#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315375.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_4315375
loop_
_publ_author_name
'Jiyong Hu'
'Jin'an Zhao'
'Qianqian Guo'
'Hongwei Hou'
'Yaoting Fan'
_publ_section_title
;
 Construction of a Ag12 High-Nuclearity Metallamacrocyclic 3D Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3679
_journal_page_last               3681
_journal_paper_doi               10.1021/ic902450c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H58.33 Ag2 N12 O3.17'
_chemical_formula_sum            'C51 H58.33 Ag2 N12 O3.17'
_chemical_formula_weight         1105.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.5892(10)
_cell_length_b                   27.5892(10)
_cell_length_c                   35.5762(17)
_cell_measurement_reflns_used    16567
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     23451.4(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10218
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10239
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+349.8055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                9866
_reflns_number_total             10239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902450c_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4315375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.050991(16) 0.258716(16) 1.005659(11) 0.02545(12) Uani 1 1 d . . .
Ag2 Ag 0.97475(2) 0.297208(18) 0.934038(12) 0.03214(13) Uani 1 1 d . . .
N1 N 1.0277(2) 0.35717(19) 0.97820(14) 0.0324(11) Uani 1 1 d . . .
N2 N 1.0538(2) 0.34292(19) 1.00353(14) 0.0304(10) Uani 1 1 d . . .
N3 N 1.0813(2) 0.3843(2) 1.02739(14) 0.0371(12) Uani 1 1 d . . .
N4 N 1.0739(2) 0.4274(2) 1.01775(15) 0.0387(12) Uani 1 1 d . . .
N7 N 1.20703(18) 0.41560(18) 0.65262(12) 0.0238(9) Uani 1 1 d . . .
N8 N 1.16573(19) 0.38111(19) 0.62878(13) 0.0286(10) Uani 1 1 d . . .
N9 N 1.12419(19) 0.39088(19) 0.63186(12) 0.0271(10) Uani 1 1 d . . .
N10 N 1.13705(18) 0.43165(18) 0.65775(12) 0.0242(9) Uani 1 1 d . . .
N11 N 0.96899(19) 0.29740(19) 0.80947(13) 0.0294(10) Uani 1 1 d . . .
N12 N 0.9702(2) 0.28680(19) 0.87207(13) 0.0296(10) Uani 1 1 d . . .
O2 O 0.97677(19) 0.22272(18) 0.78734(11) 0.0405(10) Uani 1 1 d . . .
C1 C 1.0405(3) 0.4092(2) 0.98751(17) 0.0351(13) Uani 1 1 d . . .
C2 C 1.0214(3) 0.4431(3) 0.96692(18) 0.0399(15) Uani 1 1 d . . .
C3 C 1.0605(4) 0.4960(3) 0.9542(2) 0.055(2) Uani 1 1 d . . .
H3A H 1.0989 0.5103 0.9601 0.066 Uiso 1 1 calc R . .
C4 C 1.0453(4) 0.5286(3) 0.9333(2) 0.062(2) Uani 1 1 d . . .
H4A H 1.0728 0.5644 0.9243 0.075 Uiso 1 1 calc R . .
C5 C 0.9901(5) 0.5081(4) 0.9259(3) 0.077(3) Uani 1 1 d . . .
H5A H 0.9791 0.5303 0.9118 0.093 Uiso 1 1 calc R . .
C6 C 0.9492(4) 0.4552(4) 0.9384(3) 0.065(2) Uani 1 1 d . . .
H6A H 0.9109 0.4419 0.9330 0.078 Uiso 1 1 calc R . .
C7 C 0.9646(3) 0.4218(3) 0.9588(2) 0.0479(18) Uani 1 1 d . . .
C8 C 0.9200(3) 0.3648(3) 0.9707(2) 0.0426(16) Uani 1 1 d . . .
C9 C 0.8848(3) 0.3267(4) 0.9442(2) 0.0534(19) Uani 1 1 d . . .
H9A H 0.8890 0.3376 0.9185 0.064 Uiso 1 1 calc R . .
C10 C 0.8438(3) 0.2734(4) 0.9540(2) 0.065(2) Uani 1 1 d . . .
H10A H 0.8205 0.2480 0.9352 0.078 Uiso 1 1 calc R . .
C11 C 0.8366(3) 0.2570(3) 0.9914(2) 0.0499(18) Uani 1 1 d . . .
C12 C 0.8704(3) 0.2945(3) 1.01796(19) 0.0446(16) Uani 1 1 d . . .
H12A H 0.8651 0.2839 1.0437 0.053 Uiso 1 1 calc R . .
C13 C 0.9124(3) 0.3478(3) 1.00802(19) 0.0423(15) Uani 1 1 d . . .
H13A H 0.9360 0.3729 1.0269 0.051 Uiso 1 1 calc R . .
C14 C 0.7933(4) 0.1968(4) 1.0002(2) 0.084(3) Uani 1 1 d D A .
H14A H 0.7661 0.1817 0.9792 0.101 Uiso 1 1 calc R . .
H14B H 0.8122 0.1744 1.0018 0.101 Uiso 1 1 calc R . .
N5 N 0.7631(2) 0.1904(2) 1.03514(13) 0.0411(13) Uani 1 1 d D . .
O1 O 0.7994(4) 0.1390(4) 1.0591(3) 0.043(2) Uani 0.516(8) 1 d PD A 1
N6 N 0.7178(5) 0.2043(5) 1.0828(3) 0.054(3) Uani 0.516(8) 1 d PDU A 1
C15 C 0.7740(8) 0.1642(8) 1.0643(3) 0.039(4) Uani 0.516(8) 1 d PDU A 1
C16 C 0.7441(5) 0.1714(4) 1.0971(2) 0.045(3) Uani 0.516(8) 1 d PDU A 1
C17 C 0.7359(4) 0.2191(4) 1.0490(3) 0.056(3) Uani 0.516(8) 1 d PDU A 1
C18 C 0.7888(5) 0.2009(5) 1.1287(3) 0.062(4) Uani 0.516(8) 1 d PDU A 1
H18A H 0.8198 0.1928 1.1257 0.074 Uiso 0.516(8) 1 calc PR A 1
H18B H 0.8045 0.2419 1.1277 0.074 Uiso 0.516(8) 1 calc PR A 1
C19 C 0.7580(6) 0.1771(6) 1.1662(3) 0.062(4) Uani 0.516(8) 1 d PDU A 1
H19A H 0.7473 0.2030 1.1776 0.074 Uiso 0.516(8) 1 calc PR A 1
H19B H 0.7826 0.1718 1.1840 0.074 Uiso 0.516(8) 1 calc PR A 1
C20 C 0.7054(6) 0.1203(5) 1.1574(3) 0.058(4) Uani 0.516(8) 1 d PDU A 1
H20A H 0.7089 0.0893 1.1686 0.069 Uiso 0.516(8) 1 calc PR A 1
H20B H 0.6717 0.1192 1.1680 0.069 Uiso 0.516(8) 1 calc PR A 1
C21 C 0.7001(5) 0.1138(4) 1.1144(3) 0.042(3) Uani 0.516(8) 1 d PDU A 1
H21A H 0.6619 0.1037 1.1063 0.051 Uiso 0.516(8) 1 calc PR A 1
H21B H 0.7077 0.0840 1.1061 0.051 Uiso 0.516(8) 1 calc PR A 1
C22 C 0.7287(11) 0.2635(9) 1.0263(7) 0.231 Uiso 0.516(8) 1 d PD A 1
H22A H 0.7650 0.2987 1.0244 0.277 Uiso 0.516(8) 1 calc PR A 1
H22B H 0.7152 0.2495 1.0006 0.277 Uiso 0.516(8) 1 calc PR A 1
C23 C 0.6860(12) 0.2740(11) 1.0470(11) 0.248 Uiso 0.516(8) 1 d PD A 1
H23A H 0.6824 0.3036 1.0338 0.298 Uiso 0.516(8) 1 calc PR A 1
H23B H 0.6995 0.2873 1.0728 0.298 Uiso 0.516(8) 1 calc PR A 1
C24 C 0.6289(10) 0.220(2) 1.0487(12) 0.285 Uiso 0.516(8) 1 d PD A 1
H24A H 0.6330 0.1877 1.0424 0.342 Uiso 0.516(8) 1 calc PR A 1
H24B H 0.6032 0.2225 1.0301 0.342 Uiso 0.516(8) 1 calc PR A 1
C25 C 0.6048(19) 0.214(2) 1.0888(13) 0.290 Uiso 0.516(8) 1 d PD A 1
H25A H 0.5672 0.1811 1.0898 0.435 Uiso 0.516(8) 1 calc PR A 1
H25B H 0.6027 0.2475 1.0953 0.435 Uiso 0.516(8) 1 calc PR A 1
H25C H 0.6292 0.2096 1.1068 0.435 Uiso 0.516(8) 1 calc PR A 1
O1' O 0.7988(5) 0.1557(6) 1.0811(5) 0.064(4) Uani 0.484(8) 1 d PD A 2
N6' N 0.6862(5) 0.1823(5) 1.0646(3) 0.050(3) Uani 0.484(8) 1 d PDU A 2
C15' C 0.7648(8) 0.1696(10) 1.0704(4) 0.045(4) Uani 0.484(8) 1 d PDU A 2
C16' C 0.7200(5) 0.1732(5) 1.0920(2) 0.050(3) Uani 0.484(8) 1 d PDU A 2
C17' C 0.7150(4) 0.1946(4) 1.0337(3) 0.042(3) Uani 0.484(8) 1 d PDU A 2
C18' C 0.7468(7) 0.2193(4) 1.1226(3) 0.061(4) Uani 0.484(8) 1 d PDU A 2
H18C H 0.7272 0.2411 1.1241 0.073 Uiso 0.484(8) 1 calc PR A 2
H18D H 0.7868 0.2452 1.1171 0.073 Uiso 0.484(8) 1 calc PR A 2
C19' C 0.7400(6) 0.1872(5) 1.1601(3) 0.052(4) Uani 0.484(8) 1 d PDU A 2
H19C H 0.7369 0.2081 1.1817 0.062 Uiso 0.484(8) 1 calc PR A 2
H19D H 0.7722 0.1815 1.1642 0.062 Uiso 0.484(8) 1 calc PR A 2
C20' C 0.6849(7) 0.1301(5) 1.1550(3) 0.054(4) Uani 0.484(8) 1 d PDU A 2
H20C H 0.6870 0.1003 1.1691 0.065 Uiso 0.484(8) 1 calc PR A 2
H20D H 0.6524 0.1326 1.1641 0.065 Uiso 0.484(8) 1 calc PR A 2
C21' C 0.6795(6) 0.1175(5) 1.1124(3) 0.049(4) Uani 0.484(8) 1 d PDU A 2
H21C H 0.6405 0.1036 1.1040 0.059 Uiso 0.484(8) 1 calc PR A 2
H21D H 0.6897 0.0886 1.1067 0.059 Uiso 0.484(8) 1 calc PR A 2
C22' C 0.7029(10) 0.2129(13) 0.9959(5) 0.160 Uiso 0.484(8) 1 d PD A 2
H22C H 0.7343 0.2504 0.9892 0.192 Uiso 0.484(8) 1 calc PR A 2
H22D H 0.6995 0.1863 0.9761 0.192 Uiso 0.484(8) 1 calc PR A 2
C23' C 0.6488(13) 0.2150(18) 0.9982(7) 0.183 Uiso 0.484(8) 1 d PD A 2
H23C H 0.6543 0.2464 1.0147 0.220 Uiso 0.484(8) 1 calc PR A 2
H23D H 0.6188 0.1798 1.0093 0.220 Uiso 0.484(8) 1 calc PR A 2
C24' C 0.6314(16) 0.2231(18) 0.9586(9) 0.210 Uiso 0.484(8) 1 d PD A 2
H24C H 0.5907 0.2095 0.9580 0.253 Uiso 0.484(8) 1 calc PR A 2
H24D H 0.6515 0.2633 0.9519 0.253 Uiso 0.484(8) 1 calc PR A 2
C25' C 0.646(2) 0.190(2) 0.9304(9) 0.255 Uiso 0.484(8) 1 d PD A 2
H25D H 0.6362 0.1957 0.9049 0.382 Uiso 0.484(8) 1 calc PR A 2
H25E H 0.6247 0.1501 0.9366 0.382 Uiso 0.484(8) 1 calc PR A 2
H25F H 0.6861 0.2031 0.9316 0.382 Uiso 0.484(8) 1 calc PR A 2
C26 C 1.1882(2) 0.4460(2) 0.66999(14) 0.0219(10) Uani 1 1 d . . .
C27 C 1.2209(2) 0.4901(2) 0.69789(14) 0.0220(10) Uani 1 1 d . . .
C28 C 1.2766(2) 0.5289(2) 0.68989(15) 0.0246(11) Uani 1 1 d . . .
H28A H 1.2929 0.5258 0.6672 0.030 Uiso 1 1 calc R . .
C29 C 1.3085(2) 0.5720(2) 0.71461(16) 0.0287(11) Uani 1 1 d . . .
H29A H 1.3465 0.5981 0.7089 0.034 Uiso 1 1 calc R . .
C30 C 1.2848(2) 0.5770(2) 0.74768(16) 0.0287(12) Uani 1 1 d . . .
H30A H 1.3066 0.6066 0.7646 0.034 Uiso 1 1 calc R . .
C31 C 1.2296(2) 0.5390(2) 0.75611(15) 0.0268(11) Uani 1 1 d . . .
H31A H 1.2136 0.5431 0.7786 0.032 Uiso 1 1 calc R . .
C32 C 1.1970(2) 0.4943(2) 0.73169(14) 0.0232(10) Uani 1 1 d . . .
C33 C 1.1390(2) 0.4514(2) 0.74312(14) 0.0227(10) Uani 1 1 d . . .
C34 C 1.1249(2) 0.3951(2) 0.74582(15) 0.0304(12) Uani 1 1 d . . .
H34A H 1.1522 0.3846 0.7406 0.037 Uiso 1 1 calc R . .
C35 C 1.0714(3) 0.3550(2) 0.75609(16) 0.0332(13) Uani 1 1 d . . .
H35A H 1.0622 0.3170 0.7581 0.040 Uiso 1 1 calc R . .
C36 C 1.0308(2) 0.3692(2) 0.76349(14) 0.0276(11) Uani 1 1 d . . .
C37 C 1.0448(2) 0.4248(2) 0.76090(14) 0.0265(11) Uani 1 1 d . . .
H37A H 1.0172 0.4351 0.7656 0.032 Uiso 1 1 calc R . .
C38 C 1.0988(2) 0.4658(2) 0.75149(14) 0.0245(11) Uani 1 1 d . . .
H38A H 1.1083 0.5039 0.7508 0.029 Uiso 1 1 calc R . .
C39 C 0.9720(2) 0.3238(3) 0.77293(16) 0.0340(13) Uani 1 1 d . . .
H39A H 0.9471 0.3400 0.7734 0.041 Uiso 1 1 calc R . .
H39B H 0.9584 0.2948 0.7530 0.041 Uiso 1 1 calc R . .
C40 C 0.9735(2) 0.2499(2) 0.81326(16) 0.0304(12) Uani 1 1 d . . .
C41 C 0.9755(2) 0.2408(2) 0.85498(15) 0.0313(12) Uani 1 1 d D B .
C42 C 0.9679(2) 0.3173(2) 0.84537(16) 0.0309(12) Uani 1 1 d . . .
C43 C 1.0323(3) 0.2458(3) 0.86522(17) 0.0420(15) Uani 1 1 d D . .
H43A H 1.0595 0.2842 0.8700 0.050 Uiso 0.637(16) 1 d PR B 1
H43B H 1.0454 0.2329 0.8446 0.050 Uiso 0.637(16) 1 d PR B 1
H43C H 1.0459 0.2627 0.8894 0.050 Uiso 0.363(16) 1 d PR B 2
H43D H 1.0603 0.2651 0.8463 0.050 Uiso 0.363(16) 1 d PR B 2
C44 C 1.0254(4) 0.2114(4) 0.8998(2) 0.034(3) Uani 0.637(16) 1 d PD B 1
H44A H 1.0247 0.2305 0.9232 0.041 Uiso 0.637(16) 1 calc PR B 1
H44B H 1.0540 0.2000 0.9017 0.041 Uiso 0.637(16) 1 calc PR B 1
C45 C 0.9672(5) 0.1624(4) 0.8893(4) 0.040(3) Uani 0.637(16) 1 d PD B 1
H45A H 0.9476 0.1421 0.9124 0.049 Uiso 0.637(16) 1 calc PR B 1
H45B H 0.9718 0.1360 0.8729 0.049 Uiso 0.637(16) 1 calc PR B 1
C44' C 1.0101(7) 0.1819(5) 0.8651(6) 0.049(6) Uani 0.363(16) 1 d PD B 2
H44C H 1.0087 0.1699 0.8388 0.059 Uiso 0.363(16) 1 calc PR B 2
H44D H 1.0377 0.1751 0.8785 0.059 Uiso 0.363(16) 1 calc PR B 2
C45' C 0.9523(9) 0.1441(10) 0.8829(11) 0.091(16) Uani 0.363(16) 1 d PD B 2
H45C H 0.9323 0.1060 0.8721 0.110 Uiso 0.363(16) 1 calc PR B 2
H45D H 0.9534 0.1424 0.9107 0.110 Uiso 0.363(16) 1 calc PR B 2
C46 C 0.9307(3) 0.1823(2) 0.86857(19) 0.0438(16) Uani 1 1 d D . .
H46A H 0.9108 0.1582 0.8478 0.053 Uiso 0.637(16) 1 d PR B 1
H46B H 0.9045 0.1844 0.8853 0.053 Uiso 0.637(16) 1 d PR B 1
H46C H 0.9056 0.1633 0.8481 0.053 Uiso 0.363(16) 1 d PR B 2
H46D H 0.9093 0.1868 0.8881 0.053 Uiso 0.363(16) 1 d PR B 2
C47 C 0.9626(3) 0.3682(3) 0.84986(19) 0.0427(15) Uani 1 1 d . C .
H47A H 0.9911 0.3985 0.8340 0.051 Uiso 1 1 calc R . .
H47B H 0.9705 0.3808 0.8763 0.051 Uiso 1 1 calc R . .
C48 C 0.9038(4) 0.3585(4) 0.8390(2) 0.066(2) Uani 1 1 d D . .
H48A H 0.8763 0.3293 0.8547 0.080 Uiso 0.70(2) 1 d PR C 1
H48B H 0.8959 0.3462 0.8134 0.080 Uiso 0.70(2) 1 d PR C 1
H48C H 0.8804 0.3456 0.8609 0.080 Uiso 0.30(2) 1 d PR C 2
H48D H 0.8879 0.3290 0.8207 0.080 Uiso 0.30(2) 1 d PR C 2
C49 C 0.8992(6) 0.4115(5) 0.8441(5) 0.075(4) Uani 0.70(2) 1 d PDU C 1
H49A H 0.8608 0.4026 0.8373 0.089 Uiso 0.70(2) 1 calc PR C 1
H49B H 0.9050 0.4223 0.8710 0.089 Uiso 0.70(2) 1 calc PR C 1
C50 C 0.9413(8) 0.4616(8) 0.8205(6) 0.132(8) Uani 0.70(2) 1 d PDU C 1
H50A H 0.9360 0.4937 0.8251 0.198 Uiso 0.70(2) 1 calc PR C 1
H50B H 0.9352 0.4517 0.7938 0.198 Uiso 0.70(2) 1 calc PR C 1
H50C H 0.9795 0.4714 0.8274 0.198 Uiso 0.70(2) 1 calc PR C 1
C49' C 0.9006(15) 0.4090(11) 0.8235(13) 0.088(7) Uani 0.30(2) 1 d PDU C 2
H49C H 0.9219 0.4411 0.8406 0.106 Uiso 0.30(2) 1 calc PR C 2
H49D H 0.9200 0.4192 0.7989 0.106 Uiso 0.30(2) 1 calc PR C 2
C50' C 0.8421(16) 0.402(2) 0.8181(16) 0.14(2) Uani 0.30(2) 1 d PDU C 2
H50D H 0.8457 0.4368 0.8085 0.210 Uiso 0.30(2) 1 calc PR C 2
H50E H 0.8224 0.3926 0.8422 0.210 Uiso 0.30(2) 1 calc PR C 2
H50F H 0.8208 0.3716 0.8001 0.210 Uiso 0.30(2) 1 calc PR C 2
C51 C 0.6815(11) 0.1807(9) 0.9128(6) 0.092(7) Uani 0.50 1 d P D 1
O3 O 0.6353(5) 0.1311(5) 0.9165(3) 0.062(3) Uani 0.50 1 d P D 1
O4 O 0.6362(17) 0.2575(17) 1.1626(11) 0.280(18) Uiso 0.50 1 d PD . .
C52 C 0.6555(9) 0.2297(9) 1.1371(6) 0.080(5) Uiso 0.50 1 d PD . .
O5 O 0.6667 0.3333 0.1706(11) 0.148 Uiso 0.50 3 d SP . .
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'
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
_geom_angle_publ_flag
N7 Ag1 N10 133.01(16) 16_756 6_665 ?
N7 Ag1 N2 123.02(17) 16_756 . ?
N10 Ag1 N2 103.60(17) 6_665 . ?
N1 Ag2 N12 140.69(18) . . ?
N1 Ag2 N9 103.43(17) . 6_665 ?
N12 Ag2 N9 111.32(16) . 6_665 ?
N2 N1 C1 104.9(5) . . ?
N2 N1 Ag2 120.8(3) . . ?
C1 N1 Ag2 134.3(4) . . ?
N3 N2 N1 110.0(4) . . ?
N3 N2 Ag1 125.0(4) . . ?
N1 N2 Ag1 125.1(4) . . ?
N2 N3 N4 109.1(5) . . ?
C1 N4 N3 104.6(5) . . ?
C26 N7 N8 105.9(4) . . ?
C26 N7 Ag1 132.5(3) . 16_756 ?
N8 N7 Ag1 121.2(3) . 16_756 ?
N9 N8 N7 108.6(4) . . ?
N8 N9 N10 109.6(4) . . ?
N8 N9 Ag2 127.8(3) . 8_644 ?
N10 N9 Ag2 122.5(3) . 8_644 ?
C26 N10 N9 105.5(4) . . ?
C26 N10 Ag1 134.1(3) . 8_644 ?
N9 N10 Ag1 120.4(3) . 8_644 ?
C40 N11 C42 108.3(4) . . ?
C40 N11 C39 123.0(5) . . ?
C42 N11 C39 128.3(5) . . ?
C42 N12 C41 108.4(5) . . ?
C42 N12 Ag2 131.6(4) . . ?
C41 N12 Ag2 119.7(3) . . ?
N1 C1 N4 111.4(6) . . ?
N1 C1 C2 124.8(6) . . ?
N4 C1 C2 123.8(5) . . ?
C3 C2 C7 119.5(7) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C2 C1 121.0(6) . . ?
C2 C3 C4 122.0(9) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 118.3(8) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C5 120.1(9) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 118.5(7) . . ?
C6 C7 C8 118.7(8) . . ?
C2 C7 C8 122.8(6) . . ?
C13 C8 C9 117.7(7) . . ?
C13 C8 C7 122.0(7) . . ?
C9 C8 C7 120.3(6) . . ?
C10 C9 C8 121.9(7) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 118.9(7) . . ?
C12 C11 C14 123.6(7) . . ?
C10 C11 C14 117.4(7) . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C8 C13 C12 120.4(7) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
N5 C14 C11 113.4(6) . . ?
N5 C14 H14A 108.9 . . ?
C11 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 N5 C17' 122.6(8) . . ?
C15 N5 C15' 17.1(7) . . ?
C17' N5 C15' 107.4(7) . . ?
C15 N5 C17 110.1(7) . . ?
C17' N5 C17 34.5(6) . . ?
C15' N5 C17 93.0(8) . . ?
C15 N5 C14 116.3(8) . . ?
C17' N5 C14 118.0(8) . . ?
C15' N5 C14 133.2(8) . . ?
C17 N5 C14 131.1(8) . . ?
C17 N6 C16 106.2(9) . . ?
O1 C15 N5 121.4(10) . . ?
O1 C15 C16 134.7(10) . . ?
N5 C15 C16 103.7(7) . . ?
C15 C16 N6 106.2(7) . . ?
C15 C16 C18 106.6(11) . . ?
N6 C16 C18 115.0(11) . . ?
C15 C16 C21 111.7(11) . . ?
N6 C16 C21 112.5(10) . . ?
C18 C16 C21 104.8(5) . . ?
N6 C17 N5 112.2(9) . . ?
N6 C17 C22 123.4(9) . . ?
N5 C17 C22 124.4(12) . . ?
C19 C18 C16 106.1(6) . . ?
C19 C18 H18A 110.5 . . ?
C16 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C16 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 C20 107.2(5) . . ?
C18 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C19 107.8(5) . . ?
C21 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 C16 107.0(5) . . ?
C20 C21 H21A 110.3 . . ?
C16 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
C16 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 C17 108.2(8) . . ?
C23 C22 H22A 110.1 . . ?
C17 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C17 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 C24 110.7(10) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 108.8(10) . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17' N6' C16' 104.4(9) . . ?
O1' C15' N5 126.4(12) . . ?
O1' C15' C16' 129.9(11) . . ?
N5 C15' C16' 103.6(7) . . ?
N6' C16' C15' 106.9(8) . . ?
N6' C16' C21' 106.1(10) . . ?
C15' C16' C21' 112.5(13) . . ?
N6' C16' C18' 114.3(12) . . ?
C15' C16' C18' 110.1(14) . . ?
C21' C16' C18' 107.1(5) . . ?
N6' C17' N5 115.6(9) . . ?
N6' C17' C22' 128.5(10) . . ?
N5 C17' C22' 115.9(10) . . ?
C16' C18' C19' 105.1(6) . . ?
C16' C18' H18C 110.7 . . ?
C19' C18' H18C 110.7 . . ?
C16' C18' H18D 110.7 . . ?
C19' C18' H18D 110.7 . . ?
H18C C18' H18D 108.8 . . ?
C18' C19' C20' 104.8(6) . . ?
C18' C19' H19C 110.8 . . ?
C20' C19' H19C 110.8 . . ?
C18' C19' H19D 110.8 . . ?
C20' C19' H19D 110.8 . . ?
H19C C19' H19D 108.9 . . ?
C21' C20' C19' 106.1(6) . . ?
C21' C20' H20C 110.5 . . ?
C19' C20' H20C 110.5 . . ?
C21' C20' H20D 110.5 . . ?
C19' C20' H20D 110.5 . . ?
H20C C20' H20D 108.7 . . ?
C20' C21' C16' 107.2(5) . . ?
C20' C21' H21C 110.3 . . ?
C16' C21' H21C 110.3 . . ?
C20' C21' H21D 110.3 . . ?
C16' C21' H21D 110.3 . . ?
H21C C21' H21D 108.5 . . ?
C23' C22' C17' 110.3(10) . . ?
C23' C22' H22C 109.6 . . ?
C17' C22' H22C 109.6 . . ?
C23' C22' H22D 109.6 . . ?
C17' C22' H22D 109.6 . . ?
H22C C22' H22D 108.1 . . ?
C22' C23' C24' 109.8(10) . . ?
C22' C23' H23C 109.7 . . ?
C24' C23' H23C 109.7 . . ?
C22' C23' H23D 109.7 . . ?
C24' C23' H23D 109.7 . . ?
H23C C23' H23D 108.2 . . ?
C25' C24' C23' 108.5(9) . . ?
C25' C24' H24C 110.0 . . ?
C23' C24' H24C 110.0 . . ?
C25' C24' H24D 110.0 . . ?
C23' C24' H24D 110.0 . . ?
H24C C24' H24D 108.4 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N10 C26 N7 110.4(4) . . ?
N10 C26 C27 125.7(5) . . ?
N7 C26 C27 123.9(5) . . ?
C28 C27 C32 119.6(5) . . ?
C28 C27 C26 118.7(5) . . ?
C32 C27 C26 121.7(5) . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C27 118.7(5) . . ?
C31 C32 C33 119.3(5) . . ?
C27 C32 C33 121.9(5) . . ?
C38 C33 C34 119.0(5) . . ?
C38 C33 C32 121.6(5) . . ?
C34 C33 C32 119.3(5) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 121.0(5) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 C39 121.7(5) . . ?
C35 C36 C39 119.4(5) . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
N11 C39 C36 112.3(5) . . ?
N11 C39 H39A 109.1 . . ?
C36 C39 H39A 109.1 . . ?
N11 C39 H39B 109.1 . . ?
C36 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
O2 C40 N11 125.3(5) . . ?
O2 C40 C41 128.4(5) . . ?
N11 C40 C41 106.3(5) . . ?
N12 C41 C40 103.5(4) . . ?
N12 C41 C46 113.5(5) . . ?
C40 C41 C46 113.9(5) . . ?
N12 C41 C43 111.0(5) . . ?
C40 C41 C43 109.6(5) . . ?
C46 C41 C43 105.5(5) . . ?
N12 C42 N11 113.4(5) . . ?
N12 C42 C47 126.5(5) . . ?
N11 C42 C47 120.0(5) . . ?
C44 C43 C41 109.4(6) . . ?
C44 C43 C44' 55.4(9) . . ?
C41 C43 C44' 95.3(8) . . ?
C44 C43 H43A 109.6 . . ?
C41 C43 H43A 109.6 . . ?
C44' C43 H43A 154.7 . . ?
C44 C43 H43B 110.1 . . ?
C41 C43 H43B 109.9 . . ?
C44' C43 H43B 65.5 . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43C 58.0 . . ?
C41 C43 H43C 112.8 . . ?
C44' C43 H43C 113.0 . . ?
H43A C43 H43C 53.5 . . ?
H43B C43 H43C 137.2 . . ?
C44 C43 H43D 137.5 . . ?
C41 C43 H43D 112.4 . . ?
C44' C43 H43D 112.5 . . ?
H43A C43 H43D 62.8 . . ?
H43B C43 H43D 47.6 . . ?
H43C C43 H43D 110.2 . . ?
C43 C44 C45 95.8(7) . . ?
C43 C44 H43C 39.2 . . ?
C45 C44 H43C 125.9 . . ?
C43 C44 H44A 112.6 . . ?
C45 C44 H44A 112.6 . . ?
H43C C44 H44A 77.0 . . ?
C43 C44 H44B 112.6 . . ?
C45 C44 H44B 112.6 . . ?
H43C C44 H44B 112.7 . . ?
H44A C44 H44B 110.1 . . ?
C44 C45 C46 112.4(7) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45' C44' C43 117.1(14) . . ?
C45' C44' H43B 146.3 . . ?
C43 C44' H43B 37.2 . . ?
C45' C44' H44C 108.0 . . ?
C43 C44' H44C 108.0 . . ?
H43B C44' H44C 75.0 . . ?
C45' C44' H44D 108.0 . . ?
C43 C44' H44D 108.0 . . ?
H43B C44' H44D 102.6 . . ?
H44C C44' H44D 107.3 . . ?
C46 C45' C44' 91.5(11) . . ?
C46 C45' H45C 113.4 . . ?
C44' C45' H45C 113.4 . . ?
C46 C45' H45D 113.4 . . ?
C44' C45' H45D 113.4 . . ?
H45C C45' H45D 110.7 . . ?
C45' C46 C41 116.1(9) . . ?
C45' C46 C45 19.2(14) . . ?
C41 C46 C45 101.3(6) . . ?
C45' C46 H46A 93.7 . . ?
C41 C46 H46A 111.5 . . ?
C45 C46 H46A 111.5 . . ?
C45' C46 H46B 113.5 . . ?
C41 C46 H46B 111.4 . . ?
C45 C46 H46B 111.6 . . ?
H46A C46 H46B 109.4 . . ?
C45' C46 H46C 107.5 . . ?
C41 C46 H46C 108.3 . . ?
C45 C46 H46C 125.8 . . ?
H46A C46 H46C 14.8 . . ?
H46B C46 H46C 98.4 . . ?
C45' C46 H46D 108.8 . . ?
C41 C46 H46D 108.3 . . ?
C45 C46 H46D 104.5 . . ?
H46A C46 H46D 118.2 . . ?
H46B C46 H46D 9.2 . . ?
H46C C46 H46D 107.5 . . ?
C42 C47 C48 113.3(6) . . ?
C42 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C42 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C49' C48 C49 27.8(17) . . ?
C49' C48 C47 117.3(15) . . ?
C49 C48 C47 112.4(9) . . ?
C49' C48 H48A 125.8 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48A 108.8 . . ?
C49' C48 H48B 82.7 . . ?
C49 C48 H48B 109.6 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 108.0 . . ?
C49' C48 H48C 107.0 . . ?
C49 C48 H48C 83.9 . . ?
C47 C48 H48C 108.3 . . ?
H48A C48 H48C 27.9 . . ?
H48B C48 H48C 130.5 . . ?
C49' C48 H48D 108.1 . . ?
C49 C48 H48D 131.5 . . ?
C47 C48 H48D 108.1 . . ?
H48A C48 H48D 81.4 . . ?
H48B C48 H48D 29.2 . . ?
H48C C48 H48D 107.6 . . ?
C50 C49 C48 113.9(12) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50' C49' C48 117(3) . . ?
C50' C49' H49C 108.0 . . ?
C48 C49' H49C 108.0 . . ?
C50' C49' H49D 108.0 . . ?
C48 C49' H49D 108.0 . . ?
H49C C49' H49D 107.2 . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
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
Ag1 N7 2.211(4) 16_756 ?
Ag1 N10 2.258(4) 6_665 ?
Ag1 N2 2.286(5) . ?
Ag2 N1 2.219(5) . ?
Ag2 N12 2.219(5) . ?
Ag2 N9 2.379(4) 6_665 ?
N1 N2 1.331(7) . ?
N1 C1 1.336(7) . ?
N2 N3 1.316(7) . ?
N3 N4 1.345(7) . ?
N4 C1 1.340(9) . ?
N7 C26 1.339(7) . ?
N7 N8 1.356(6) . ?
N7 Ag1 2.211(4) 16_756 ?
N8 N9 1.307(6) . ?
N9 N10 1.357(6) . ?
N9 Ag2 2.379(4) 8_644 ?
N10 C26 1.333(7) . ?
N10 Ag1 2.258(4) 8_644 ?
N11 C40 1.385(7) . ?
N11 C42 1.397(7) . ?
N11 C39 1.472(7) . ?
N12 C42 1.292(7) . ?
N12 C41 1.480(7) . ?
O2 C40 1.219(7) . ?
C1 C2 1.478(9) . ?
C2 C3 1.388(9) . ?
C2 C7 1.401(11) . ?
C3 C4 1.385(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.359(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.494(10) . ?
C8 C13 1.390(9) . ?
C8 C9 1.383(11) . ?
C9 C10 1.379(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.366(10) . ?
C11 C14 1.516(11) . ?
C12 C13 1.387(10) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 N5 1.458(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N5 C15 1.383(9) . ?
N5 C17' 1.388(8) . ?
N5 C15' 1.390(9) . ?
N5 C17 1.424(8) . ?
O1 C15 1.224(9) . ?
N6 C17 1.284(9) . ?
N6 C16 1.508(9) . ?
C15 C16 1.499(9) . ?
C16 C18 1.563(9) . ?
C16 C21 1.566(8) . ?
C17 C22 1.560(9) . ?
C18 C19 1.541(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.545(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.537(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.533(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.548(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1' C15' 1.236(9) . ?
N6' C17' 1.299(9) . ?
N6' C16' 1.455(9) . ?
C15' C16' 1.500(9) . ?
C16' C21' 1.555(8) . ?
C16' C18' 1.555(9) . ?
C17' C22' 1.530(10) . ?
C18' C19' 1.558(9) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.558(9) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.545(8) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.525(10) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.541(10) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.541(10) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C27 1.477(7) . ?
C27 C28 1.395(7) . ?
C27 C32 1.404(7) . ?
C28 C29 1.384(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.405(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.495(7) . ?
C33 C38 1.383(7) . ?
C33 C34 1.402(7) . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(8) . ?
C36 C39 1.510(8) . ?
C37 C38 1.387(8) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.511(7) . ?
C41 C46 1.540(5) . ?
C41 C43 1.547(6) . ?
C42 C47 1.490(8) . ?
C43 C44 1.507(7) . ?
C43 C44' 1.550(9) . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9601 . ?
C43 H43C 0.9599 . ?
C43 H43D 0.9600 . ?
C44 C45 1.542(9) . ?
C44 H43C 1.2882 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.552(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44' C45' 1.539(10) . ?
C44' H43B 1.4449 . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' C46 1.535(10) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46 H46A 0.9602 . ?
C46 H46B 0.9598 . ?
C46 H46C 0.9601 . ?
C46 H46D 0.9597 . ?
C47 C48 1.554(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49' 1.544(10) . ?
C48 C49 1.542(9) . ?
C48 H48A 0.9598 . ?
C48 H48B 0.9599 . ?
C48 H48C 0.9597 . ?
C48 H48D 0.9599 . ?
C49 C50 1.537(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49' C50' 1.538(10) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51 O3 1.33(2) . ?
O4 C52 1.452(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 Ag2 N1 N2 -116.5(4) . . . . ?
N9 Ag2 N1 N2 35.4(4) 6_665 . . . ?
N12 Ag2 N1 C1 65.6(6) . . . . ?
N9 Ag2 N1 C1 -142.5(5) 6_665 . . . ?
C1 N1 N2 N3 0.3(6) . . . . ?
Ag2 N1 N2 N3 -178.2(4) . . . . ?
C1 N1 N2 Ag1 179.7(4) . . . . ?
Ag2 N1 N2 Ag1 1.3(6) . . . . ?
N7 Ag1 N2 N3 -46.1(5) 16_756 . . . ?
N10 Ag1 N2 N3 140.0(4) 6_665 . . . ?
N7 Ag1 N2 N1 134.5(4) 16_756 . . . ?
N10 Ag1 N2 N1 -39.4(4) 6_665 . . . ?
N1 N2 N3 N4 -0.6(6) . . . . ?
Ag1 N2 N3 N4 179.9(4) . . . . ?
N2 N3 N4 C1 0.7(6) . . . . ?
C26 N7 N8 N9 0.2(6) . . . . ?
Ag1 N7 N8 N9 173.9(3) 16_756 . . . ?
N7 N8 N9 N10 -0.2(6) . . . . ?
N7 N8 N9 Ag2 -177.4(3) . . . 8_644 ?
N8 N9 N10 C26 0.1(6) . . . . ?
Ag2 N9 N10 C26 177.5(3) 8_644 . . . ?
N8 N9 N10 Ag1 -178.3(3) . . . 8_644 ?
Ag2 N9 N10 Ag1 -1.0(5) 8_644 . . 8_644 ?
N1 Ag2 N12 C42 -58.1(6) . . . . ?
N9 Ag2 N12 C42 151.4(5) 6_665 . . . ?
N1 Ag2 N12 C41 115.4(4) . . . . ?
N9 Ag2 N12 C41 -35.1(4) 6_665 . . . ?
N2 N1 C1 N4 0.2(6) . . . . ?
Ag2 N1 C1 N4 178.3(4) . . . . ?
N2 N1 C1 C2 179.1(5) . . . . ?
Ag2 N1 C1 C2 -2.7(9) . . . . ?
N3 N4 C1 N1 -0.6(6) . . . . ?
N3 N4 C1 C2 -179.5(5) . . . . ?
N1 C1 C2 C3 -125.7(7) . . . . ?
N4 C1 C2 C3 53.1(9) . . . . ?
N1 C1 C2 C7 51.9(9) . . . . ?
N4 C1 C2 C7 -129.3(7) . . . . ?
C7 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 176.9(7) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C4 C5 C6 C7 -0.5(14) . . . . ?
C5 C6 C7 C2 1.2(12) . . . . ?
C5 C6 C7 C8 -177.9(7) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
C1 C2 C7 C6 -178.2(6) . . . . ?
C3 C2 C7 C8 178.5(6) . . . . ?
C1 C2 C7 C8 0.8(10) . . . . ?
C6 C7 C8 C13 -124.4(8) . . . . ?
C2 C7 C8 C13 56.5(9) . . . . ?
C6 C7 C8 C9 55.8(9) . . . . ?
C2 C7 C8 C9 -123.3(8) . . . . ?
C13 C8 C9 C10 -0.8(11) . . . . ?
C7 C8 C9 C10 179.0(7) . . . . ?
C8 C9 C10 C11 0.8(13) . . . . ?
C9 C10 C11 C12 0.4(13) . . . . ?
C9 C10 C11 C14 -176.2(9) . . . . ?
C10 C11 C12 C13 -1.6(12) . . . . ?
C14 C11 C12 C13 174.8(8) . . . . ?
C9 C8 C13 C12 -0.4(10) . . . . ?
C7 C8 C13 C12 179.8(6) . . . . ?
C11 C12 C13 C8 1.6(11) . . . . ?
C12 C11 C14 N5 40.1(13) . . . . ?
C10 C11 C14 N5 -143.5(8) . . . . ?
C11 C14 N5 C15 -110.9(13) . . . . ?
C11 C14 N5 C17' 88.4(10) . . . . ?
C11 C14 N5 C15' -107.0(18) . . . . ?
C11 C14 N5 C17 49.1(13) . . . . ?
C17' N5 C15 O1 147.1(15) . . . . ?
C15' N5 C15 O1 177(8) . . . . ?
C17 N5 C15 O1 -176.8(16) . . . . ?
C14 N5 C15 O1 -13(2) . . . . ?
C17' N5 C15 C16 -28.3(18) . . . . ?
C15' N5 C15 C16 2(5) . . . . ?
C17 N5 C15 C16 7.9(16) . . . . ?
C14 N5 C15 C16 172.0(9) . . . . ?
O1 C15 C16 N6 -175(2) . . . . ?
N5 C15 C16 N6 -0.9(16) . . . . ?
O1 C15 C16 C18 62(3) . . . . ?
N5 C15 C16 C18 -124.1(12) . . . . ?
O1 C15 C16 C21 -52(3) . . . . ?
N5 C15 C16 C21 122.0(12) . . . . ?
C17 N6 C16 C15 -7.0(14) . . . . ?
C17 N6 C16 C18 110.7(9) . . . . ?
C17 N6 C16 C21 -129.4(9) . . . . ?
C16 N6 C17 N5 12.2(11) . . . . ?
C16 N6 C17 C22 -167.6(11) . . . . ?
C15 N5 C17 N6 -13.7(13) . . . . ?
C17' N5 C17 N6 105.0(11) . . . . ?
C15' N5 C17 N6 -11.8(13) . . . . ?
C14 N5 C17 N6 -174.6(9) . . . . ?
C15 N5 C17 C22 166.2(13) . . . . ?
C17' N5 C17 C22 -75.1(12) . . . . ?
C15' N5 C17 C22 168.0(13) . . . . ?
C14 N5 C17 C22 5.3(9) . . . . ?
C15 C16 C18 C19 -145.7(12) . . . . ?
N6 C16 C18 C19 96.9(13) . . . . ?
C21 C16 C18 C19 -27.2(15) . . . . ?
C16 C18 C19 C20 21.8(18) . . . . ?
C18 C19 C20 C21 -7.7(19) . . . . ?
C19 C20 C21 C16 -9.4(18) . . . . ?
C15 C16 C21 C20 137.5(12) . . . . ?
N6 C16 C21 C20 -103.2(13) . . . . ?
C18 C16 C21 C20 22.5(15) . . . . ?
N6 C17 C22 C23 -13.2(18) . . . . ?
N5 C17 C22 C23 166.9(18) . . . . ?
C17 C22 C23 C24 -62(3) . . . . ?
C22 C23 C24 C25 136(4) . . . . ?
C15 N5 C15' O1' 20(4) . . . . ?
C17' N5 C15' O1' 173(2) . . . . ?
C17 N5 C15' O1' -155(2) . . . . ?
C14 N5 C15' O1' 8(4) . . . . ?
C15 N5 C15' C16' -165(7) . . . . ?
C17' N5 C15' C16' -11.3(18) . . . . ?
C17 N5 C15' C16' 20.7(15) . . . . ?
C14 N5 C15' C16' -177.1(9) . . . . ?
C17' N6' C16' C15' -12.2(15) . . . . ?
C17' N6' C16' C21' -132.4(9) . . . . ?
C17' N6' C16' C18' 109.9(10) . . . . ?
O1' C15' C16' N6' -170(2) . . . . ?
N5 C15' C16' N6' 14.5(19) . . . . ?
O1' C15' C16' C21' -54(3) . . . . ?
N5 C15' C16' C21' 130.6(13) . . . . ?
O1' C15' C16' C18' 65(3) . . . . ?
N5 C15' C16' C18' -110.1(14) . . . . ?
C16' N6' C17' N5 5.4(12) . . . . ?
C16' N6' C17' C22' -174.6(12) . . . . ?
C15 N5 C17' N6' 13.0(14) . . . . ?
C15' N5 C17' N6' 4.1(15) . . . . ?
C17 N5 C17' N6' -64.9(11) . . . . ?
C14 N5 C17' N6' 172.5(8) . . . . ?
C15 N5 C17' C22' -166.9(15) . . . . ?
C15' N5 C17' C22' -175.8(15) . . . . ?
C17 N5 C17' C22' 115.2(11) . . . . ?
C14 N5 C17' C22' -7.5(9) . . . . ?
N6' C16' C18' C19' 138.4(12) . . . . ?
C15' C16' C18' C19' -101.4(13) . . . . ?
C21' C16' C18' C19' 21.2(16) . . . . ?
C16' C18' C19' C20' -31.0(16) . . . . ?
C18' C19' C20' C21' 29.2(17) . . . . ?
C19' C20' C21' C16' -16.2(17) . . . . ?
N6' C16' C21' C20' -125.6(13) . . . . ?
C15' C16' C21' C20' 117.9(14) . . . . ?
C18' C16' C21' C20' -3.2(17) . . . . ?
N6' C17' C22' C23' -1(3) . . . . ?
N5 C17' C22' C23' 179(2) . . . . ?
C17' C22' C23' C24' -170(2) . . . . ?
C22' C23' C24' C25' 37(5) . . . . ?
N9 N10 C26 N7 0.0(6) . . . . ?
Ag1 N10 C26 N7 178.2(3) 8_644 . . . ?
N9 N10 C26 C27 178.3(5) . . . . ?
Ag1 N10 C26 C27 -3.5(8) 8_644 . . . ?
N8 N7 C26 N10 -0.1(6) . . . . ?
Ag1 N7 C26 N10 -172.8(3) 16_756 . . . ?
N8 N7 C26 C27 -178.5(5) . . . . ?
Ag1 N7 C26 C27 8.9(7) 16_756 . . . ?
N10 C26 C27 C28 -132.1(5) . . . . ?
N7 C26 C27 C28 46.1(7) . . . . ?
N10 C26 C27 C32 46.8(7) . . . . ?
N7 C26 C27 C32 -135.1(5) . . . . ?
C32 C27 C28 C29 -0.8(8) . . . . ?
C26 C27 C28 C29 178.1(5) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C27 -2.3(8) . . . . ?
C30 C31 C32 C33 175.0(5) . . . . ?
C28 C27 C32 C31 2.1(7) . . . . ?
C26 C27 C32 C31 -176.7(5) . . . . ?
C28 C27 C32 C33 -175.1(5) . . . . ?
C26 C27 C32 C33 6.0(7) . . . . ?
C31 C32 C33 C38 58.5(7) . . . . ?
C27 C32 C33 C38 -124.3(6) . . . . ?
C31 C32 C33 C34 -120.9(6) . . . . ?
C27 C32 C33 C34 56.3(7) . . . . ?
C38 C33 C34 C35 1.1(8) . . . . ?
C32 C33 C34 C35 -179.6(5) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
C34 C35 C36 C39 177.2(5) . . . . ?
C35 C36 C37 C38 -0.7(8) . . . . ?
C39 C36 C37 C38 -178.8(5) . . . . ?
C34 C33 C38 C37 -2.6(8) . . . . ?
C32 C33 C38 C37 178.0(5) . . . . ?
C36 C37 C38 C33 2.5(8) . . . . ?
C40 N11 C39 C36 -92.5(7) . . . . ?
C42 N11 C39 C36 79.5(7) . . . . ?
C37 C36 C39 N11 -114.2(6) . . . . ?
C35 C36 C39 N11 67.8(7) . . . . ?
C42 N11 C40 O2 -178.4(6) . . . . ?
C39 N11 C40 O2 -5.0(9) . . . . ?
C42 N11 C40 C41 -0.2(6) . . . . ?
C39 N11 C40 C41 173.2(5) . . . . ?
C42 N12 C41 C40 -2.1(6) . . . . ?
Ag2 N12 C41 C40 -176.9(3) . . . . ?
C42 N12 C41 C46 -126.1(5) . . . . ?
Ag2 N12 C41 C46 59.1(6) . . . . ?
C42 N12 C41 C43 115.4(5) . . . . ?
Ag2 N12 C41 C43 -59.5(5) . . . . ?
O2 C40 C41 N12 179.4(6) . . . . ?
N11 C40 C41 N12 1.3(5) . . . . ?
O2 C40 C41 C46 -56.9(8) . . . . ?
N11 C40 C41 C46 125.0(5) . . . . ?
O2 C40 C41 C43 61.0(8) . . . . ?
N11 C40 C41 C43 -117.1(5) . . . . ?
C41 N12 C42 N11 2.1(6) . . . . ?
Ag2 N12 C42 N11 176.1(4) . . . . ?
C41 N12 C42 C47 -179.8(6) . . . . ?
Ag2 N12 C42 C47 -5.8(9) . . . . ?
C40 N11 C42 N12 -1.2(7) . . . . ?
C39 N11 C42 N12 -174.1(5) . . . . ?
C40 N11 C42 C47 -179.4(5) . . . . ?
C39 N11 C42 C47 7.7(9) . . . . ?
N12 C41 C43 C44 93.2(6) . . . . ?
C40 C41 C43 C44 -153.1(6) . . . . ?
C46 C41 C43 C44 -30.1(7) . . . . ?
N12 C41 C43 C44' 148.3(8) . . . . ?
C40 C41 C43 C44' -97.9(9) . . . . ?
C46 C41 C43 C44' 25.1(9) . . . . ?
C41 C43 C44 C45 38.6(9) . . . . ?
C44' C43 C44 C45 -44.3(12) . . . . ?
C43 C44 C45 C46 -35.6(12) . . . . ?
C44 C43 C44' C45' 68.7(19) . . . . ?
C41 C43 C44' C45' -41(2) . . . . ?
C43 C44' C45' C46 36(3) . . . . ?
C44' C45' C46 C41 -15(3) . . . . ?
C44' C45' C46 C45 -57(3) . . . . ?
N12 C41 C46 C45' -128.8(18) . . . . ?
C40 C41 C46 C45' 113.1(18) . . . . ?
C43 C41 C46 C45' -7.2(19) . . . . ?
N12 C41 C46 C45 -115.7(8) . . . . ?
C40 C41 C46 C45 126.1(8) . . . . ?
C43 C41 C46 C45 5.9(8) . . . . ?
C44 C45 C46 C45' 161(5) . . . . ?
C44 C45 C46 C41 19.3(12) . . . . ?
N12 C42 C47 C48 -107.4(7) . . . . ?
N11 C42 C47 C48 70.5(7) . . . . ?
C42 C47 C48 C49' -150(2) . . . . ?
C42 C47 C48 C49 179.6(8) . . . . ?
C49' C48 C49 C50 -47(3) . . . . ?
C47 C48 C49 C50 59.6(17) . . . . ?
C49 C48 C49' C50' -85(5) . . . . ?
C47 C48 C49' C50' -171(3) . . . . ?
