#------------------------------------------------------------------------------
#$Date: 2019-05-08 01:09:30 +0300 (Wed, 08 May 2019) $
#$Revision: 214972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123393.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_7123393
loop_
_publ_author_name
'Zhang, Xu'
'Wang, Jin-Yun'
'Huang, Ya-Zi'
'Yang, Ming'
'Chen, Zhong-Ning'
_publ_section_title
;
 Silver(I) Nanoclusters of Carbazole-1,8-Bis(acetylide): from Visible to
 Near-infrared Emission
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02066G
_journal_year                    2019
_chemical_formula_sum            'C164 H136 Ag8 Cl2 N6 O8 P8'
_chemical_formula_weight         3500.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0100(16)
_cell_length_b                   26.8097(16)
_cell_length_c                   24.9769(16)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     15408.0(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48786
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             7024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9247
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0950
_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)+(0.0735P)²+747.3640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6160
_reflns_number_total             9247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02066g2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        15408.1(17)
_cod_database_code               7123393
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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 -0.06424(5) 0.77207(3) 0.750000 0.0226(3) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.85703(4) 0.80899(5) 0.0298(3) Uani 1 2 d S T P . .
Ag3 Ag 0.10651(4) 0.81192(3) 0.85372(3) 0.0374(3) Uani 1 1 d . . . . .
P1 P 0.11263(14) 0.88772(11) 0.91082(12) 0.0359(7) Uani 1 1 d . . . . .
P2 P 0.17505(13) 0.74038(10) 0.85349(10) 0.0296(6) Uani 1 1 d . . . . .
N1 N 0.000000 0.9061(5) 0.9112(5) 0.034(3) Uani 1 2 d S T P . .
N2 N 0.1715(6) 0.7231(4) 0.750000 0.032(3) Uani 1 2 d S T P . .
N3 N 0.000000 0.7093(5) 0.750000 0.022(3) Uani 1 4 d S T P . .
N4 N 0.000000 0.9202(6) 0.750000 0.037(4) Uani 1 4 d S T P . .
C1 C 0.1785(5) 0.9256(4) 0.9035(5) 0.054(3) Uani 1 1 d D U . . .
C2 C 0.2171(5) 0.9120(5) 0.8643(6) 0.064(3) Uani 1 1 d D U . . .
H2C H 0.208376 0.884353 0.841910 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2685(5) 0.9377(5) 0.8566(7) 0.078(3) Uani 1 1 d D U . . .
H3B H 0.294262 0.927563 0.829024 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2828(6) 0.9777(6) 0.8883(7) 0.082(4) Uani 1 1 d D U . . .
H4B H 0.316573 0.997089 0.881261 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2470(6) 0.9888(6) 0.9303(7) 0.085(4) Uani 1 1 d D U . . .
H5A H 0.257888 1.013899 0.955201 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1957(6) 0.9640(5) 0.9367(6) 0.077(3) Uani 1 1 d D U . . .
H6A H 0.170687 0.973569 0.965164 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1114(6) 0.8705(4) 0.9833(3) 0.041(3) Uani 0.717(15) 1 d G U P A 1
C8 C 0.0883(7) 0.9026(4) 1.0215(4) 0.054(4) Uani 0.717(15) 1 d G U P A 1
H8A H 0.073990 0.934374 1.011150 0.064 Uiso 0.717(15) 1 calc R U P A 1
C9 C 0.0861(7) 0.8881(4) 1.0749(4) 0.057(4) Uani 0.717(15) 1 d G U P A 1
H9A H 0.070253 0.909943 1.101025 0.068 Uiso 0.717(15) 1 calc R U P A 1
C10 C 0.1070(6) 0.8415(4) 1.0901(3) 0.048(3) Uani 0.717(15) 1 d G U P A 1
H10A H 0.105456 0.831588 1.126556 0.058 Uiso 0.717(15) 1 calc R U P A 1
C11 C 0.1301(6) 0.8095(3) 1.0518(4) 0.047(3) Uani 0.717(15) 1 d G U P A 1
H11A H 0.144395 0.777665 1.062213 0.057 Uiso 0.717(15) 1 calc R U P A 1
C12 C 0.1323(6) 0.8240(3) 0.9985(4) 0.041(3) Uani 0.717(15) 1 d G U P A 1
H12A H 0.148133 0.802096 0.972337 0.050 Uiso 0.717(15) 1 calc R U P A 1
C7' C 0.0978(13) 0.8780(10) 0.9812(6) 0.032(6) Uani 0.283(15) 1 d G U P A 2
C8' C 0.1253(12) 0.9026(10) 1.0231(8) 0.036(6) Uani 0.283(15) 1 d DG U P A 2
H8'A H 0.153106 0.927908 1.015683 0.044 Uiso 0.283(15) 1 calc R U P A 2
C9' C 0.1120(12) 0.8904(10) 1.0757(7) 0.037(6) Uani 0.283(15) 1 d G U P A 2
H9'A H 0.130827 0.907224 1.104356 0.044 Uiso 0.283(15) 1 calc R U P A 2
C10' C 0.0713(12) 0.8534(10) 1.0865(6) 0.039(6) Uani 0.283(15) 1 d G U P A 2
H10B H 0.062281 0.845007 1.122511 0.046 Uiso 0.283(15) 1 calc R U P A 2
C11' C 0.0438(11) 0.8287(9) 1.0446(8) 0.036(6) Uani 0.283(15) 1 d G U P A 2
H11B H 0.016013 0.803474 1.051992 0.043 Uiso 0.283(15) 1 calc R U P A 2
C12' C 0.0571(12) 0.8410(10) 0.9919(7) 0.035(6) Uani 0.283(15) 1 d G U P A 2
H12B H 0.038291 0.824158 0.963318 0.042 Uiso 0.283(15) 1 calc R U P A 2
C13 C 0.0507(6) 0.9290(4) 0.9033(5) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.0516(7) 0.9787(5) 0.8852(9) 0.078(6) Uani 1 1 d . . . . .
H14A H 0.087379 0.995203 0.878521 0.094 Uiso 1 1 calc R U . . .
C16 C 0.1785(7) 0.6994(5) 0.9110(5) 0.049(3) Uani 1 1 d . U . . .
C17 C 0.2196(7) 0.6630(5) 0.9178(5) 0.053(3) Uani 1 1 d . U . . .
H17A H 0.247838 0.658223 0.890577 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2218(8) 0.6325(6) 0.9634(6) 0.069(3) Uani 1 1 d . U . . .
H18A H 0.252974 0.609608 0.967713 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1809(9) 0.6352(7) 1.0001(6) 0.080(3) Uani 1 1 d . U . . .
H19A H 0.183144 0.614985 1.031228 0.095 Uiso 1 1 calc R U . . .
C20 C 0.1352(9) 0.6673(7) 0.9933(6) 0.078(3) Uani 1 1 d . U . . .
H20A H 0.104828 0.667962 1.019024 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1327(8) 0.6995(6) 0.9485(6) 0.067(3) Uani 1 1 d . U . . .
H21A H 0.100379 0.721049 0.943700 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2525(4) 0.7554(5) 0.8456(5) 0.032(4) Uani 0.535(14) 1 d G U P B 1
C23 C 0.2895(6) 0.7292(4) 0.8118(5) 0.034(4) Uani 0.535(14) 1 d G U P B 1
H23A H 0.275583 0.700809 0.792958 0.041 Uiso 0.535(14) 1 calc R U P B 1
C24 C 0.3468(5) 0.7445(5) 0.8056(5) 0.036(4) Uani 0.535(14) 1 d G U P B 1
H24A H 0.372083 0.726565 0.782497 0.044 Uiso 0.535(14) 1 calc R U P B 1
C25 C 0.3671(4) 0.7860(5) 0.8332(5) 0.037(4) Uani 0.535(14) 1 d G U P B 1
H25A H 0.406277 0.796454 0.828942 0.044 Uiso 0.535(14) 1 calc R U P B 1
C26 C 0.3301(5) 0.8122(4) 0.8670(5) 0.037(4) Uani 0.535(14) 1 d G U P B 1
H26A H 0.343971 0.840588 0.885848 0.044 Uiso 0.535(14) 1 calc R U P B 1
C27 C 0.2728(5) 0.7969(5) 0.8732(5) 0.034(4) Uani 0.535(14) 1 d G U P B 1
H27A H 0.247470 0.814832 0.896309 0.040 Uiso 0.535(14) 1 calc R U P B 1
C22' C 0.2473(7) 0.7690(8) 0.8397(8) 0.055(5) Uani 0.465(14) 1 d G U P B 2
C23' C 0.2972(9) 0.7548(8) 0.8671(8) 0.069(6) Uani 0.465(14) 1 d G U P B 2
H23B H 0.295011 0.730393 0.894592 0.082 Uiso 0.465(14) 1 calc R U P B 2
C24' C 0.3504(7) 0.7764(9) 0.8543(8) 0.071(6) Uani 0.465(14) 1 d G U P B 2
H24B H 0.384482 0.766681 0.873006 0.085 Uiso 0.465(14) 1 calc R U P B 2
C25' C 0.3536(7) 0.8121(9) 0.8141(8) 0.064(5) Uani 0.465(14) 1 d G U P B 2
H25B H 0.389906 0.826854 0.805327 0.077 Uiso 0.465(14) 1 calc R U P B 2
C26' C 0.3037(8) 0.8263(7) 0.7867(7) 0.056(5) Uani 0.465(14) 1 d G U P B 2
H26B H 0.305859 0.850741 0.759235 0.067 Uiso 0.465(14) 1 calc R U P B 2
C27' C 0.2505(7) 0.8048(8) 0.7995(7) 0.052(5) Uani 0.465(14) 1 d G U P B 2
H27B H 0.216387 0.814454 0.780821 0.062 Uiso 0.465(14) 1 calc R U P B 2
C28 C 0.1643(5) 0.6990(4) 0.7959(4) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.1461(4) 0.6496(4) 0.7985(4) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.140827 0.633314 0.831903 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1359(7) 0.6244(5) 0.750000 0.036(3) Uani 1 2 d S T P . .
H30A H 0.122280 0.590973 0.750001 0.043 Uiso 1 2 calc R U P . .
C31 C 0.000000 0.6784(4) 0.7053(5) 0.021(3) Uani 1 2 d S T P . .
C32 C 0.000000 0.6918(6) 0.6515(5) 0.029(3) Uani 1 2 d S T P . .
C33 C 0.000000 0.6536(6) 0.6130(6) 0.041(4) Uani 1 2 d S T P . .
H33A H 0.000000 0.662301 0.576136 0.050 Uiso 1 2 calc R U P . .
C34 C 0.000000 0.6021(6) 0.6276(7) 0.046(4) Uani 1 2 d S T P . .
C35 C 0.000000 0.5897(6) 0.6814(6) 0.034(3) Uani 1 2 d S T P . .
H35A H 0.000000 0.555580 0.691645 0.040 Uiso 1 2 calc R U P . .
C36 C 0.000000 0.6275(5) 0.7216(5) 0.027(3) Uani 1 2 d S T P . .
C37 C 0.000000 0.5601(7) 0.5845(8) 0.053(5) Uani 1 2 d S T P . .
C38 C -0.0543(11) 0.5300(8) 0.5926(8) 0.123(10) Uani 1 1 d . . . . .
H38A H -0.054709 0.516329 0.629019 0.184 Uiso 1 1 calc R U . . .
H38B H -0.088403 0.551383 0.587474 0.184 Uiso 1 1 calc R U . . .
H38C H -0.055368 0.502558 0.566678 0.184 Uiso 1 1 calc R U . . .
C39 C 0.000000 0.5803(11) 0.5296(10) 0.16(2) Uani 1 2 d S T P . .
H39A H 0.000000 0.555414 0.502034 0.235 Uiso 1 2 d R U P . .
H39B H -0.034060 0.600754 0.526234 0.235 Uiso 0.5 1 d R U P . .
C40 C 0.000000 0.7907(5) 0.8548(5) 0.024(3) Uani 1 2 d S T P . .
C41 C 0.000000 0.7454(5) 0.8594(5) 0.027(3) Uani 1 2 d S T P . .
C42 C -0.0480(7) 0.9517(5) 0.750000 0.045(3) Uani 1 2 d S TU P . .
C43 C -0.0312(7) 1.0016(6) 0.750000 0.054(3) Uani 1 2 d S TU P . .
C44 C -0.0754(8) 1.0389(6) 0.750000 0.054(3) Uani 1 2 d S TU P . .
H44A H -0.065148 1.073185 0.750000 0.065 Uiso 1 2 calc R U P . .
C45 C -0.1333(8) 1.0248(6) 0.750000 0.053(3) Uani 1 2 d S TU P . .
C46 C -0.1476(7) 0.9747(6) 0.750000 0.045(3) Uani 1 2 d S TU P . .
H46A H -0.187533 0.965729 0.750000 0.054 Uiso 1 2 calc R U P . .
C47 C -0.1066(7) 0.9370(5) 0.750000 0.042(3) Uani 1 2 d S TU P . .
C48 C -0.1687(9) 1.1004(8) 0.7955(9) 0.111(6) Uani 1 1 d D U . . .
H48A H -0.174357 1.082518 0.829339 0.166 Uiso 1 1 calc R U . . .
H48B H -0.128671 1.112784 0.793584 0.166 Uiso 1 1 calc R U . . .
H48C H -0.195761 1.128519 0.793584 0.166 Uiso 1 1 calc R U . . .
C50 C -0.1796(7) 1.0659(6) 0.750000 0.055(3) Uani 1 2 d DS TU P . .
C51 C -0.1175(6) 0.8842(6) 0.750000 0.033(3) Uani 1 2 d S T P . .
C52 C -0.1125(7) 0.8389(5) 0.750000 0.030(3) Uani 1 2 d S T P . .
C15 C 0.000000 1.0027(8) 0.8774(17) 0.111(12) Uani 1 2 d S T P . .
H15A H 0.000000 1.036573 0.866355 0.134 Uiso 1 2 calc R U P . .
C49 C -0.2406(7) 1.0444(9) 0.750000 0.097(6) Uani 1 2 d DS TU P . .
H49A H -0.243988 1.022509 0.719750 0.145 Uiso 0.5 1 d R U P . .
H49C H -0.269858 1.069838 0.750000 0.145 Uiso 1 2 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C52 Ag1 N3 170.5(5) . .
C52 Ag1 Ag1 121.8(4) . 3_556
N3 Ag1 Ag1 48.7(2) . 3_556
C52 Ag1 Ag3 61.39(5) . 3_556
N3 Ag1 Ag3 119.14(3) . 3_556
Ag1 Ag1 Ag3 109.14(3) 3_556 3_556
C52 Ag1 Ag3 61.39(5) . 12
N3 Ag1 Ag3 119.14(3) . 12
Ag1 Ag1 Ag3 109.14(3) 3_556 12
Ag3 Ag1 Ag3 121.70(5) 3_556 12
C52 Ag1 Ag2 68.0(4) . 10_557
N3 Ag1 Ag2 103.8(2) . 10_557
Ag1 Ag1 Ag2 61.42(2) 3_556 10_557
Ag3 Ag1 Ag2 58.31(3) 3_556 10_557
Ag3 Ag1 Ag2 107.93(4) 12 10_557
C52 Ag1 Ag2 68.0(4) . .
N3 Ag1 Ag2 103.8(2) . .
Ag1 Ag1 Ag2 61.42(2) 3_556 .
Ag3 Ag1 Ag2 107.93(4) 3_556 .
Ag3 Ag1 Ag2 58.31(3) 12 .
Ag2 Ag1 Ag2 56.97(5) 10_557 .
C40 Ag2 N4 171.7(4) . .
C40 Ag2 Ag2 122.7(3) . 10_557
N4 Ag2 Ag2 49.0(3) . 10_557
C40 Ag2 Ag3 56.69(5) . 12
N4 Ag2 Ag3 123.88(3) . 12
Ag2 Ag2 Ag3 112.23(3) 10_557 12
C40 Ag2 Ag3 56.69(4) . .
N4 Ag2 Ag3 123.87(3) . .
Ag2 Ag2 Ag3 112.23(3) 10_557 .
Ag3 Ag2 Ag3 112.22(5) 12 .
C40 Ag2 Ag1 68.8(3) . .
N4 Ag2 Ag1 104.1(2) . .
Ag2 Ag2 Ag1 61.51(2) 10_557 .
Ag3 Ag2 Ag1 58.76(2) 12 .
Ag3 Ag2 Ag1 106.00(4) . .
C40 Ag2 Ag1 68.8(3) . 3_556
N4 Ag2 Ag1 104.1(2) . 3_556
Ag2 Ag2 Ag1 61.51(2) 10_557 3_556
Ag3 Ag2 Ag1 106.00(4) 12 3_556
Ag3 Ag2 Ag1 58.76(2) . 3_556
Ag1 Ag2 Ag1 57.17(4) . 3_556
P2 Ag3 P1 126.62(10) . .
P2 Ag3 C40 116.3(3) . .
P1 Ag3 C40 103.5(3) . .
P2 Ag3 C52 99.9(3) . 3_556
P1 Ag3 C52 109.2(3) . 3_556
C40 Ag3 C52 96.9(4) . 3_556
P2 Ag3 Ag2 147.43(7) . .
P1 Ag3 Ag2 85.95(8) . .
C40 Ag3 Ag2 44.6(3) . .
C52 Ag3 Ag2 64.4(3) 3_556 .
P2 Ag3 Ag1 85.87(7) . 3_556
P1 Ag3 Ag1 144.47(8) . 3_556
C40 Ag3 Ag1 66.9(3) . 3_556
C52 Ag3 Ag1 43.4(3) 3_556 3_556
Ag2 Ag3 Ag1 62.93(3) . 3_556
C7' P1 C13 92.3(12) . .
C7' P1 C1 109.4(9) . .
C13 P1 C1 107.6(6) . .
C13 P1 C7 103.9(5) . .
C1 P1 C7 104.2(6) . .
C7' P1 Ag3 115.4(8) . .
C13 P1 Ag3 113.2(4) . .
C1 P1 Ag3 116.2(3) . .
C7 P1 Ag3 110.7(4) . .
C16 P2 C28 105.1(5) . .
C16 P2 C22 100.1(7) . .
C28 P2 C22 100.3(5) . .
C16 P2 C22' 110.9(8) . .
C28 P2 C22' 103.0(8) . .
C16 P2 Ag3 119.7(5) . .
C28 P2 Ag3 112.6(3) . .
C22 P2 Ag3 116.5(5) . .
C22' P2 Ag3 104.4(7) . .
C13 N1 C13 122.1(15) . 12
C28 N2 C28 119.6(13) 10_557 .
C31 N3 C31 106.8(14) 10_557 .
C31 N3 Ag1 116.6(4) 10_557 3_556
C31 N3 Ag1 116.6(4) . 3_556
C31 N3 Ag1 116.6(4) 10_557 .
C31 N3 Ag1 116.6(4) . .
Ag1 N3 Ag1 82.6(5) 3_556 .
C42 N4 C42 105.1(17) 3_556 .
C42 N4 Ag2 117.3(5) 3_556 .
C42 N4 Ag2 117.3(5) . .
C42 N4 Ag2 117.3(5) 3_556 10_557
C42 N4 Ag2 117.3(5) . 10_557
Ag2 N4 Ag2 82.1(5) . 10_557
C2 C1 C6 116.2(9) . .
C2 C1 P1 117.4(7) . .
C6 C1 P1 126.2(8) . .
C1 C2 C3 121.4(9) . .
C4 C3 C2 121.1(10) . .
C5 C4 C3 117.8(10) . .
C6 C5 C4 120.4(10) . .
C5 C6 C1 122.8(10) . .
C8 C7 C12 120.0 . .
C8 C7 P1 121.3(6) . .
C12 C7 P1 118.7(6) . .
C7 C8 C9 120.0 . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C7 120.0 . .
C8' C7' C12' 120.0 . .
C8' C7' P1 125.2(12) . .
C12' C7' P1 114.7(12) . .
C9' C8' C7' 120.0 . .
C8' C9' C10' 120.0 . .
C11' C10' C9' 120.0 . .
C10' C11' C12' 120.0 . .
C11' C12' C7' 120.0 . .
N1 C13 C14 119.8(13) . .
N1 C13 P1 113.0(9) . .
C14 C13 P1 126.8(11) . .
C15 C14 C13 118.7(16) . .
C17 C16 C21 115.8(12) . .
C17 C16 P2 124.2(11) . .
C21 C16 P2 119.5(11) . .
C16 C17 C18 122.8(15) . .
C19 C18 C17 120.5(17) . .
C18 C19 C20 119.9(14) . .
C19 C20 C21 120.8(17) . .
C16 C21 C20 119.6(16) . .
C23 C22 C27 120.0 . .
C23 C22 P2 123.3(7) . .
C27 C22 P2 116.6(7) . .
C24 C23 C22 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C22 120.0 . .
C23' C22' C27' 120.0 . .
C23' C22' P2 122.3(10) . .
C27' C22' P2 117.7(10) . .
C22' C23' C24' 120.0 . .
C25' C24' C23' 120.0 . .
C26' C25' C24' 120.0 . .
C27' C26' C25' 120.0 . .
C26' C27' C22' 120.0 . .
N2 C28 C29 122.8(10) . .
N2 C28 P2 111.4(8) . .
C29 C28 P2 125.6(8) . .
C28 C29 C30 117.9(10) . .
C29 C30 C29 118.9(13) 10_557 .
N3 C31 C32 128.5(12) . .
N3 C31 C36 110.0(11) . .
C32 C31 C36 121.5(12) . .
C31 C32 C33 118.3(13) . .
C31 C32 C41 115.6(12) . 10_557
C33 C32 C41 126.1(13) . 10_557
C32 C33 C34 122.0(14) . .
C35 C34 C33 118.7(13) . .
C35 C34 C37 119.7(16) . .
C33 C34 C37 121.6(16) . .
C34 C35 C36 120.8(14) . .
C36 C36 C31 106.6(7) 10_557 .
C36 C36 C35 134.8(9) 10_557 .
C31 C36 C35 118.6(13) . .
C39 C37 C38 108.9(13) . 12
C39 C37 C38 108.9(13) . .
C38 C37 C38 113(3) 12 .
C39 C37 C34 112.0(17) . .
C38 C37 C34 107.2(11) 12 .
C38 C37 C34 107.2(11) . .
C41 C40 Ag2 152.7(10) . .
C41 C40 Ag3 103.1(3) . 12
Ag2 C40 Ag3 78.7(3) . 12
C41 C40 Ag3 103.1(3) . .
Ag2 C40 Ag3 78.7(3) . .
Ag3 C40 Ag3 153.8(6) 12 .
C40 C41 C32 163.9(13) . 10_557
N4 C42 C43 111.4(14) . .
N4 C42 C47 126.3(13) . .
C43 C42 C47 122.3(14) . .
C42 C43 C44 118.4(15) . .
C42 C43 C43 106.1(10) . 3_556
C44 C43 C43 135.5(9) . 3_556
C45 C44 C43 119.7(15) . .
C46 C45 C44 119.5(15) . .
C46 C45 C50 122.2(15) . .
C44 C45 C50 118.2(14) . .
C47 C46 C45 123.2(16) . .
C46 C47 C42 116.7(14) . .
C46 C47 C51 127.0(15) . .
C42 C47 C51 116.3(13) . .
C48 C50 C48 100(2) 10_557 .
C48 C50 C49 113.2(12) 10_557 .
C48 C50 C49 113.2(12) . .
C48 C50 C45 109.2(11) 10_557 .
C48 C50 C45 109.2(11) . .
C49 C50 C45 111.7(15) . .
C52 C51 C47 164.6(16) . .
C51 C52 Ag1 153.6(13) . .
C51 C52 Ag3 105.8(3) . 3_556
Ag1 C52 Ag3 75.2(3) . 3_556
C51 C52 Ag3 105.8(3) . 12
Ag1 C52 Ag3 75.2(3) . 12
Ag3 C52 Ag3 148.3(6) 3_556 12
C14 C15 C14 121(2) . 12
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C52 2.107(14) .
Ag1 N3 2.240(10) .
Ag1 Ag1 2.956(2) 3_556
Ag1 Ag3 2.9663(9) 3_556
Ag1 Ag3 2.9663(9) 12
Ag1 Ag2 3.0894(12) 10_557
Ag1 Ag2 3.0894(12) .
Ag2 C40 2.115(14) .
Ag2 N4 2.245(12) .
Ag2 Ag2 2.947(2) 10_557
Ag2 Ag3 2.9524(11) 12
Ag2 Ag3 2.9524(11) .
Ag3 P2 2.483(3) .
Ag3 P1 2.487(3) .
Ag3 C40 2.516(3) .
Ag3 C52 2.693(4) 3_556
P1 C7' 1.809(14) .
P1 C13 1.814(13) .
P1 C1 1.832(11) .
P1 C7 1.868(8) .
P2 C16 1.811(12) .
P2 C28 1.833(10) .
P2 C22 1.836(10) .
P2 C22' 1.863(14) .
N1 C13 1.333(15) .
N1 C13 1.333(15) 12
N2 C28 1.328(11) 10_557
N2 C28 1.328(11) .
N3 C31 1.390(14) 10_557
N3 C31 1.390(14) .
N4 C42 1.390(18) 3_556
N4 C42 1.390(17) .
C1 C2 1.372(9) .
C1 C6 1.379(8) .
C2 C3 1.381(9) .
C3 C4 1.373(9) .
C4 C5 1.367(9) .
C5 C6 1.365(9) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C7' C8' 1.3900 .
C7' C12' 1.3900 .
C8' C9' 1.3900 .
C9' C10' 1.3900 .
C10' C11' 1.3900 .
C11' C12' 1.3900 .
C11' C11' 2.02(5) 12
C13 C14 1.407(18) .
C14 C15 1.364(19) .
C16 C17 1.369(19) .
C16 C21 1.41(2) .
C17 C18 1.401(17) .
C18 C19 1.32(2) .
C19 C20 1.37(3) .
C20 C21 1.41(2) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C22' C23' 1.3900 .
C22' C27' 1.3900 .
C23' C24' 1.3900 .
C24' C25' 1.3900 .
C25' C26' 1.3900 .
C26' C27' 1.3900 .
C26' C26' 1.83(3) 10_557
C28 C29 1.391(14) .
C29 C30 1.405(12) .
C31 C32 1.391(18) .
C31 C36 1.424(18) .
C32 C33 1.40(2) .
C32 C41 1.46(2) 10_557
C33 C34 1.43(2) .
C34 C35 1.38(2) .
C34 C37 1.56(2) .
C35 C36 1.427(19) .
C36 C36 1.42(3) 10_557
C37 C39 1.47(3) .
C37 C38 1.50(2) 12
C37 C38 1.50(2) .
C40 C41 1.218(19) .
C42 C43 1.39(2) .
C42 C47 1.41(2) .
C43 C44 1.42(2) .
C43 C43 1.44(3) 3_556
C44 C45 1.39(2) .
C45 C46 1.38(2) .
C45 C50 1.53(2) .
C46 C47 1.38(2) .
C47 C51 1.44(2) .
C48 C50 1.486(19) .
C50 C49 1.516(10) .
C51 C52 1.22(2) .
