#------------------------------------------------------------------------------
#$Date: 2017-03-07 08:22:58 +0200 (Tue, 07 Mar 2017) $
#$Revision: 194034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227811.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_7227811
loop_
_publ_author_name
'Syu, Herbert J. H.'
'Chiou, Josh Y. Z.'
'Wang, Ju-Chun'
'Lin, Ivan J. B.'
_publ_section_title
;
 Photoluminescence of self-assembled Ag(i) and Au(i) N-heterocyclic
 carbene complexes. Interplay the aurophilic, hydrogen bonding and
 hydrophobic interactions
;
_journal_issue                   24
_journal_name_full               'RSC Adv.'
_journal_page_first              14611
_journal_paper_doi               10.1039/C6RA28294F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C70 H136 Ag2 Cl2 N4 O2'
_chemical_formula_weight         1352.46
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-16 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.210(11)
_cell_angle_beta                 92.509(12)
_cell_angle_gamma                113.758(10)
_cell_formula_units_Z            2
_cell_length_a                   10.710(6)
_cell_length_b                   12.206(7)
_cell_length_c                   32.320(19)
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.21
_cell_volume                     3862(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3862
_diffrn_reflns_av_unetI/netI     0.4663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0232(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13579
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.3441
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.3622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2910
_reflns_number_total             13579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra28294f2.cif
_cod_data_source_block           1
_cod_database_code               7227811
_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   0.881
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.75591(14) 0.50192(10) 0.02582(5) 0.1078(8) Uani 1 1 d . U
Ag2 Ag 0.42299(15) 0.35369(11) 0.00625(5) 0.1227(8) Uani 1 1 d . U
Cl2 Cl 0.4638(5) 0.5303(4) 0.05657(16) 0.1080(17) Uani 1 1 d . U
Cl1 Cl 0.3188(4) 0.1413(3) 0.01912(18) 0.128(2) Uani 1 1 d . U
O1 O 0.8914(19) 0.8403(15) -0.0814(6) 0.214(7) Uani 1 1 d . U
H1A H 0.8845 0.8608 -0.0577 0.321 Uiso 1 1 calc R U
O2 O 0.438(3) 0.192(2) 0.1187(7) 0.271(10) Uani 1 1 d . U
H2A H 0.4292 0.1552 0.0966 0.406 Uiso 1 1 calc R U
N2 N 0.6899(12) 0.2347(10) 0.0039(5) 0.093(4) Uani 1 1 d . U
N1 N 0.6644(15) 0.2587(13) 0.0688(6) 0.121(5) Uani 1 1 d . U
N4 N 0.9506(13) 0.7447(11) -0.0081(6) 0.100(4) Uani 1 1 d . U
N3 N 0.8998(13) 0.7717(11) 0.0540(5) 0.105(4) Uani 1 1 d . U
C1 C 0.6937(15) 0.3200(11) 0.0336(6) 0.096(4) Uani 1 1 d D U
C20 C 0.8673(16) 0.6856(13) 0.0221(6) 0.098(4) Uani 1 1 d . U
C4 C 0.663(3) 0.313(2) 0.1103(7) 0.171(7) Uani 1 1 d . U
H4A H 0.6886 0.2698 0.1320 0.206 Uiso 1 1 calc R U
H4B H 0.7282 0.3958 0.1118 0.206 Uiso 1 1 calc R U
C58 C 0.728(2) 0.2643(17) -0.0383(7) 0.138(6) Uani 1 1 d D U
H58A H 0.8163 0.2617 -0.0412 0.166 Uiso 1 1 calc R U
H58B H 0.7394 0.3465 -0.0424 0.166 Uiso 1 1 calc R U
C2 C 0.6556(16) 0.1288(11) 0.0219(7) 0.105(5) Uani 1 1 d D U
H2B H 0.6441 0.0584 0.0079 0.127 Uiso 1 1 calc R U
C21 C 1.0299(16) 0.8636(14) 0.0037(7) 0.106(5) Uani 1 1 d . U
H8 H 1.0936 0.9220 -0.0118 0.128 Uiso 1 1 calc R U
C42 C 0.9602(19) 0.6991(15) -0.0475(7) 0.120(5) Uani 1 1 d . U
H7 H 1.0561 0.7298 -0.0535 0.144 Uiso 1 1 calc R U
H21B H 0.9281 0.6128 -0.0457 0.144 Uiso 1 1 calc R U
C43 C 0.890(3) 0.723(2) -0.0812(9) 0.155(7) Uani 1 1 d . U
H43A H 0.7938 0.6690 -0.0789 0.186 Uiso 1 1 calc R U
C22 C 0.9953(18) 0.8755(15) 0.0416(7) 0.118(6) Uani 1 1 d . U
H22A H 1.0319 0.9459 0.0576 0.141 Uiso 1 1 calc R U
C3 C 0.6399(18) 0.1362(15) 0.0619(7) 0.116(6) Uani 1 1 d . U
H3A H 0.6180 0.0755 0.0811 0.139 Uiso 1 1 calc R U
C48 C 0.946(3) 0.539(2) 0.2264(8) 0.174(9) Uani 1 1 d . U
H48A H 1.0155 0.5381 0.2463 0.208 Uiso 1 1 calc R U
H48B H 0.8633 0.4696 0.2319 0.208 Uiso 1 1 calc R U
C9 C 0.432(3) 0.567(3) 0.2169(8) 0.197(11) Uani 1 1 d . U
H9A H 0.3525 0.5512 0.1985 0.236 Uiso 1 1 calc R U
H9B H 0.5044 0.6391 0.2074 0.236 Uiso 1 1 calc R U
C47 C 0.986(3) 0.516(2) 0.1868(8) 0.210(12) Uani 1 1 d . U
H47A H 0.9139 0.5129 0.1670 0.252 Uiso 1 1 calc R U
H47B H 1.0657 0.5875 0.1806 0.252 Uiso 1 1 calc R U
C49 C 0.918(3) 0.643(2) 0.2380(8) 0.206(12) Uani 1 1 d . U
H49A H 1.0007 0.7133 0.2332 0.247 Uiso 1 1 calc R U
H49B H 0.8489 0.6455 0.2180 0.247 Uiso 1 1 calc R U
C45 C 1.053(3) 0.401(2) 0.1347(8) 0.205(12) Uani 1 1 d . U
H45A H 0.9798 0.4016 0.1160 0.246 Uiso 1 1 calc R U
H45B H 1.1344 0.4697 0.1285 0.246 Uiso 1 1 calc R U
C10 C 0.399(3) 0.594(3) 0.2580(8) 0.198(11) Uani 1 1 d . U
H10A H 0.3181 0.5256 0.2654 0.238 Uiso 1 1 calc R U
H10B H 0.4727 0.5959 0.2769 0.238 Uiso 1 1 calc R U
C52 C 0.809(3) 0.780(3) 0.3289(9) 0.226(13) Uani 1 1 d . U
H52A H 0.8741 0.7715 0.3491 0.272 Uiso 1 1 calc R U
H52B H 0.7236 0.7110 0.3325 0.272 Uiso 1 1 calc R U
C46 C 1.018(3) 0.419(2) 0.1763(8) 0.190(10) Uani 1 1 d . U
H46A H 0.9411 0.3467 0.1832 0.227 Uiso 1 1 calc R U
H46B H 1.0946 0.4238 0.1947 0.227 Uiso 1 1 calc R U
C11 C 0.375(3) 0.696(3) 0.2675(9) 0.205(12) Uani 1 1 d . U
H11A H 0.3037 0.6962 0.2481 0.246 Uiso 1 1 calc R U
H11B H 0.4574 0.7650 0.2614 0.246 Uiso 1 1 calc R U
C26 C 0.739(3) 0.958(3) 0.1612(9) 0.208(12) Uani 1 1 d . U
H26A H 0.8297 1.0217 0.1608 0.250 Uiso 1 1 calc R U
H26B H 0.6817 0.9768 0.1410 0.250 Uiso 1 1 calc R U
C23 C 0.833(2) 0.7506(17) 0.0916(7) 0.140(6) Uani 1 1 d . U
H23A H 0.8940 0.7473 0.1141 0.168 Uiso 1 1 calc R U
H23B H 0.7539 0.6746 0.0898 0.168 Uiso 1 1 calc R U
C25 C 0.749(3) 0.845(2) 0.1463(8) 0.182(9) Uani 1 1 d . U
H25A H 0.6627 0.7774 0.1494 0.218 Uiso 1 1 calc R U
H25B H 0.8184 0.8309 0.1632 0.218 Uiso 1 1 calc R U
C27 C 0.688(3) 0.961(3) 0.2009(9) 0.195(10) Uani 1 1 d . U
H27A H 0.7485 0.9459 0.2213 0.234 Uiso 1 1 calc R U
H27B H 0.5997 0.8948 0.2018 0.234 Uiso 1 1 calc R U
C28 C 0.673(3) 1.070(3) 0.2141(9) 0.204(11) Uani 1 1 d . U
H28A H 0.7619 1.1355 0.2115 0.245 Uiso 1 1 calc R U
H28B H 0.6119 1.0826 0.1936 0.245 Uiso 1 1 calc R U
C29 C 0.627(3) 1.087(3) 0.2546(9) 0.205(11) Uani 1 1 d . U
H29A H 0.5355 1.0252 0.2570 0.247 Uiso 1 1 calc R U
H29B H 0.6851 1.0721 0.2755 0.247 Uiso 1 1 calc R U
C63 C 0.777(4) 0.006(3) -0.1795(11) 0.309(18) Uani 1 1 d D U
H63A H 0.6836 -0.0524 -0.1818 0.371 Uiso 1 1 calc R U
H63B H 0.8208 -0.0164 -0.1560 0.371 Uiso 1 1 calc R U
C30 C 0.621(4) 1.199(3) 0.2655(10) 0.233(14) Uani 1 1 d . U
H30A H 0.5618 1.2150 0.2450 0.280 Uiso 1 1 calc R U
H30B H 0.7117 1.2619 0.2637 0.280 Uiso 1 1 calc R U
C68 C 0.973(4) -0.258(3) -0.3218(13) 0.31(2) Uani 1 1 d D U
H68A H 0.9663 -0.2088 -0.3446 0.373 Uiso 1 1 calc R U
H68B H 1.0671 -0.2238 -0.3112 0.373 Uiso 1 1 calc R U
C65 C 0.812(4) -0.131(2) -0.2391(12) 0.294(17) Uani 1 1 d D U
H65A H 0.7233 -0.1557 -0.2537 0.353 Uiso 1 1 calc R U
H65B H 0.8043 -0.1894 -0.2180 0.353 Uiso 1 1 calc R U
C72 C 1.090(5) -0.491(3) -0.4285(15) 0.38(3) Uani 1 1 d D U
H72A H 1.0736 -0.4441 -0.4504 0.456 Uiso 1 1 calc R U
H72B H 1.1865 -0.4545 -0.4199 0.456 Uiso 1 1 calc R U
C62 C 0.773(3) 0.125(2) -0.1679(9) 0.236(11) Uani 1 1 d D U
H62A H 0.8652 0.1869 -0.1673 0.283 Uiso 1 1 calc R U
H62B H 0.7199 0.1453 -0.1894 0.283 Uiso 1 1 calc R U
C64 C 0.846(3) -0.010(2) -0.2179(9) 0.235(11) Uani 1 1 d D U
H64A H 0.8320 0.0409 -0.2388 0.282 Uiso 1 1 calc R U
H64B H 0.9436 0.0226 -0.2109 0.282 Uiso 1 1 calc R U
C59 C 0.632(3) 0.188(2) -0.0732(7) 0.255(12) Uani 1 1 d D U
H59A H 0.5440 0.1924 -0.0732 0.306 Uiso 1 1 calc R U
H59B H 0.6201 0.1050 -0.0714 0.306 Uiso 1 1 calc R U
C34 C 0.501(4) 1.449(3) 0.3710(11) 0.248(14) Uani 1 1 d . U
H34A H 0.5885 1.5141 0.3672 0.298 Uiso 1 1 calc R U
H34B H 0.4377 1.4577 0.3502 0.298 Uiso 1 1 calc R U
C33 C 0.518(4) 1.339(3) 0.3588(11) 0.254(15) Uani 1 1 d . U
H33A H 0.5831 1.3306 0.3789 0.305 Uiso 1 1 calc R U
H33B H 0.4309 1.2727 0.3630 0.305 Uiso 1 1 calc R U
C38 C 0.392(5) 1.692(3) 0.4725(11) 0.36(3) Uani 1 1 d D U
H38A H 0.3550 1.6945 0.4989 0.534 Uiso 1 1 calc R U
H38B H 0.4844 1.7498 0.4725 0.534 Uiso 1 1 calc R U
H38C H 0.3382 1.7101 0.4511 0.534 Uiso 1 1 calc R U
C36 C 0.448(5) 1.577(4) 0.4219(11) 0.31(2) Uani 1 1 d D U
H6 H 0.3908 1.5960 0.4014 0.369 Uiso 1 1 calc R U
H4 H 0.5381 1.6421 0.4227 0.369 Uiso 1 1 calc R U
C37 C 0.387(4) 1.567(3) 0.4644(11) 0.32(2) Uani 1 1 d D U
H5 H 0.2940 1.5068 0.4638 0.379 Uiso 1 1 calc R U
H3 H 0.4414 1.5468 0.4854 0.379 Uiso 1 1 calc R U
C61 C 0.713(4) 0.128(3) -0.1266(10) 0.285(17) Uani 1 1 d D U
H61A H 0.7632 0.1040 -0.1056 0.342 Uiso 1 1 calc R U
H61B H 0.6194 0.0684 -0.1278 0.342 Uiso 1 1 calc R U
C66 C 0.915(3) -0.133(3) -0.2698(12) 0.291(17) Uani 1 1 d D U
H66A H 0.9201 -0.0766 -0.2915 0.349 Uiso 1 1 calc R U
H66B H 1.0046 -0.1047 -0.2555 0.349 Uiso 1 1 calc R U
C73 C 1.053(4) -0.620(3) -0.4443(12) 0.34(2) Uani 1 1 d D U
H73A H 1.1067 -0.6186 -0.4674 0.512 Uiso 1 1 calc R U
H73B H 1.0702 -0.6656 -0.4226 0.512 Uiso 1 1 calc R U
H73C H 0.9576 -0.6552 -0.4530 0.512 Uiso 1 1 calc R U
C69 C 0.949(4) -0.369(3) -0.3389(12) 0.277(16) Uani 1 1 d . U
H69A H 0.8530 -0.4075 -0.3469 0.333 Uiso 1 1 calc R U
H69B H 0.9659 -0.4162 -0.3168 0.333 Uiso 1 1 calc R U
C71 C 1.003(4) -0.494(3) -0.3917(12) 0.290(16) Uani 1 1 d D U
H71A H 0.9078 -0.5349 -0.4006 0.348 Uiso 1 1 calc R U
H71B H 1.0221 -0.5413 -0.3701 0.348 Uiso 1 1 calc R U
C16 C 0.208(4) 0.959(3) 0.4132(10) 0.266(17) Uani 1 1 d . U
H16A H 0.2768 0.9559 0.4331 0.319 Uiso 1 1 calc R U
H16B H 0.1227 0.8919 0.4180 0.319 Uiso 1 1 calc R U
C53 C 0.785(3) 0.882(2) 0.3434(9) 0.210(12) Uani 1 1 d . U
H53A H 0.8691 0.9506 0.3386 0.252 Uiso 1 1 calc R U
H53B H 0.7171 0.8876 0.3238 0.252 Uiso 1 1 calc R U
C51 C 0.853(3) 0.759(2) 0.2902(9) 0.213(13) Uani 1 1 d . U
H51A H 0.7865 0.7651 0.2699 0.256 Uiso 1 1 calc R U
H51B H 0.9372 0.8279 0.2863 0.256 Uiso 1 1 calc R U
C31 C 0.573(4) 1.208(3) 0.3062(10) 0.242(14) Uani 1 1 d . U
H31A H 0.6351 1.1955 0.3265 0.291 Uiso 1 1 calc R U
H31B H 0.4847 1.1423 0.3083 0.291 Uiso 1 1 calc R U
C50 C 0.876(3) 0.662(2) 0.2778(8) 0.196(11) Uani 1 1 d . U
H50A H 0.7920 0.5927 0.2820 0.235 Uiso 1 1 calc R U
H50B H 0.9436 0.6566 0.2976 0.235 Uiso 1 1 calc R U
C35 C 0.456(4) 1.473(3) 0.4110(12) 0.30(2) Uani 1 1 d . U
H35A H 0.3664 1.4103 0.4142 0.357 Uiso 1 1 calc R U
H35B H 0.5164 1.4601 0.4320 0.357 Uiso 1 1 calc R U
C32 C 0.559(3) 1.320(3) 0.3185(10) 0.231(13) Uani 1 1 d . U
H32A H 0.6464 1.3850 0.3146 0.277 Uiso 1 1 calc R U
H32B H 0.4944 1.3296 0.2985 0.277 Uiso 1 1 calc R U
C5 C 0.531(4) 0.305(3) 0.1153(8) 0.227(10) Uani 1 1 d D U
H5A H 0.5022 0.3538 0.0962 0.273 Uiso 1 1 calc R U
C44 C 0.925(3) 0.704(2) -0.1243(8) 0.177(9) Uani 1 1 d . U
H44A H 0.8515 0.7044 -0.1429 0.212 Uiso 1 1 calc R U
H44B H 1.0062 0.7728 -0.1307 0.212 Uiso 1 1 calc R U
C54 C 0.746(4) 0.905(3) 0.3822(10) 0.244(15) Uani 1 1 d . U
H54A H 0.6623 0.8372 0.3873 0.293 Uiso 1 1 calc R U
H54B H 0.8147 0.9012 0.4021 0.293 Uiso 1 1 calc R U
C13 C 0.313(3) 0.822(3) 0.3189(8) 0.211(12) Uani 1 1 d D U
H13A H 0.2400 0.8212 0.3000 0.253 Uiso 1 1 calc R U
H13B H 0.3943 0.8910 0.3124 0.253 Uiso 1 1 calc R U
C14 C 0.277(3) 0.845(3) 0.3621(8) 0.218(13) Uani 1 1 d D U
H14A H 0.1972 0.7747 0.3692 0.262 Uiso 1 1 calc R U
H14B H 0.3513 0.8482 0.3811 0.262 Uiso 1 1 calc R U
C8 C 0.473(4) 0.472(3) 0.2117(8) 0.231(15) Uani 1 1 d . U
H8A H 0.4094 0.4034 0.2256 0.277 Uiso 1 1 calc R U
H8B H 0.5618 0.4947 0.2258 0.277 Uiso 1 1 calc R U
C7 C 0.482(3) 0.435(2) 0.1701(7) 0.192(11) Uani 1 1 d D U
H7A H 0.5443 0.5053 0.1564 0.230 Uiso 1 1 calc R U
H7B H 0.3929 0.4135 0.1563 0.230 Uiso 1 1 calc R U
C56 C 0.690(4) 1.026(3) 0.4324(11) 0.272(16) Uani 1 1 d . U
H56A H 0.7581 1.0181 0.4514 0.326 Uiso 1 1 calc R U
H56B H 0.6053 0.9577 0.4373 0.326 Uiso 1 1 calc R U
C55 C 0.725(4) 1.003(3) 0.3936(10) 0.252(15) Uani 1 1 d . U
H55A H 0.6548 1.0059 0.3742 0.303 Uiso 1 1 calc R U
H55B H 0.8082 1.0714 0.3878 0.303 Uiso 1 1 calc R U
C6 C 0.527(4) 0.334(3) 0.1613(8) 0.259(12) Uani 1 1 d D U
H2 H 0.4647 0.2623 0.1743 0.310 Uiso 1 1 calc R U
H1 H 0.6169 0.3546 0.1743 0.310 Uiso 1 1 calc R U
C12 C 0.338(3) 0.718(2) 0.3085(8) 0.193(11) Uani 1 1 d . U
H12A H 0.2559 0.6485 0.3145 0.232 Uiso 1 1 calc R U
H12B H 0.4095 0.7172 0.3278 0.232 Uiso 1 1 calc R U
C57 C 0.669(4) 1.125(3) 0.4483(11) 0.35(2) Uani 1 1 d . U
H57A H 0.6452 1.1121 0.4766 0.524 Uiso 1 1 calc R U
H57B H 0.7517 1.1963 0.4466 0.524 Uiso 1 1 calc R U
H57C H 0.5967 1.1350 0.4323 0.524 Uiso 1 1 calc R U
C17 C 0.190(4) 1.073(3) 0.4201(10) 0.246(14) Uani 1 1 d D U
H17A H 0.1159 1.0725 0.4017 0.295 Uiso 1 1 calc R U
H17B H 0.2726 1.1395 0.4125 0.295 Uiso 1 1 calc R U
C15 C 0.249(4) 0.948(3) 0.3708(10) 0.236(14) Uani 1 1 d . U
H15A H 0.1774 0.9469 0.3514 0.283 Uiso 1 1 calc R U
H15B H 0.3305 1.0185 0.3657 0.283 Uiso 1 1 calc R U
C18 C 0.160(5) 1.095(3) 0.4642(10) 0.31(2) Uani 1 1 d D U
H18A H 0.0762 1.0294 0.4711 0.374 Uiso 1 1 calc R U
H18B H 0.2326 1.0903 0.4824 0.374 Uiso 1 1 calc R U
C19 C 0.148(4) 1.201(3) 0.4738(11) 0.32(2) Uani 1 1 d . U
H19A H 0.1296 1.2028 0.5026 0.476 Uiso 1 1 calc R U
H19B H 0.2319 1.2680 0.4685 0.476 Uiso 1 1 calc R U
H19C H 0.0747 1.2068 0.4571 0.476 Uiso 1 1 calc R U
C60 C 0.710(4) 0.247(2) -0.1121(9) 0.279(14) Uani 1 1 d D U
H60A H 0.6587 0.2764 -0.1309 0.335 Uiso 1 1 calc R U
H60B H 0.8006 0.3086 -0.1055 0.335 Uiso 1 1 calc R U
C70 C 1.025(5) -0.382(4) -0.3748(15) 0.34(2) Uani 1 1 d . U
H70A H 1.0072 -0.3359 -0.3970 0.408 Uiso 1 1 calc R U
H70B H 1.1216 -0.3419 -0.3669 0.408 Uiso 1 1 calc R U
C67 C 0.887(4) -0.241(3) -0.2876(12) 0.287(17) Uani 1 1 d D U
H67A H 0.7937 -0.2715 -0.2987 0.344 Uiso 1 1 calc R U
H67B H 0.8896 -0.2941 -0.2655 0.344 Uiso 1 1 calc R U
C24 C 0.787(3) 0.853(2) 0.0999(8) 0.179(9) Uani 1 1 d . U
H24A H 0.7086 0.8442 0.0818 0.214 Uiso 1 1 calc R U
H24B H 0.8604 0.9299 0.0949 0.214 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'
O O 0.0106 0.0060 '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
C1 Ag1 C20 165.3(6) . .
C1 Ag1 Ag2 128.6(4) . 2_665
C20 Ag1 Ag2 66.0(4) . 2_665
C1 Ag1 Ag2 67.9(4) . .
C20 Ag1 Ag2 126.8(4) . .
Ag2 Ag1 Ag2 60.81(6) 2_665 .
Cl1 Ag2 Cl2 131.94(18) . 2_665
Cl1 Ag2 Cl2 128.61(19) . .
Cl2 Ag2 Cl2 99.35(16) 2_665 .
Cl1 Ag2 Ag1 121.66(12) . 2_665
Cl2 Ag2 Ag1 72.90(11) 2_665 2_665
Cl2 Ag2 Ag1 70.42(12) . 2_665
Cl1 Ag2 Ag2 176.59(16) . 2_665
Cl2 Ag2 Ag2 50.16(11) 2_665 2_665
Cl2 Ag2 Ag2 49.19(12) . 2_665
Ag1 Ag2 Ag2 60.90(6) 2_665 2_665
Cl1 Ag2 Ag1 119.09(12) . .
Cl2 Ag2 Ag1 69.29(12) 2_665 .
Cl2 Ag2 Ag1 70.93(11) . .
Ag1 Ag2 Ag1 119.19(6) 2_665 .
Ag2 Ag2 Ag1 58.29(5) 2_665 .
Ag2 Cl2 Ag2 80.65(16) 2_665 .
C2 N2 C1 109.1(15) . .
C2 N2 C58 127.8(16) . .
C1 N2 C58 123.0(14) . .
C1 N1 C3 111.2(18) . .
C1 N1 C4 124.4(16) . .
C3 N1 C4 124.3(18) . .
C20 N4 C21 111.4(17) . .
C20 N4 C42 127.3(15) . .
C21 N4 C42 121.3(17) . .
C22 N3 C20 109.2(18) . .
C22 N3 C23 127.3(18) . .
C20 N3 C23 123.3(15) . .
N1 C1 N2 103.9(13) . .
N1 C1 Ag1 128.4(13) . .
N2 C1 Ag1 127.2(14) . .
N4 C20 N3 103.5(14) . .
N4 C20 Ag1 127.4(13) . .
N3 C20 Ag1 127.4(14) . .
C5 C4 N1 108(2) . .
N2 C58 C59 118.4(19) . .
C3 C2 N2 111.8(15) . .
C22 C21 N4 105.2(18) . .
C43 C42 N4 117.9(19) . .
C42 C43 O1 116(2) . .
C42 C43 C44 119(2) . .
O1 C43 C44 105(2) . .
C21 C22 N3 110.6(19) . .
C2 C3 N1 103.9(17) . .
C47 C48 C49 126(3) . .
C8 C9 C10 119(3) . .
C46 C47 C48 126(3) . .
C50 C49 C48 124(3) . .
C44 C45 C46 120(3) 2_765 .
C11 C10 C9 124(3) . .
C51 C52 C53 129(3) . .
C47 C46 C45 122(3) . .
C10 C11 C12 122(3) . .
C27 C26 C25 119(3) . .
N3 C23 C24 108.6(18) . .
C26 C25 C24 111(2) . .
C26 C27 C28 118(3) . .
C29 C28 C27 124(3) . .
C30 C29 C28 120(3) . .
C62 C63 C64 122(3) . .
C29 C30 C31 117(3) . .
C69 C68 C67 123(3) . .
C64 C65 C66 115(3) . .
C73 C72 C71 109(4) . .
C61 C62 C63 115(2) . .
C65 C64 C63 123(3) . .
C58 C59 C60 102(2) . .
C35 C34 C33 126(4) . .
C32 C33 C34 124(4) . .
C35 C36 C37 110(4) . .
C38 C37 C36 103(3) . .
C62 C61 C60 118(2) . .
C67 C66 C65 115(3) . .
C68 C69 C70 121(4) . .
C70 C71 C72 115(4) . .
C15 C16 C17 113(3) . .
C54 C53 C52 130(3) . .
C50 C51 C52 128(3) . .
C30 C31 C32 119(3) . .
C51 C50 C49 126(3) . .
C36 C35 C34 125(4) . .
C33 C32 C31 123(3) . .
O2 C5 C4 113(3) . .
O2 C5 C6 93(2) . .
C4 C5 C6 105(3) . .
C45 C44 C43 121(2) 2_765 .
C55 C54 C53 127(4) . .
C12 C13 C14 122(3) . .
C15 C14 C13 120(3) . .
C9 C8 C7 118(3) . .
C8 C7 C6 122(2) . .
C55 C56 C57 131(4) . .
C54 C55 C56 126(4) . .
C7 C6 C5 115(3) . .
C13 C12 C11 123(3) . .
C16 C17 C18 115(3) . .
C14 C15 C16 117(3) . .
C19 C18 C17 119(3) . .
C61 C60 C59 92(2) . .
C71 C70 C69 121(4) . .
C66 C67 C68 122(3) . .
C23 C24 C25 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.065(13) .
Ag1 C20 2.080(15) .
Ag1 Ag2 3.227(2) 2_665
Ag1 Ag2 3.314(3) .
Ag2 Cl1 2.420(5) .
Ag2 Cl2 2.540(5) 2_665
Ag2 Cl2 2.577(5) .
Ag2 Ag1 3.227(2) 2_665
Ag2 Ag2 3.311(3) 2_665
Cl2 Ag2 2.540(5) 2_665
O1 C43 1.42(2) .
O2 C5 1.35(4) .
N2 C2 1.336(17) .
N2 C1 1.400(19) .
N2 C58 1.45(2) .
N1 C1 1.34(2) .
N1 C3 1.43(2) .
N1 C4 1.49(2) .
N4 C20 1.353(19) .
N4 C21 1.396(18) .
N4 C42 1.41(2) .
N3 C22 1.344(19) .
N3 C20 1.40(2) .
N3 C23 1.41(2) .
C4 C5 1.40(4) .
C58 C59 1.519(10) .
C2 C3 1.32(2) .
C21 C22 1.32(2) .
C42 C43 1.40(3) .
C43 C44 1.50(3) .
C48 C47 1.43(3) .
C48 C49 1.47(3) .
C9 C8 1.40(3) .
C9 C10 1.46(3) .
C47 C46 1.41(3) .
C49 C50 1.43(3) .
C45 C44 1.43(3) 2_765
C45 C46 1.45(3) .
C10 C11 1.40(3) .
C52 C51 1.41(3) .
C52 C53 1.45(3) .
C11 C12 1.45(3) .
C26 C27 1.42(3) .
C26 C25 1.51(3) .
C23 C24 1.54(3) .
C25 C24 1.56(3) .
C27 C28 1.47(3) .
C28 C29 1.47(3) .
C29 C30 1.44(3) .
C63 C62 1.522(10) .
C63 C64 1.526(10) .
C30 C31 1.45(3) .
C68 C69 1.38(4) .
C68 C67 1.529(10) .
C65 C64 1.518(10) .
C65 C66 1.525(10) .
C72 C73 1.533(10) .
C72 C71 1.534(10) .
C62 C61 1.514(10) .
C59 C60 1.551(10) .
C34 C35 1.47(4) .
C34 C33 1.47(4) .
C33 C32 1.44(3) .
C38 C37 1.527(10) .
C36 C35 1.36(4) .
C36 C37 1.531(10) .
C61 C60 1.530(10) .
C66 C67 1.36(4) .
C69 C70 1.48(5) .
C71 C70 1.40(5) .
C16 C15 1.48(3) .
C16 C17 1.49(4) .
C53 C54 1.40(3) .
C51 C50 1.37(3) .
C31 C32 1.48(3) .
C5 C6 1.535(10) .
C44 C45 1.43(3) 2_765
C54 C55 1.35(3) .
C13 C12 1.44(3) .
C13 C14 1.519(10) .
C14 C15 1.43(3) .
C8 C7 1.44(3) .
C7 C6 1.523(10) .
C56 C55 1.39(3) .
C56 C57 1.41(4) .
C17 C18 1.520(10) .
C18 C19 1.39(4) .
