#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:13:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205165.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_7205165
loop_
_publ_author_name
'Liu, Qing-Xiang'
'Chen, Ai-Hui'
'Zhao, Xiao-Jun'
'Zang, Yan'
'Wu, Xiu-Mei'
'Wang, Xiu-Guang'
'Guo, Jian-Hua'
_publ_section_title
;
 N-Heterocyclic carbene copper(i), mercury(ii) and silver(i) complexes
 containing durene linker: synthesis and structural studies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              293
_journal_paper_doi               10.1039/c0ce00142b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C40 H42 Ag2 Br2 N6 O S'
_chemical_formula_weight         1030.42
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.053(3)
_cell_angle_beta                 97.686(3)
_cell_angle_gamma                94.555(4)
_cell_formula_units_Z            2
_cell_length_a                   10.097(2)
_cell_length_b                   13.533(3)
_cell_length_c                   15.409(3)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.43
_cell_volume                     2010.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10282
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0357
_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)+(0.0623P)²+0.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                5335
_reflns_number_total             7090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00142B.TXT
_cod_data_source_block           2f
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205165
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 0.11331(3) 0.20561(3) 0.11554(2) 0.05426(12) Uani 1 1 d . . .
Ag2 Ag 0.23956(4) 0.26920(3) 0.31958(2) 0.06348(13) Uani 1 1 d . . .
Br1 Br -0.05815(5) 0.17237(4) 0.21044(3) 0.06875(16) Uani 1 1 d . . .
Br2 Br 0.30368(7) 0.39414(4) 0.23784(4) 0.0872(2) Uani 1 1 d . . .
N1 N 0.1868(3) 0.2716(3) -0.0542(2) 0.0513(8) Uani 1 1 d . . .
N2 N 0.2871(3) 0.1412(2) -0.0385(2) 0.0422(7) Uani 1 1 d . . .
N3 N 0.2817(3) 0.1006(3) 0.42208(19) 0.0440(8) Uani 1 1 d . . .
N4 N 0.1365(3) 0.1961(3) 0.4757(2) 0.0501(8) Uani 1 1 d . . .
N6 N 0.1349(6) 0.5229(5) -0.0683(4) 0.118(2) Uani 1 1 d . . .
C2 C 0.2015(12) 0.6198(7) -0.0536(8) 0.135(4) Uani 1 1 d . . .
H2 H 0.1722 0.6650 -0.0870 0.162 Uiso 1 1 calc R . .
C3 C 0.3110(14) 0.6463(8) 0.0112(8) 0.151(4) Uani 1 1 d . . .
H3 H 0.3498 0.7141 0.0252 0.181 Uiso 1 1 calc R . .
C4 C 0.3690(11) 0.5862(8) 0.0569(6) 0.146(4) Uani 1 1 d . . .
H4 H 0.4484 0.6082 0.0978 0.175 Uiso 1 1 calc R . .
C5 C 0.3025(9) 0.4876(6) 0.0395(5) 0.109(2) Uani 1 1 d . . .
H5 H 0.3373 0.4405 0.0688 0.131 Uiso 1 1 calc R . .
C6 C 0.1854(7) 0.4604(4) -0.0212(4) 0.0772(17) Uani 1 1 d . . .
C7 C 0.1057(5) 0.3558(4) -0.0386(4) 0.0711(14) Uani 1 1 d . . .
H7A H 0.0612 0.3539 0.0131 0.085 Uiso 1 1 calc R . .
H7B H 0.0365 0.3464 -0.0909 0.085 Uiso 1 1 calc R . .
C8 C 0.2597(4) 0.2494(3) -0.1257(3) 0.0512(10) Uani 1 1 d . . .
C9 C 0.2756(5) 0.2947(4) -0.1957(3) 0.0684(13) Uani 1 1 d . . .
H9 H 0.2323 0.3511 -0.2028 0.082 Uiso 1 1 calc R . .
C10 C 0.3592(6) 0.2514(4) -0.2542(3) 0.0724(14) Uani 1 1 d . . .
H10 H 0.3719 0.2790 -0.3025 0.087 Uiso 1 1 calc R . .
C11 C 0.4244(5) 0.1687(4) -0.2437(3) 0.0688(13) Uani 1 1 d . . .
H11 H 0.4807 0.1428 -0.2847 0.083 Uiso 1 1 calc R . .
C12 C 0.4091(5) 0.1237(4) -0.1751(3) 0.0563(11) Uani 1 1 d . . .
H12 H 0.4534 0.0677 -0.1683 0.068 Uiso 1 1 calc R . .
C13 C 0.3243(4) 0.1655(3) -0.1158(3) 0.0458(9) Uani 1 1 d . . .
C14 C 0.2024(4) 0.2051(3) -0.0012(3) 0.0449(9) Uani 1 1 d . . .
C15 C 0.3307(5) 0.0514(3) -0.0094(3) 0.0525(10) Uani 1 1 d . . .
H15A H 0.4183 0.0398 -0.0265 0.063 Uiso 1 1 calc R . .
H15B H 0.2682 -0.0084 -0.0421 0.063 Uiso 1 1 calc R . .
C16 C 0.3398(4) 0.0600(3) 0.0908(2) 0.0416(9) Uani 1 1 d . . .
C17 C 0.4418(4) 0.1267(3) 0.1513(3) 0.0484(10) Uani 1 1 d . . .
C18 C 0.4569(4) 0.1309(3) 0.2438(3) 0.0452(9) Uani 1 1 d . . .
C19 C 0.3704(4) 0.0641(3) 0.2747(2) 0.0435(9) Uani 1 1 d . . .
C20 C 0.2689(4) -0.0036(3) 0.2129(3) 0.0440(9) Uani 1 1 d . . .
C21 C 0.2518(4) -0.0040(3) 0.1211(3) 0.0449(9) Uani 1 1 d . . .
C22 C 0.1350(5) -0.0733(4) 0.0583(3) 0.0703(13) Uani 1 1 d . . .
H22A H 0.1526 -0.1434 0.0495 0.105 Uiso 1 1 calc R . .
H22B H 0.1239 -0.0563 0.0010 0.105 Uiso 1 1 calc R . .
H22C H 0.0544 -0.0641 0.0845 0.105 Uiso 1 1 calc R . .
C23 C 0.5361(5) 0.1978(4) 0.1190(3) 0.0680(13) Uani 1 1 d . . .
H23A H 0.5200 0.1815 0.0540 0.102 Uiso 1 1 calc R . .
H23B H 0.6275 0.1895 0.1396 0.102 Uiso 1 1 calc R . .
H23C H 0.5204 0.2675 0.1430 0.102 Uiso 1 1 calc R . .
C24 C 0.5641(5) 0.2090(4) 0.3076(3) 0.0694(13) Uani 1 1 d . . .
H24A H 0.5536 0.2116 0.3691 0.104 Uiso 1 1 calc R . .
H24B H 0.5555 0.2753 0.2968 0.104 Uiso 1 1 calc R . .
H24C H 0.6514 0.1898 0.2976 0.104 Uiso 1 1 calc R . .
C25 C 0.1765(5) -0.0757(4) 0.2448(3) 0.0680(13) Uani 1 1 d . . .
H25A H 0.0872 -0.0559 0.2392 0.102 Uiso 1 1 calc R . .
H25B H 0.2083 -0.0728 0.3070 0.102 Uiso 1 1 calc R . .
H25C H 0.1753 -0.1444 0.2084 0.102 Uiso 1 1 calc R . .
C26 C 0.3896(4) 0.0612(4) 0.3723(3) 0.0517(10) Uani 1 1 d . . .
H26A H 0.3958 -0.0091 0.3752 0.062 Uiso 1 1 calc R . .
H26B H 0.4744 0.1011 0.4027 0.062 Uiso 1 1 calc R . .
C27 C 0.2406(4) 0.0627(3) 0.4916(2) 0.0472(10) Uani 1 1 d . . .
C28 C 0.2725(4) -0.0204(4) 0.5247(3) 0.0559(11) Uani 1 1 d . . .
H28 H 0.3345 -0.0626 0.5012 0.067 Uiso 1 1 calc R . .
C29 C 0.2084(5) -0.0377(4) 0.5938(3) 0.0690(13) Uani 1 1 d . . .
H29 H 0.2275 -0.0929 0.6175 0.083 Uiso 1 1 calc R . .
C30 C 0.1163(6) 0.0246(5) 0.6291(4) 0.0777(15) Uani 1 1 d . . .
H30 H 0.0753 0.0106 0.6761 0.093 Uiso 1 1 calc R . .
C31 C 0.0840(5) 0.1070(4) 0.5963(3) 0.0671(13) Uani 1 1 d . . .
H31 H 0.0222 0.1490 0.6202 0.081 Uiso 1 1 calc R . .
C32 C 0.1473(4) 0.1250(3) 0.5261(3) 0.0498(10) Uani 1 1 d . . .
C33 C 0.2193(4) 0.1823(3) 0.4124(3) 0.0464(9) Uani 1 1 d . . .
C34 C 0.0473(5) 0.2761(4) 0.4889(3) 0.0610(12) Uani 1 1 d . . .
H34A H -0.0350 0.2488 0.5052 0.073 Uiso 1 1 calc R . .
H34B H 0.0237 0.2938 0.4319 0.073 Uiso 1 1 calc R . .
C35 C 0.1062(4) 0.3731(3) 0.5612(3) 0.0549(11) Uani 1 1 d . . .
C36 C 0.2405(5) 0.4041(4) 0.5850(3) 0.0654(12) Uani 1 1 d . . .
H36 H 0.3022 0.3653 0.5569 0.078 Uiso 1 1 calc R . .
C37 C 0.2836(6) 0.4931(4) 0.6506(4) 0.0815(15) Uani 1 1 d . . .
H37 H 0.3750 0.5140 0.6701 0.098 Uiso 1 1 calc R . .
C38 C 0.1916(8) 0.5497(5) 0.6865(5) 0.103(2) Uani 1 1 d . . .
H38 H 0.2179 0.6118 0.7296 0.124 Uiso 1 1 calc R . .
C39 C 0.0590(7) 0.5145(5) 0.6584(6) 0.121(3) Uani 1 1 d . . .
H39 H -0.0042 0.5541 0.6836 0.145 Uiso 1 1 calc R . .
N5 N 0.0147(5) 0.4269(4) 0.5970(4) 0.0991(17) Uani 1 1 d . . .
S1 S 0.5970(3) 0.3252(2) 0.61343(18) 0.0786(10) Uani 0.564(5) 1 d PD A 1
O1 O 0.5653(16) 0.2141(8) 0.5648(13) 0.125(9) Uani 0.564(5) 1 d PD A 1
C42 C 0.652(2) 0.3910(14) 0.5372(14) 0.087(6) Uani 0.564(5) 1 d PD A 1
H42A H 0.5772 0.3929 0.4922 0.130 Uiso 0.564(5) 1 calc PR A 1
H42B H 0.7198 0.3563 0.5082 0.130 Uiso 0.564(5) 1 calc PR A 1
H42C H 0.6885 0.4598 0.5694 0.130 Uiso 0.564(5) 1 calc PR A 1
C41 C 0.7516(16) 0.3369(18) 0.6861(11) 0.099(7) Uani 0.564(5) 1 d PD A 1
H41A H 0.7392 0.3033 0.7331 0.148 Uiso 0.564(5) 1 calc PR A 1
H41B H 0.7825 0.4082 0.7128 0.148 Uiso 0.564(5) 1 calc PR A 1
H41C H 0.8170 0.3056 0.6520 0.148 Uiso 0.564(5) 1 calc PR A 1
S1' S 0.6904(4) 0.2832(3) 0.5798(3) 0.0968(16) Uani 0.436(5) 1 d PD A 2
O1' O 0.5517(15) 0.2256(14) 0.5633(14) 0.117(10) Uani 0.436(5) 1 d PD A 2
C42' C 0.667(3) 0.4041(14) 0.558(2) 0.114(12) Uani 0.436(5) 1 d PD A 2
H42D H 0.6390 0.3949 0.4939 0.171 Uiso 0.436(5) 1 calc PR A 2
H42E H 0.7497 0.4488 0.5771 0.171 Uiso 0.436(5) 1 calc PR A 2
H42F H 0.5987 0.4338 0.5902 0.171 Uiso 0.436(5) 1 calc PR A 2
C41' C 0.734(2) 0.328(2) 0.6993(8) 0.107(12) Uani 0.436(5) 1 d PD A 2
H41D H 0.7508 0.2708 0.7245 0.161 Uiso 0.436(5) 1 calc PR A 2
H41E H 0.6613 0.3603 0.7239 0.161 Uiso 0.436(5) 1 calc PR A 2
H41F H 0.8135 0.3762 0.7140 0.161 Uiso 0.436(5) 1 calc PR A 2
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'
Br Br -0.2901 2.4595 '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
C14 Ag1 Br1 159.60(11) . . ?
C14 Ag1 Ag2 130.38(11) . . ?
Br1 Ag1 Ag2 69.76(2) . . ?
C33 Ag2 Br2 166.92(11) . . ?
C33 Ag2 Ag1 125.91(11) . . ?
Br2 Ag2 Ag1 66.88(2) . . ?
C14 N1 C8 111.6(3) . . ?
C14 N1 C7 124.7(4) . . ?
C8 N1 C7 123.8(4) . . ?
C14 N2 C13 111.4(3) . . ?
C14 N2 C15 126.8(3) . . ?
C13 N2 C15 121.7(3) . . ?
C33 N3 C27 111.3(3) . . ?
C33 N3 C26 125.1(3) . . ?
C27 N3 C26 123.4(3) . . ?
C33 N4 C32 111.5(3) . . ?
C33 N4 C34 124.4(4) . . ?
C32 N4 C34 124.1(4) . . ?
C6 N6 C2 118.5(8) . . ?
C3 C2 N6 117.0(8) . . ?
C3 C2 H2 121.5 . . ?
N6 C2 H2 121.5 . . ?
C4 C3 C2 126.9(11) . . ?
C4 C3 H3 116.6 . . ?
C2 C3 H3 116.6 . . ?
C3 C4 C5 115.2(10) . . ?
C3 C4 H4 122.4 . . ?
C5 C4 H4 122.4 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N6 C6 C5 122.7(7) . . ?
N6 C6 C7 116.1(6) . . ?
C5 C6 C7 121.2(5) . . ?
N1 C7 C6 113.8(4) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 121.6(4) . . ?
C13 C8 N1 105.8(4) . . ?
C9 C8 N1 132.6(4) . . ?
C10 C9 C8 116.0(5) . . ?
C10 C9 H9 122.0 . . ?
C8 C9 H9 122.0 . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
C8 C13 C12 121.4(4) . . ?
C8 C13 N2 106.1(3) . . ?
C12 C13 N2 132.5(4) . . ?
N2 C14 N1 105.2(3) . . ?
N2 C14 Ag1 128.4(3) . . ?
N1 C14 Ag1 126.5(3) . . ?
N2 C15 C16 115.1(3) . . ?
N2 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C21 120.6(4) . . ?
C17 C16 C15 119.6(4) . . ?
C21 C16 C15 119.7(4) . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 C23 120.8(4) . . ?
C18 C17 C23 118.9(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 C24 118.3(4) . . ?
C19 C18 C24 122.3(4) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C26 119.3(4) . . ?
C18 C19 C26 121.0(4) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 C25 119.5(4) . . ?
C19 C20 C25 120.3(4) . . ?
C16 C21 C20 119.7(4) . . ?
C16 C21 C22 122.2(4) . . ?
C20 C21 C22 118.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C19 114.6(3) . . ?
N3 C26 H26A 108.6 . . ?
C19 C26 H26A 108.6 . . ?
N3 C26 H26B 108.6 . . ?
C19 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 121.5(4) . . ?
C28 C27 N3 132.5(4) . . ?
C32 C27 N3 105.9(4) . . ?
C29 C28 C27 116.9(4) . . ?
C29 C28 H28 121.5 . . ?
C27 C28 H28 121.5 . . ?
C28 C29 C30 121.9(5) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 117.4(5) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
N4 C32 C27 106.0(4) . . ?
N4 C32 C31 133.1(4) . . ?
C27 C32 C31 120.9(4) . . ?
N3 C33 N4 105.3(3) . . ?
N3 C33 Ag2 128.4(3) . . ?
N4 C33 Ag2 126.3(3) . . ?
N4 C34 C35 114.5(4) . . ?
N4 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N4 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
N5 C35 C36 122.6(5) . . ?
N5 C35 C34 113.7(4) . . ?
C36 C35 C34 123.6(4) . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 118.6(6) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
N5 C39 C38 123.7(5) . . ?
N5 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C35 N5 C39 116.9(5) . . ?
O1 S1 C42 107.9(7) . . ?
O1 S1 C41 106.4(7) . . ?
C42 S1 C41 98.6(6) . . ?
S1 C42 H42A 109.5 . . ?
S1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1' S1' C41' 105.5(8) . . ?
O1' S1' C42' 105.6(8) . . ?
C41' S1' C42' 97.2(6) . . ?
S1' C42' H42D 109.5 . . ?
S1' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
S1' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
S1' C41' H41D 109.5 . . ?
S1' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
S1' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 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 C14 2.115(4) . ?
Ag1 Br1 2.4921(6) . ?
Ag1 Ag2 3.1130(7) . ?
Ag2 C33 2.081(4) . ?
Ag2 Br2 2.4378(7) . ?
N1 C14 1.359(5) . ?
N1 C8 1.391(5) . ?
N1 C7 1.447(5) . ?
N2 C14 1.347(5) . ?
N2 C13 1.399(5) . ?
N2 C15 1.474(5) . ?
N3 C33 1.344(5) . ?
N3 C27 1.391(5) . ?
N3 C26 1.475(5) . ?
N4 C33 1.356(5) . ?
N4 C32 1.378(5) . ?
N4 C34 1.456(5) . ?
N6 C6 1.331(7) . ?
N6 C2 1.378(11) . ?
C2 C3 1.348(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.321(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.383(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C15 C16 1.510(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.390(6) . ?
C16 C21 1.394(6) . ?
C17 C18 1.399(6) . ?
C17 C23 1.514(6) . ?
C18 C19 1.415(6) . ?
C18 C24 1.512(6) . ?
C19 C20 1.401(6) . ?
C19 C26 1.501(5) . ?
C20 C21 1.400(5) . ?
C20 C25 1.509(6) . ?
C21 C22 1.512(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.386(6) . ?
C27 C32 1.386(6) . ?
C28 C29 1.375(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(6) . ?
C31 H31 0.9300 . ?
C34 C35 1.518(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N5 1.318(6) . ?
C35 C36 1.361(6) . ?
C36 C37 1.367(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.342(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(9) . ?
C38 H38 0.9300 . ?
C39 N5 1.325(8) . ?
C39 H39 0.9300 . ?
S1 O1 1.495(9) . ?
S1 C42 1.756(9) . ?
S1 C41 1.767(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
S1' O1' 1.505(9) . ?
S1' C41' 1.774(10) . ?
S1' C42' 1.778(10) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
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
C14 Ag1 Ag2 C33 -129.45(19) . . . . ?
Br1 Ag1 Ag2 C33 46.77(13) . . . . ?
C14 Ag1 Ag2 Br2 47.35(14) . . . . ?
Br1 Ag1 Ag2 Br2 -136.44(2) . . . . ?
C6 N6 C2 C3 -3.0(11) . . . . ?
N6 C2 C3 C4 6.6(16) . . . . ?
C2 C3 C4 C5 -4.8(15) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C2 N6 C6 C5 -1.7(8) . . . . ?
C2 N6 C6 C7 178.5(5) . . . . ?
C4 C5 C6 N6 3.5(10) . . . . ?
C4 C5 C6 C7 -176.7(6) . . . . ?
C14 N1 C7 C6 118.1(5) . . . . ?
C8 N1 C7 C6 -61.3(6) . . . . ?
N6 C6 C7 N1 131.8(5) . . . . ?
C5 C6 C7 N1 -48.1(7) . . . . ?
C14 N1 C8 C13 -0.4(5) . . . . ?
C7 N1 C8 C13 179.0(4) . . . . ?
C14 N1 C8 C9 -179.7(5) . . . . ?
C7 N1 C8 C9 -0.2(8) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
N1 C8 C9 C10 179.1(5) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C9 C8 C13 C12 0.8(7) . . . . ?
N1 C8 C13 C12 -178.6(4) . . . . ?
C9 C8 C13 N2 179.3(4) . . . . ?
N1 C8 C13 N2 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.6(7) . . . . ?
C11 C12 C13 N2 -178.7(5) . . . . ?
C14 N2 C13 C8 0.6(5) . . . . ?
C15 N2 C13 C8 176.4(4) . . . . ?
C14 N2 C13 C12 178.9(5) . . . . ?
C15 N2 C13 C12 -5.3(7) . . . . ?
C13 N2 C14 N1 -0.8(4) . . . . ?
C15 N2 C14 N1 -176.4(4) . . . . ?
C13 N2 C14 Ag1 180.0(3) . . . . ?
C15 N2 C14 Ag1 4.4(6) . . . . ?
C8 N1 C14 N2 0.8(5) . . . . ?
C7 N1 C14 N2 -178.7(4) . . . . ?
C8 N1 C14 Ag1 180.0(3) . . . . ?
C7 N1 C14 Ag1 0.6(6) . . . . ?
Br1 Ag1 C14 N2 -97.7(4) . . . . ?
Ag2 Ag1 C14 N2 72.1(4) . . . . ?
Br1 Ag1 C14 N1 83.2(5) . . . . ?
Ag2 Ag1 C14 N1 -107.0(3) . . . . ?
C14 N2 C15 C16 -31.6(6) . . . . ?
C13 N2 C15 C16 153.3(4) . . . . ?
N2 C15 C16 C17 -71.0(5) . . . . ?
N2 C15 C16 C21 113.5(4) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 C18 -176.0(3) . . . . ?
C21 C16 C17 C23 -178.9(4) . . . . ?
C15 C16 C17 C23 5.7(6) . . . . ?
C16 C17 C18 C19 2.3(5) . . . . ?
C23 C17 C18 C19 -179.3(4) . . . . ?
C16 C17 C18 C24 -176.5(4) . . . . ?
C23 C17 C18 C24 1.9(6) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C24 C18 C19 C20 177.2(4) . . . . ?
C17 C18 C19 C26 175.7(4) . . . . ?
C24 C18 C19 C26 -5.7(6) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C26 C19 C20 C21 -178.2(3) . . . . ?
C18 C19 C20 C25 179.6(4) . . . . ?
C26 C19 C20 C25 2.4(6) . . . . ?
C17 C16 C21 C20 -2.0(5) . . . . ?
C15 C16 C21 C20 173.4(3) . . . . ?
C17 C16 C21 C22 176.6(4) . . . . ?
C15 C16 C21 C22 -8.0(6) . . . . ?
C19 C20 C21 C16 2.8(5) . . . . ?
C25 C20 C21 C16 -177.8(4) . . . . ?
C19 C20 C21 C22 -175.9(4) . . . . ?
C25 C20 C21 C22 3.5(6) . . . . ?
C33 N3 C26 C19 -39.0(6) . . . . ?
C27 N3 C26 C19 147.2(4) . . . . ?
C20 C19 C26 N3 -70.7(5) . . . . ?
C18 C19 C26 N3 112.1(4) . . . . ?
C33 N3 C27 C28 177.8(4) . . . . ?
C26 N3 C27 C28 -7.7(7) . . . . ?
C33 N3 C27 C32 0.1(4) . . . . ?
C26 N3 C27 C32 174.7(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
N3 C27 C28 C29 -177.9(4) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C33 N4 C32 C27 -0.8(5) . . . . ?
C34 N4 C32 C27 179.3(4) . . . . ?
C33 N4 C32 C31 -179.1(5) . . . . ?
C34 N4 C32 C31 1.0(7) . . . . ?
C28 C27 C32 N4 -177.6(4) . . . . ?
N3 C27 C32 N4 0.4(4) . . . . ?
C28 C27 C32 C31 1.0(6) . . . . ?
N3 C27 C32 C31 179.0(4) . . . . ?
C30 C31 C32 N4 177.3(5) . . . . ?
C30 C31 C32 C27 -0.8(7) . . . . ?
C27 N3 C33 N4 -0.6(4) . . . . ?
C26 N3 C33 N4 -175.1(3) . . . . ?
C27 N3 C33 Ag2 -179.5(3) . . . . ?
C26 N3 C33 Ag2 6.1(6) . . . . ?
C32 N4 C33 N3 0.9(4) . . . . ?
C34 N4 C33 N3 -179.2(4) . . . . ?
C32 N4 C33 Ag2 179.8(3) . . . . ?
C34 N4 C33 Ag2 -0.3(6) . . . . ?
Br2 Ag2 C33 N3 -90.1(6) . . . . ?
Ag1 Ag2 C33 N3 76.7(4) . . . . ?
Br2 Ag2 C33 N4 91.2(6) . . . . ?
Ag1 Ag2 C33 N4 -102.0(3) . . . . ?
C33 N4 C34 C35 -94.3(5) . . . . ?
C32 N4 C34 C35 85.6(5) . . . . ?
N4 C34 C35 N5 -155.5(5) . . . . ?
N4 C34 C35 C36 26.7(7) . . . . ?
N5 C35 C36 C37 2.1(8) . . . . ?
C34 C35 C36 C37 179.7(5) . . . . ?
C35 C36 C37 C38 -3.3(9) . . . . ?
C36 C37 C38 C39 2.3(10) . . . . ?
C37 C38 C39 N5 -0.1(13) . . . . ?
C36 C35 N5 C39 0.1(9) . . . . ?
C34 C35 N5 C39 -177.7(6) . . . . ?
C38 C39 N5 C35 -1.1(12) . . . . ?
