#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052350.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_7052350
loop_
_publ_author_name
'Laugel, Guillaume'
'Graf, Ernest'
'Hosseini, Mir Wais'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: on the formation of tubular coordination networks
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1340
_journal_paper_doi               10.1039/b607982m
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         '(C39 H37 Ag N2 O7 S), 3(CH Cl3), 0.5(C2 O2)'
_chemical_formula_sum            'C85 H80 Ag2 Cl18 N4 O15 S2'
_chemical_formula_weight         2315.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.609(2)
_cell_length_b                   23.520(5)
_cell_length_c                   35.590(7)
_cell_measurement_temperature    173(2)
_cell_volume                     9671(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58562
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1454P)²+68.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                7655
_reflns_number_total             11092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607982m.txt
_cod_data_source_block           e304a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        9672(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.38518(4) 0.45635(2) 1.003044(12) 0.03793(17) Uani 1 1 d . . .
C1 C 0.4042(4) 0.4146(2) 0.76674(14) 0.0225(10) Uani 1 1 d . . .
C2 C 0.3724(5) 0.4301(2) 0.80240(14) 0.0258(11) Uani 1 1 d . . .
C3 C 0.2834(4) 0.4002(2) 0.81616(13) 0.0230(10) Uani 1 1 d . . .
C4 C 0.2244(4) 0.3554(2) 0.79768(14) 0.0242(10) Uani 1 1 d . . .
C5 C 0.2561(4) 0.3406(2) 0.76144(14) 0.0231(10) Uani 1 1 d . . .
C6 C 0.3441(4) 0.3715(2) 0.74610(13) 0.0209(10) Uani 1 1 d . . .
C7 C 0.4309(7) 0.4779(3) 0.82577(18) 0.0419(15) Uani 1 1 d . . .
H7A H 0.4919 0.4947 0.8121 0.063 Uiso 0.50 1 calc PR . .
H7B H 0.4650 0.4628 0.8500 0.063 Uiso 0.50 1 calc PR . .
H7C H 0.3736 0.5071 0.8303 0.063 Uiso 0.50 1 calc PR . .
H7D H 0.3951 0.4817 0.8495 0.063 Uiso 0.50 1 calc PR . .
H7E H 0.4220 0.5136 0.8116 0.063 Uiso 0.50 1 calc PR . .
H7F H 0.5134 0.4693 0.8313 0.063 Uiso 0.50 1 calc PR . .
O1 O 0.2563(3) 0.41461(15) 0.85327(9) 0.0256(8) Uani 1 1 d . . .
C8 C 0.1729(5) 0.4536(2) 0.85544(14) 0.0263(11) Uani 1 1 d . . .
O2 O 0.1115(4) 0.4709(2) 0.82896(11) 0.0418(11) Uani 1 1 d . . .
C9 C 0.1657(5) 0.4727(2) 0.89525(14) 0.0229(10) Uani 1 1 d . . .
C10 C 0.2541(5) 0.4629(2) 0.92337(14) 0.0260(11) Uani 1 1 d . . .
H10 H 0.3216 0.4437 0.9171 0.031 Uiso 1 1 calc R . .
N1 N 0.2484(4) 0.4796(2) 0.95949(12) 0.0292(10) Uani 1 1 d . . .
C11 C 0.1511(5) 0.5062(3) 0.96802(16) 0.0353(13) Uani 1 1 d . . .
H11 H 0.1449 0.5171 0.9934 0.042 Uiso 1 1 calc R . .
C12 C 0.0615(5) 0.5181(3) 0.94154(16) 0.0328(12) Uani 1 1 d . . .
H12 H -0.0048 0.5377 0.9485 0.039 Uiso 1 1 calc R . .
C13 C 0.0674(5) 0.5014(2) 0.90428(14) 0.0250(10) Uani 1 1 d . . .
H13 H 0.0058 0.5095 0.8855 0.030 Uiso 1 1 calc R . .
C14 C 0.1288(5) 0.3264(3) 0.81604(18) 0.0385(14) Uani 1 1 d . . .
H14A H 0.1216 0.3436 0.8408 0.058 Uiso 1 1 calc R . .
H14B H 0.1468 0.2859 0.8193 0.058 Uiso 1 1 calc R . .
H14C H 0.0557 0.3308 0.8000 0.058 Uiso 1 1 calc R . .
C15 C 0.3735(5) 0.3582(2) 0.70643(14) 0.0268(11) Uani 1 1 d . . .
H15A H 0.4046 0.3924 0.6953 0.040 Uiso 1 1 calc R . .
H15B H 0.3035 0.3459 0.6910 0.040 Uiso 1 1 calc R . .
H15C H 0.4315 0.3278 0.7074 0.040 Uiso 1 1 calc R . .
C16 C 0.1900(4) 0.2937(3) 0.73895(15) 0.0288(12) Uani 1 1 d . . .
H16A H 0.1402 0.3122 0.7183 0.035 Uiso 1 1 calc R . .
H16B H 0.1378 0.2755 0.7558 0.035 Uiso 1 1 calc R . .
C17 C 0.2573(4) 0.2464(2) 0.72140(14) 0.0240(10) Uani 1 1 d . . .
C18 C 0.2301(4) 0.2324(2) 0.68291(15) 0.0259(11) Uani 1 1 d . . .
C19 C 0.2898(5) 0.1873(2) 0.66893(14) 0.0248(11) Uani 1 1 d . . .
C20 C 0.3778(5) 0.1576(2) 0.68893(15) 0.0269(11) Uani 1 1 d . . .
C21 C 0.4058(5) 0.1724(2) 0.72672(15) 0.0271(11) Uani 1 1 d . . .
C22 C 0.3420(4) 0.2151(2) 0.74356(14) 0.0246(10) Uani 1 1 d . . .
C23 C 0.1392(5) 0.2629(3) 0.65733(16) 0.0346(13) Uani 1 1 d . . .
H23A H 0.1401 0.2486 0.6315 0.052 Uiso 1 1 calc R . .
H23B H 0.1554 0.3038 0.6578 0.052 Uiso 1 1 calc R . .
H23C H 0.0628 0.2560 0.6660 0.052 Uiso 1 1 calc R . .
O3 O 0.2630(3) 0.17339(16) 0.63004(10) 0.0264(8) Uani 1 1 d . . .
C24 C 0.1761(5) 0.1357(2) 0.62183(15) 0.0285(11) Uani 1 1 d . . .
O4 O 0.1200(5) 0.1146(2) 0.64428(11) 0.0521(14) Uani 1 1 d . . .
C25 C 0.1599(5) 0.1253(2) 0.58026(14) 0.0257(11) Uani 1 1 d . . .
C26 C 0.0650(5) 0.0937(2) 0.56559(15) 0.0284(11) Uani 1 1 d . . .
H26 H 0.0149 0.0781 0.5825 0.034 Uiso 1 1 calc R . .
N2 N 0.0416(4) 0.0844(2) 0.52849(13) 0.0303(10) Uani 1 1 d . . .
C27 C 0.1151(6) 0.1055(3) 0.50513(16) 0.0374(14) Uani 1 1 d . . .
H27 H 0.1000 0.0982 0.4789 0.045 Uiso 1 1 calc R . .
C28 C 0.2109(6) 0.1370(3) 0.51741(17) 0.0446(16) Uani 1 1 d . . .
H28 H 0.2602 0.1517 0.5000 0.054 Uiso 1 1 calc R . .
C29 C 0.2342(5) 0.1470(3) 0.55575(16) 0.0335(13) Uani 1 1 d . . .
H29 H 0.3003 0.1684 0.5651 0.040 Uiso 1 1 calc R . .
C30 C 0.4395(6) 0.1103(3) 0.66918(19) 0.0448(16) Uani 1 1 d . . .
H30A H 0.4165 0.0732 0.6786 0.067 Uiso 1 1 calc R . .
H30B H 0.5234 0.1149 0.6744 0.067 Uiso 1 1 calc R . .
H30C H 0.4180 0.1123 0.6419 0.067 Uiso 1 1 calc R . .
C31 C 0.3602(5) 0.2247(3) 0.78559(15) 0.0311(12) Uani 1 1 d . . .
H31A H 0.4164 0.2553 0.7911 0.047 Uiso 1 1 calc R . .
H31B H 0.3895 0.1897 0.7981 0.047 Uiso 1 1 calc R . .
H31C H 0.2865 0.2352 0.7950 0.047 Uiso 1 1 calc R . .
C32 C 0.5000 0.1400(3) 0.7500 0.0342(19) Uani 1 2 d S . .
H32A H 0.4619 0.1150 0.7674 0.041 Uiso 0.50 1 calc PR . .
H32B H 0.5381 0.1150 0.7326 0.041 Uiso 0.50 1 calc PR . .
C33 C 0.5000 0.4477(3) 0.7500 0.0283(16) Uani 1 2 d S . .
H33A H 0.5370 0.4727 0.7701 0.034 Uiso 0.50 1 calc PR . .
H33B H 0.4630 0.4727 0.7299 0.034 Uiso 0.50 1 calc PR . .
S1 S 0.29531(14) 0.52315(6) 1.07708(4) 0.0340(3) Uani 1 1 d . . .
O5 O 0.2673(5) 0.4687(2) 1.05828(15) 0.0579(8) Uani 1 1 d . . .
O6 O 0.2248(5) 0.5677(2) 1.05953(15) 0.0579(8) Uani 1 1 d . . .
O7 O 0.4177(5) 0.5354(2) 1.07971(15) 0.0579(8) Uani 1 1 d . . .
C34 C 0.2559(8) 0.5154(4) 1.1234(2) 0.0649(9) Uani 1 1 d . . .
C35 C 0.1928(8) 0.5577(4) 1.1393(2) 0.0649(9) Uani 1 1 d . . .
H35 H 0.1710 0.5906 1.1249 0.078 Uiso 1 1 calc R . .
C36 C 0.1619(8) 0.5530(4) 1.1746(2) 0.0649(9) Uani 1 1 d . . .
H36 H 0.1192 0.5827 1.1848 0.078 Uiso 1 1 calc R . .
C37 C 0.1909(8) 0.5066(4) 1.1956(2) 0.0649(9) Uani 1 1 d D . .
C38 C 0.2550(8) 0.4630(4) 1.1806(2) 0.0649(9) Uani 1 1 d . . .
H38 H 0.2761 0.4304 1.1954 0.078 Uiso 1 1 calc R . .
C39 C 0.2880(8) 0.4670(4) 1.1442(2) 0.0649(9) Uani 1 1 d . . .
H39 H 0.3312 0.4375 1.1339 0.078 Uiso 1 1 calc R . .
C40 C 0.1517(8) 0.5010(4) 1.2356(2) 0.0649(9) Uani 1 1 d D . .
H40A H 0.1801 0.4649 1.2468 0.097 Uiso 0.50 1 calc PR . .
H40B H 0.0670 0.5017 1.2341 0.097 Uiso 0.50 1 calc PR . .
H40C H 0.1833 0.5326 1.2512 0.097 Uiso 0.50 1 calc PR . .
H40D H 0.1068 0.5346 1.2413 0.097 Uiso 0.50 1 calc PR . .
H40E H 0.2199 0.4978 1.2540 0.097 Uiso 0.50 1 calc PR . .
H40F H 0.1036 0.4669 1.2368 0.097 Uiso 0.50 1 calc PR . .
C41 C 0.5088(8) 0.3298(4) 0.9088(3) 0.061(2) Uani 1 1 d . . .
H41 H 0.5299 0.3705 0.9054 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.4061(2) 0.32609(11) 0.94240(7) 0.0745(6) Uani 1 1 d . . .
Cl2 Cl 0.6352(2) 0.29184(13) 0.92670(9) 0.0943(9) Uani 1 1 d . . .
Cl3 Cl 0.4556(3) 0.30280(14) 0.86628(7) 0.0943(9) Uani 1 1 d . . .
C42 C 0.2442(9) 0.1599(4) 0.9203(3) 0.080(3) Uani 1 1 d . . .
H42 H 0.2277 0.1184 0.9229 0.096 Uiso 1 1 calc R . .
Cl4 Cl 0.3886(3) 0.16642(15) 0.91226(9) 0.1014(7) Uani 1 1 d . . .
Cl5 Cl 0.1525(4) 0.18528(13) 0.88214(11) 0.1237(14) Uani 1 1 d . . .
Cl6 Cl 0.2106(3) 0.19290(15) 0.96154(9) 0.1014(7) Uani 1 1 d . . .
C43 C 0.4676(7) 0.8392(3) 0.9520(2) 0.0491(17) Uani 1 1 d . . .
H43 H 0.3970 0.8613 0.9426 0.059 Uiso 1 1 calc R . .
Cl7 Cl 0.5585(2) 0.83585(10) 0.91569(7) 0.0776(7) Uani 1 1 d . . .
Cl8 Cl 0.4236(2) 0.77078(10) 0.96338(10) 0.0900(9) Uani 1 1 d . . .
Cl9 Cl 0.5330(3) 0.87380(15) 0.99098(8) 0.1058(11) Uani 1 1 d . . .
O9 O -0.0309(13) 0.1668(6) 0.7116(3) 0.080(4) Uani 0.50 1 d PD . .
C44 C 0.0465(17) 0.1326(8) 0.7374(5) 0.080(4) Uani 0.50 1 d PD . .
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'
Ag Ag -0.8971 1.1015 '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'
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'
H H 0.0000 0.0000 '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
N2 Ag1 N1 158.37(18) 8_556 . ?
N2 Ag1 O5 102.79(18) 8_556 . ?
N1 Ag1 O5 96.47(19) . . ?
C6 C1 C2 120.1(5) . . ?
C6 C1 C33 120.7(4) . . ?
C2 C1 C33 119.0(4) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C7 119.6(5) . . ?
C1 C2 C7 123.0(5) . . ?
C2 C3 C4 124.9(5) . . ?
C2 C3 O1 116.6(4) . . ?
C4 C3 O1 118.4(5) . . ?
C3 C4 C5 117.3(5) . . ?
C3 C4 C14 119.3(5) . . ?
C5 C4 C14 123.4(5) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C16 121.2(4) . . ?
C4 C5 C16 119.5(5) . . ?
C1 C6 C5 121.0(4) . . ?
C1 C6 C15 119.5(5) . . ?
C5 C6 C15 119.5(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7D 109.5 . . ?
H7A C7 H7D 141.1 . . ?
H7B C7 H7D 56.3 . . ?
H7C C7 H7D 56.3 . . ?
C2 C7 H7E 109.5 . . ?
H7A C7 H7E 56.3 . . ?
H7B C7 H7E 141.1 . . ?
H7C C7 H7E 56.3 . . ?
H7D C7 H7E 109.5 . . ?
C2 C7 H7F 109.5 . . ?
H7A C7 H7F 56.3 . . ?
H7B C7 H7F 56.3 . . ?
H7C C7 H7F 141.1 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
C8 O1 C3 116.2(4) . . ?
O2 C8 O1 124.5(5) . . ?
O2 C8 C9 124.0(5) . . ?
O1 C8 C9 111.5(4) . . ?
C10 C9 C13 118.8(5) . . ?
C10 C9 C8 122.0(5) . . ?
C13 C9 C8 119.2(5) . . ?
N1 C10 C9 122.6(5) . . ?
N1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 N1 C11 117.8(5) . . ?
C10 N1 Ag1 120.3(4) . . ?
C11 N1 Ag1 121.6(4) . . ?
N1 C11 C12 122.5(5) . . ?
N1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C9 C13 C12 118.3(5) . . ?
C9 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 C17 119.3(4) . . ?
C5 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
C5 C16 H16B 107.5 . . ?
C17 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
C22 C17 C18 120.0(5) . . ?
C22 C17 C16 120.6(4) . . ?
C18 C17 C16 119.3(5) . . ?
C19 C18 C17 116.9(5) . . ?
C19 C18 C23 119.5(5) . . ?
C17 C18 C23 123.6(5) . . ?
C20 C19 C18 125.0(5) . . ?
C20 C19 O3 117.8(5) . . ?
C18 C19 O3 117.0(5) . . ?
C19 C20 C21 117.6(5) . . ?
C19 C20 C30 119.2(5) . . ?
C21 C20 C30 123.2(5) . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 C32 119.4(5) . . ?
C22 C21 C32 120.4(4) . . ?
C17 C22 C21 120.0(5) . . ?
C17 C22 C31 120.1(5) . . ?
C21 C22 C31 119.8(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O3 C19 116.5(4) . . ?
O4 C24 O3 125.1(5) . . ?
O4 C24 C25 125.0(5) . . ?
O3 C24 C25 109.9(5) . . ?
C29 C25 C26 118.8(5) . . ?
C29 C25 C24 122.5(5) . . ?
C26 C25 C24 118.7(5) . . ?
N2 C26 C25 122.4(5) . . ?
N2 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 N2 C27 118.0(5) . . ?
C26 N2 Ag1 124.3(4) . 8_455 ?
C27 N2 Ag1 117.4(4) . 8_455 ?
N2 C27 C28 123.1(5) . . ?
N2 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C25 C29 C28 119.0(5) . . ?
C25 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 C21 119.6(6) 2_656 . ?
C21 C32 H32A 107.4 2_656 . ?
C21 C32 H32A 107.4 . . ?
C21 C32 H32B 107.4 2_656 . ?
C21 C32 H32B 107.4 . . ?
H32A C32 H32B 107.0 . . ?
C1 C33 C1 118.5(6) . 2_656 ?
C1 C33 H33A 107.7 . . ?
C1 C33 H33A 107.7 2_656 . ?
C1 C33 H33B 107.7 . . ?
C1 C33 H33B 107.7 2_656 . ?
H33A C33 H33B 107.1 . . ?
O6 S1 O7 113.5(3) . . ?
O6 S1 O5 110.3(3) . . ?
O7 S1 O5 112.1(3) . . ?
O6 S1 C34 107.1(4) . . ?
O7 S1 C34 107.7(4) . . ?
O5 S1 C34 105.7(4) . . ?
S1 O5 Ag1 110.1(3) . . ?
C35 C34 C39 119.8(8) . . ?
C35 C34 S1 120.1(8) . . ?
C39 C34 S1 120.2(7) . . ?
C36 C35 C34 121.3(10) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 120.7(10) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.6(8) . . ?
C36 C37 C40 120.1(9) . . ?
C38 C37 C40 120.3(9) . . ?
C39 C38 C37 120.7(10) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C34 C39 C38 117.9(9) . . ?
C34 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C40 H40D 109.5 . . ?
H40A C40 H40D 141.1 . . ?
H40B C40 H40D 56.3 . . ?
H40C C40 H40D 56.3 . . ?
C37 C40 H40E 109.5 . . ?
H40A C40 H40E 56.3 . . ?
H40B C40 H40E 141.1 . . ?
H40C C40 H40E 56.3 . . ?
H40D C40 H40E 109.5 . . ?
C37 C40 H40F 109.5 . . ?
H40A C40 H40F 56.3 . . ?
H40B C40 H40F 56.3 . . ?
H40C C40 H40F 141.1 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
Cl3 C41 Cl1 111.9(5) . . ?
Cl3 C41 Cl2 110.2(5) . . ?
Cl1 C41 Cl2 108.7(5) . . ?
Cl3 C41 H41 108.7 . . ?
Cl1 C41 H41 108.7 . . ?
Cl2 C41 H41 108.7 . . ?
Cl4 C42 Cl6 113.6(6) . . ?
Cl4 C42 Cl5 111.5(6) . . ?
Cl6 C42 Cl5 109.5(6) . . ?
Cl4 C42 H42 107.3 . . ?
Cl6 C42 H42 107.3 . . ?
Cl5 C42 H42 107.3 . . ?
Cl9 C43 Cl8 111.4(4) . . ?
Cl9 C43 Cl7 111.5(5) . . ?
Cl8 C43 Cl7 109.8(4) . . ?
Cl9 C43 H43 108.0 . . ?
Cl8 C43 H43 108.0 . . ?
Cl7 C43 H43 108.0 . . ?
O9 C44 C44 86.5(15) . 2_556 ?
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 N2 2.171(5) 8_556 ?
Ag1 N1 2.178(4) . ?
Ag1 O5 2.519(5) . ?
C1 C6 1.397(7) . ?
C1 C2 1.404(7) . ?
C1 C33 1.526(6) . ?
C2 C3 1.380(8) . ?
C2 C7 1.519(8) . ?
C3 C4 1.387(7) . ?
C3 O1 1.428(6) . ?
C4 C5 1.419(7) . ?
C4 C14 1.506(8) . ?
C5 C6 1.407(8) . ?
C5 C16 1.525(7) . ?
C6 C15 1.517(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 0.9800 . ?
O1 C8 1.341(6) . ?
C8 O2 1.196(7) . ?
C8 C9 1.497(7) . ?
C9 C10 1.381(7) . ?
C9 C13 1.390(7) . ?
C10 N1 1.352(7) . ?
C10 H10 0.9500 . ?
N1 C11 1.352(7) . ?
C11 C12 1.362(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.406(8) . ?
C17 C18 1.414(7) . ?
C18 C19 1.387(7) . ?
C18 C23 1.506(7) . ?
C19 C20 1.377(8) . ?
C19 O3 1.427(6) . ?
C20 C21 1.396(7) . ?
C20 C30 1.531(8) . ?
C21 C22 1.415(8) . ?
C21 C32 1.512(7) . ?
C22 C31 1.507(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O3 C24 1.353(6) . ?
C24 O4 1.187(7) . ?
C24 C25 1.494(7) . ?
C25 C29 1.383(8) . ?
C25 C26 1.388(7) . ?
C26 N2 1.340(7) . ?
C26 H26 0.9500 . ?
N2 C27 1.343(8) . ?
N2 Ag1 2.171(5) 8_455 ?
C27 C28 1.372(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C21 1.512(7) 2_656 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C1 1.526(6) 2_656 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
S1 O6 1.434(6) . ?
S1 O7 1.444(6) . ?
S1 O5 1.466(6) . ?
S1 C34 1.764(8) . ?
C34 C35 1.386(13) . ?
C34 C39 1.390(14) . ?
C35 C36 1.346(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.346(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(13) . ?
C37 C40 1.541(9) . ?
C38 C39 1.386(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 Cl3 1.701(9) . ?
C41 Cl1 1.770(9) . ?
C41 Cl2 1.781(9) . ?
C41 H41 1.0000 . ?
C42 Cl4 1.735(12) . ?
C42 Cl6 1.737(12) . ?
C42 Cl5 1.747(11) . ?
C42 H42 1.0000 . ?
C43 Cl9 1.719(8) . ?
C43 Cl8 1.748(8) . ?
C43 Cl7 1.749(8) . ?
C43 H43 1.0000 . ?
O9 C44 1.463(17) . ?
C44 C44 1.47(4) 2_556 ?
