#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:21:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180179 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/75/7107527.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_7107527
loop_
_publ_author_name
'Andrew Stephenson'
'Michael D. Ward'
_publ_section_title
;
 A triple helix of double helicates: three hierarchical levels of
 self-assembly in a single structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              3605
_journal_paper_doi               10.1039/c2cc30197k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         3(C62H48Ag2N12O2),6(ClO4),3(CH3NO2)
_chemical_formula_sum            'C63 H51 Ag2 Cl2 N13 O12'
_chemical_formula_weight         1468.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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            6
_cell_length_a                   21.5080(7)
_cell_length_b                   21.5080(7)
_cell_length_c                   25.7514(13)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.33
_cell_volume                     10316.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118981
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     479
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1233P)²+72.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2603
_reflns_number_gt                4578
_reflns_number_total             4963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30197k.txt
_cod_data_source_block           imw1687p63
_cod_original_sg_symbol_H-M      P6322
_cod_database_code               7107527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -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
Ag1 Ag 0.68358(6) 0.95557(7) 0.54841(5) 0.0718(4) Uani 1 1 d .
N11 N 0.6803(4) 1.0479(4) 0.5846(3) 0.061(2) Uani 1 1 d GU
C12 C 0.7245(4) 1.0806(5) 0.6272(3) 0.065(3) Uani 1 1 d GU
C13 C 0.7225(5) 1.1366(5) 0.6526(3) 0.088(4) Uani 1 1 d GU
H13 H 0.7520 1.1586 0.6810 0.105 Uiso 1 1 calc R
C14 C 0.6762(6) 1.1598(5) 0.6354(4) 0.094(4) Uani 1 1 d GU
H14 H 0.6748 1.1973 0.6523 0.113 Uiso 1 1 calc R
C15 C 0.6320(5) 1.1271(5) 0.5928(4) 0.087(4) Uani 1 1 d GU
H15 H 0.6011 1.1426 0.5813 0.104 Uiso 1 1 calc R
C16 C 0.6341(4) 1.0711(5) 0.5674(3) 0.065(3) Uani 1 1 d GU
H16 H 0.6045 1.0491 0.5389 0.078 Uiso 1 1 calc R
N21 N 0.8190(4) 0.9843(4) 0.6406(3) 0.059(2) Uani 1 1 d GU
N22 N 0.7634(3) 0.9946(4) 0.6204(3) 0.057(2) Uani 1 1 d GU
C23 C 0.7716(4) 1.0591(4) 0.6418(3) 0.064(3) Uani 1 1 d GU
C24 C 0.8322(5) 1.0887(4) 0.6751(4) 0.083(4) Uani 1 1 d GU
H24 H 0.8497 1.1310 0.6941 0.100 Uiso 1 1 calc R
C25 C 0.8615(4) 1.0424(5) 0.6744(3) 0.079(4) Uani 1 1 d GU
H25 H 0.9016 1.0491 0.6929 0.094 Uiso 1 1 calc R
C26 C 0.8249(6) 0.9250(7) 0.6271(5) 0.061(3) Uani 1 1 d U
H26A H 0.8716 0.9334 0.6380 0.073 Uiso 1 1 calc R
H26B H 0.8226 0.9204 0.5896 0.073 Uiso 1 1 calc R
N31 N 0.7080(5) 0.8242(4) 1.0062(3) 0.070(3) Uani 1 1 d GU
C32 C 0.6485(4) 0.8321(5) 1.0150(4) 0.086(3) Uani 1 1 d GU
C33 C 0.6557(6) 0.8902(7) 1.0436(5) 0.123(5) Uani 1 1 d GU
H33 H 0.6160 0.8955 1.0495 0.148 Uiso 1 1 calc R
C34 C 0.7224(7) 0.9403(6) 1.0634(5) 0.132(5) Uani 1 1 d GU
H34 H 0.7272 0.9792 1.0825 0.158 Uiso 1 1 calc R
C35 C 0.7818(5) 0.9325(5) 1.0546(5) 0.111(4) Uani 1 1 d GU
H35 H 0.8264 0.9660 1.0678 0.133 Uiso 1 1 calc R
C36 C 0.7746(4) 0.8744(5) 1.0260(4) 0.074(3) Uani 1 1 d GU
H36 H 0.8144 0.8691 1.0200 0.088 Uiso 1 1 calc R
N41 N 0.5065(5) 0.6838(6) 0.9504(4) 0.119(4) Uani 1 1 d GDU
N42 N 0.5786(4) 0.7260(6) 0.9674(4) 0.093(4) Uani 1 1 d GU
C43 C 0.5855(5) 0.7878(6) 0.9927(4) 0.096(4) Uani 1 1 d GU
C44 C 0.5176(6) 0.7838(7) 0.9913(5) 0.111(4) Uani 1 1 d GU
H44 H 0.5070 0.8174 1.0051 0.133 Uiso 1 1 calc R
C45 C 0.4688(4) 0.7196(8) 0.9651(5) 0.124(5) Uani 1 1 d GU
H45 H 0.4205 0.7037 0.9588 0.149 Uiso 1 1 calc R
C46 C 0.4825(9) 0.6225(9) 0.9218(7) 0.123(5) Uani 1 1 d DU
H46A H 0.4317 0.6022 0.9148 0.148 Uiso 1 1 calc R
H46B H 0.4886 0.5876 0.9417 0.148 Uiso 1 1 calc R
C51 C 0.6608(2) 0.7282(3) 0.69656(18) 0.064(3) Uani 1 1 d GU
C52 C 0.7237(2) 0.7726(3) 0.7235(2) 0.072(3) Uani 1 1 d GU
H52 H 0.7303 0.7603 0.7569 0.086 Uiso 1 1 calc R
C53 C 0.7768(3) 0.8355(3) 0.7007(2) 0.071(3) Uani 1 1 d GU
H53 H 0.8188 0.8652 0.7187 0.086 Uiso 1 1 calc R
C54 C 0.7669(3) 0.8539(3) 0.6508(2) 0.061(3) Uani 1 1 d GU
C55 C 0.7041(3) 0.8094(4) 0.6239(2) 0.070(3) Uani 1 1 d GU
H55 H 0.6975 0.8217 0.5905 0.084 Uiso 1 1 calc R
C56 C 0.6510(3) 0.7466(4) 0.64672(17) 0.067(3) Uani 1 1 d GU
H56 H 0.6089 0.7169 0.6287 0.080 Uiso 1 1 calc R
C61 C 0.5806(2) 0.6536(3) 0.7730(2) 0.074(3) Uani 1 1 d GU
C62 C 0.5845(3) 0.7122(3) 0.79884(19) 0.079(3) Uani 1 1 d GU
H62 H 0.6067 0.7571 0.7831 0.094 Uiso 1 1 calc R
C63 C 0.5552(4) 0.7035(4) 0.8482(2) 0.087(4) Uani 1 1 d GU
H63 H 0.5578 0.7427 0.8655 0.105 Uiso 1 1 calc R
C64 C 0.5220(3) 0.6364(5) 0.8717(2) 0.102(4) Uani 1 1 d GU
C65 C 0.5181(3) 0.5778(4) 0.8458(3) 0.096(4) Uani 1 1 d GU
H65 H 0.4959 0.5329 0.8616 0.116 Uiso 1 1 calc R
C66 C 0.5474(3) 0.5864(3) 0.7965(3) 0.089(4) Uani 1 1 d GU
H66 H 0.5448 0.5472 0.7792 0.107 Uiso 1 1 calc R
C71 C 0.6028(8) 0.6546(8) 0.7189(6) 0.072(3) Uani 1 1 d U
O72 O 0.5731(6) 0.6036(6) 0.6904(5) 0.100(4) Uani 1 1 d .
Cl11 Cl 0.0000 1.0000 0.7500 0.0383(13) Uani 1 6 d SDU
O12 O 0.0000 1.0000 0.6918(6) 0.051(5) Uani 0.50 3 d SPDU
O13 O 0.0098(8) 0.9411(6) 0.7647(6) 0.050(3) Uani 0.50 1 d PDU
Cl21 Cl 0.56612(19) 1.0000 1.0000 0.0816(16) Uani 1 2 d SDU
O22 O 0.5044(8) 0.9346(5) 1.0173(7) 0.225(10) Uani 1 1 d DU
O23 O 0.5971(7) 0.9819(7) 0.9572(5) 0.144(6) Uani 1 1 d DU
Cl31 Cl 0.6667 0.3333 0.5872(3) 0.043(2) Uani 0.50 3 d SPDU
O32 O 0.6608(8) 0.3931(5) 0.6063(3) 0.056(4) Uani 0.50 1 d PDU
O33 O 0.6667 0.3333 0.5312(3) 0.084(8) Uani 0.50 3 d SPDU
Cl41 Cl 0.0000 1.0000 0.5000 0.101(4) Uani 1 6 d SDU
O42 O 0.0000 1.0000 0.55590(8) 0.124(8) Uani 0.50 3 d SPDU
O43 O -0.0180(12) 0.9313(6) 0.4785(9) 0.123(7) Uani 0.50 1 d PDU
C1S C 0.7287(14) 0.6097(13) 0.7082(11) 0.115(6) Uani 0.50 1 d PDU
H1S1 H 0.7069 0.6330 0.7263 0.173 Uiso 0.50 1 calc PR
H1S2 H 0.7561 0.6390 0.6794 0.173 Uiso 0.50 1 calc PR
H1S3 H 0.7599 0.6032 0.7314 0.173 Uiso 0.50 1 calc PR
N2S N 0.6726(11) 0.5395(11) 0.6890(8) 0.121(6) Uani 0.50 1 d PDU
O3S O 0.6353(14) 0.4940(12) 0.7206(8) 0.126(6) Uani 0.50 1 d PDU
O4S O 0.6629(15) 0.5331(14) 0.6415(7) 0.125(6) Uani 0.50 1 d PDU
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'
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'
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
N11 Ag1 N42 119(2) . 9_566
N11 Ag1 N31 163.8(3) . 9_566
N42 Ag1 N31 72(2) 9_566 9_566
N11 Ag1 N22 72.4(3) . .
N42 Ag1 N22 132.4(7) 9_566 .
N31 Ag1 N22 110.0(3) 9_566 .
N11 Ag1 Ag1 85.5(2) . 8_676
N42 Ag1 Ag1 108.5(5) 9_566 8_676
N31 Ag1 Ag1 79.4(2) 9_566 8_676
N22 Ag1 Ag1 118.74(19) . 8_676
C12 N11 C16 120.0 . .
C12 N11 Ag1 117.7(4) . .
C16 N11 Ag1 122.3(4) . .
C23 C12 C13 121.1(6) . .
C23 C12 N11 118.8(6) . .
C13 C12 N11 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 N11 120.0 . .
C15 C16 H16 120.0 . .
N11 C16 H16 120.0 . .
C26 N21 N22 121.6(7) . .
C26 N21 C25 130.4(7) . .
N22 N21 C25 108.0 . .
N21 N22 C23 108.0 . .
N21 N22 Ag1 138.3(4) . .
C23 N22 Ag1 111.2(4) . .
C12 C23 C24 133.5(7) . .
C12 C23 N22 118.5(7) . .
C24 C23 N22 108.0 . .
C25 C24 C23 108.0 . .
C25 C24 H24 126.0 . .
C23 C24 H24 126.0 . .
C24 C25 N21 108.0 . .
C24 C25 H25 126.0 . .
N21 C25 H25 126.0 . .
N21 C26 C54 114.5(9) . .
N21 C26 H26A 108.6 . .
C54 C26 H26A 108.6 . .
N21 C26 H26B 108.6 . .
C54 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C32 N31 C36 120.0 . .
C32 N31 Ag1 113.2(5) . 9_566
C36 N31 Ag1 126.6(5) . 9_566
C43 C32 C33 119.1(9) . .
C43 C32 N31 120.6(9) . .
C33 C32 N31 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 N31 120.0 . .
C35 C36 H36 120.0 . .
N31 C36 H36 120.0 . .
C46 N41 N42 123.1(12) . .
C46 N41 C45 128.7(12) . .
N42 N41 C45 108.0 . .
N41 N42 C43 108.0 . .
N41 N42 Ag1 135.6(6) . 9_566
C43 N42 Ag1 115.2(6) . 9_566
C32 C43 C44 134.4(10) . .
C32 C43 N42 117.4(10) . .
C44 C43 N42 108.0 . .
C43 C44 C45 108.0 . .
C43 C44 H44 126.0 . .
C45 C44 H44 126.0 . .
N41 C45 C44 108.0 . .
N41 C45 H45 126.0 . .
C44 C45 H45 126.0 . .
N41 C46 C64 111.8(12) . .
N41 C46 H46A 109.3 . .
C64 C46 H46A 109.3 . .
N41 C46 H46B 109.3 . .
C64 C46 H46B 109.3 . .
H46A C46 H46B 107.9 . .
C52 C51 C56 120.0 . .
C52 C51 C71 121.6(6) . .
C56 C51 C71 118.2(6) . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C26 120.8(6) . .
C53 C54 C26 119.1(6) . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 C71 124.7(6) . .
C66 C61 C71 115.0(6) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 C46 122.0(9) . .
C65 C64 C46 117.6(9) . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
O72 C71 C61 123.1(13) . .
O72 C71 C51 119.4(13) . .
C61 C71 C51 117.1(11) . .
O13 Cl11 O13 80.3(12) . 11_456
O13 Cl11 O13 113.3(5) . 3_675
O13 Cl11 O13 165.4(12) 11_456 3_675
O13 Cl11 O13 165.4(12) . 9_576
O13 Cl11 O13 113.3(5) 11_456 9_576
O13 Cl11 O13 53.8(12) 3_675 9_576
O13 Cl11 O13 113.3(5) . 5_465
O13 Cl11 O13 53.8(12) 11_456 5_465
O13 Cl11 O13 113.3(5) 3_675 5_465
O13 Cl11 O13 80.3(12) 9_576 5_465
O13 Cl11 O13 53.9(12) . 7_666
O13 Cl11 O13 113.3(5) 11_456 7_666
O13 Cl11 O13 80.3(12) 3_675 7_666
O13 Cl11 O13 113.3(5) 9_576 7_666
O13 Cl11 O13 165.4(12) 5_465 7_666
O13 Cl11 O12 105.3(6) . .
O13 Cl11 O12 74.7(6) 11_456 .
O13 Cl11 O12 105.3(6) 3_675 .
O13 Cl11 O12 74.7(6) 9_576 .
O13 Cl11 O12 105.3(6) 5_465 .
O13 Cl11 O12 74.7(6) 7_666 .
O13 Cl11 O12 74.7(6) . 7_666
O13 Cl11 O12 105.3(6) 11_456 7_666
O13 Cl11 O12 74.7(6) 3_675 7_666
O13 Cl11 O12 105.3(6) 9_576 7_666
O13 Cl11 O12 74.7(6) 5_465 7_666
O13 Cl11 O12 105.3(6) 7_666 7_666
O12 Cl11 O12 180.000(13) . 7_666
Cl11 O12 O13 51.0(6) . 9_576
Cl11 O12 O13 51.0(6) . 7_666
O13 O12 O13 84.6(9) 9_576 7_666
Cl11 O12 O13 51.0(6) . 11_456
O13 O12 O13 84.6(9) 9_576 11_456
O13 O12 O13 84.6(9) 7_666 11_456
O13 O13 Cl11 63.1(6) 7_666 .
O13 O13 O12 97.3(11) 7_666 7_666
Cl11 O13 O12 54.3(6) . 7_666
O23 Cl21 O23 106.4(14) . 8_677
O23 Cl21 O22 107.4(2) . .
O23 Cl21 O22 102.8(11) 8_677 .
O23 Cl21 O22 102.8(11) . 8_677
O23 Cl21 O22 107.4(2) 8_677 8_677
O22 Cl21 O22 128.5(18) . 8_677
O32 Cl31 O33 110.0(2) 5_665 .
O32 Cl31 O32 108.9(2) 5_665 3_655
O33 Cl31 O32 110.0(2) . 3_655
O32 Cl31 O32 108.9(2) 5_665 .
O33 Cl31 O32 110.0(2) . .
O32 Cl31 O32 108.9(2) 3_655 .
O43 Cl41 O43 151.7(18) . 8_676
O43 Cl41 O43 106.1(11) . 3_675
O43 Cl41 O43 53.5(18) 8_676 3_675
O43 Cl41 O43 106.1(11) . 5_465
O43 Cl41 O43 99.2(19) 8_676 5_465
O43 Cl41 O43 106.1(11) 3_675 5_465
O43 Cl41 O43 99.2(19) . 10_466
O43 Cl41 O43 106.1(11) 8_676 10_466
O43 Cl41 O43 151.7(18) 3_675 10_466
O43 Cl41 O43 53.5(18) 5_465 10_466
O43 Cl41 O43 53.5(18) . 12_556
O43 Cl41 O43 106.1(11) 8_676 12_556
O43 Cl41 O43 99.2(19) 3_675 12_556
O43 Cl41 O43 151.7(18) 5_465 12_556
O43 Cl41 O43 106.1(11) 10_466 12_556
O43 Cl41 O42 112.7(10) . .
O43 Cl41 O42 67.3(10) 8_676 .
O43 Cl41 O42 112.7(10) 3_675 .
O43 Cl41 O42 112.7(10) 5_465 .
O43 Cl41 O42 67.3(10) 10_466 .
O43 Cl41 O42 67.3(10) 12_556 .
O43 Cl41 O42 67.3(10) . 8_676
O43 Cl41 O42 112.7(10) 8_676 8_676
O43 Cl41 O42 67.3(10) 3_675 8_676
O43 Cl41 O42 67.3(10) 5_465 8_676
O43 Cl41 O42 112.7(10) 10_466 8_676
O43 Cl41 O42 112.7(10) 12_556 8_676
O42 Cl41 O42 180.000(2) . 8_676
Cl41 O42 O43 56.3(5) . 10_466
Cl41 O42 O43 56.3(5) . 12_556
O43 O42 O43 92.2(7) 10_466 12_556
Cl41 O42 O43 56.3(5) . 8_676
O43 O42 O43 92.2(7) 10_466 8_676
O43 O42 O43 92.2(7) 12_556 8_676
O43 O43 Cl41 63.2(9) 12_556 .
O43 O43 O42 111.5(13) 12_556 8_676
Cl41 O43 O42 56.3(5) . 8_676
N2S C1S H1S1 109.5 . .
N2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
N2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O3S N2S O4S 124.4(3) . .
O3S N2S C1S 118.4(9) . .
O4S N2S C1S 116.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.226(6) .
Ag1 N42 2.27(9) 9_566
Ag1 N31 2.334(7) 9_566
Ag1 N22 2.376(6) .
Ag1 Ag1 2.993(3) 8_676
N11 C12 1.3900 .
N11 C16 1.3900 .
C12 C23 1.358(8) .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 H16 0.9300 .
N21 C26 1.387(14) .
N21 N22 1.4200 .
N21 C25 1.4200 .
N22 C23 1.4200 .
C23 C24 1.4200 .
C24 C25 1.4200 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C54 1.536(13) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
N31 C32 1.3900 .
N31 C36 1.3900 .
N31 Ag1 2.334(7) 9_566
C32 C43 1.335(12) .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 H36 0.9300 .
N41 C46 1.367(16) .
N41 N42 1.4200 .
N41 C45 1.4200 .
N42 C43 1.4200 .
N42 Ag1 2.273(8) 9_566
C43 C44 1.4200 .
C44 C45 1.4200 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C64 1.489(18) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C71 1.556(15) .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C62 1.3897 .
C61 C66 1.3903 .
C61 C71 1.468(16) .
C62 C63 1.3902 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.3902 .
C65 C66 1.3897 .
C65 H65 0.9300 .
C66 H66 0.9300 .
C71 O72 1.204(18) .
Cl11 O13 1.435(10) .
Cl11 O13 1.435(10) 11_456
Cl11 O13 1.435(11) 3_675
Cl11 O13 1.435(10) 9_576
Cl11 O13 1.435(10) 5_465
Cl11 O13 1.435(10) 7_666
Cl11 O12 1.500(15) .
Cl11 O12 1.500(15) 7_666
O12 O13 1.781(18) 9_576
O12 O13 1.781(18) 7_666
O12 O13 1.781(18) 11_456
O13 O13 1.30(3) 7_666
O13 O12 1.781(18) 7_666
Cl21 O23 1.439(2) .
Cl21 O23 1.439(2) 8_677
Cl21 O22 1.440(2) .
Cl21 O22 1.440(2) 8_677
Cl31 O32 1.440(2) 5_665
Cl31 O33 1.440(2) .
Cl31 O32 1.440(2) 3_655
Cl31 O32 1.440(2) .
Cl41 O43 1.439(2) .
Cl41 O43 1.439(2) 8_676
Cl41 O43 1.439(2) 3_675
Cl41 O43 1.439(2) 5_465
Cl41 O43 1.439(2) 10_466
Cl41 O43 1.439(2) 12_556
Cl41 O42 1.439(2) .
Cl41 O42 1.439(2) 8_676
O42 O43 1.60(2) 10_466
O42 O43 1.60(2) 12_556
O42 O43 1.60(2) 8_676
O43 O43 1.30(4) 12_556
O43 O42 1.60(2) 8_676
C1S N2S 1.469(2) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
N2S O3S 1.216(13) .
N2S O4S 1.237(13) .
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_4
N42 Ag1 N11 C12 130.7(8) 9_566 .
N31 Ag1 N11 C12 -99.7(11) 9_566 .
N22 Ag1 N11 C12 1.4(5) . .
Ag1 Ag1 N11 C12 -120.7(5) 8_676 .
N42 Ag1 N11 C16 -46.7(9) 9_566 .
N31 Ag1 N11 C16 83.0(12) 9_566 .
N22 Ag1 N11 C16 -176.0(6) . .
Ag1 Ag1 N11 C16 62.0(5) 8_676 .
C16 N11 C12 C23 -177.0(9) . .
Ag1 N11 C12 C23 5.6(9) . .
C16 N11 C12 C13 0.0 . .
Ag1 N11 C12 C13 -177.4(6) . .
C23 C12 C13 C14 177.0(10) . .
N11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 N11 0.0 . .
C12 N11 C16 C15 0.0 . .
Ag1 N11 C16 C15 177.3(6) . .
C26 N21 N22 C23 179.4(10) . .
C25 N21 N22 C23 0.0 . .
C26 N21 N22 Ag1 -21.1(11) . .
C25 N21 N22 Ag1 159.5(7) . .
N11 Ag1 N22 N21 -166.6(7) . .
N42 Ag1 N22 N21 80(3) 9_566 .
N31 Ag1 N22 N21 -3.5(7) 9_566 .
Ag1 Ag1 N22 N21 -92.1(6) 8_676 .
N11 Ag1 N22 C23 -7.5(4) . .
N42 Ag1 N22 C23 -121(3) 9_566 .
N31 Ag1 N22 C23 155.6(4) 9_566 .
Ag1 Ag1 N22 C23 67.0(4) 8_676 .
C13 C12 C23 C24 -11.5(12) . .
N11 C12 C23 C24 165.5(6) . .
C13 C12 C23 N22 169.8(6) . .
N11 C12 C23 N22 -13.3(11) . .
N21 N22 C23 C12 179.0(9) . .
Ag1 N22 C23 C12 13.5(9) . .
N21 N22 C23 C24 0.0 . .
Ag1 N22 C23 C24 -165.5(5) . .
C12 C23 C24 C25 -178.8(11) . .
N22 C23 C24 C25 0.0 . .
C23 C24 C25 N21 0.0 . .
C26 N21 C25 C24 -179.4(11) . .
N22 N21 C25 C24 0.0 . .
N22 N21 C26 C54 -71.7(12) . .
C25 N21 C26 C54 107.6(10) . .
C36 N31 C32 C43 174.5(12) . .
Ag1 N31 C32 C43 -0.8(11) 9_566 .
C36 N31 C32 C33 0.0 . .
Ag1 N31 C32 C33 -175.3(6) 9_566 .
C43 C32 C33 C34 -174.6(12) . .
N31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 N31 0.0 . .
C32 N31 C36 C35 0.0 . .
Ag1 N31 C36 C35 174.6(7) 9_566 .
C46 N41 N42 C43 176.0(15) . .
C45 N41 N42 C43 0.0 . .
C46 N41 N42 Ag1 9.3(16) . 9_566
C45 N41 N42 Ag1 -166.7(10) . 9_566
C33 C32 C43 C44 -1.2(15) . .
N31 C32 C43 C44 -175.8(8) . .
C33 C32 C43 N42 -175.0(7) . .
N31 C32 C43 N42 10.5(14) . .
N41 N42 C43 C32 175.3(12) . .
Ag1 N42 C43 C32 -15.0(11) 9_566 .
N41 N42 C43 C44 0.0 . .
Ag1 N42 C43 C44 169.7(7) 9_566 .
C32 C43 C44 C45 -174.2(15) . .
N42 C43 C44 C45 0.0 . .
C46 N41 C45 C44 -175.7(15) . .
N42 N41 C45 C44 0.0 . .
C43 C44 C45 N41 0.0 . .
N42 N41 C46 C64 -60(2) . .
C45 N41 C46 C64 115.6(14) . .
C56 C51 C52 C53 0.0 . .
C71 C51 C52 C53 175.2(7) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C52 C53 C54 C26 177.6(7) . .
N21 C26 C54 C55 92.9(10) . .
N21 C26 C54 C53 -84.6(9) . .
C53 C54 C55 C56 0.0 . .
C26 C54 C55 C56 -177.5(7) . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C71 C51 C56 C55 -175.3(7) . .
C66 C61 C62 C63 0.0 . .
C71 C61 C62 C63 173.3(8) . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C65 0.0 . .
C62 C63 C64 C46 -172.9(10) . .
N41 C46 C64 C63 -24.7(19) . .
N41 C46 C64 C65 162.3(11) . .
C63 C64 C65 C66 0.0 . .
C46 C64 C65 C66 173.2(10) . .
C64 C65 C66 C61 0.0 . .
C62 C61 C66 C65 0.0 . .
C71 C61 C66 C65 -173.9(7) . .
C62 C61 C71 O72 -146.1(13) . .
C66 C61 C71 O72 27.5(17) . .
C62 C61 C71 C51 26.0(14) . .
C66 C61 C71 C51 -160.4(7) . .
C52 C51 C71 O72 -139.5(12) . .
C56 C51 C71 O72 35.8(16) . .
C52 C51 C71 C61 48.2(13) . .
C56 C51 C71 C61 -136.6(8) . .
O13 Cl11 O12 O13 -164.8(12) . 9_576
O13 Cl11 O12 O13 120.000(6) 11_456 9_576
O13 Cl11 O12 O13 -44.8(12) 3_675 9_576
O13 Cl11 O12 O13 75.2(12) 5_465 9_576
O13 Cl11 O12 O13 -120.000(5) 7_666 9_576
O12 Cl11 O12 O13 -22(100) 7_666 9_576
O13 Cl11 O12 O13 -44.8(12) . 7_666
O13 Cl11 O12 O13 -120.000(10) 11_456 7_666
O13 Cl11 O12 O13 75.2(12) 3_675 7_666
O13 Cl11 O12 O13 120.000(10) 9_576 7_666
O13 Cl11 O12 O13 -164.8(12) 5_465 7_666
O12 Cl11 O12 O13 98(100) 7_666 7_666
O13 Cl11 O12 O13 75.2(12) . 11_456
O13 Cl11 O12 O13 -164.8(12) 3_675 11_456
O13 Cl11 O12 O13 -120.000(1) 9_576 11_456
O13 Cl11 O12 O13 -44.8(12) 5_465 11_456
O13 Cl11 O12 O13 120.000(2) 7_666 11_456
O12 Cl11 O12 O13 -142(100) 7_666 11_456
O13 Cl11 O13 O13 128.4(17) 11_456 7_666
O13 Cl11 O13 O13 -57(2) 3_675 7_666
O13 Cl11 O13 O13 -30.6(11) 9_576 7_666
O13 Cl11 O13 O13 172.0(8) 5_465 7_666
O12 Cl11 O13 O13 57.4(13) . 7_666
O12 Cl11 O13 O13 -122.6(13) 7_666 7_666
O13 Cl11 O13 O12 -108.9(8) 11_456 7_666
O13 Cl11 O13 O12 65.4(8) 3_675 7_666
O13 Cl11 O13 O12 92.00(19) 9_576 7_666
O13 Cl11 O13 O12 -65.4(8) 5_465 7_666
O13 Cl11 O13 O12 122.6(13) 7_666 7_666
O12 Cl11 O13 O12 180.000(13) . 7_666
O43 Cl41 O42 O43 -91(2) . 10_466
O43 Cl41 O42 O43 120.000(2) 8_676 10_466
O43 Cl41 O42 O43 149(2) 3_675 10_466
O43 Cl41 O42 O43 29(2) 5_465 10_466
O43 Cl41 O42 O43 -120.000(2) 12_556 10_466
O42 Cl41 O42 O43 78(100) 8_676 10_466
O43 Cl41 O42 O43 29(2) . 12_556
O43 Cl41 O42 O43 -120.000(14) 8_676 12_556
O43 Cl41 O42 O43 -91(2) 3_675 12_556
O43 Cl41 O42 O43 149(2) 5_465 12_556
O43 Cl41 O42 O43 120.000(13) 10_466 12_556
O42 Cl41 O42 O43 -162(100) 8_676 12_556
O43 Cl41 O42 O43 149(2) . 8_676
O43 Cl41 O42 O43 29(2) 3_675 8_676
O43 Cl41 O42 O43 -91(2) 5_465 8_676
O43 Cl41 O42 O43 -120.000(7) 10_466 8_676
O43 Cl41 O42 O43 120.000(5) 12_556 8_676
O42 Cl41 O42 O43 -42(100) 8_676 8_676
O43 Cl41 O43 O43 49.8(18) 8_676 12_556
O43 Cl41 O43 O43 90(3) 3_675 12_556
O43 Cl41 O43 O43 -157.8(19) 5_465 12_556
O43 Cl41 O43 O43 -103(2) 10_466 12_556
O42 Cl41 O43 O43 -34(2) . 12_556
O42 Cl41 O43 O43 146(2) 8_676 12_556
O43 Cl41 O43 O42 -96.1(5) 8_676 8_676
O43 Cl41 O43 O42 -56.3(11) 3_675 8_676
O43 Cl41 O43 O42 56.3(11) 5_465 8_676
O43 Cl41 O43 O42 110.8(9) 10_466 8_676
O43 Cl41 O43 O42 -146(2) 12_556 8_676
O42 Cl41 O43 O42 180.000(13) . 8_676
