#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202181.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_7202181
loop_
_publ_author_name
'Zheng, Ling-Ling'
'Leng, Ji-Dong'
'Zheng, Shao-Liang'
'Zhaxi, Yong-Cuo'
'Zhang, Wei-Xiong'
'Tong, Ming-Liang'
_publ_section_title
;
 Engineering delocalizing π electronic [CuII3(μ3-OH)(μ-pz)3]2+
 species into organometallic frameworks by Ag-π coordination
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1467
_journal_paper_doi               10.1039/b806202a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H28 Ag Cl3 Cu3 N12 O16'
_chemical_formula_weight         1073.36
_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                 121.659(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.864(3)
_cell_length_b                   17.8115(18)
_cell_length_c                   16.4104(16)
_cell_measurement_temperature    123(2)
_cell_volume                     6683.7(12)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15864
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.7620
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0385
_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)+(0.0386P)²+16.1390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                5787
_reflns_number_total             6878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806202a.txt
_cod_data_source_block           complex_3
_cod_original_cell_volume        6683.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202181
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 0.143626(15) 0.42404(2) 0.32652(2) 0.03081(10) Uani 1 1 d . . .
Cu1 Cu 0.117108(18) 0.22119(2) 0.53777(3) 0.01317(11) Uani 1 1 d . . .
Cu2 Cu 0.199360(18) 0.36862(2) 0.66745(3) 0.01258(11) Uani 1 1 d . . .
Cu3 Cu 0.121831(19) 0.27616(2) 0.73773(3) 0.01345(11) Uani 1 1 d . . .
O1 O 0.12710(10) 0.30604(13) 0.62485(17) 0.0119(5) Uani 1 1 d . . .
H1O H 0.0983 0.3352 0.5918 0.014 Uiso 1 1 d R . .
N1 N 0.16393(12) 0.27666(16) 0.4989(2) 0.0131(6) Uani 1 1 d . . .
N2 N 0.20324(12) 0.32839(16) 0.5602(2) 0.0128(6) Uani 1 1 d . . .
N3 N 0.19425(13) 0.40643(17) 0.7753(2) 0.0150(7) Uani 1 1 d . . .
N4 N 0.16131(13) 0.36873(17) 0.8031(2) 0.0145(7) Uani 1 1 d . . .
N5 N 0.07867(13) 0.18636(17) 0.6681(2) 0.0148(7) Uani 1 1 d . . .
N6 N 0.07257(12) 0.16816(17) 0.5830(2) 0.0152(7) Uani 1 1 d . . .
N7 N 0.11344(13) 0.12926(17) 0.4624(2) 0.0166(7) Uani 1 1 d . . .
C10 C 0.14010(17) 0.0639(2) 0.4938(3) 0.0233(9) Uani 1 1 d . . .
H10 H 0.1671 0.0518 0.5590 0.028 Uiso 1 1 calc R . .
N9 N 0.28089(13) 0.41118(17) 0.7260(2) 0.0164(7) Uani 1 1 d . . .
N10 N 0.28971(13) 0.48457(17) 0.7206(2) 0.0170(7) Uani 1 1 d . . .
H10N H 0.2621 0.5163 0.6823 0.020 Uiso 1 1 calc R . .
N11 N 0.12768(13) 0.23795(17) 0.8567(2) 0.0172(7) Uani 1 1 d . . .
N12 N 0.09153(14) 0.25326(19) 0.8890(2) 0.0232(8) Uani 1 1 d . . .
H12N H 0.0587 0.2787 0.8566 0.028 Uiso 1 1 calc R . .
C1 C 0.16854(16) 0.2726(2) 0.4217(3) 0.0183(8) Uani 1 1 d . . .
H1 H 0.1461 0.2407 0.3682 0.022 Uiso 1 1 calc R . .
C2 C 0.21159(16) 0.3228(2) 0.4319(3) 0.0184(8) Uani 1 1 d . . .
H2 H 0.2239 0.3323 0.3882 0.022 Uiso 1 1 calc R . .
C3 C 0.23198(16) 0.3555(2) 0.5204(3) 0.0159(8) Uani 1 1 d . . .
H3 H 0.2622 0.3920 0.5488 0.019 Uiso 1 1 calc R . .
C4 C 0.22207(16) 0.4623(2) 0.8380(3) 0.0183(8) Uani 1 1 d . . .
H4 H 0.2479 0.4972 0.8351 0.022 Uiso 1 1 calc R . .
C5 C 0.20749(16) 0.4615(2) 0.9076(3) 0.0198(8) Uani 1 1 d . . .
H5 H 0.2208 0.4945 0.9606 0.024 Uiso 1 1 calc R . .
C6 C 0.16892(17) 0.4013(2) 0.8823(3) 0.0211(9) Uani 1 1 d . . .
H6 H 0.1508 0.3857 0.9161 0.025 Uiso 1 1 calc R . .
C7 C 0.04357(16) 0.1412(2) 0.6810(3) 0.0186(8) Uani 1 1 d . . .
H7 H 0.0397 0.1420 0.7353 0.022 Uiso 1 1 calc R . .
C8 C 0.01394(16) 0.0935(2) 0.6041(3) 0.0217(9) Uani 1 1 d . . .
H8 H -0.0137 0.0560 0.5947 0.026 Uiso 1 1 calc R . .
C9 C 0.03324(16) 0.1123(2) 0.5441(3) 0.0196(8) Uani 1 1 d . . .
H9 H 0.0207 0.0893 0.4841 0.024 Uiso 1 1 calc R . .
N8 N 0.07890(15) 0.1221(2) 0.3669(2) 0.0259(8) Uani 1 1 d . . .
H8N H 0.0561 0.1578 0.3284 0.031 Uiso 1 1 calc R . .
C12 C 0.08350(19) 0.0539(3) 0.3379(3) 0.0306(10) Uani 1 1 d . . .
H12 H 0.0631 0.0361 0.2738 0.037 Uiso 1 1 calc R . .
C11 C 0.12238(19) 0.0149(2) 0.4161(3) 0.0283(10) Uani 1 1 d . . .
H11 H 0.1352 -0.0352 0.4182 0.034 Uiso 1 1 calc R . .
C13 C 0.34576(17) 0.5036(2) 0.7807(3) 0.0235(9) Uani 1 1 d . . .
H13 H 0.3622 0.5523 0.7894 0.028 Uiso 1 1 calc R . .
C14 C 0.37449(17) 0.4397(3) 0.8268(3) 0.0272(10) Uani 1 1 d . . .
H14 H 0.4148 0.4348 0.8742 0.033 Uiso 1 1 calc R . .
C15 C 0.33262(16) 0.3828(2) 0.7903(3) 0.0182(8) Uani 1 1 d . . .
H15 H 0.3400 0.3315 0.8086 0.022 Uiso 1 1 calc R . .
C16 C 0.17194(17) 0.1991(2) 0.9262(3) 0.0201(8) Uani 1 1 d . . .
H16 H 0.2046 0.1810 0.9244 0.024 Uiso 1 1 calc R . .
C17 C 0.1634(2) 0.1891(2) 1.0022(3) 0.0290(10) Uani 1 1 d . . .
H17 H 0.1881 0.1628 1.0601 0.035 Uiso 1 1 calc R . .
C18 C 0.1122(2) 0.2248(2) 0.9761(3) 0.0285(10) Uani 1 1 d . . .
H18 H 0.0945 0.2286 1.0132 0.034 Uiso 1 1 calc R . .
O1W O 0.08109(12) 0.43045(16) 0.3906(2) 0.0217(6) Uani 1 1 d D . .
H1WA H 0.0572(15) 0.4646(16) 0.369(3) 0.036(14) Uiso 1 1 d D . .
H1WB H 0.0649(19) 0.3884(13) 0.385(4) 0.059(18) Uiso 1 1 d D . .
O2W O 0.10858(13) 0.43685(17) 0.1606(2) 0.0254(7) Uani 1 1 d D . .
H2WA H 0.0761(12) 0.457(2) 0.137(3) 0.034(14) Uiso 1 1 d D . .
H2WB H 0.105(2) 0.3933(16) 0.138(4) 0.07(2) Uiso 1 1 d D . .
O3W O 0.16207(11) 0.47787(16) 0.5818(2) 0.0195(6) Uani 1 1 d D . .
H3WA H 0.1469(18) 0.507(2) 0.603(3) 0.049(16) Uiso 1 1 d D . .
H3WB H 0.1375(16) 0.466(3) 0.5253(17) 0.041(15) Uiso 1 1 d D . .
Cl1 Cl -0.02611(4) 0.27137(6) 0.34838(7) 0.0216(2) Uani 1 1 d . . .
O2 O 0.03619(11) 0.28330(16) 0.4038(2) 0.0276(7) Uani 1 1 d . . .
O3 O -0.05030(14) 0.28001(19) 0.4069(2) 0.0398(8) Uani 1 1 d . . .
O4 O -0.05108(13) 0.32579(19) 0.2732(2) 0.0377(8) Uani 1 1 d . . .
O5 O -0.03633(15) 0.19719(19) 0.3098(3) 0.0449(9) Uani 1 1 d . . .
Cl2 Cl 0.25673(4) 0.17912(5) 0.78176(6) 0.01599(19) Uani 1 1 d . . .
O6 O 0.21819(12) 0.14584(16) 0.6886(2) 0.0251(7) Uani 1 1 d . . .
O7 O 0.23103(11) 0.24806(15) 0.7882(2) 0.0224(6) Uani 1 1 d . . .
O8 O 0.26354(13) 0.12859(16) 0.8550(2) 0.0283(7) Uani 1 1 d . . .
O9 O 0.31229(12) 0.19469(16) 0.7932(2) 0.0289(7) Uani 1 1 d . . .
Cl3 Cl 0.00503(4) 0.40731(5) 0.61944(7) 0.0218(2) Uani 1 1 d . . .
O10 O 0.02308(12) 0.33903(16) 0.6768(2) 0.0259(7) Uani 1 1 d . . .
O11 O 0.03169(13) 0.40967(17) 0.5631(2) 0.0313(7) Uani 1 1 d . . .
O12 O 0.02397(13) 0.47212(17) 0.6812(2) 0.0351(8) Uani 1 1 d . . .
O13 O -0.05725(12) 0.40776(17) 0.5587(2) 0.0304(7) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O2W Ag1 O1W 123.20(10) . . ?
O2W Ag1 C2 124.54(12) . . ?
O1W Ag1 C2 98.96(11) . . ?
O2W Ag1 C5 105.96(11) . 6_565 ?
O1W Ag1 C5 99.61(11) . 6_565 ?
C2 Ag1 C5 99.70(13) . 6_565 ?
N1 Cu1 N6 177.08(13) . . ?
N1 Cu1 O1 89.04(11) . . ?
N6 Cu1 O1 88.45(11) . . ?
N1 Cu1 N7 92.47(12) . . ?
N6 Cu1 N7 89.87(13) . . ?
O1 Cu1 N7 173.82(11) . . ?
N1 Cu1 O2 84.06(11) . . ?
N6 Cu1 O2 97.48(11) . . ?
O1 Cu1 O2 91.35(10) . . ?
N7 Cu1 O2 94.77(12) . . ?
N1 Cu1 O6 92.20(10) . . ?
N6 Cu1 O6 86.38(10) . . ?
O1 Cu1 O6 91.47(9) . . ?
N7 Cu1 O6 82.48(10) . . ?
O2 Cu1 O6 175.28(9) . . ?
N2 Cu2 N3 178.31(13) . . ?
N2 Cu2 O1 88.95(11) . . ?
N3 Cu2 O1 89.54(11) . . ?
N2 Cu2 N9 90.53(12) . . ?
N3 Cu2 N9 90.78(13) . . ?
O1 Cu2 N9 167.63(11) . . ?
N2 Cu2 O3W 88.40(11) . . ?
N3 Cu2 O3W 92.67(12) . . ?
O1 Cu2 O3W 102.96(10) . . ?
N9 Cu2 O3W 89.37(11) . . ?
N2 Cu2 O7 102.77(10) . . ?
N3 Cu2 O7 76.04(11) . . ?
O1 Cu2 O7 72.21(9) . . ?
N9 Cu2 O7 95.88(11) . . ?
O3W Cu2 O7 167.56(9) . . ?
N4 Cu3 N5 177.09(13) . . ?
N4 Cu3 N11 90.52(13) . . ?
N5 Cu3 N11 90.63(13) . . ?
N4 Cu3 O1 90.14(11) . . ?
N5 Cu3 O1 89.12(11) . . ?
N11 Cu3 O1 171.39(11) . . ?
N4 Cu3 O10 89.87(11) . . ?
N5 Cu3 O10 87.39(11) . . ?
N11 Cu3 O10 93.71(11) . . ?
O1 Cu3 O10 94.87(9) . . ?
N4 Cu3 O7 78.12(11) . . ?
N5 Cu3 O7 104.38(11) . . ?
N11 Cu3 O7 97.14(11) . . ?
O1 Cu3 O7 74.61(9) . . ?
O10 Cu3 O7 163.83(9) . . ?
Cu1 O1 Cu3 114.34(12) . . ?
Cu1 O1 Cu2 114.14(11) . . ?
Cu3 O1 Cu2 110.39(11) . . ?
Cu1 O1 H1O 105.7 . . ?
Cu3 O1 H1O 105.7 . . ?
Cu2 O1 H1O 105.7 . . ?
C1 N1 N2 108.3(3) . . ?
C1 N1 Cu1 132.7(3) . . ?
N2 N1 Cu1 118.9(2) . . ?
C3 N2 N1 107.7(3) . . ?
C3 N2 Cu2 128.8(3) . . ?
N1 N2 Cu2 121.7(2) . . ?
C4 N3 N4 107.9(3) . . ?
C4 N3 Cu2 132.1(3) . . ?
N4 N3 Cu2 119.8(2) . . ?
C6 N4 N3 108.4(3) . . ?
C6 N4 Cu3 131.5(3) . . ?
N3 N4 Cu3 119.5(2) . . ?
C7 N5 N6 107.7(3) . . ?
C7 N5 Cu3 130.6(3) . . ?
N6 N5 Cu3 120.8(2) . . ?
C9 N6 N5 107.8(3) . . ?
C9 N6 Cu1 131.6(3) . . ?
N5 N6 Cu1 120.6(2) . . ?
C10 N7 N8 105.8(3) . . ?
C10 N7 Cu1 129.2(3) . . ?
N8 N7 Cu1 124.9(2) . . ?
N7 C10 C11 109.7(4) . . ?
N7 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C15 N9 N10 106.0(3) . . ?
C15 N9 Cu2 131.1(3) . . ?
N10 N9 Cu2 121.3(2) . . ?
N9 N10 C13 111.6(3) . . ?
N9 N10 H10N 124.2 . . ?
C13 N10 H10N 124.2 . . ?
C16 N11 N12 105.6(3) . . ?
C16 N11 Cu3 126.4(3) . . ?
N12 N11 Cu3 127.6(2) . . ?
C18 N12 N11 111.3(3) . . ?
C18 N12 H12N 124.4 . . ?
N11 N12 H12N 124.4 . . ?
N1 C1 C2 109.5(3) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
C3 C2 C1 104.0(3) . . ?
C3 C2 Ag1 99.6(2) . . ?
C1 C2 Ag1 96.9(2) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
Ag1 C2 H2 76.6 . . ?
N2 C3 C2 110.5(3) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
N3 C4 C5 109.8(3) . . ?
N3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C4 C5 C6 104.4(3) . . ?
C4 C5 Ag1 88.0(2) . 6_566 ?
C6 C5 Ag1 105.6(3) . 6_566 ?
C4 C5 H5 127.8 . . ?
C6 C5 H5 127.8 . . ?
Ag1 C5 H5 79.0 6_566 . ?
N4 C6 C5 109.5(4) . . ?
N4 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N5 C7 C8 110.0(4) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 109.8(4) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
C12 N8 N7 111.5(3) . . ?
C12 N8 H8N 124.3 . . ?
N7 N8 H8N 124.3 . . ?
N8 C12 C11 107.5(4) . . ?
N8 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C11 C10 105.5(4) . . ?
C12 C11 H11 127.2 . . ?
C10 C11 H11 127.2 . . ?
N10 C13 C14 106.7(4) . . ?
N10 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
C13 C14 C15 105.9(3) . . ?
C13 C14 H14 127.0 . . ?
C15 C14 H14 127.0 . . ?
N9 C15 C14 109.7(4) . . ?
N9 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
N11 C16 C17 110.0(4) . . ?
N11 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
C18 C17 C16 105.8(4) . . ?
C18 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
N12 C18 C17 107.3(4) . . ?
N12 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
Ag1 O1W H1WA 115(3) . . ?
Ag1 O1W H1WB 110(4) . . ?
H1WA O1W H1WB 112(3) . . ?
Ag1 O2W H2WA 105(3) . . ?
Ag1 O2W H2WB 107(4) . . ?
H2WA O2W H2WB 111(3) . . ?
Cu2 O3W H3WA 114(4) . . ?
Cu2 O3W H3WB 107(3) . . ?
H3WA O3W H3WB 111(3) . . ?
O3 Cl1 O5 110.5(2) . . ?
O3 Cl1 O4 109.60(19) . . ?
O5 Cl1 O4 110.6(2) . . ?
O3 Cl1 O2 110.4(2) . . ?
O5 Cl1 O2 107.80(19) . . ?
O4 Cl1 O2 107.96(18) . . ?
Cl1 O2 Cu1 134.71(17) . . ?
O9 Cl2 O8 110.26(18) . . ?
O9 Cl2 O7 109.42(17) . . ?
O8 Cl2 O7 109.19(18) . . ?
O9 Cl2 O6 109.66(17) . . ?
O8 Cl2 O6 109.50(17) . . ?
O7 Cl2 O6 108.77(17) . . ?
Cl2 O6 Cu1 123.17(16) . . ?
Cl2 O7 Cu3 129.38(16) . . ?
Cl2 O7 Cu2 126.50(16) . . ?
Cu3 O7 Cu2 75.67(7) . . ?
O13 Cl3 O11 110.37(19) . . ?
O13 Cl3 O12 109.73(18) . . ?
O11 Cl3 O12 108.56(19) . . ?
O13 Cl3 O10 109.03(17) . . ?
O11 Cl3 O10 109.35(17) . . ?
O12 Cl3 O10 109.80(19) . . ?
Cl3 O10 Cu3 123.00(15) . . ?
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 O2W 2.380(3) . ?
Ag1 O1W 2.407(3) . ?
Ag1 C2 2.502(4) . ?
Ag1 C5 2.544(4) 6_565 ?
Cu1 N1 1.951(3) . ?
Cu1 N6 1.951(3) . ?
Cu1 O1 1.999(2) . ?
Cu1 N7 2.023(3) . ?
Cu1 O2 2.401(3) . ?
Cu1 O6 2.872(3) . ?
Cu2 N2 1.952(3) . ?
Cu2 N3 1.965(3) . ?
Cu2 O1 2.019(2) . ?
Cu2 N9 2.021(3) . ?
Cu2 O3W 2.299(3) . ?
Cu2 O7 2.737(3) . ?
Cu3 N4 1.950(3) . ?
Cu3 N5 1.954(3) . ?
Cu3 N11 1.994(3) . ?
Cu3 O1 2.003(2) . ?
Cu3 O10 2.551(3) . ?
Cu3 O7 2.644(3) . ?
O1 H1O 0.8500 . ?
N1 C1 1.339(5) . ?
N1 N2 1.364(4) . ?
N2 C3 1.337(5) . ?
N3 C4 1.342(5) . ?
N3 N4 1.366(4) . ?
N4 C6 1.336(5) . ?
N5 C7 1.338(5) . ?
N5 N6 1.356(4) . ?
N6 C9 1.343(5) . ?
N7 C10 1.321(5) . ?
N7 N8 1.344(4) . ?
C10 C11 1.407(6) . ?
C10 H10 0.9500 . ?
N9 C15 1.326(5) . ?
N9 N10 1.340(4) . ?
N10 C13 1.340(5) . ?
N10 H10N 0.8800 . ?
N11 C16 1.330(5) . ?
N11 N12 1.356(4) . ?
N12 C18 1.333(5) . ?
N12 H12N 0.8800 . ?
C1 C2 1.400(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 Ag1 2.544(4) 6_566 ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N8 C12 1.333(5) . ?
N8 H8N 0.8800 . ?
C12 C11 1.346(6) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.361(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1W H1WA 0.818(18) . ?
O1W H1WB 0.846(19) . ?
O2W H2WA 0.831(18) . ?
O2W H2WB 0.843(19) . ?
O3W H3WA 0.842(19) . ?
O3W H3WB 0.837(18) . ?
Cl1 O3 1.423(3) . ?
Cl1 O5 1.428(3) . ?
Cl1 O4 1.429(3) . ?
Cl1 O2 1.441(3) . ?
Cl2 O9 1.430(3) . ?
Cl2 O8 1.435(3) . ?
Cl2 O7 1.440(3) . ?
Cl2 O6 1.449(3) . ?
Cl3 O13 1.429(3) . ?
Cl3 O11 1.437(3) . ?
Cl3 O12 1.442(3) . ?
Cl3 O10 1.457(3) . ?
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
O1 H1O O11 0.85 2.07 2.877(4) 157.5 .
N8 H8N O5 0.88 2.16 2.834(5) 133.3 2
N8 H8N O5 0.88 2.44 3.034(5) 125.2 .
N10 H10N O8 0.88 2.10 2.882(4) 147.6 4_556
N10 H10N O3W 0.88 2.40 2.960(4) 121.8 .
N12 H12N O10 0.88 2.24 3.080(4) 159.9 2_556
O1W H1WA O12 0.818(18) 2.19(2) 2.979(4) 161(4) 5_566
O1W H1WA O13 0.818(18) 2.56(3) 3.157(4) 131(4) 5_566
O1W H1WB O2 0.846(19) 2.11(2) 2.941(4) 167(5) .
O2W H2WA O12 0.831(18) 2.26(3) 2.953(4) 141(4) 6_565
O2W H2WA O11 0.831(18) 2.64(3) 3.291(4) 136(4) 6_565
O2W H2WB O3 0.843(19) 2.38(4) 3.108(4) 145(5) 2
O2W H2WB O9 0.843(19) 2.45(4) 2.982(4) 122(4) 7_556
O3W H3WA O2W 0.842(19) 1.99(2) 2.827(4) 172(5) 6_566
O3W H3WB O1W 0.837(18) 2.015(19) 2.851(4) 177(4) .
C10 H10 O6 0.95 2.48 3.116(5) 124.4 .
C15 H15 O9 0.95 2.52 3.400(5) 153.7 .
C16 H16 O8 0.95 2.56 3.467(5) 159.1 .
