#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/23/7012358.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_7012358
loop_
_publ_author_name
'Mark W. Glenny'
'Alexander J. Blake'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Anion effects in selective bifunctional metal salt extractants based
 on aza-thioether macrocycles: co-operative cation--anion binding?
;
_journal_issue                   10
_journal_name_full               'Dalton Trans.'
_journal_page_first              1941
_journal_page_last               1951
_journal_paper_doi               10.1039/b210391p
_journal_year                    2003
_chemical_formula_moiety         'C48 H92 Ag2 N12 O10 S4 2+, 2(N O3 -)'
_chemical_formula_sum            'C48 H92 Ag2 N14 O16 S4'
_chemical_formula_weight         1465.34
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson methods'
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.6089(12)
_cell_angle_beta                 96.4705(12)
_cell_angle_gamma                110.9970(16)
_cell_formula_units_Z            2
_cell_length_a                   12.8639(3)
_cell_length_b                   15.5509(4)
_cell_length_c                   17.1342(7)
_cell_measurement_reflns_used    53185
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.9
_cell_volume                     3159.85(17)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997); COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'SHELXTL/PC v5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Enraf Nonius kappaCCD area detector'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_av_sigmaI/netI    0.143
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46416
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                7759
_reflns_number_total             14123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210391p.txt
_cod_data_source_block           L1.AgNO3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012358
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.75484(3) 0.89567(2) 0.71870(2) 0.03010(11) Uani 1 1 d . . .
S1 S 0.61796(10) 0.68089(8) 0.70276(7) 0.0358(3) Uani 1 1 d . . .
N1 N 0.7654(3) 0.4768(2) 0.8256(2) 0.0306(9) Uani 1 1 d . . .
C1 C 0.6582(4) 0.4502(3) 0.8583(3) 0.0330(11) Uani 1 1 d . . .
H1A H 0.6489 0.3946 0.8863 0.040 Uiso 1 1 calc R . .
H1B H 0.5954 0.4331 0.8141 0.040 Uiso 1 1 calc R . .
O1 O 0.6796(3) 0.5939(2) 0.56732(18) 0.0357(8) Uani 1 1 d . . .
O1A O -0.0602(3) 0.6280(2) 0.0440(2) 0.0488(9) Uani 1 1 d . . .
N1A N 0.0010(4) 0.7096(3) 0.0695(2) 0.0394(10) Uani 1 1 d . . .
Ag2 Ag 0.77666(3) 0.61843(2) 0.76557(2) 0.03230(11) Uani 1 1 d . . .
S2 S 0.87156(10) 0.54316(8) 0.66411(7) 0.0371(3) Uani 1 1 d . . .
O2 O 0.9712(3) 0.6371(2) 0.8568(2) 0.0429(8) Uani 1 1 d . . .
C2 C 0.6504(4) 0.5260(3) 0.9151(3) 0.0352(11) Uani 1 1 d . . .
H2A H 0.5794 0.5020 0.9379 0.042 Uiso 1 1 calc R . .
H2B H 0.7138 0.5446 0.9590 0.042 Uiso 1 1 calc R . .
N2 N 0.6536(3) 0.6079(2) 0.8744(2) 0.0306(9) Uani 1 1 d . . .
N2A N 0.4447(3) 0.7642(3) 0.4351(2) 0.0340(9) Uani 1 1 d . . .
O2A O -0.0331(3) 0.7730(2) 0.0571(2) 0.0621(11) Uani 1 1 d . . .
S3 S 0.70035(10) 0.97881(8) 0.83491(7) 0.0362(3) Uani 1 1 d . . .
N3 N 1.0623(3) 0.5447(3) 0.9053(2) 0.0358(9) Uani 1 1 d . . .
H3A H 1.0506 0.4863 0.9113 0.043 Uiso 1 1 calc R . .
O3A O 0.0956(3) 0.7262(2) 0.1086(2) 0.0579(10) Uani 1 1 d . . .
O3 O 1.2472(3) 0.5752(2) 0.9453(2) 0.0510(9) Uani 1 1 d . . .
C3 C 0.5408(4) 0.5985(3) 0.8381(3) 0.0362(11) Uani 1 1 d . . .
H3B H 0.4950 0.6002 0.8805 0.043 Uiso 1 1 calc R . .
H3C H 0.5048 0.5372 0.8064 0.043 Uiso 1 1 calc R . .
S4 S 0.87906(10) 0.80292(8) 0.75142(7) 0.0318(3) Uani 1 1 d . . .
O4 O 0.5899(3) 0.6751(2) 1.01988(19) 0.0380(8) Uani 1 1 d . . .
C4 C 0.5399(4) 0.6736(3) 0.7850(3) 0.0400(12) Uani 1 1 d . . .
H4A H 0.5708 0.7343 0.8179 0.048 Uiso 1 1 calc R . .
H4B H 0.4607 0.6625 0.7640 0.048 Uiso 1 1 calc R . .
O4A O 0.3506(3) 0.7500(2) 0.3985(2) 0.0498(9) Uani 1 1 d . . .
N4 N 1.1950(3) 0.6958(3) 0.9144(2) 0.0420(10) Uani 1 1 d . . .
H4C H 1.1392 0.7093 0.8909 0.050 Uiso 1 1 calc R . .
O5 O 0.7869(3) 0.9503(2) 1.1009(2) 0.0467(9) Uani 1 1 d . . .
N5 N 0.7271(3) 0.8168(3) 1.0194(2) 0.0369(9) Uani 1 1 d . . .
H5A H 0.7769 0.8475 0.9901 0.044 Uiso 1 1 calc R . .
O5A O 0.4683(3) 0.6981(2) 0.4597(2) 0.0449(9) Uani 1 1 d . . .
C5 C 0.5238(4) 0.5895(3) 0.6287(3) 0.0371(12) Uani 1 1 d . . .
H5B H 0.4592 0.5495 0.6524 0.045 Uiso 1 1 calc R . .
H5C H 0.4945 0.6170 0.5849 0.045 Uiso 1 1 calc R . .
O6 O 0.8968(2) 0.9074(2) 0.90730(17) 0.0337(7) Uani 1 1 d . . .
O6A O 0.5187(3) 0.8443(2) 0.4456(2) 0.0417(8) Uani 1 1 d . . .
N6 N 0.6413(3) 0.8269(3) 1.1301(2) 0.0372(10) Uani 1 1 d . . .
H6A H 0.5947 0.7703 1.1122 0.045 Uiso 1 1 calc R . .
C6 C 0.5860(4) 0.5323(3) 0.5972(3) 0.0374(12) Uani 1 1 d . . .
H6B H 0.6115 0.5013 0.6399 0.045 Uiso 1 1 calc R . .
H6C H 0.5365 0.4843 0.5547 0.045 Uiso 1 1 calc R . .
N7 N 0.8423(3) 0.8982(2) 0.5883(2) 0.0267(8) Uani 1 1 d . . .
C7 C 0.7411(4) 0.5499(3) 0.5264(3) 0.0381(12) Uani 1 1 d . . .
H7A H 0.8074 0.5985 0.5112 0.046 Uiso 1 1 calc R . .
H7B H 0.6928 0.5146 0.4771 0.046 Uiso 1 1 calc R . .
O7 O 0.8740(3) 0.8241(2) 0.43827(19) 0.0416(8) Uani 1 1 d . . .
N8 N 0.7783(3) 1.0455(2) 0.6642(2) 0.0271(8) Uani 1 1 d . . .
C8 C 0.7808(4) 0.4854(3) 0.5720(3) 0.0406(12) Uani 1 1 d . . .
H8A H 0.8224 0.4586 0.5389 0.049 Uiso 1 1 calc R . .
H8B H 0.7147 0.4338 0.5839 0.049 Uiso 1 1 calc R . .
O8 O 0.5986(3) 0.6063(2) 0.3168(2) 0.0442(8) Uani 1 1 d . . .
O9 O 0.5743(2) 0.8906(2) 0.64257(19) 0.0374(8) Uani 1 1 d . . .
C9 C 0.8575(4) 0.4407(3) 0.7149(3) 0.0407(12) Uani 1 1 d . . .
H9A H 0.8522 0.3894 0.6754 0.049 Uiso 1 1 calc R . .
H9B H 0.9267 0.4542 0.7529 0.049 Uiso 1 1 calc R . .
N9 N 0.6906(3) 0.7240(2) 0.4147(2) 0.0322(9) Uani 1 1 d . . .
H9C H 0.6251 0.7138 0.4309 0.039 Uiso 1 1 calc R . .
C10 C 0.7571(4) 0.4081(3) 0.7589(3) 0.0357(12) Uani 1 1 d . . .
H10A H 0.6876 0.3967 0.7218 0.043 Uiso 1 1 calc R . .
H10B H 0.7519 0.3488 0.7794 0.043 Uiso 1 1 calc R . .
O10 O 0.2900(3) 0.9486(2) 0.58255(19) 0.0429(8) Uani 1 1 d . . .
N10 N 0.7879(3) 0.6836(3) 0.3210(2) 0.0385(10) Uani 1 1 d . . .
H10C H 0.8458 0.7307 0.3463 0.046 Uiso 1 1 calc R . .
N11 N 0.4774(3) 0.9800(2) 0.5985(2) 0.0311(9) Uani 1 1 d . . .
H11A H 0.4862 1.0356 0.5852 0.037 Uiso 1 1 calc R . .
C11 C 0.8588(4) 0.4851(3) 0.8870(3) 0.0338(11) Uani 1 1 d . . .
H11B H 0.8717 0.4260 0.8842 0.041 Uiso 1 1 calc R . .
H11C H 0.8369 0.4948 0.9394 0.041 Uiso 1 1 calc R . .
C12 C 0.9680(4) 0.5633(3) 0.8802(3) 0.0328(11) Uani 1 1 d . . .
N12 N 0.3516(3) 0.8306(3) 0.6058(2) 0.0391(10) Uani 1 1 d . . .
H12A H 0.4118 0.8157 0.6094 0.047 Uiso 1 1 calc R . .
C13 C 1.1763(4) 0.6071(3) 0.9229(3) 0.0408(12) Uani 1 1 d . . .
C14 C 1.3032(4) 0.7730(3) 0.9419(3) 0.0401(12) Uani 1 1 d . . .
C15 C 1.2791(4) 0.8594(3) 0.9315(3) 0.0553(15) Uani 1 1 d . . .
H15A H 1.2222 0.8617 0.9642 0.083 Uiso 1 1 calc R . .
H15B H 1.2510 0.8591 0.8758 0.083 Uiso 1 1 calc R . .
H15C H 1.3484 0.9138 0.9476 0.083 Uiso 1 1 calc R . .
C16 C 1.3417(4) 0.7702(4) 1.0280(3) 0.0551(15) Uani 1 1 d . . .
H16A H 1.2841 0.7738 1.0595 0.083 Uiso 1 1 calc R . .
H16B H 1.4123 0.8227 1.0460 0.083 Uiso 1 1 calc R . .
H16C H 1.3538 0.7121 1.0344 0.083 Uiso 1 1 calc R . .
C17 C 1.3910(5) 0.7676(4) 0.8932(3) 0.0608(16) Uani 1 1 d . . .
H17A H 1.3660 0.7705 0.8376 0.091 Uiso 1 1 calc R . .
H17B H 1.4024 0.7092 0.8987 0.091 Uiso 1 1 calc R . .
H17C H 1.4618 0.8197 0.9115 0.091 Uiso 1 1 calc R . .
C18 C 0.7179(4) 0.6953(3) 0.9219(3) 0.0324(11) Uani 1 1 d . . .
H18A H 0.7325 0.7445 0.8861 0.039 Uiso 1 1 calc R . .
H18B H 0.7917 0.6932 0.9429 0.039 Uiso 1 1 calc R . .
C19 C 0.6688(4) 0.7257(3) 0.9920(3) 0.0330(11) Uani 1 1 d . . .
C20 C 0.7201(4) 0.8695(3) 1.0869(3) 0.0375(12) Uani 1 1 d . . .
C21 C 0.6268(4) 0.8687(3) 1.2070(3) 0.0396(12) Uani 1 1 d . . .
C22 C 0.7343(4) 0.8931(3) 1.2658(3) 0.0489(14) Uani 1 1 d . . .
H22A H 0.7512 0.8372 1.2726 0.073 Uiso 1 1 calc R . .
H22B H 0.7239 0.9187 1.3167 0.073 Uiso 1 1 calc R . .
H22C H 0.7969 0.9392 1.2456 0.073 Uiso 1 1 calc R . .
C23 C 0.5297(4) 0.7952(3) 1.2357(3) 0.0456(13) Uani 1 1 d . . .
H23A H 0.5482 0.7400 1.2426 0.068 Uiso 1 1 calc R . .
H23B H 0.4619 0.7788 1.1967 0.068 Uiso 1 1 calc R . .
H23C H 0.5162 0.8192 1.2863 0.068 Uiso 1 1 calc R . .
C24 C 0.6009(4) 0.9551(3) 1.1964(3) 0.0436(13) Uani 1 1 d . . .
H24A H 0.6648 1.0020 1.1783 0.065 Uiso 1 1 calc R . .
H24B H 0.5875 0.9793 1.2470 0.065 Uiso 1 1 calc R . .
H24C H 0.5336 0.9400 1.1572 0.065 Uiso 1 1 calc R . .
C25 C 0.8689(4) 0.9904(3) 0.5607(3) 0.0329(11) Uani 1 1 d . . .
H25A H 0.8094 0.9872 0.5173 0.040 Uiso 1 1 calc R . .
H25B H 0.9408 1.0074 0.5388 0.040 Uiso 1 1 calc R . .
C26 C 0.8787(4) 1.0648(3) 0.6240(3) 0.0352(11) Uani 1 1 d . . .
H26A H 0.9446 1.0735 0.6639 0.042 Uiso 1 1 calc R . .
H26B H 0.8930 1.1237 0.6003 0.042 Uiso 1 1 calc R . .
C27 C 0.7969(4) 1.1123(3) 0.7336(3) 0.0356(11) Uani 1 1 d . . .
H27A H 0.7993 1.1722 0.7156 0.043 Uiso 1 1 calc R . .
H27B H 0.8709 1.1228 0.7647 0.043 Uiso 1 1 calc R . .
C28 C 0.7067(4) 1.0806(3) 0.7864(3) 0.0358(11) Uani 1 1 d . . .
H28A H 0.6327 1.0675 0.7542 0.043 Uiso 1 1 calc R . .
H28B H 0.7190 1.1322 0.8275 0.043 Uiso 1 1 calc R . .
C29 C 0.8233(4) 1.0280(3) 0.9109(3) 0.0367(11) Uani 1 1 d . . .
H29A H 0.8470 1.0964 0.9160 0.044 Uiso 1 1 calc R . .
H29B H 0.8011 1.0072 0.9620 0.044 Uiso 1 1 calc R . .
C30 C 0.9232(4) 1.0030(3) 0.8959(3) 0.0384(12) Uani 1 1 d . . .
H30A H 0.9387 1.0130 0.8412 0.046 Uiso 1 1 calc R . .
H30B H 0.9908 1.0425 0.9329 0.046 Uiso 1 1 calc R . .
C31 C 0.9878(4) 0.8772(3) 0.8968(3) 0.0376(12) Uani 1 1 d . . .
H31A H 0.9707 0.8153 0.9155 0.045 Uiso 1 1 calc R . .
H31B H 1.0570 0.9205 0.9302 0.045 Uiso 1 1 calc R . .
C32 C 1.0102(4) 0.8715(3) 0.8126(3) 0.0373(12) Uani 1 1 d . . .
H32A H 1.0664 0.8423 0.8079 0.045 Uiso 1 1 calc R . .
H32B H 1.0400 0.9344 0.7957 0.045 Uiso 1 1 calc R . .
C33 C 0.9213(4) 0.7933(3) 0.6554(3) 0.0352(11) Uani 1 1 d . . .
H33A H 0.9901 0.7782 0.6617 0.042 Uiso 1 1 calc R . .
H33B H 0.8613 0.7407 0.6220 0.042 Uiso 1 1 calc R . .
C34 C 0.9444(4) 0.8786(3) 0.6123(3) 0.0304(10) Uani 1 1 d . . .
H34A H 0.9997 0.9327 0.6471 0.036 Uiso 1 1 calc R . .
H34B H 0.9783 0.8702 0.5648 0.036 Uiso 1 1 calc R . .
C35 C 0.7529(4) 0.8252(3) 0.5366(3) 0.0325(11) Uani 1 1 d . . .
H35A H 0.6896 0.8466 0.5247 0.039 Uiso 1 1 calc R . .
H35B H 0.7258 0.7708 0.5664 0.039 Uiso 1 1 calc R . .
C36 C 0.7803(4) 0.7927(3) 0.4584(3) 0.0332(11) Uani 1 1 d . . .
C37 C 0.6890(4) 0.6667(3) 0.3465(3) 0.0366(12) Uani 1 1 d . . .
C38 C 0.8089(4) 0.6304(3) 0.2540(3) 0.0395(12) Uani 1 1 d . . .
C39 C 0.7408(4) 0.6347(4) 0.1773(3) 0.0520(14) Uani 1 1 d . . .
H39A H 0.7595 0.6995 0.1674 0.078 Uiso 1 1 calc R . .
H39B H 0.6604 0.6065 0.1812 0.078 Uiso 1 1 calc R . .
H39C H 0.7585 0.6008 0.1338 0.078 Uiso 1 1 calc R . .
C40 C 0.7820(5) 0.5303(4) 0.2703(3) 0.0574(15) Uani 1 1 d . . .
H40A H 0.8272 0.5286 0.3198 0.086 Uiso 1 1 calc R . .
H40B H 0.7995 0.4963 0.2268 0.086 Uiso 1 1 calc R . .
H40C H 0.7019 0.5015 0.2749 0.086 Uiso 1 1 calc R . .
C41 C 0.9339(4) 0.6783(4) 0.2504(3) 0.0507(14) Uani 1 1 d . . .
H41A H 0.9497 0.7430 0.2407 0.076 Uiso 1 1 calc R . .
H41B H 0.9553 0.6464 0.2075 0.076 Uiso 1 1 calc R . .
H41C H 0.9773 0.6766 0.3007 0.076 Uiso 1 1 calc R . .
C42 C 0.6800(4) 1.0425(3) 0.6091(3) 0.0336(11) Uani 1 1 d . . .
H42A H 0.6952 1.0357 0.5542 0.040 Uiso 1 1 calc R . .
H42B H 0.6686 1.1018 0.6178 0.040 Uiso 1 1 calc R . .
C43 C 0.5739(4) 0.9639(3) 0.6193(2) 0.0282(10) Uani 1 1 d . . .
C44 C 0.3664(4) 0.9189(3) 0.5958(3) 0.0363(12) Uani 1 1 d . . .
C45 C 0.2441(4) 0.7567(3) 0.6112(3) 0.0406(12) Uani 1 1 d . . .
C46 C 0.1578(4) 0.7432(4) 0.5381(3) 0.0544(15) Uani 1 1 d . . .
H46A H 0.1404 0.7994 0.5346 0.082 Uiso 1 1 calc R . .
H46B H 0.0889 0.6906 0.5420 0.082 Uiso 1 1 calc R . .
H46C H 0.1887 0.7310 0.4907 0.082 Uiso 1 1 calc R . .
C47 C 0.2019(5) 0.7801(4) 0.6854(3) 0.0605(16) Uani 1 1 d . . .
H47A H 0.2587 0.7880 0.7313 0.091 Uiso 1 1 calc R . .
H47B H 0.1319 0.7297 0.6913 0.091 Uiso 1 1 calc R . .
H47C H 0.1879 0.8377 0.6818 0.091 Uiso 1 1 calc R . .
C48 C 0.2716(5) 0.6701(3) 0.6173(4) 0.0567(15) Uani 1 1 d . . .
H48A H 0.3262 0.6789 0.6647 0.085 Uiso 1 1 calc R . .
H48B H 0.3037 0.6582 0.5704 0.085 Uiso 1 1 calc R . .
H48C H 0.2027 0.6172 0.6206 0.085 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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 N8 71.19(11) . . y
N8 Ag1 O9 68.74(11) . . y
N8 Ag1 S3 80.87(8) . . y
N8 Ag1 S4 136.28(8) . . y
O9 Ag1 N7 90.57(10) . . y
O9 Ag1 S3 85.43(8) . . y
O9 Ag1 S4 144.79(8) . . y
S3 Ag1 N7 151.25(8) . . y
S4 Ag1 N7 79.83(8) . . y
S4 Ag1 S3 118.36(4) . . y
S1 Ag1 N7 97.06(9) . . y
S1 Ag1 N8 146.71(9) . . y
S1 Ag1 O9 80.69(8) . . y
S1 Ag1 S4 67.21(4) . . y
S1 Ag1 S3 110.29(5) . . y
N1 Ag2 N2 73.94(12) . . y
N1 Ag2 S2 79.63(9) . . y
N1 Ag2 S1 132.70(9) . . y
N1 Ag2 S4 152.42(9) . . y
N2 Ag2 S2 151.98(8) . . y
N2 Ag2 S1 76.56(8) . . y
N2 Ag2 S4 106.30(9) . . y
S1 Ag2 S4 71.80(4) . . y
S2 Ag2 S1 116.85(4) . . y
S2 Ag2 S4 101.40(5) . . y
N1 Ag2 O2 67.62(11) . . y
N2 Ag2 O2 98.70(11) . . y
O2 Ag2 S1 153.90(7) . . y
O2 Ag2 S2 79.29(8) . . y
O2 Ag2 S4 85.37(8) . . y
S1 Ag2 S2 116.85(4) . . y
S1 Ag2 S4 71.80(4) . . y
C4 S1 C5 104.2(2) . . ?
C4 S1 Ag2 99.39(15) . . ?
C5 S1 Ag2 106.34(15) . . ?
C11 N1 C1 110.8(3) . . ?
C11 N1 C10 110.3(3) . . ?
C1 N1 C10 110.3(3) . . ?
C11 N1 Ag2 116.3(3) . . ?
C1 N1 Ag2 103.6(2) . . ?
C10 N1 Ag2 105.2(3) . . ?
N1 C1 C2 113.7(4) . . ?
C6 O1 C7 114.6(3) . . ?
O2A N1A O1A 119.7(4) . . ?
O2A N1A O3A 120.7(4) . . ?
O1A N1A O3A 119.6(4) . . ?
C8 S2 C9 98.3(2) . . ?
C8 S2 Ag2 114.91(16) . . ?
C9 S2 Ag2 95.73(15) . . ?
N2 C2 C1 111.1(4) . . ?
C18 N2 C3 115.2(3) . . ?
C18 N2 C2 113.6(4) . . ?
C3 N2 C2 111.1(3) . . ?
C18 N2 Ag2 99.7(2) . . ?
C3 N2 Ag2 108.7(3) . . ?
C2 N2 Ag2 107.6(2) . . ?
O4A N2A O6A 120.3(4) . . ?
O4A N2A O5A 120.3(4) . . ?
O6A N2A O5A 119.4(4) . . ?
C28 S3 C29 100.7(2) . . ?
C28 S3 Ag1 95.80(14) . . ?
C29 S3 Ag1 108.15(15) . . ?
C12 N3 C13 128.8(4) . . ?
N2 C3 C4 113.9(4) . . ?
C32 S4 C33 102.7(2) . . ?
C32 S4 Ag1 112.60(16) . . ?
C33 S4 Ag1 98.06(14) . . ?
C32 S4 Ag2 120.58(16) . . ?
C33 S4 Ag2 98.77(16) . . ?
Ag1 S4 Ag2 118.20(5) . . ?
C3 C4 S1 115.6(3) . . ?
C13 N4 C14 124.3(4) . . ?
C19 N5 C20 130.4(4) . . ?
C6 C5 S1 109.7(3) . . ?
C30 O6 C31 112.6(3) . . ?
C20 N6 C21 124.2(4) . . ?
O1 C6 C5 106.9(4) . . ?
C35 N7 C34 115.7(3) . . ?
C35 N7 C25 113.6(3) . . ?
C34 N7 C25 112.0(3) . . ?
C35 N7 Ag1 101.8(2) . . ?
C34 N7 Ag1 103.3(2) . . ?
C25 N7 Ag1 109.2(2) . . ?
O1 C7 C8 115.2(4) . . ?
C27 N8 C42 109.9(3) . . ?
C27 N8 C26 112.7(4) . . ?
C42 N8 C26 111.1(3) . . ?
C27 N8 Ag1 104.9(2) . . ?
C42 N8 Ag1 113.8(3) . . ?
C26 N8 Ag1 104.1(2) . . ?
C7 C8 S2 112.5(3) . . ?
C43 O9 Ag1 116.4(3) . . ?
C10 C9 S2 115.1(3) . . ?
C36 N9 C37 128.5(4) . . ?
N1 C10 C9 112.0(4) . . ?
C37 N10 C38 125.8(4) . . ?
C43 N11 C44 128.0(4) . . ?
N1 C11 C12 114.0(4) . . ?
O2 C12 N3 123.6(4) . . ?
O2 C12 C11 122.8(4) . . ?
N3 C12 C11 113.5(4) . . ?
C44 N12 C45 125.6(4) . . ?
O3 C13 N4 126.2(5) . . ?
O3 C13 N3 117.6(4) . . ?
N4 C13 N3 116.1(4) . . ?
N4 C14 C17 110.3(4) . . ?
N4 C14 C15 105.1(4) . . ?
C17 C14 C15 110.9(4) . . ?
N4 C14 C16 110.2(4) . . ?
C17 C14 C16 109.9(4) . . ?
C15 C14 C16 110.2(4) . . ?
N2 C18 C19 119.0(4) . . ?
O4 C19 N5 124.2(4) . . ?
O4 C19 C18 124.5(4) . . ?
N5 C19 C18 111.3(4) . . ?
O5 C20 N6 125.9(4) . . ?
O5 C20 N5 117.7(4) . . ?
N6 C20 N5 116.4(4) . . ?
N6 C21 C24 111.0(4) . . ?
N6 C21 C23 106.0(4) . . ?
C24 C21 C23 110.6(4) . . ?
N6 C21 C22 109.5(4) . . ?
C24 C21 C22 109.4(4) . . ?
C23 C21 C22 110.3(4) . . ?
N7 C25 C26 113.6(4) . . ?
N8 C26 C25 114.2(4) . . ?
N8 C27 C28 113.0(4) . . ?
C27 C28 S3 115.7(3) . . ?
C30 C29 S3 115.1(3) . . ?
O6 C30 C29 108.1(4) . . ?
O6 C31 C32 113.9(4) . . ?
C31 C32 S4 107.9(3) . . ?
C34 C33 S4 115.3(3) . . ?
N7 C34 C33 112.8(3) . . ?
N7 C35 C36 117.7(4) . . ?
O7 C36 N9 124.0(4) . . ?
O7 C36 C35 123.2(4) . . ?
N9 C36 C35 112.8(4) . . ?
O8 C37 N10 126.1(5) . . ?
O8 C37 N9 118.2(4) . . ?
N10 C37 N9 115.7(4) . . ?
N10 C38 C39 111.3(4) . . ?
N10 C38 C41 104.2(4) . . ?
C39 C38 C41 110.0(4) . . ?
N10 C38 C40 110.0(4) . . ?
C39 C38 C40 110.4(4) . . ?
C41 C38 C40 110.7(4) . . ?
N8 C42 C43 112.5(3) . . ?
O9 C43 N11 123.0(4) . . ?
O9 C43 C42 122.8(4) . . ?
N11 C43 C42 114.2(4) . . ?
O10 C44 N12 125.1(5) . . ?
O10 C44 N11 118.6(4) . . ?
N12 C44 N11 116.3(4) . . ?
N12 C45 C47 108.5(4) . . ?
N12 C45 C48 104.9(4) . . ?
C47 C45 C48 110.3(4) . . ?
N12 C45 C46 111.7(4) . . ?
C47 C45 C46 111.2(4) . . ?
C48 C45 C46 109.9(4) . . ?
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 2.610(3) . y
Ag1 N8 2.495(3) . y
Ag1 O9 2.505(3) . y
Ag1 S1 3.1453(17) . y
Ag1 S3 2.6014(14) . y
Ag1 S4 2.5495(13) . y
Ag2 N1 2.454(3) . y
Ag2 N2 2.555(4) . y
Ag2 S1 2.7069(14) . y
Ag2 S2 2.6700(14) . y
Ag2 S4 2.7343(15) . y
Ag2 O2 2.708(3) . y
N1 C1 1.477(5) . ?
N1 C10 1.482(5) . ?
N1 C11 1.467(5) . ?
N2 C2 1.480(5) . ?
N2 C3 1.465(5) . ?
N2 C18 1.447(6) . ?
N3 C12 1.374(5) . ?
N3 C13 1.424(6) . ?
N4 C13 1.333(6) . ?
N4 C14 1.478(6) . ?
N5 C19 1.367(6) . ?
N5 C20 1.404(6) . ?
N6 C20 1.328(6) . ?
N6 C21 1.493(6) . ?
N7 C25 1.472(5) . ?
N7 C34 1.472(5) . ?
N7 C35 1.451(5) . ?
N8 C26 1.477(5) . ?
N8 C27 1.467(5) . ?
N8 C42 1.475(5) . ?
N9 C36 1.362(6) . ?
N9 C37 1.417(6) . ?
N10 C37 1.333(6) . ?
N10 C38 1.480(6) . ?
N11 C43 1.365(5) . ?
N11 C44 1.397(6) . ?
N12 C44 1.343(6) . ?
N12 C45 1.464(6) . ?
O1 C6 1.415(5) . ?
O1 C7 1.428(5) . ?
O2 C12 1.227(5) . ?
O3 C13 1.223(5) . ?
O4 C19 1.210(5) . ?
O5 C20 1.232(6) . ?
O6 C30 1.434(5) . ?
O6 C31 1.433(5) . ?
O7 C36 1.226(5) . ?
O8 C37 1.232(6) . ?
O9 C43 1.233(5) . ?
O10 C44 1.232(5) . ?
S1 C4 1.808(5) . ?
S1 C5 1.814(5) . ?
S2 C8 1.821(5) . ?
S2 C9 1.825(5) . ?
S3 C28 1.814(4) . ?
S3 C29 1.823(5) . ?
S4 C32 1.803(5) . ?
S4 C33 1.804(4) . ?
C1 C2 1.521(6) . ?
C3 C4 1.528(6) . ?
C5 C6 1.506(6) . ?
C7 C8 1.502(6) . ?
C9 C10 1.513(6) . ?
C11 C12 1.515(6) . ?
C14 C15 1.499(6) . ?
C14 C16 1.512(7) . ?
C14 C17 1.499(7) . ?
C18 C19 1.542(6) . ?
C21 C22 1.528(7) . ?
C21 C23 1.515(6) . ?
C21 C24 1.512(6) . ?
C25 C26 1.496(6) . ?
C27 C28 1.513(6) . ?
C29 C30 1.512(6) . ?
C31 C32 1.507(6) . ?
C33 C34 1.511(6) . ?
C35 C36 1.525(6) . ?
C38 C39 1.513(7) . ?
C38 C40 1.520(6) . ?
C38 C41 1.521(7) . ?
C42 C43 1.507(6) . ?
C45 C46 1.527(7) . ?
C45 C47 1.511(7) . ?
C45 C48 1.518(6) . ?
N1A O1A 1.248(5) . ?
N1A O2A 1.235(5) . ?
N1A O3A 1.251(5) . ?
N2A O4A 1.236(5) . ?
N2A O5A 1.257(4) . ?
N2A O6A 1.254(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O1A 0.88 2.02 2.867(5) 162 2_666
N4 H4C O2 0.88 2.04 2.730(5) 135 .
N5 H5A O6 0.88 2.21 3.086(5) 173 .
N6 H6A O4 0.88 2.08 2.758(5) 134 .
N9 H9C O5A 0.88 2.06 2.940(5) 174 .
N10 H10C O7 0.88 1.98 2.691(5) 137 .
N11 H11A O6A 0.88 1.99 2.866(5) 171 2_676
N12 H12A O9 0.88 1.99 2.660(5) 132 .
