#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208119.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_7208119
loop_
_publ_author_name
'Cheng, Lin'
'Zhang, Li-Min'
'Gou, Shao-Hua'
'Cao, Qing-Na'
'Wang, Jian-Quan'
'Fang, Lei'
_publ_section_title
;
 Two temperature-controlled chiral Ag(i) coordination polymers with dual
 chiral components: synthesis, luminescence and SHG properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4437
_journal_paper_doi               10.1039/c2ce25317h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H50.67 Ag2.67 Cl2.67 N8 O12'
_chemical_formula_weight         1169.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   24.2284(10)
_cell_length_b                   24.2284(10)
_cell_length_c                   20.6629(16)
_cell_measurement_temperature    123(2)
_cell_volume                     10504.4(10)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997);
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17838
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.7241
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0489
_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)+(0.0012P)²+148.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6243
_reflns_number_total             8172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25317h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7208119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 -0.29080(3) 0.63250(4) 0.44735(3) 0.0523(2) Uani 1 1 d .
Ag2 Ag -0.03366(4) 0.71078(4) 0.55580(4) 0.0613(2) Uani 1 1 d .
Ag3 Ag -0.3333 0.3333 0.33800(8) 0.0663(4) Uani 1 3 d S
Ag4 Ag 0.0000 1.0000 0.63378(9) 0.0755(5) Uani 1 3 d S
Cl1 Cl -0.25752(17) 0.69729(18) 0.28572(15) 0.0891(10) Uani 1 1 d D
Cl2 Cl -0.11015(17) 0.63186(16) 0.72708(17) 0.0856(9) Uani 1 1 d D
Cl3 Cl 0.3333 0.6667 0.5091(2) 0.0653(11) Uani 1 3 d SD
Cl4 Cl 0.0000 1.0000 0.2269(12) 0.380(10) Uani 1 3 d SD
C1 C -0.4073(5) 0.4448(5) 0.4434(5) 0.067(3) Uani 1 1 d .
H1A H -0.4262 0.4383 0.4850 0.080 Uiso 1 1 calc R
C2 C -0.3836(6) 0.4073(6) 0.4227(6) 0.078(3) Uani 1 1 d .
H2A H -0.3850 0.3764 0.4520 0.093 Uiso 1 1 calc R
C3 C -0.3547(5) 0.4556(5) 0.3254(6) 0.062(3) Uani 1 1 d .
H3A H -0.3370 0.4590 0.2836 0.075 Uiso 1 1 calc R
C4 C -0.3753(5) 0.4991(5) 0.3425(5) 0.060(3) Uani 1 1 d .
H4A H -0.3703 0.5320 0.3139 0.072 Uiso 1 1 calc R
C5 C -0.4040(4) 0.4914(4) 0.4046(5) 0.049(2) Uani 1 1 d .
C6 C -0.4326(4) 0.5304(5) 0.4247(5) 0.061(3) Uani 1 1 d .
H6A H -0.4737 0.5146 0.4018 0.073 Uiso 1 1 calc R
H6B H -0.4417 0.5244 0.4716 0.073 Uiso 1 1 calc R
C7 C -0.4179(4) 0.6393(5) 0.4396(5) 0.054(2) Uani 1 1 d .
H7A H -0.4347 0.6220 0.4837 0.065 Uiso 1 1 calc R
C8 C -0.4730(5) 0.6344(5) 0.3999(6) 0.061(3) Uani 1 1 d .
H8A H -0.5076 0.5894 0.3984 0.073 Uiso 1 1 calc R
H8B H -0.4584 0.6483 0.3550 0.073 Uiso 1 1 calc R
C9 C -0.4992(5) 0.6754(5) 0.4281(6) 0.072(3) Uani 1 1 d .
H9A H -0.5207 0.6567 0.4697 0.086 Uiso 1 1 calc R
H9B H -0.5314 0.6746 0.3981 0.086 Uiso 1 1 calc R
C10 C -0.4464(5) 0.7454(5) 0.4395(5) 0.062(3) Uani 1 1 d .
H10A H -0.4305 0.7670 0.3973 0.074 Uiso 1 1 calc R
H10B H -0.4643 0.7682 0.4635 0.074 Uiso 1 1 calc R
C11 C -0.3917(5) 0.7478(6) 0.4777(6) 0.065(3) Uani 1 1 d .
H11A H -0.3570 0.7927 0.4812 0.078 Uiso 1 1 calc R
H11B H -0.4066 0.7319 0.5221 0.078 Uiso 1 1 calc R
C12 C -0.3651(4) 0.7086(4) 0.4478(4) 0.047(2) Uani 1 1 d .
H12A H -0.3491 0.7262 0.4036 0.056 Uiso 1 1 calc R
C13 C -0.2552(5) 0.7742(5) 0.4901(7) 0.077(4) Uani 1 1 d .
H13A H -0.2636 0.8001 0.5214 0.092 Uiso 1 1 calc R
H13B H -0.2458 0.7959 0.4476 0.092 Uiso 1 1 calc R
C14 C -0.1977(5) 0.7696(5) 0.5126(6) 0.060(3) Uani 1 1 d .
C15 C -0.1404(5) 0.8000(5) 0.4814(6) 0.072(3) Uani 1 1 d .
H15A H -0.1340 0.8288 0.4472 0.086 Uiso 1 1 calc R
C16 C -0.0911(5) 0.7892(6) 0.4990(6) 0.072(3) Uani 1 1 d .
H16A H -0.0514 0.8116 0.4771 0.086 Uiso 1 1 calc R
C17 C -0.1538(5) 0.7188(5) 0.5770(5) 0.058(3) Uani 1 1 d .
H17A H -0.1595 0.6896 0.6105 0.070 Uiso 1 1 calc R
C18 C -0.2036(5) 0.7295(5) 0.5620(5) 0.058(3) Uani 1 1 d .
H18A H -0.2420 0.7088 0.5863 0.069 Uiso 1 1 calc R
C19 C -0.1085(5) 0.6400(6) 0.4254(6) 0.069(3) Uani 1 1 d .
H19A H -0.0696 0.6690 0.4047 0.083 Uiso 1 1 calc R
C20 C -0.1622(5) 0.6450(5) 0.4167(5) 0.058(3) Uani 1 1 d .
H20A H -0.1602 0.6767 0.3883 0.069 Uiso 1 1 calc R
C21 C -0.2215(5) 0.5584(5) 0.4811(6) 0.072(3) Uani 1 1 d .
H21A H -0.2614 0.5277 0.4988 0.086 Uiso 1 1 calc R
C22 C -0.1676(6) 0.5516(6) 0.4920(6) 0.076(3) Uani 1 1 d .
H22A H -0.1710 0.5181 0.5187 0.092 Uiso 1 1 calc R
C23 C -0.1120(5) 0.5923(6) 0.4647(6) 0.070(3) Uani 1 1 d .
C24 C -0.0525(6) 0.5866(7) 0.4789(7) 0.100(5) Uani 1 1 d .
H24A H -0.0650 0.5413 0.4846 0.120 Uiso 1 1 calc R
H24B H -0.0223 0.6040 0.4422 0.120 Uiso 1 1 calc R
C25 C 0.0439(4) 0.6372(5) 0.5434(5) 0.058(3) Uani 1 1 d .
H25A H 0.0666 0.6594 0.5028 0.069 Uiso 1 1 calc R
C26 C 0.0519(6) 0.5781(6) 0.5511(7) 0.084(4) Uani 1 1 d .
H26A H 0.0276 0.5534 0.5894 0.101 Uiso 1 1 calc R
H26B H 0.0341 0.5504 0.5126 0.101 Uiso 1 1 calc R
C27 C 0.1215(5) 0.5964(6) 0.5590(6) 0.077(4) Uani 1 1 d .
H27A H 0.1246 0.5576 0.5655 0.092 Uiso 1 1 calc R
H27B H 0.1454 0.6179 0.5192 0.092 Uiso 1 1 calc R
C28 C 0.1504(5) 0.6404(6) 0.6160(5) 0.068(3) Uani 1 1 d .
H28A H 0.1958 0.6526 0.6201 0.081 Uiso 1 1 calc R
H28B H 0.1282 0.6178 0.6561 0.081 Uiso 1 1 calc R
C29 C 0.1453(5) 0.6998(6) 0.6084(6) 0.069(3) Uani 1 1 d .
H29A H 0.1709 0.7243 0.5706 0.082 Uiso 1 1 calc R
H29B H 0.1633 0.7269 0.6473 0.082 Uiso 1 1 calc R
C30 C 0.0757(4) 0.6845(5) 0.5990(5) 0.054(3) Uani 1 1 d .
H30A H 0.0519 0.6635 0.6395 0.065 Uiso 1 1 calc R
C31 C 0.0908(6) 0.7872(6) 0.6419(6) 0.085(4) Uani 1 1 d .
H31A H 0.1379 0.8125 0.6416 0.102 Uiso 1 1 calc R
H31B H 0.0776 0.7636 0.6834 0.102 Uiso 1 1 calc R
C32 C 0.0650(5) 0.8320(5) 0.6391(6) 0.061(3) Uani 1 1 d .
C33 C 0.0709(5) 0.8661(6) 0.5840(6) 0.073(3) Uani 1 1 d .
H33A H 0.0888 0.8585 0.5465 0.088 Uiso 1 1 calc R
C34 C 0.0520(6) 0.9109(6) 0.5807(7) 0.075(3) Uani 1 1 d .
H34A H 0.0578 0.9345 0.5420 0.090 Uiso 1 1 calc R
C35 C 0.0146(5) 0.8836(5) 0.6863(6) 0.065(3) Uani 1 1 d .
H35A H -0.0081 0.8871 0.7221 0.078 Uiso 1 1 calc R
C36 C 0.0358(5) 0.8408(5) 0.6898(6) 0.066(3) Uani 1 1 d .
H36A H 0.0298 0.8172 0.7285 0.080 Uiso 1 1 calc R
N1 N -0.3588(4) 0.4107(4) 0.3645(5) 0.057(2) Uani 1 1 d .
N2 N -0.3917(3) 0.5998(4) 0.4114(4) 0.0455(19) Uani 1 1 d .
H2B H -0.3897 0.6053 0.3667 0.055 Uiso 1 1 calc R
N3 N -0.3106(4) 0.7121(4) 0.4847(4) 0.051(2) Uani 1 1 d .
H3B H -0.3255 0.7004 0.5268 0.061 Uiso 1 1 calc R
N4 N -0.0980(4) 0.7485(4) 0.5455(4) 0.059(2) Uani 1 1 d .
N5 N -0.2182(4) 0.6057(4) 0.4477(4) 0.061(2) Uani 1 1 d .
N6 N -0.0232(4) 0.6210(4) 0.5358(5) 0.059(2) Uani 1 1 d .
H6C H -0.0449 0.5931 0.5695 0.071 Uiso 1 1 calc R
N7 N 0.0698(4) 0.7408(4) 0.5885(4) 0.0466(19) Uani 1 1 d .
H7B H 0.0960 0.7622 0.5535 0.056 Uiso 1 1 calc R
N8 N 0.0245(4) 0.9211(4) 0.6342(5) 0.062(2) Uani 1 1 d .
O1 O -0.2296(7) 0.6583(7) 0.2682(8) 0.215(8) Uani 1 1 d D
O2 O -0.2384(5) 0.7424(5) 0.2366(4) 0.173(7) Uani 1 1 d D
O3 O -0.2330(4) 0.7220(4) 0.3463(3) 0.095(3) Uani 1 1 d D
O4 O -0.3238(3) 0.6533(3) 0.2864(3) 0.071(2) Uani 1 1 d D
O5 O -0.1206(6) 0.5857(7) 0.7737(6) 0.203(8) Uani 1 1 d D
O6 O -0.0748(10) 0.6284(13) 0.6766(6) 0.40(2) Uani 1 1 d D
O7 O -0.1691(4) 0.6259(5) 0.7026(5) 0.142(4) Uani 1 1 d D
O8 O -0.0757(10) 0.6918(6) 0.7601(11) 0.36(2) Uani 1 1 d D
O9 O 0.3957(6) 0.7129(9) 0.5283(8) 0.265(10) Uani 1 1 d D
O10 O 0.3333 0.6667 0.4397(4) 0.120(6) Uani 1 3 d SD
O11 O 0.0000 1.0000 0.2974(12) 0.380(10) Uani 1 3 d SDU
O12 O 0.0355(15) 0.9673(15) 0.2116(11) 0.380(10) Uani 1 1 d DU
O1W O 0.0000 1.0000 0.4436(4) 0.035(2) Uani 1 3 d S
H1WA H 0.0000 1.0000 0.4848 0.042 Uiso 1 3 d SR
H1WB H 0.0346 1.0315 0.4302 0.042 Uiso 0.33 1 d PR
O2W O -0.1365(14) 0.4618(13) 0.6308(15) 0.41(2) Uani 1 1 d .
H2WA H -0.1740 0.4351 0.6182 0.496 Uiso 1 1 d R
H2WB H -0.1012 0.4775 0.6108 0.496 Uiso 1 1 d 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'
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'
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
N5 Ag1 N2 142.0(3) . .
N5 Ag1 N3 141.4(3) . .
N2 Ag1 N3 76.6(3) . .
N4 Ag2 N7 141.3(3) . .
N4 Ag2 N6 143.4(3) . .
N7 Ag2 N6 75.1(3) . .
N1 Ag3 N1 114.60(18) 3_455 2_565
N1 Ag3 N1 114.60(18) 3_455 .
N1 Ag3 N1 114.60(18) 2_565 .
N8 Ag4 N8 119.999(5) 3_465 2_675
N8 Ag4 N8 119.999(8) 3_465 .
N8 Ag4 N8 119.999(8) 2_675 .
O3 Cl1 O2 114.7(6) . .
O3 Cl1 O4 113.3(5) . .
O2 Cl1 O4 114.0(6) . .
O3 Cl1 O1 105.5(7) . .
O2 Cl1 O1 104.3(8) . .
O4 Cl1 O1 103.6(7) . .
O6 Cl2 O5 110.0(10) . .
O6 Cl2 O8 110.9(11) . .
O5 Cl2 O8 105.2(9) . .
O6 Cl2 O7 109.9(9) . .
O5 Cl2 O7 112.6(7) . .
O8 Cl2 O7 108.1(8) . .
O9 Cl3 O9 112.5(7) 2_665 .
O9 Cl3 O9 112.5(7) 2_665 3_565
O9 Cl3 O9 112.5(7) . 3_565
O9 Cl3 O10 106.2(8) 2_665 .
O9 Cl3 O10 106.2(8) . .
O9 Cl3 O10 106.2(8) 3_565 .
O11 Cl4 O12 102.5(13) . 3_465
O11 Cl4 O12 102.5(13) . 2_675
O12 Cl4 O12 115.5(9) 3_465 2_675
O11 Cl4 O12 102.5(13) . .
O12 Cl4 O12 115.5(9) 3_465 .
O12 Cl4 O12 115.5(9) 2_675 .
C5 C1 C2 120.1(10) . .
C5 C1 H1A 120.0 . .
C2 C1 H1A 120.0 . .
N1 C2 C1 124.7(11) . .
N1 C2 H2A 117.7 . .
C1 C2 H2A 117.7 . .
N1 C3 C4 123.5(10) . .
N1 C3 H3A 118.3 . .
C4 C3 H3A 118.3 . .
C5 C4 C3 117.1(10) . .
C5 C4 H4A 121.5 . .
C3 C4 H4A 121.5 . .
C1 C5 C4 117.7(9) . .
C1 C5 C6 120.9(10) . .
C4 C5 C6 121.2(9) . .
N2 C6 C5 114.2(7) . .
N2 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
N2 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N2 C7 C8 112.0(8) . .
N2 C7 C12 110.8(7) . .
C8 C7 C12 111.3(8) . .
N2 C7 H7A 107.5 . .
C8 C7 H7A 107.5 . .
C12 C7 H7A 107.5 . .
C7 C8 C9 112.1(9) . .
C7 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C8 C9 C10 112.5(8) . .
C8 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C11 C10 C9 110.3(9) . .
C11 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C12 C11 C10 113.5(9) . .
C12 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N3 C12 C11 113.3(7) . .
N3 C12 C7 110.5(8) . .
C11 C12 C7 110.4(8) . .
N3 C12 H12A 107.5 . .
C11 C12 H12A 107.5 . .
C7 C12 H12A 107.5 . .
N3 C13 C14 111.0(9) . .
N3 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N3 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C18 116.9(9) . .
C15 C14 C13 122.5(11) . .
C18 C14 C13 120.4(11) . .
C14 C15 C16 120.8(11) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
N4 C16 C15 121.8(11) . .
N4 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
N4 C17 C18 121.8(10) . .
N4 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
C14 C18 C17 120.5(10) . .
C14 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C23 C19 C20 119.0(11) . .
C23 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
N5 C20 C19 122.1(11) . .
N5 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
N5 C21 C22 122.1(11) . .
N5 C21 H21A 119.0 . .
C22 C21 H21A 119.0 . .
C23 C22 C21 119.7(12) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C19 119.1(10) . .
C22 C23 C24 119.8(13) . .
C19 C23 C24 121.1(12) . .
N6 C24 C23 108.8(8) . .
N6 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
N6 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
N6 C25 C30 110.7(7) . .
N6 C25 C26 113.3(9) . .
C30 C25 C26 111.5(9) . .
N6 C25 H25A 107.0 . .
C30 C25 H25A 107.0 . .
C26 C25 H25A 107.0 . .
C27 C26 C25 111.9(10) . .
C27 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
C27 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C28 C27 C26 110.3(9) . .
C28 C27 H27A 109.6 . .
C26 C27 H27A 109.6 . .
C28 C27 H27B 109.6 . .
C26 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
C27 C28 C29 111.1(9) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 112.6(10) . .
C28 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C28 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N7 C30 C25 109.9(8) . .
N7 C30 C29 113.6(9) . .
C25 C30 C29 110.7(8) . .
N7 C30 H30A 107.4 . .
C25 C30 H30A 107.4 . .
C29 C30 H30A 107.4 . .
N7 C31 C32 114.5(8) . .
N7 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N7 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C36 C32 C33 117.2(11) . .
C36 C32 C31 122.0(11) . .
C33 C32 C31 120.8(11) . .
C32 C33 C34 122.8(11) . .
C32 C33 H33A 118.6 . .
C34 C33 H33A 118.6 . .
N8 C34 C33 118.9(12) . .
N8 C34 H34A 120.5 . .
C33 C34 H34A 120.5 . .
N8 C35 C36 122.9(11) . .
N8 C35 H35A 118.5 . .
C36 C35 H35A 118.5 . .
C32 C36 C35 120.5(11) . .
C32 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C3 N1 C2 116.9(10) . .
C3 N1 Ag3 125.7(8) . .
C2 N1 Ag3 117.3(8) . .
C6 N2 C7 113.1(7) . .
C6 N2 Ag1 108.9(6) . .
C7 N2 Ag1 111.8(5) . .
C6 N2 H2B 107.6 . .
C7 N2 H2B 107.6 . .
Ag1 N2 H2B 107.6 . .
C13 N3 C12 116.0(8) . .
C13 N3 Ag1 114.8(6) . .
C12 N3 Ag1 109.0(5) . .
C13 N3 H3B 105.3 . .
C12 N3 H3B 105.3 . .
Ag1 N3 H3B 105.3 . .
C16 N4 C17 118.1(9) . .
C16 N4 Ag2 122.2(8) . .
C17 N4 Ag2 117.9(7) . .
C21 N5 C20 117.7(9) . .
C21 N5 Ag1 124.3(8) . .
C20 N5 Ag1 117.7(7) . .
C24 N6 C25 114.0(9) . .
C24 N6 Ag2 116.1(7) . .
C25 N6 Ag2 110.4(6) . .
C24 N6 H6C 105.1 . .
C25 N6 H6C 105.1 . .
Ag2 N6 H6C 105.1 . .
C30 N7 C31 116.4(8) . .
C30 N7 Ag2 110.2(5) . .
C31 N7 Ag2 111.2(6) . .
C30 N7 H7B 106.1 . .
C31 N7 H7B 106.1 . .
Ag2 N7 H7B 106.1 . .
C35 N8 C34 117.4(10) . .
C35 N8 Ag4 122.4(7) . .
C34 N8 Ag4 120.2(8) . .
H1WA O1W H1WB 109.1 . .
H2WA O2W H2WB 130.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.159(8) .
Ag1 N2 2.285(7) .
Ag1 N3 2.340(8) .
Ag2 N4 2.177(8) .
Ag2 N7 2.333(7) .
Ag2 N6 2.348(8) .
Ag3 N1 2.314(9) 3_455
Ag3 N1 2.314(9) 2_565
Ag3 N1 2.314(9) .
Ag4 N8 2.268(9) 3_465
Ag4 N8 2.268(9) 2_675
Ag4 N8 2.268(9) .
Cl1 O3 1.386(6) .
Cl1 O2 1.391(7) .
Cl1 O4 1.416(6) .
Cl1 O1 1.456(7) .
Cl2 O6 1.379(8) .
Cl2 O5 1.399(7) .
Cl2 O8 1.434(8) .
Cl2 O7 1.454(7) .
Cl3 O9 1.416(8) 2_665
Cl3 O9 1.416(8) .
Cl3 O9 1.416(8) 3_565
Cl3 O10 1.434(8) .
Cl4 O11 1.457(10) .
Cl4 O12 1.465(10) 3_465
Cl4 O12 1.465(10) 2_675
Cl4 O12 1.465(10) .
C1 C5 1.351(13) .
C1 C2 1.365(15) .
C1 H1A 0.9500 .
C2 N1 1.329(14) .
C2 H2A 0.9500 .
C3 N1 1.316(14) .
C3 C4 1.419(15) .
C3 H3A 0.9500 .
C4 C5 1.426(14) .
C4 H4A 0.9500 .
C5 C6 1.483(13) .
C6 N2 1.489(12) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.505(12) .
C7 C8 1.521(12) .
C7 C12 1.529(13) .
C7 H7A 1.0000 .
C8 C9 1.535(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.548(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.521(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.519(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.489(11) .
C12 H12A 1.0000 .
C13 N3 1.435(13) .
C13 C14 1.525(13) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.366(16) .
C14 C18 1.366(15) .
C15 C16 1.393(14) .
C15 H15A 0.9500 .
C16 N4 1.324(14) .
C16 H16A 0.9500 .
C17 N4 1.341(13) .
C17 C18 1.390(13) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C23 1.379(17) .
C19 C20 1.376(13) .
C19 H19A 0.9500 .
C20 N5 1.364(13) .
C20 H20A 0.9500 .
C21 N5 1.305(13) .
C21 C22 1.415(15) .
C21 H21A 0.9500 .
C22 C23 1.333(17) .
C22 H22A 0.9500 .
C23 C24 1.544(15) .
C24 N6 1.410(13) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N6 1.478(11) .
C25 C30 1.531(13) .
C25 C26 1.548(14) .
C25 H25A 1.0000 .
C26 C27 1.522(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.506(14) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.514(16) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.546(12) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N7 1.457(12) .
C30 H30A 1.0000 .
C31 N7 1.473(12) .
C31 C32 1.499(14) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C36 1.339(15) .
C32 C33 1.373(16) .
C33 C34 1.375(16) .
C33 H33A 0.9500 .
C34 N8 1.375(14) .
C34 H34A 0.9500 .
C35 N8 1.351(14) .
C35 C36 1.371(15) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
N2 H2B 0.9300 .
N3 H3B 0.9300 .
N6 H6C 0.9300 .
N7 H7B 0.9300 .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
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
N2 H2B O4 0.93 2.19 2.986(11) 143.1 .
N3 H3B O4 0.93 2.14 3.051(11) 167.9 6_355
N6 H6C O6 0.93 2.60 3.206(13) 123.1 .
N7 H7B O8 0.93 2.68 3.42(2) 137.7 9_454
