C10A C9A 112.2(11) .
N3A C10A H10A 109.2 .
C9A C10A H10A 109.2 .
N3A C10A H10B 109.2 .
C9A C10A H10B 109.2 .
H10A C10A H10B 107.9 .
C11A N3A C13A 111.0(10) .
C11A N3A C10A 122.9(11) .
C13A N3A C10A 125.6(10) .
N4A C11A N3A 104.6(12) .
N4A C11A Ag1 124.0(8) .
N3A C11A Ag1 129.7(9) .
C11A N4A C12A 111.1(10) .
C11A N4A C18A 124.1(11) .
C12A N4A C18A 124.6(11) .
C13A C12A C17A 122.3(10) .
C13A C12A N4A 106.6(10) .
C17A C12A N4A 131.0(12) .
C16A C17A C12A 115.9(13) .
C16A C17A H17A 122.1 .
C12A C17A H17A 122.1 .
C17A C16A C15A 122.0(14) .
C17A C16A H16A 119.0 .
C15A C16A H16A 119.0 .
C14A C15A C16A 122.1(14) .
C14A C15A H15A 119.0 .
C16A C15A H15A 119.0 .
C15A C14A C13A 114.7(13) .
C15A C14A H14A 122.7 .
C13A C14A H14A 122.7 .
C12A C13A N3A 106.6(9) .
C12A C13A C14A 123.0(11) .
N3A C13A C14A 130.2(12) .
N4A C18A C19A 112.3(11) .
N4A C18A H18A 109.2 .
C19A C18A H18A 109.2 .
N4A C18A H18B 109.2 .
C19A C18A H18B 109.2 .
H18A C18A H18B 107.9 .
N5A C19A C18A 109.8(12) .
N5A C19A H19A 109.7 .
C18A C19A H19A 109.7 .
N5A C19A H19B 109.7 .
C18A C19A H19B 109.7 .
H19A C19A H19B 108.2 .
C19A N5A C20A 108.0(12) .
C19A N5A Ag2 115.2(11) .
C20A N5A Ag2 114.1(12) .
C19A N5A H5AA 106.3 .
C20A N5A H5AA 106.3 .
Ag2 N5A H5AA 106.3 .
N5A C20A C21Z 108.4(12) .
N5A C20A H20A 110.0 .
C21Z C20A H20A 110.0 .
N5A C20A H20B 110.0 .
C21Z C20A H20B 110.0 .
H20A C20A H20B 108.4 .
N1A C21A C20Z 111.3(11) .
N1A C21A H21A 109.4 .
C20Z C21A H21A 109.4 .
N1A C21A H21B 109.4 .
C20Z C21A H21B 109.4 .
H21A C21A H21B 108.0 .
N5Z Ag3 C1Z 168.7(8) .
N5Z Ag3 Ag1 86.0(6) .
C1Z Ag3 Ag1 105.1(6) .
N5Z Ag3 Ag2 88.2(6) .
C1Z Ag3 Ag2 95.8(6) .
Ag1 Ag3 Ag2 58.9(2) .
C1Z N1Z C3Z 110.7(10) .
C1Z N1Z C21Z 125.1(11) .
C3Z N1Z C21Z 124.1(11) .
N2Z C1Z N1Z 105.4(12) .
N2Z C1Z Ag3 125.9(10) .
N1Z C1Z Ag3 128.6(10) .
C1Z N2Z C2Z 110.1(11) .
C1Z N2Z C8Z 126.6(11) .
C2Z N2Z C8Z 123.3(11) .
C3Z C2Z N2Z 107.2(10) .
C3Z C2Z C7Z 124.1(11) .
N2Z C2Z C7Z 128.7(12) .
C6Z C7Z C2Z 114.4(13) .
C6Z C7Z H7ZA 122.8 .
C2Z C7Z H7ZA 122.8 .
C7Z C6Z C5Z 120.9(14) .
C7Z C6Z H6ZA 119.5 .
C5Z C6Z H6ZA 119.5 .
C4Z C5Z C6Z 124.1(13) .
C4Z C5Z H5ZB 118.0 .
C6Z C5Z H5ZB 118.0 .
C5Z C4Z C3Z 113.4(13) .
C5Z C4Z H4ZA 123.3 .
C3Z C4Z H4ZA 123.3 .
C2Z C3Z N1Z 106.6(10) .
C2Z C3Z C4Z 123.0(11) .
N1Z C3Z C4Z 130.4(12) .
N2Z C8Z C9Z 112.4(12) .
N2Z C8Z H8ZA 109.1 .
C9Z C8Z H8ZA 109.1 .
N2Z C8Z H8ZB 109.1 .
C9Z C8Z H8ZB 109.1 .
H8ZA C8Z H8ZB 107.9 .
C8Z C9Z C10Z 117.6(13) .
C8Z C9Z H9ZA 107.9 .
C10Z C9Z H9ZA 107.9 .
C8Z C9Z H9ZB 107.9 .
C10Z C9Z H9ZB 107.9 .
H9ZA C9Z H9ZB 107.2 .
N3Z C10Z C9Z 113.1(11) .
N3Z C10Z H10C 109.0 .
C9Z C10Z H10C 109.0 .
N3Z C10Z H10D 109.0 .
C9Z C10Z H10D 109.0 .
H10C C10Z H10D 107.8 .
C11Z N3Z C13Z 110.4(11) .
C11Z N3Z C10Z 123.9(11) .
C13Z N3Z C10Z 125.4(10) .
N4Z C11Z N3Z 105.3(12) .
N4Z C11Z Ag1 124.4(9) .
N3Z C11Z Ag1 128.3(9) .
C11Z N4Z C12Z 110.5(10) .
C11Z N4Z C18Z 124.9(11) .
C12Z N4Z C18Z 124.5(11) .
C13Z C12Z C17Z 122.0(11) .
C13Z C12Z N4Z 107.1(10) .
C17Z C12Z N4Z 130.9(12) .
C16Z C17Z C12Z 116.9(13) .
C16Z C17Z H17B 121.5 .
C12Z C17Z H17B 121.5 .
C17Z C16Z C15Z 121.5(14) .
C17Z C16Z H16B 119.2 .
C15Z C16Z H16B 119.2 .
C14Z C15Z C16Z 121.6(13) .
C14Z C15Z H15B 119.2 .
C16Z C15Z H15B 119.2 .
C15Z C14Z C13Z 115.8(14) .
C15Z C14Z H14B 122.1 .
C13Z C14Z H14B 122.1 .
C12Z C13Z N3Z 106.5(10) .
C12Z C13Z C14Z 122.0(11) .
N3Z C13Z C14Z 131.4(12) .
N4Z C18Z C19Z 112.0(11) .
N4Z C18Z H18C 109.2 .
C19Z C18Z H18C 109.2 .
N4Z C18Z H18D 109.2 .
C19Z C18Z H18D 109.2 .
H18C C18Z H18D 107.9 .
N5Z C19Z C18Z 110.0(12) .
N5Z C19Z H19C 109.7 .
C18Z C19Z H19C 109.7 .
N5Z C19Z H19D 109.7 .
C18Z C19Z H19D 109.7 .
H19C C19Z H19D 108.2 .
C20Z N5Z C19Z 112.3(13) .
C20Z N5Z Ag3 103.1(13) .
C19Z N5Z Ag3 119.0(12) .
C20Z N5Z H5ZA 107.3 .
C19Z N5Z H5ZA 107.3 .
Ag3 N5Z H5ZA 107.3 .
N5Z C20Z C21A 110.7(12) .
N5Z C20Z H20C 109.5 .
C21A C20Z H20C 109.5 .
N5Z C20Z H20D 109.5 .
C21A C20Z H20D 109.5 .
H20C C20Z H20D 108.1 .
N1Z C21Z C20A 112.3(11) .
N1Z C21Z H21C 109.1 .
C20A C21Z H21C 109.1 .
N1Z C21Z H21D 109.1 .
C20A C21Z H21D 109.1 .
H21C C21Z H21D 107.9 .
F2A P1A F4A 90.7(8) .
F2A P1A F6A 90.6(8) .
F4A P1A F6A 178.7(10) .
F2A P1A F3A 89.9(7) .
F4A P1A F3A 89.8(8) .
F6A P1A F3A 90.2(8) .
F2A P1A F5A 91.7(8) .
F4A P1A F5A 90.4(8) .
F6A P1A F5A 89.6(7) .
F3A P1A F5A 178.3(10) .
F2A P1A F1A 179.2(10) .
F4A P1A F1A 88.5(7) .
F6A P1A F1A 90.2(8) .
F3A P1A F1A 89.8(7) .
F5A P1A F1A 88.5(7) .
F6Z P1Z F2Z 92.1(7) .
F6Z P1Z F3Z 91.1(8) .
F2Z P1Z F3Z 90.1(7) .
F6Z P1Z F4Z 178.0(9) .
F2Z P1Z F4Z 89.8(7) .
F3Z P1Z F4Z 89.4(7) .
F6Z P1Z F5Z 90.4(7) .
F2Z P1Z F5Z 91.6(8) .
F3Z P1Z F5Z 177.7(9) .
F4Z P1Z F5Z 89.1(7) .
F6Z P1Z F1Z 90.2(7) .
F2Z P1Z F1Z 177.6(9) .
F3Z P1Z F1Z 90.3(7) .
F4Z P1Z F1Z 87.8(7) .
F5Z P1Z F1Z 87.9(7) .
F2B P1B F5B 94.4(7) .
F2B P1B F4B 92.3(7) .
F5B P1B F4B 88.8(7) .
F2B P1B F6B 91.7(7) .
F5B P1B F6B 91.1(7) .
F4B P1B F6B 175.9(9) .
F2B P1B F3B 89.8(7) .
F5B P1B F3B 175.8(9) .
F4B P1B F3B 90.6(7) .
F6B P1B F3B 89.2(7) .
F2B P1B F1B 178.0(8) .
F5B P1B F1B 87.6(7) .
F4B P1B F1B 88.1(7) .
F6B P1B F1B 87.8(7) .
F3B P1B F1B 88.2(7) .
P1B F3B F3B 125.2(13) 2_655
N6A C22A C23A 167(3) .
C22A C23A H23A 108.7 .
C22A C23A H23B 115.0 .
H23A C23A H23B 109.5 .
C22A C23A H23C 104.5 .
H23A C23A H23C 109.5 .
H23B C23A H23C 109.5 .
N6Z C22Z C23Z 161(3) .
C22Z C23Z H23D 104.4 .
C22Z C23Z H23E 113.2 .
H23D C23Z H23E 109.5 .
C22Z C23Z H23F 110.7 .
H23D C23Z H23F 109.5 .
H23E C23Z H23F 109.5 .
N6C C22C C23C 173(5) .
C22C C23C H23G 109.5 .
C22C C23C H23H 109.5 .
H23G C23C H23H 109.5 .
C22C C23C H23I 109.5 .
H23G C23C H23I 109.5 .
H23H C23C H23I 109.5 .
N6X C22X C23X 166(4) .
C22X C23X H23J 109.5 .
C22X C23X H23K 109.5 .
H23J C23X H23K 109.5 .
C22X C23X H23L 109.5 .
H23J C23X H23L 109.5 .
H23K C23X H23L 109.5 .
N6D C22D C23D 173(3) .
C22D C23D H23M 109.5 .
C22D C23D H23N 109.5 .
H23M C23D H23N 109.5 .
C22D C23D H23O 109.5 .
H23M C23D H23O 109.5 .
H23N C23D H23O 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C11A 2.091(16) .
Ag1 C11Z 2.105(17) .
Ag1 Ag2 3.094(8) .
Ag1 Ag3 3.096(8) .
Ag2 C1A 2.00(2) .
Ag2 N5A 2.227(15) .
Ag2 Ag3 3.195(3) .
N1A C1A 1.363(12) .
N1A C3A 1.390(12) .
N1A C21A 1.464(12) .
C1A N2A 1.364(12) .
N2A C2A 1.403(12) .
N2A C8A 1.451(12) .
C2A C3A 1.360(15) .
C2A C7A 1.405(13) .
C7A C6A 1.389(14) .
C7A H7AA 0.9500 .
C6A C5A 1.408(17) .
C6A H6AA 0.9500 .
C5A C4A 1.368(14) .
C5A H5AB 0.9500 .
C4A C3A 1.395(13) .
C4A H4AA 0.9500 .
C8A C9A 1.528(16) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A C10A 1.537(14) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A N3A 1.457(12) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
N3A C11A 1.375(12) .
N3A C13A 1.387(13) .
C11A N4A 1.358(13) .
N4A C12A 1.394(12) .
N4A C18A 1.460(12) .
C12A C13A 1.367(15) .
C12A C17A 1.387(14) .
C17A C16A 1.365(14) .
C17A H17A 0.9500 .
C16A C15A 1.415(17) .
C16A H16A 0.9500 .
C15A C14A 1.380(15) .
C15A H15A 0.9500 .
C14A C13A 1.399(13) .
C14A H14A 0.9500 .
C18A C19A 1.538(14) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C19A N5A 1.501(15) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
N5A C20A 1.514(16) .
N5A H5AA 1.0000 .
C20A C21Z 1.547(14) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C20Z 1.544(15) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
Ag3 N5Z 2.194(16) .
Ag3 C1Z 2.22(2) .
N1Z C1Z 1.366(12) .
N1Z C3Z 1.392(12) .
N1Z C21Z 1.453(12) .
C1Z N2Z 1.360(12) .
N2Z C2Z 1.400(12) .
N2Z C8Z 1.455(12) .
C2Z C3Z 1.357(15) .
C2Z C7Z 1.401(13) .
C7Z C6Z 1.385(14) .
C7Z H7ZA 0.9500 .
C6Z C5Z 1.412(17) .
C6Z H6ZA 0.9500 .
C5Z C4Z 1.386(14) .
C5Z H5ZB 0.9500 .
C4Z C3Z 1.397(13) .
C4Z H4ZA 0.9500 .
C8Z C9Z 1.530(16) .
C8Z H8ZA 0.9900 .
C8Z H8ZB 0.9900 .
C9Z C10Z 1.530(15) .
C9Z H9ZA 0.9900 .
C9Z H9ZB 0.9900 .
C10Z N3Z 1.459(12) .
C10Z H10C 0.9900 .
C10Z H10D 0.9900 .
N3Z C11Z 1.374(12) .
N3Z C13Z 1.386(13) .
C11Z N4Z 1.357(13) .
N4Z C12Z 1.388(12) .
N4Z C18Z 1.457(12) .
C12Z C13Z 1.368(15) .
C12Z C17Z 1.387(14) .
C17Z C16Z 1.372(14) .
C17Z H17B 0.9500 .
C16Z C15Z 1.404(17) .
C16Z H16B 0.9500 .
C15Z C14Z 1.384(15) .
C15Z H15B 0.9500 .
C14Z C13Z 1.405(14) .
C14Z H14B 0.9500 .
C18Z C19Z 1.538(15) .
C18Z H18C 0.9900 .
C18Z H18D 0.9900 .
C19Z N5Z 1.484(15) .
C19Z H19C 0.9900 .
C19Z H19D 0.9900 .
N5Z C20Z 1.462(15) .
N5Z H5ZA 1.0000 .
C20Z H20C 0.9900 .
C20Z H20D 0.9900 .
C21Z H21C 0.9900 .
C21Z H21D 0.9900 .
P1A F2A 1.536(12) .
P1A F4A 1.542(12) .
P1A F6A 1.543(12) .
P1A F3A 1.558(12) .
P1A F5A 1.559(12) .
P1A F1A 1.578(11) .
P1Z F6Z 1.525(11) .
P1Z F2Z 1.538(11) .
P1Z F3Z 1.556(12) .
P1Z F4Z 1.557(12) .
P1Z F5Z 1.566(12) .
P1Z F1Z 1.582(11) .
P1B F2B 1.493(10) .
P1B F5B 1.528(11) .
P1B F4B 1.541(11) .
P1B F6B 1.550(11) .
P1B F3B 1.566(11) .
P1B F1B 1.574(11) .
F3B F3B 1.71(3) 2_655
N6A C22A 1.106(15) .
C22A C23A 1.422(16) .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
N6Z C22Z 1.136(15) .
C22Z C23Z 1.499(16) .
C23Z H23D 0.9800 .
C23Z H23E 0.9800 .
C23Z H23F 0.9800 .
N6C C22C 1.133(17) .
C22C C23C 1.467(17) .
C23C H23G 0.9800 .
C23C H23H 0.9800 .
C23C H23I 0.9800 .
N6X C22X 1.152(17) .
C22X C23X 1.476(17) .
C23X H23J 0.9800 .
C23X H23K 0.9800 .
C23X H23L 0.9800 .
N6D C22D 1.119(13) .
C22D C23D 1.455(14) .
C23D H23M 0.9800 .
C23D H23N 0.9800 .
C23D H23O 0.9800 .
