#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:41:39 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567110.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_1567110
loop_
_publ_author_name
'Li, Cui-Cui'
'Zhang, Siqi'
'Tang, Jian'
'Jian, Ruijun'
'Xia, Yu'
'Zhao, Liang'
_publ_section_title
;
 Pyridine dicarbanion-bonded Ag₁₃ organometallic nanoclusters:
 synthesis and on-surface oxidative coupling reaction.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8095
_journal_page_last               8103
_journal_paper_doi               10.1039/d2sc00989g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C48 H50 Ag N16, 3(C F3 O3 S)'
_chemical_formula_sum            'C51 H50 Ag F9 N16 O9 S3'
_chemical_formula_weight         1406.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.122(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6223(2)
_cell_length_b                   29.4112(4)
_cell_length_c                   17.5734(3)
_cell_measurement_reflns_used    13265
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.6380
_cell_measurement_theta_min      4.5690
_cell_volume                     6567.72(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  17.00   1.00    7.50    --  -41.81  38.00   0.00   80
  2  ω    -65.00   9.00   1.00    7.50    --  -41.81  38.00-120.00   74
  3  ω     61.00  94.00   1.00    7.50    --   41.81-125.00-150.00   33
  4  ω      1.00  65.00   1.00    7.50    --   41.81 -77.00 -30.00   64
  5  ω    111.00 175.00   1.00   30.91    --  107.37  77.00  60.00   64
  6  ω     34.00 100.00   1.00   30.91    --  107.37 -95.00 150.00   66
  7  ω    105.00 159.00   1.00   30.91    --  107.37  77.00-180.00   54
  8  ω     28.00  63.00   1.00   30.91    --  107.37 -95.00 120.00   35
  9  ω    103.00 175.00   1.00   30.91    --  107.37  77.00-150.00   72
 10  ω     34.00 116.00   1.00   30.91    --  107.37 -45.00 150.00   82
 11  ω     38.00 104.00   1.00   30.91    --  107.37 -95.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1090843000
_diffrn_orient_matrix_UB_12      0.0210638000
_diffrn_orient_matrix_UB_13      0.0456203000
_diffrn_orient_matrix_UB_21      0.0510798000
_diffrn_orient_matrix_UB_22      -0.0472278000
_diffrn_orient_matrix_UB_23      0.0058037000
_diffrn_orient_matrix_UB_31      0.0141831000
_diffrn_orient_matrix_UB_32      0.0083597000
_diffrn_orient_matrix_UB_33      -0.0819273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26666
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.322
_diffrn_reflns_theta_min         4.038
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12564
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1058P)²+5.1946P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10845
_reflns_number_total             12564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00989g2.cif
_cod_data_source_block           20220419-t-49-rt_auto
_cod_depositor_comments
'Adding full bibliography for 1567108--1567115.cif.'
_cod_database_code               1567110
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Ag S F'
_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_max   0.734
_shelx_estimated_absorpt_t_min   0.425
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S004 \\sim O029 \\sim O02J \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00K(H00K), C00O(H00O), C00Z(H00Z), C011(H011), C015(H015),
 C016(H016), C01C(H01M), C01D(H01N), C01E(H01O), C01F(H01P), C01H(H01Q),
 C01I(H01R), C01L(H01S), C01M(H01T), C01N(H01U), C01O(H01V), C01P(H01W),
 C01R(H01X), C01S(H01Y), C01T(H01Z), C01U(H01), C01W(H0AA), C01X(H1AA),
 C01Y(H2AA), C021(H021)
3.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01Z(H3AA,H,HA), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C024(H02G,H02H,H02I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.613
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag01 Ag 0.54974(2) 0.13062(2) 0.16036(2) 0.04215(10) Uani 1 1 d . . . . .
S002 S 1.15751(8) 0.31679(4) 0.94406(6) 0.0569(2) Uani 1 1 d . . . . .
S003 S 0.72591(9) 0.20938(5) 0.61952(7) 0.0694(3) Uani 1 1 d . . . . .
S004 S 0.88789(10) 0.50349(5) 0.73560(9) 0.0726(3) Uani 1 1 d . U . . .
N005 N 0.3823(2) 0.18291(11) 0.04420(17) 0.0444(6) Uani 1 1 d . . . . .
N006 N 0.6653(2) 0.14459(9) 0.39722(16) 0.0384(6) Uani 1 1 d . . . . .
N007 N 0.4924(2) 0.06163(10) 0.38431(17) 0.0425(6) Uani 1 1 d . . . . .
N008 N 0.5080(2) 0.18133(10) 0.32822(17) 0.0397(6) Uani 1 1 d . . . . .
N009 N 0.4918(3) 0.05511(11) 0.25329(18) 0.0456(6) Uani 1 1 d . . . . .
N00A N 0.4352(2) 0.18041(9) 0.18526(16) 0.0370(5) Uani 1 1 d . . . . .
N00B N 0.6720(2) 0.08713(10) 0.50780(17) 0.0423(6) Uani 1 1 d . . . . .
H00B H 0.6357 0.1045 0.4664 0.051 Uiso 1 1 calc R . . . .
N00C N 0.4706(2) 0.05965(9) 0.11622(17) 0.0418(6) Uani 1 1 d . . . . .
N00D N 0.4706(3) 0.06483(11) -0.01643(17) 0.0484(7) Uani 1 1 d . . . . .
N00E N 0.3132(3) 0.17206(11) -0.09571(18) 0.0484(7) Uani 1 1 d . . . . .
N00F N 0.5483(3) 0.12597(11) -0.05388(19) 0.0496(7) Uani 1 1 d . . . . .
N00G N 0.8226(3) 0.11162(12) 0.48458(19) 0.0501(7) Uani 1 1 d . . . . .
N00H N 0.5110(3) 0.06955(11) 0.52030(18) 0.0500(7) Uani 1 1 d . . . . .
F00I F 0.9893(2) 0.28105(16) 0.8398(2) 0.1063(14) Uani 1 1 d . . . . .
N00J N 0.2522(3) 0.16484(14) -0.23847(19) 0.0632(10) Uani 1 1 d . . . . .
N00K N 0.4337(3) 0.17697(13) -0.18206(19) 0.0578(9) Uani 1 1 d . . . . .
H00K H 0.4266 0.1774 -0.1342 0.069 Uiso 1 1 calc R . . . .
C00L C 0.6104(3) 0.17047(11) 0.33268(19) 0.0378(6) Uani 1 1 d . . . . .
O00M O 1.2660(3) 0.30982(16) 0.9598(3) 0.0903(12) Uani 1 1 d . . . . .
N00N N 0.6149(3) 0.18519(14) -0.1083(2) 0.0622(9) Uani 1 1 d . . . . .
C00O C 0.6559(3) 0.18713(12) 0.2790(2) 0.0452(7) Uani 1 1 d . . . . .
H00O H 0.6164 0.2048 0.2329 0.054 Uiso 1 1 calc R . . . .
C00P C 0.4465(3) 0.07299(12) 0.4375(2) 0.0459(8) Uani 1 1 d . . . . .
C00Q C 0.7668(3) 0.13640(12) 0.4132(2) 0.0434(7) Uani 1 1 d . . . . .
C00R C 0.4363(3) 0.04050(12) 0.1715(2) 0.0459(8) Uani 1 1 d . . . . .
C00S C 0.3573(3) 0.19101(12) 0.1154(2) 0.0436(7) Uani 1 1 d . . . . .
C00T C 0.5547(3) 0.09564(13) 0.0039(2) 0.0463(8) Uani 1 1 d . . . . .
C00U C 0.4366(3) 0.06498(12) 0.3045(2) 0.0440(7) Uani 1 1 d . . . . .
O00V O 1.1229(4) 0.30033(16) 1.0069(2) 0.0863(11) Uani 1 1 d . . . . .
C00W C 0.6182(3) 0.06320(12) 0.5461(2) 0.0475(8) Uani 1 1 d . . . . .
O00X O 1.1162(4) 0.36032(15) 0.9168(3) 0.0994(14) Uani 1 1 d . . . . .
O00Y O 0.6820(4) 0.16634(17) 0.6183(4) 0.1131(17) Uani 1 1 d . . . . .
C00Z C 0.6419(3) 0.09414(13) 0.0777(2) 0.0471(8) Uani 1 1 d . . . . .
H00Z H 0.6470 0.0719 0.1181 0.056 Uiso 1 1 calc R . . . .
C010 C 0.4489(3) 0.21908(14) 0.0299(2) 0.0492(8) Uani 1 1 d . . . . .
H01A H 0.4052 0.2455 0.0052 0.074 Uiso 1 1 calc GR . . . .
H01B H 0.4829 0.2078 -0.0069 0.074 Uiso 1 1 calc GR . . . .
H01C H 0.5028 0.2280 0.0820 0.074 Uiso 1 1 calc GR . . . .
C011 C 0.3430(4) 0.08696(15) 0.4136(3) 0.0580(10) Uani 1 1 d . . . . .
H011 H 0.3120 0.0942 0.4526 0.070 Uiso 1 1 calc R . . . .
C012 C 0.7769(3) 0.08607(12) 0.5289(2) 0.0459(7) Uani 1 1 d . . . . .
C013 C 0.3069(3) 0.16244(13) -0.0228(2) 0.0479(8) Uani 1 1 d . . . . .
C014 C 0.4299(3) 0.04626(12) 0.0387(2) 0.0448(8) Uani 1 1 d . . . . .
C015 C 0.3291(3) 0.20826(14) 0.2582(2) 0.0502(8) Uani 1 1 d . . . . .
H015 H 0.3199 0.2136 0.3085 0.060 Uiso 1 1 calc R . . . .
C016 C 0.3459(3) 0.01521(14) 0.0123(2) 0.0564(10) Uani 1 1 d . . . . .
H016 H 0.3136 0.0073 -0.0437 0.068 Uiso 1 1 calc R . . . .
C017 C 0.4243(3) 0.19036(10) 0.2566(2) 0.0374(6) Uani 1 1 d . . . . .
C018 C 0.4151(4) 0.05414(15) -0.1040(2) 0.0591(11) Uani 1 1 d . . . . .
H01D H 0.3424 0.0652 -0.1213 0.089 Uiso 1 1 calc GR . . . .
H01E H 0.4149 0.0212 -0.1121 0.089 Uiso 1 1 calc GR . . . .
H01F H 0.4512 0.0690 -0.1364 0.089 Uiso 1 1 calc GR . . . .
C019 C 0.6005(3) 0.04033(14) 0.2885(2) 0.0491(8) Uani 1 1 d . . . . .
H01G H 0.6039 0.0108 0.3152 0.074 Uiso 1 1 calc GR . . . .
H01H H 0.6414 0.0627 0.3287 0.074 Uiso 1 1 calc GR . . . .
H01I H 0.6298 0.0374 0.2453 0.074 Uiso 1 1 calc GR . . . .
C01A C 0.4907(3) 0.18904(14) 0.4049(2) 0.0493(8) Uani 1 1 d . . . . .
H01J H 0.5557 0.1825 0.4511 0.074 Uiso 1 1 calc GR . . . .
H01K H 0.4344 0.1690 0.4073 0.074 Uiso 1 1 calc GR . . . .
H01L H 0.4705 0.2208 0.4077 0.074 Uiso 1 1 calc GR . . . .
C01B C 0.3454(4) 0.17209(16) -0.2483(2) 0.0624(12) Uani 1 1 d . . . . .
C01C C 0.2639(4) 0.21008(16) 0.1124(2) 0.0572(10) Uani 1 1 d . . . . .
H01M H 0.2105 0.2177 0.0618 0.069 Uiso 1 1 calc R . . . .
C01D C 0.2334(4) 0.13163(14) -0.0149(3) 0.0557(9) Uani 1 1 d . . . . .
H01N H 0.2326 0.1237 0.0373 0.067 Uiso 1 1 calc R . . . .
C01E C 0.2860(4) 0.09009(16) 0.3308(3) 0.0602(10) Uani 1 1 d . . . . .
H01O H 0.2145 0.0994 0.3122 0.072 Uiso 1 1 calc R . . . .
C01F C 0.7617(3) 0.17691(14) 0.2951(3) 0.0531(9) Uani 1 1 d . . . . .
H01P H 0.7946 0.1875 0.2591 0.064 Uiso 1 1 calc R . . . .
C01G C 0.2427(3) 0.15293(15) -0.1628(2) 0.0559(10) Uani 1 1 d . . . . .
C01H C 0.8188(3) 0.15173(14) 0.3624(3) 0.0520(8) Uani 1 1 d . . . . .
H01Q H 0.8910 0.1450 0.3740 0.062 Uiso 1 1 calc R . . . .
C01I C 0.3331(3) 0.07967(15) 0.2745(2) 0.0545(9) Uani 1 1 d . . . . .
H01R H 0.2955 0.0825 0.2176 0.065 Uiso 1 1 calc R . . . .
F01J F 0.9243(6) 0.41574(14) 0.7568(3) 0.143(2) Uani 1 1 d . . . . .
C01K C 0.6246(3) 0.15593(15) -0.0424(2) 0.0549(10) Uani 1 1 d . . . . .
C01L C 0.6759(4) 0.03574(14) 0.6114(2) 0.0591(11) Uani 1 1 d . . . . .
H01S H 0.6413 0.0181 0.6395 0.071 Uiso 1 1 calc R . . . .
C01M C 0.3589(4) 0.00788(17) 0.1510(3) 0.0666(12) Uani 1 1 d . . . . .
H01T H 0.3385 -0.0065 0.1915 0.080 Uiso 1 1 calc R . . . .
C01N C 0.1617(4) 0.11304(17) -0.0852(3) 0.0660(11) Uani 1 1 d . . . . .
H01U H 0.1099 0.0924 -0.0815 0.079 Uiso 1 1 calc R . . . .
C01O C 0.2506(4) 0.21773(17) 0.1860(3) 0.0621(11) Uani 1 1 d . . . . .
H01V H 0.1858 0.2297 0.1859 0.074 Uiso 1 1 calc R . . . .
C01P C 0.7115(4) 0.15862(18) 0.0295(3) 0.0640(11) Uani 1 1 d . . . . .
H01W H 0.7631 0.1817 0.0376 0.077 Uiso 1 1 calc R . . . .
C01Q C 0.5322(4) 0.18132(16) -0.1825(3) 0.0622(11) Uani 1 1 d . . . . .
C01R C 0.1648(4) 0.12411(17) -0.1603(3) 0.0646(11) Uani 1 1 d . . . . .
H01X H 0.1145 0.1121 -0.2090 0.078 Uiso 1 1 calc R . . . .
C01S C 0.3567(5) 0.17500(19) -0.3250(3) 0.0748(15) Uani 1 1 d . . . . .
H01Y H 0.2970 0.1730 -0.3741 0.090 Uiso 1 1 calc R . . . .
C01T C 0.7198(3) 0.12646(16) 0.0888(3) 0.0576(10) Uani 1 1 d . . . . .
H01Z H 0.7798 0.1265 0.1378 0.069 Uiso 1 1 calc R . . . .
C01U C 0.3121(4) -0.00325(17) 0.0699(3) 0.0684(12) Uani 1 1 d . . . . .
H01 H 0.2552 -0.0242 0.0536 0.082 Uiso 1 1 calc R . . . .
O01V O 0.6956(5) 0.2430(2) 0.6601(5) 0.150(3) Uani 1 1 d . . . . .
C01W C 0.8354(4) 0.05830(15) 0.5942(3) 0.0608(10) Uani 1 1 d . . . . .
H0AA H 0.9097 0.0560 0.6103 0.073 Uiso 1 1 calc R . . . .
C01X C 0.5437(5) 0.18383(19) -0.2578(3) 0.0737(14) Uani 1 1 d . . . . .
H1AA H 0.6112 0.1876 -0.2615 0.088 Uiso 1 1 calc R . . . .
C01Y C 0.4546(5) 0.1808(2) -0.3270(3) 0.0792(16) Uani 1 1 d . . . . .
H2AA H 0.4620 0.1828 -0.3786 0.095 Uiso 1 1 calc R . . . .
C01Z C 0.9377(4) 0.1141(2) 0.5142(3) 0.0763(14) Uani 1 1 d . . . . .
H3AA H 0.9645 0.0916 0.4855 0.114 Uiso 1 1 calc GR . . . .
H H 0.9663 0.1078 0.5729 0.114 Uiso 1 1 calc GR . . . .
HA H 0.9592 0.1446 0.5041 0.114 Uiso 1 1 calc GR . . . .
F020 F 1.1196(4) 0.2362(2) 0.8818(5) 0.215(5) Uani 1 1 d . . . . .
C021 C 0.7821(4) 0.03443(16) 0.6343(3) 0.0666(12) Uani 1 1 d . . . . .
H021 H 0.8212 0.0163 0.6799 0.080 Uiso 1 1 calc R . . . .
C022 C 0.7083(5) 0.2112(2) -0.1058(3) 0.0801(15) Uani 1 1 d . . . . .
H02A H 0.7319 0.2304 -0.0569 0.120 Uiso 1 1 calc GR . . . .
H02B H 0.6904 0.2304 -0.1545 0.120 Uiso 1 1 calc GR . . . .
H02C H 0.7648 0.1902 -0.1042 0.120 Uiso 1 1 calc GR . . . .
C023 C 0.4611(5) 0.0640(2) 0.5815(3) 0.0711(13) Uani 1 1 d . . . . .
H02D H 0.3940 0.0805 0.5636 0.107 Uiso 1 1 calc GR . . . .
H02E H 0.5076 0.0763 0.6339 0.107 Uiso 1 1 calc GR . . . .
H02F H 0.4483 0.0317 0.5876 0.107 Uiso 1 1 calc GR . . . .
C024 C 0.1560(4) 0.1603(2) -0.3122(3) 0.0780(15) Uani 1 1 d . . . . .
H02G H 0.1591 0.1819 -0.3538 0.117 Uiso 1 1 calc GR . . . .
H02H H 0.0941 0.1669 -0.2982 0.117 Uiso 1 1 calc GR . . . .
H02I H 0.1512 0.1293 -0.3334 0.117 Uiso 1 1 calc GR . . . .
F025 F 0.9153(4) 0.2382(4) 0.6808(5) 0.230(5) Uani 1 1 d . . . . .
F026 F 1.1149(4) 0.2902(4) 0.7982(3) 0.245(5) Uani 1 1 d . . . . .
F028 F 0.9025(5) 0.1626(3) 0.6808(5) 0.176(3) Uani 1 1 d . . . . .
O029 O 0.9152(6) 0.53866(16) 0.7906(4) 0.160(3) Uani 1 1 d . U . . .
C02A C 1.0923(4) 0.2804(3) 0.8596(4) 0.114(3) Uani 1 1 d . . . . .
F02B F 0.8569(7) 0.1981(3) 0.7678(3) 0.169(3) Uani 1 1 d . . . . .
C02C C 0.9472(6) 0.4534(2) 0.7959(4) 0.094(2) Uani 1 1 d . . . . .
F02D F 0.9199(13) 0.4510(2) 0.8549(3) 0.301(9) Uani 1 1 d . . . . .
O02E O 0.7323(10) 0.2174(4) 0.5423(3) 0.234(6) Uani 1 1 d . . . . .
F02F F 1.0428(6) 0.4550(2) 0.8223(11) 0.347(10) Uani 1 1 d . . . . .
C02G C 0.8678(9) 0.1986(3) 0.6971(6) 0.121(3) Uani 1 1 d . . . . .
O02J O 0.9574(9) 0.5107(3) 0.6958(7) 0.201(4) Uani 1 1 d . U . . .
O1 O 0.7884(5) 0.4931(2) 0.7011(5) 0.182(4) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N00A Ag01 N00C 111.56(10) . . ?
N00A Ag01 C00O 70.47(11) . . ?
N00A Ag01 C00Z 155.55(10) . . ?
N00C Ag01 C00O 150.72(10) . . ?
N00C Ag01 C00Z 72.00(13) . . ?
C00Z Ag01 C00O 118.95(12) . . ?
O00M S002 O00V 114.2(3) . . ?
O00M S002 C02A 104.3(3) . . ?
O00V S002 C02A 103.5(4) . . ?
O00X S002 O00M 117.3(3) . . ?
O00X S002 O00V 111.5(3) . . ?
O00X S002 C02A 104.1(4) . . ?
O00Y S003 O02E 108.2(4) . . ?
O00Y S003 C02G 100.1(4) . . ?
O01V S003 O00Y 117.1(4) . . ?
O01V S003 O02E 121.0(7) . . ?
O01V S003 C02G 99.3(4) . . ?
O02E S003 C02G 108.1(6) . . ?
O029 S004 C02C 104.4(3) . . ?
O029 S004 O02J 100.3(7) . . ?
O02J S004 C02C 100.2(5) . . ?
O1 S004 O029 118.4(6) . . ?
O1 S004 C02C 104.5(4) . . ?
O1 S004 O02J 126.0(7) . . ?
C00S N005 C010 112.5(3) . . ?
C013 N005 C00S 118.5(3) . . ?
C013 N005 C010 118.7(3) . . ?
C00Q N006 C00L 120.0(3) . . ?
C00U N007 C00P 118.8(3) . . ?
C00L N008 C01A 117.9(3) . . ?
C017 N008 C00L 124.7(3) . . ?
C017 N008 C01A 116.9(3) . . ?
C00R N009 C019 115.3(3) . . ?
C00U N009 C00R 119.9(3) . . ?
C00U N009 C019 119.5(3) . . ?
C00S N00A Ag01 110.1(2) . . ?
C00S N00A C017 119.0(3) . . ?
C017 N00A Ag01 128.8(2) . . ?
C00W N00B H00B 117.9 . . ?
C012 N00B H00B 117.9 . . ?
C012 N00B C00W 124.2(3) . . ?
C00R N00C Ag01 111.8(2) . . ?
C014 N00C Ag01 124.9(2) . . ?
C014 N00C C00R 119.4(3) . . ?
C00T N00D C018 117.8(3) . . ?
C014 N00D C00T 124.8(3) . . ?
C014 N00D C018 117.2(3) . . ?
C013 N00E C01G 118.4(4) . . ?
C01K N00F C00T 119.9(3) . . ?
C00Q N00G C01Z 117.0(4) . . ?
C012 N00G C00Q 125.0(3) . . ?
C012 N00G C01Z 118.0(4) . . ?
C00P N00H C023 118.8(4) . . ?
C00W N00H C00P 122.9(3) . . ?
C00W N00H C023 117.3(3) . . ?
C01B N00J C01G 124.1(3) . . ?
C01B N00J C024 118.4(4) . . ?
C01G N00J C024 116.5(4) . . ?
C01B N00K H00K 117.1 . . ?
C01B N00K C01Q 125.8(4) . . ?
C01Q N00K H00K 117.1 . . ?
N006 C00L N008 114.5(3) . . ?
N006 C00L C00O 121.4(3) . . ?
C00O C00L N008 123.9(3) . . ?
C01K N00N C022 118.0(4) . . ?
C01Q N00N C01K 121.7(4) . . ?
C01Q N00N C022 118.1(4) . . ?
Ag01 C00O H00O 72.1 . . ?
C00L C00O Ag01 93.6(2) . . ?
C00L C00O H00O 121.1 . . ?
C00L C00O C01F 117.8(3) . . ?
C01F C00O Ag01 104.8(3) . . ?
C01F C00O H00O 121.1 . . ?
N007 C00P N00H 115.4(3) . . ?
N007 C00P C011 122.9(4) . . ?
C011 C00P N00H 121.7(3) . . ?
N006 C00Q N00G 117.9(3) . . ?
N006 C00Q C01H 122.3(3) . . ?
C01H C00Q N00G 119.9(3) . . ?
N00C C00R N009 113.9(3) . . ?
N00C C00R C01M 122.5(3) . . ?
C01M C00R N009 123.5(4) . . ?
N00A C00S N005 113.7(3) . . ?
N00A C00S C01C 123.3(3) . . ?
C01C C00S N005 122.9(3) . . ?
N00D C00T C00Z 123.7(3) . . ?
N00F C00T N00D 114.6(3) . . ?
N00F C00T C00Z 121.6(4) . . ?
N007 C00U N009 115.3(3) . . ?
N007 C00U C01I 122.5(3) . . ?
C01I C00U N009 122.1(3) . . ?
N00B C00W N00H 117.7(3) . . ?
N00B C00W C01L 117.7(4) . . ?
N00H C00W C01L 124.6(4) . . ?
Ag01 C00Z H00Z 77.1 . . ?
C00T C00Z Ag01 95.1(2) . . ?
C00T C00Z H00Z 121.4 . . ?
C01T C00Z Ag01 98.3(3) . . ?
C01T C00Z C00T 117.2(3) . . ?
C01T C00Z H00Z 121.4 . . ?
N005 C010 H01A 109.5 . . ?
N005 C010 H01B 109.5 . . ?
N005 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 H011 121.2 . . ?
C00P C011 C01E 117.7(4) . . ?
C01E C011 H011 121.2 . . ?
N00B C012 N00G 118.9(3) . . ?
N00B C012 C01W 118.4(4) . . ?
N00G C012 C01W 122.7(4) . . ?
N005 C013 C01D 122.4(3) . . ?
N00E C013 N005 115.8(4) . . ?
N00E C013 C01D 121.8(4) . . ?
N00C C014 N00D 118.2(3) . . ?
N00C C014 C016 121.3(4) . . ?
N00D C014 C016 120.5(3) . . ?
C017 C015 H015 120.8 . . ?
C01O C015 H015 120.8 . . ?
C01O C015 C017 118.5(3) . . ?
C014 C016 H016 121.2 . . ?
C01U C016 C014 117.7(4) . . ?
C01U C016 H016 121.2 . . ?
N008 C017 C015 121.1(3) . . ?
N00A C017 N008 118.2(3) . . ?
N00A C017 C015 120.7(3) . . ?
N00D C018 H01D 109.5 . . ?
N00D C018 H01E 109.5 . . ?
N00D C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
N009 C019 H01G 109.5 . . ?
N009 C019 H01H 109.5 . . ?
N009 C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
N008 C01A H01J 109.5 . . ?
N008 C01A H01K 109.5 . . ?
N008 C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
N00J C01B C01S 123.9(4) . . ?
N00K C01B N00J 119.4(4) . . ?
N00K C01B C01S 116.7(5) . . ?
C00S C01C H01M 121.3 . . ?
C00S C01C C01O 117.4(4) . . ?
C01O C01C H01M 121.3 . . ?
C013 C01D H01N 121.0 . . ?
C01N C01D C013 118.0(4) . . ?
C01N C01D H01N 121.0 . . ?
C011 C01E H01O 119.8 . . ?
C011 C01E C01I 120.3(4) . . ?
C01I C01E H01O 119.8 . . ?
C00O C01F H01P 119.6 . . ?
C01H C01F C00O 120.9(4) . . ?
C01H C01F H01P 119.6 . . ?
N00E C01G N00J 116.0(4) . . ?
N00E C01G C01R 123.2(4) . . ?
C01R C01G N00J 120.8(4) . . ?
C00Q C01H H01Q 121.2 . . ?
C01F C01H C00Q 117.5(4) . . ?
C01F C01H H01Q 121.2 . . ?
C00U C01I C01E 117.7(4) . . ?
C00U C01I H01R 121.1 . . ?
C01E C01I H01R 121.1 . . ?
N00F C01K N00N 116.5(4) . . ?
N00F C01K C01P 122.9(4) . . ?
C01P C01K N00N 120.6(4) . . ?
C00W C01L H01S 120.4 . . ?
C021 C01L C00W 119.1(4) . . ?
C021 C01L H01S 120.4 . . ?
C00R C01M H01T 121.2 . . ?
C00R C01M C01U 117.6(4) . . ?
C01U C01M H01T 121.2 . . ?
C01D C01N H01U 119.7 . . ?
C01R C01N C01D 120.6(5) . . ?
C01R C01N H01U 119.7 . . ?
C015 C01O C01C 120.9(4) . . ?
C015 C01O H01V 119.6 . . ?
C01C C01O H01V 119.6 . . ?
C01K C01P H01W 121.3 . . ?
C01T C01P C01K 117.3(5) . . ?
C01T C01P H01W 121.3 . . ?
N00K C01Q N00N 118.3(3) . . ?
N00K C01Q C01X 117.6(5) . . ?
N00N C01Q C01X 124.0(5) . . ?
C01G C01R C01N 117.9(4) . . ?
C01G C01R H01X 121.1 . . ?
C01N C01R H01X 121.1 . . ?
C01B C01S H01Y 120.7 . . ?
C01Y C01S C01B 118.5(5) . . ?
C01Y C01S H01Y 120.7 . . ?
C00Z C01T H01Z 119.6 . . ?
C01P C01T C00Z 120.9(4) . . ?
C01P C01T H01Z 119.6 . . ?
C016 C01U C01M 121.3(4) . . ?
C016 C01U H01 119.3 . . ?
C01M C01U H01 119.3 . . ?
C012 C01W H0AA 121.0 . . ?
C021 C01W C012 118.0(4) . . ?
C021 C01W H0AA 121.0 . . ?
C01Q C01X H1AA 120.9 . . ?
C01Y C01X C01Q 118.1(5) . . ?
C01Y C01X H1AA 120.9 . . ?
C01S C01Y C01X 123.1(4) . . ?
C01S C01Y H2AA 118.4 . . ?
C01X C01Y H2AA 118.4 . . ?
N00G C01Z H3AA 109.5 . . ?
N00G C01Z H 109.5 . . ?
N00G C01Z HA 109.5 . . ?
H3AA C01Z H 109.5 . . ?
H3AA C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C01L C021 C01W 122.5(4) . . ?
C01L C021 H021 118.7 . . ?
C01W C021 H021 118.7 . . ?
N00N C022 H02A 109.5 . . ?
N00N C022 H02B 109.5 . . ?
N00N C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
N00H C023 H02D 109.5 . . ?
N00H C023 H02E 109.5 . . ?
N00H C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
N00J C024 H02G 109.5 . . ?
N00J C024 H02H 109.5 . . ?
N00J C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
F00I C02A S002 112.0(3) . . ?
F00I C02A F020 104.1(8) . . ?
F020 C02A S002 109.3(5) . . ?
F026 C02A S002 111.9(8) . . ?
F026 C02A F00I 109.7(6) . . ?
F026 C02A F020 109.7(7) . . ?
F01J C02C S004 114.6(5) . . ?
F02D C02C S004 109.5(7) . . ?
F02D C02C F01J 108.3(7) . . ?
F02F C02C S004 112.4(6) . . ?
F02F C02C F01J 104.8(10) . . ?
F02F C02C F02D 106.9(11) . . ?
F025 C02G S003 97.8(7) . . ?
F028 C02G S003 110.1(7) . . ?
F028 C02G F025 114.7(9) . . ?
F028 C02G F02B 113.3(10) . . ?
F02B C02G S003 104.1(7) . . ?
F02B C02G F025 115.0(7) . . ?
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
Ag01 N00A 2.294(3) . ?
Ag01 N00C 2.349(3) . ?
Ag01 C00O 2.651(4) . ?
Ag01 C00Z 2.481(3) . ?
S002 O00M 1.417(4) . ?
S002 O00V 1.433(4) . ?
S002 O00X 1.411(4) . ?
S002 C02A 1.786(6) . ?
S003 O00Y 1.397(5) . ?
S003 O01V 1.367(4) . ?
S003 O02E 1.412(7) . ?
S003 C02G 1.948(12) . ?
S004 O029 1.373(6) . ?
S004 C02C 1.824(6) . ?
S004 O02J 1.381(8) . ?
S004 O1 1.306(6) . ?
N005 C00S 1.432(4) . ?
N005 C010 1.477(5) . ?
N005 C013 1.390(5) . ?
N006 C00L 1.347(4) . ?
N006 C00Q 1.329(5) . ?
N007 C00P 1.341(5) . ?
N007 C00U 1.337(5) . ?
N008 C00L 1.404(4) . ?
N008 C017 1.386(4) . ?
N008 C01A 1.468(4) . ?
N009 C00R 1.428(4) . ?
N009 C00U 1.395(5) . ?
N009 C019 1.451(5) . ?
N00A C00S 1.338(5) . ?
N00A C017 1.347(4) . ?
N00B H00B 0.8800 . ?
N00B C00W 1.357(5) . ?
N00B C012 1.340(5) . ?
N00C C00R 1.344(5) . ?
N00C C014 1.332(4) . ?
N00D C00T 1.402(6) . ?
N00D C014 1.390(5) . ?
N00D C018 1.483(4) . ?
N00E C013 1.345(5) . ?
N00E C01G 1.346(5) . ?
N00F C00T 1.331(5) . ?
N00F C01K 1.321(6) . ?
N00G C00Q 1.413(5) . ?
N00G C012 1.382(5) . ?
N00G C01Z 1.465(5) . ?
N00H C00P 1.406(5) . ?
N00H C00W 1.377(6) . ?
N00H C023 1.474(5) . ?
F00I C02A 1.318(7) . ?
N00J C01B 1.359(7) . ?
N00J C01G 1.426(6) . ?
N00J C024 1.480(6) . ?
N00K H00K 0.8800 . ?
N00K C01B 1.347(6) . ?
N00K C01Q 1.350(6) . ?
C00L C00O 1.392(5) . ?
N00N C01K 1.410(5) . ?
N00N C01Q 1.388(6) . ?
N00N C022 1.472(7) . ?
C00O H00O 0.9500 . ?
C00O C01F 1.398(5) . ?
C00P C011 1.380(6) . ?
C00Q C01H 1.400(5) . ?
C00R C01M 1.374(6) . ?
C00S C01C 1.373(5) . ?
C00T C00Z 1.408(5) . ?
C00U C01I 1.385(6) . ?
C00W C01L 1.391(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C01T 1.386(6) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01E 1.384(7) . ?
C012 C01W 1.400(6) . ?
C013 C01D 1.394(6) . ?
C014 C016 1.406(6) . ?
C015 H015 0.9500 . ?
C015 C017 1.409(5) . ?
C015 C01O 1.362(6) . ?
C016 H016 0.9500 . ?
C016 C01U 1.367(7) . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B C01S 1.412(6) . ?
C01C H01M 0.9500 . ?
C01C C01O 1.387(6) . ?
C01D H01N 0.9500 . ?
C01D C01N 1.381(7) . ?
C01E H01O 0.9500 . ?
C01E C01I 1.392(6) . ?
C01F H01P 0.9500 . ?
C01F C01H 1.374(6) . ?
C01G C01R 1.371(8) . ?
C01H H01Q 0.9500 . ?
C01I H01R 0.9500 . ?
F01J C02C 1.282(8) . ?
C01K C01P 1.387(6) . ?
C01L H01S 0.9500 . ?
C01L C021 1.355(8) . ?
C01M H01T 0.9500 . ?
C01M C01U 1.375(6) . ?
C01N H01U 0.9500 . ?
C01N C01R 1.376(8) . ?
C01O H01V 0.9500 . ?
C01P H01W 0.9500 . ?
C01P C01T 1.380(6) . ?
C01Q C01X 1.390(6) . ?
C01R H01X 0.9500 . ?
C01S H01Y 0.9500 . ?
C01S C01Y 1.359(9) . ?
C01T H01Z 0.9500 . ?
C01U H01 0.9500 . ?
C01W H0AA 0.9500 . ?
C01W C021 1.373(7) . ?
C01X H1AA 0.9500 . ?
C01X C01Y 1.377(8) . ?
C01Y H2AA 0.9500 . ?
C01Z H3AA 0.9800 . ?
C01Z H 0.9800 . ?
C01Z HA 0.9800 . ?
F020 C02A 1.368(12) . ?
C021 H021 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
F025 C02G 1.411(12) . ?
F026 C02A 1.258(11) . ?
F028 C02G 1.236(10) . ?
F02B C02G 1.303(10) . ?
C02C F02D 1.223(13) . ?
C02C F02F 1.216(9) . ?
