#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307649.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_4307649
loop_
_publ_author_name
'Tzuoo-Tsair Luo'
'Liang-Yu Hsu'
'Chan-Cheng Su'
'Chuen-Her Ueng'
'Tseng-Chang Tsai'
'Kuang-Lieh Lu'
_publ_section_title
;
Deliberate Design of a 3D Homochiral CuII/l-met/AgI Coordination Network
Based on the Distinct Soft-Hard Recognition Principle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1532
_journal_page_last               1534
_journal_paper_doi               10.1021/ic062132k
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H12 Ag2 Cu2 N4 O6 S4'
_chemical_formula_sum            'C30 H80 Ag3 Cu3 N9 O31 S6'
_chemical_formula_weight         1769.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-02-18T12:01:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.87300(10)
_cell_length_b                   16.90610(10)
_cell_length_c                   22.8297(2)
_cell_measurement_reflns_used    91185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     6126.36(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.268538E-1
_diffrn_orient_matrix_UB_12      0.161677E-1
_diffrn_orient_matrix_UB_13      -0.37772E-1
_diffrn_orient_matrix_UB_21      -0.565736E-1
_diffrn_orient_matrix_UB_22      0.7575E-3
_diffrn_orient_matrix_UB_23      -0.192654E-1
_diffrn_orient_matrix_UB_31      -0.6878E-2
_diffrn_orient_matrix_UB_32      0.568927E-1
_diffrn_orient_matrix_UB_33      0.109904E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44653
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.13
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.6053
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.09
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(11)
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+3.5522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                11509
_reflns_number_total             13889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062132ksi20061110_040658.cif
_cod_data_source_block           yen173
_cod_database_code               4307649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.31211(2) 0.79303(3) 0.801752(15) 0.04250(10) Uani 1 1 d . . .
Ag2 Ag 0.60041(2) 0.80381(3) 0.811856(16) 0.04775(11) Uani 1 1 d . . .
Ag3 Ag 0.88722(2) 0.84802(3) 0.822436(17) 0.04941(11) Uani 1 1 d . . .
Cu1 Cu 0.04281(3) 0.88170(3) 0.49996(2) 0.02538(11) Uani 1 1 d . . .
Cu2 Cu 0.37574(3) 0.87844(3) 0.48875(2) 0.02927(12) Uani 1 1 d . . .
Cu3 Cu 0.71302(3) 0.87867(3) 0.49792(2) 0.02441(11) Uani 1 1 d . . .
C1 C -0.0153(2) 0.7622(3) 0.57148(18) 0.0273(9) Uani 1 1 d . . .
C2 C 0.0738(2) 0.7752(3) 0.59604(17) 0.0243(9) Uani 1 1 d . . .
H2 H 0.106 0.7266 0.5892 0.029 Uiso 1 1 calc R . .
C3 C 0.0737(2) 0.7910(3) 0.66174(18) 0.0316(10) Uani 1 1 d . . .
H3A H 0.0372 0.753 0.681 0.038 Uiso 1 1 calc R . .
H3B H 0.0515 0.8435 0.6692 0.038 Uiso 1 1 calc R . .
C4 C 0.1625(3) 0.7847(3) 0.68726(19) 0.0376(11) Uani 1 1 d . . .
H4A H 0.2018 0.8105 0.6609 0.045 Uiso 1 1 calc R . .
H4B H 0.1782 0.7293 0.6898 0.045 Uiso 1 1 calc R . .
C5 C 0.1746(4) 0.9323(3) 0.7404(3) 0.0585(15) Uani 1 1 d . . .
H5A H 0.1795 0.9633 0.7755 0.088 Uiso 1 1 calc R . .
H5B H 0.1238 0.9465 0.7201 0.088 Uiso 1 1 calc R . .
H5C H 0.2222 0.9422 0.7156 0.088 Uiso 1 1 calc R . .
C6 C 0.3231(2) 0.7556(2) 0.55869(17) 0.0240(8) Uani 1 1 d . . .
C7 C 0.4069(2) 0.7777(2) 0.58855(16) 0.0231(8) Uani 1 1 d . . .
H7 H 0.4434 0.731 0.5885 0.028 Uiso 1 1 calc R . .
C8 C 0.3908(2) 0.8018(3) 0.65241(15) 0.0253(8) Uani 1 1 d . . .
H8A H 0.3688 0.8553 0.6535 0.03 Uiso 1 1 calc R . .
H8B H 0.3488 0.767 0.6693 0.03 Uiso 1 1 calc R . .
C9 C 0.4710(2) 0.7976(3) 0.68849(16) 0.0296(9) Uani 1 1 d . . .
H9A H 0.5147 0.8275 0.6686 0.036 Uiso 1 1 calc R . .
H9B H 0.4893 0.743 0.6905 0.036 Uiso 1 1 calc R . .
C10 C 0.4560(3) 0.9409(3) 0.7506(2) 0.0447(12) Uani 1 1 d . . .
H10A H 0.4501 0.9676 0.7875 0.067 Uiso 1 1 calc R . .
H10B H 0.4087 0.9533 0.7261 0.067 Uiso 1 1 calc R . .
H10C H 0.507 0.9579 0.7318 0.067 Uiso 1 1 calc R . .
C11 C 0.6493(2) 0.7543(3) 0.56152(18) 0.0243(9) Uani 1 1 d . . .
C12 C 0.7288(2) 0.7736(2) 0.59654(16) 0.0223(8) Uani 1 1 d . . .
H12 H 0.7637 0.726 0.5997 0.027 Uiso 1 1 calc R . .
C13 C 0.7014(2) 0.7996(3) 0.65801(16) 0.0249(8) Uani 1 1 d . . .
H13A H 0.6756 0.8516 0.6556 0.03 Uiso 1 1 calc R . .
H13B H 0.6593 0.763 0.6726 0.03 Uiso 1 1 calc R . .
C14 C 0.7741(2) 0.8027(3) 0.70047(16) 0.0284(9) Uani 1 1 d . . .
H14A H 0.8198 0.8325 0.6829 0.034 Uiso 1 1 calc R . .
H14B H 0.7941 0.7493 0.7075 0.034 Uiso 1 1 calc R . .
C15 C 0.7323(3) 0.9490(3) 0.7479(2) 0.0439(12) Uani 1 1 d . . .
H15A H 0.7167 0.9801 0.7814 0.066 Uiso 1 1 calc R . .
H15B H 0.6886 0.952 0.7189 0.066 Uiso 1 1 calc R . .
H15C H 0.784 0.9689 0.7318 0.066 Uiso 1 1 calc R . .
C16 C -0.0133(2) 0.9917(3) 0.42067(18) 0.0282(9) Uani 1 1 d . . .
C17 C 0.4435(2) 0.9650(3) 0.95364(19) 0.0281(9) Uani 1 1 d . . .
C18 C 0.4010(3) 0.9012(3) 0.91728(18) 0.0296(9) Uani 1 1 d . . .
H18A H 0.4432 0.8642 0.9034 0.036 Uiso 1 1 calc R . .
H18B H 0.3747 0.9253 0.8833 0.036 Uiso 1 1 calc R . .
C19 C 0.3345(3) 0.8564(3) 0.95232(19) 0.0325(10) Uani 1 1 d . . .
H19A H 0.2907 0.8932 0.964 0.039 Uiso 1 1 calc R . .
H19B H 0.3603 0.8359 0.9877 0.039 Uiso 1 1 calc R . .
C20 C 0.3587(4) 0.6967(3) 0.9304(2) 0.0524(14) Uani 1 1 d . . .
H20A H 0.3404 0.6486 0.9119 0.079 Uiso 1 1 calc R . .
H20B H 0.3603 0.6893 0.9721 0.079 Uiso 1 1 calc R . .
H20C H 0.414 0.7102 0.9166 0.079 Uiso 1 1 calc R . .
C21 C 0.6637(2) 0.9893(3) 0.41704(19) 0.0285(9) Uani 1 1 d . . .
C22 C 0.7705(2) 0.9672(2) 0.95439(18) 0.0261(9) Uani 1 1 d . . .
H22 H 0.8011 0.9418 0.9865 0.031 Uiso 1 1 calc R . .
C23 C 0.7249(2) 0.9017(3) 0.92125(19) 0.0294(10) Uani 1 1 d . . .
H23A H 0.6954 0.9247 0.8882 0.035 Uiso 1 1 calc R . .
H23B H 0.7663 0.8648 0.906 0.035 Uiso 1 1 calc R . .
C24 C 0.6620(3) 0.8565(3) 0.95889(19) 0.0328(10) Uani 1 1 d . . .
H24A H 0.6198 0.8932 0.9731 0.039 Uiso 1 1 calc R . .
H24B H 0.6914 0.8352 0.9927 0.039 Uiso 1 1 calc R . .
C25 C 0.6904(4) 0.7019(3) 0.9240(2) 0.0548(14) Uani 1 1 d . . .
H25A H 0.6707 0.6546 0.9053 0.082 Uiso 1 1 calc R . .
H25B H 0.7042 0.6906 0.9641 0.082 Uiso 1 1 calc R . .
H25C H 0.7397 0.721 0.9041 0.082 Uiso 1 1 calc R . .
C26 C 0.1839(2) 1.0133(3) 0.90960(19) 0.0296(9) Uani 1 1 d . . .
C27 C 0.1101(3) 0.9708(3) 0.9395(2) 0.0306(9) Uani 1 1 d . . .
C28 C 0.0678(3) 0.9071(3) 0.9033(2) 0.0341(10) Uani 1 1 d . . .
H28A H 0.1105 0.8752 0.8841 0.041 Uiso 1 1 calc R . .
H28B H 0.0334 0.9315 0.8732 0.041 Uiso 1 1 calc R . .
C29 C 0.0131(3) 0.8544(3) 0.9416(2) 0.0409(12) Uani 1 1 d . . .
H29A H -0.026 0.8879 0.9628 0.049 Uiso 1 1 calc R . .
H29B H 0.0491 0.829 0.9703 0.049 Uiso 1 1 calc R . .
C30 C 0.0338(4) 0.7128(3) 0.8768(3) 0.0678(17) Uani 1 1 d . . .
H30A H 0.0081 0.6697 0.856 0.102 Uiso 1 1 calc R . .
H30B H 0.0661 0.6924 0.909 0.102 Uiso 1 1 calc R . .
H30C H 0.0702 0.7415 0.8508 0.102 Uiso 1 1 calc R . .
N1 N 0.1162(2) 0.8399(2) 0.56366(15) 0.0308(8) Uani 1 1 d . . .
H41A H 0.1646 0.8217 0.5481 0.037 Uiso 1 1 calc R . .
H41B H 0.129 0.8793 0.5886 0.037 Uiso 1 1 calc R . .
N2 N 0.4490(2) 0.8411(2) 0.55473(14) 0.0276(8) Uani 1 1 d . . .
H42A H 0.498 0.8227 0.5402 0.033 Uiso 1 1 calc R . .
H42B H 0.4608 0.882 0.5786 0.033 Uiso 1 1 calc R . .
N3 N 0.7772(2) 0.8364(2) 0.56662(15) 0.0249(7) Uani 1 1 d . . .
H43A H 0.8269 0.8167 0.5544 0.03 Uiso 1 1 calc R . .
H43B H 0.7879 0.8759 0.592 0.03 Uiso 1 1 calc R . .
N4 N 0.1140(2) 0.9751(2) 0.47934(17) 0.0276(8) Uani 1 1 d . . .
N5 N 0.78467(19) 0.9728(2) 0.48101(15) 0.0251(7) Uani 1 1 d . . .
H45A H 0.8076 0.9915 0.5143 0.03 Uiso 1 1 calc R . .
H45B H 0.8265 0.9598 0.4562 0.03 Uiso 1 1 calc R . .
N6 N 0.0520(2) 1.0327(3) 0.9617(2) 0.0356(9) Uani 1 1 d . . .
N7 N 0.2720(3) 1.0002(3) 0.5964(2) 0.0544(12) Uani 1 1 d . . .
N8 N -0.0664(2) 0.9882(3) 0.60585(19) 0.0404(10) Uani 1 1 d . . .
N9 N 0.6010(2) 0.9909(2) 0.59226(17) 0.0358(9) Uani 1 1 d . . .
O1 O -0.03922(16) 0.80642(17) 0.52979(12) 0.0287(6) Uani 1 1 d . . .
O2 O -0.05942(18) 0.7083(2) 0.59144(13) 0.0407(8) Uani 1 1 d . . .
O3 O 0.29707(15) 0.79806(18) 0.51657(12) 0.0280(6) Uani 1 1 d . . .
O4 O 0.28373(17) 0.69723(18) 0.57678(12) 0.0300(6) Uani 1 1 d . . .
O5 O 0.62838(15) 0.80133(17) 0.52035(11) 0.0258(6) Uani 1 1 d . . .
O6 O 0.10698(17) 0.80447(18) 0.42466(12) 0.0316(7) Uani 1 1 d . . .
O7 O -0.04801(19) 1.02290(19) 0.37851(14) 0.0381(7) Uani 1 1 d . . .
O8 O -0.03477(17) 0.92441(17) 0.44149(13) 0.0307(6) Uani 1 1 d . . .
O9 O 0.64244(17) 0.92052(18) 0.43515(14) 0.0322(7) Uani 1 1 d . . .
O10 O 0.86696(19) 0.9800(2) 0.87331(15) 0.0448(9) Uani 1 1 d . . .
O11 O 0.22620(19) 0.9786(2) 0.87276(15) 0.0438(8) Uani 1 1 d . . .
O12 O 0.29883(17) 0.91758(18) 0.42833(14) 0.0352(7) Uani 1 1 d . . .
O13 O 0.3573(3) 0.6538(2) 0.77822(19) 0.0519(10) Uani 1 1 d . . .
O14 O 0.6492(3) 0.6629(3) 0.77121(17) 0.0557(10) Uani 1 1 d . . .
O15 O 0.9589(2) 0.9282(2) 0.75343(17) 0.0610(10) Uani 1 1 d . . .
O16 O 0.3258(4) 1.0089(4) 0.6315(3) 0.138(3) Uani 1 1 d . . .
O17 O 0.2821(4) 0.9733(6) 0.5531(4) 0.178(4) Uani 1 1 d . . .
O18 O 0.1986(4) 1.0298(5) 0.6003(3) 0.131(3) Uani 1 1 d . . .
O19 O -0.0973(4) 1.0324(4) 0.5716(3) 0.125(2) Uani 1 1 d . . .
O20 O -0.1113(3) 0.9497(3) 0.6384(2) 0.1018(19) Uani 1 1 d . . .
O21 O 0.0094(3) 0.9836(4) 0.6075(3) 0.132(3) Uani 1 1 d . . .
O22 O 0.6789(2) 0.9933(3) 0.5959(2) 0.0678(12) Uani 1 1 d . . .
O23 O 0.5600(3) 0.9549(3) 0.62911(18) 0.0671(12) Uani 1 1 d . . .
O24 O 0.5656(3) 1.0259(3) 0.5525(2) 0.0799(15) Uani 1 1 d . . .
O25 O 0.3403(2) 0.5967(2) 0.66632(15) 0.0548(10) Uani 1 1 d . . .
O26 O -0.1933(2) 1.1193(3) 0.6846(2) 0.0769(13) Uani 1 1 d . . .
O27 O 0.5084(2) 0.6231(3) 0.83500(19) 0.0683(12) Uani 1 1 d . . .
O28 O 0.6428(2) 0.5867(2) 0.66548(16) 0.0526(9) Uani 1 1 d . . .
O29 O 0.4169(3) 0.8757(4) 0.3007(2) 0.1055(19) Uani 1 1 d . . .
O30 O 0.8195(3) 0.6480(3) 0.8039(2) 0.0924(15) Uani 1 1 d . . .
O31 O 0.9134(3) 0.0855(3) 0.7799(2) 0.0798(13) Uani 1 1 d . . .
S1 S 0.17124(7) 0.82909(8) 0.75914(5) 0.0390(3) Uani 1 1 d . . .
S2 S 0.46011(7) 0.83552(7) 0.76276(4) 0.0297(2) Uani 1 1 d . . .
S3 S 0.74652(6) 0.84769(8) 0.76985(5) 0.0303(2) Uani 1 1 d . . .
S4 S 0.28654(7) 0.77514(7) 0.91285(5) 0.0320(2) Uani 1 1 d . . .
S5 S 0.60927(7) 0.77619(7) 0.92145(4) 0.0313(2) Uani 1 1 d . . .
S6 S -0.04716(7) 0.77820(7) 0.90428(5) 0.0374(3) Uani 1 1 d . . .
H71A H 0.358(3) 0.625(3) 0.743(3) 0.049(15) Uiso 1 1 d . . .
H71B H 0.407(3) 0.645(3) 0.786(2) 0.051(18) Uiso 1 1 d . . .
H72A H 0.949 0.9262 0.7164 0.061 Uiso 1 1 d . . .
H72B H 0.9675 0.9771 0.7614 0.061 Uiso 1 1 d . . .
H44A H 0.154(3) 0.959(3) 0.4478(19) 0.027(11) Uiso 1 1 d . . .
H73A H 0.651(3) 0.626(3) 0.747(2) 0.047(16) Uiso 1 1 d . . .
H44B H 0.136(3) 0.993(3) 0.508(2) 0.042(15) Uiso 1 1 d . . .
H73B H 0.6603 0.6571 0.8081 0.063 Uiso 1 1 d . . .
H46A H 0.024(3) 1.018(3) 0.986(2) 0.022(13) Uiso 1 1 d . . .
H46B H 0.020(3) 1.054(3) 0.928(2) 0.035(13) Uiso 1 1 d . . .
H17 H 0.474(3) 0.943(3) 0.988(2) 0.055(15) Uiso 1 1 d . . .
H27 H 0.133(3) 0.946(4) 0.973(3) 0.066 Uiso 1 1 d . . .
H55A H 0.2919 0.6022 0.6493 0.083 Uiso 1 1 d . . .
H56A H -0.2462 1.1074 0.6846 0.083 Uiso 1 1 d . . .
H56B H -0.1676 1.0764 0.6741 0.083 Uiso 1 1 d . . .
H57A H 0.5257 0.5864 0.8583 0.083 Uiso 1 1 d . . .
H57B H 0.5511 0.636 0.8141 0.083 Uiso 1 1 d . . .
H58A H 0.6209 0.6242 0.6452 0.083 Uiso 1 1 d . . .
H58B H 0.6944 0.5833 0.654 0.083 Uiso 1 1 d . . .
H59A H 0.3942 0.8538 0.2698 0.083 Uiso 1 1 d . . .
H59B H 0.4619 0.898 0.2879 0.083 Uiso 1 1 d . . .
H60A H 0.848 0.6039 0.8043 0.083 Uiso 1 1 d . . .
H60B H 0.7695 0.6342 0.7927 0.083 Uiso 1 1 d . . .
H61A H 0.8855 0.0663 0.809 0.083 Uiso 1 1 d . . .
H61B H 0.8845 0.1271 0.7691 0.083 Uiso 1 1 d . . .
H55C H 0.3887 0.5724 0.6529 0.047 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
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
S1 Ag1 O13 113.42(11) . . ?
S1 Ag1 S4 105.56(4) . . ?
O13 Ag1 S4 98.31(10) . . ?
S1 Ag1 S2 126.96(4) . . ?
O13 Ag1 S2 85.88(10) . . ?
S4 Ag1 S2 120.49(3) . . ?
S5 Ag2 S2 121.20(4) . . ?
S5 Ag2 S3 111.27(4) . . ?
S2 Ag2 S3 123.59(4) . . ?
S5 Ag2 O14 99.30(9) . . ?
S2 Ag2 O14 106.73(9) . . ?
S3 Ag2 O14 82.44(9) . . ?
O15 Ag3 S6 125.46(10) . 1_655 ?
O15 Ag3 S3 96.29(10) . . ?
S6 Ag3 S3 137.44(4) 1_655 . ?
O15 Ag3 O10 82.07(12) . . ?
S6 Ag3 O10 97.41(9) 1_655 . ?
S3 Ag3 O10 96.15(8) . . ?
O1 Cu1 O8 93.39(11) . . ?
O1 Cu1 N1 84.48(13) . . ?
O8 Cu1 N1 176.16(13) . . ?
O1 Cu1 N4 168.19(15) . . ?
O8 Cu1 N4 84.48(13) . . ?
N1 Cu1 N4 96.96(14) . . ?
O1 Cu1 O6 100.37(11) . . ?
O8 Cu1 O6 88.81(11) . . ?
N1 Cu1 O6 94.71(12) . . ?
N4 Cu1 O6 91.21(14) . . ?
O3 Cu2 O12 93.76(12) . . ?
O3 Cu2 N6 174.98(15) . 2_574 ?
O12 Cu2 N6 83.43(14) . 2_574 ?
O3 Cu2 N2 84.69(12) . . ?
O12 Cu2 N2 176.12(14) . . ?
N6 Cu2 N2 97.85(15) 2_574 . ?
O5 Cu3 O9 92.32(11) . . ?
O5 Cu3 N5 169.24(13) . . ?
O9 Cu3 N5 84.03(13) . . ?
O5 Cu3 N3 84.57(12) . . ?
O9 Cu3 N3 175.32(13) . . ?
N5 Cu3 N3 98.41(13) . . ?
O5 Cu3 O4 98.63(11) . 3_566 ?
O9 Cu3 O4 86.61(12) . 3_566 ?
N5 Cu3 O4 91.27(12) . 3_566 ?
N3 Cu3 O4 97.29(12) . 3_566 ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 119.5(4) . . ?
O1 C1 C2 117.7(4) . . ?
N1 C2 C3 111.3(3) . . ?
N1 C2 C1 110.0(3) . . ?
C3 C2 C1 112.5(3) . . ?
N1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C2 C3 C4 111.2(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C3 C4 S1 112.8(3) . . ?
C3 C4 H4A 109 . . ?
S1 C4 H4A 109 . . ?
C3 C4 H4B 109 . . ?
S1 C4 H4B 109 . . ?
H4A C4 H4B 107.8 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 122.6(4) . . ?
O4 C6 C7 118.8(4) . . ?
O3 C6 C7 118.6(3) . . ?
N2 C7 C8 112.3(3) . . ?
N2 C7 C6 109.6(3) . . ?
C8 C7 C6 109.9(3) . . ?
N2 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C6 C7 H7 108.3 . . ?
C9 C8 C7 111.3(3) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
C8 C9 S2 114.2(3) . . ?
C8 C9 H9A 108.7 . . ?
S2 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
S2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 123.1(3) 3_566 . ?
O6 C11 C12 119.0(4) 3_566 . ?
O5 C11 C12 117.9(3) . . ?
N3 C12 C11 110.0(3) . . ?
N3 C12 C13 111.4(3) . . ?
C11 C12 C13 107.8(3) . . ?
N3 C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
C13 C12 H12 109.2 . . ?
C14 C13 C12 112.4(3) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 S3 113.1(3) . . ?
C13 C14 H14A 109 . . ?
S3 C14 H14A 109 . . ?
C13 C14 H14B 109 . . ?
S3 C14 H14B 109 . . ?
H14A C14 H14B 107.8 . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 123.6(4) . . ?
O7 C16 C17 120.4(4) . 2_574 ?
O8 C16 C17 115.9(4) . 2_574 ?
N4 C17 C18 115.3(3) 2_575 . ?
N4 C17 C16 108.3(4) 2_575 2_575 ?
C18 C17 C16 113.2(3) . 2_575 ?
N4 C17 H17 104(3) 2_575 . ?
C18 C17 H17 112(3) . . ?
C16 C17 H17 102(3) 2_575 . ?
C17 C18 C19 111.9(3) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 S4 114.0(3) . . ?
C18 C19 H19A 108.8 . . ?
S4 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
S4 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 122.9(4) 2_674 . ?
O10 C21 C22 121.3(4) 2_674 2_674 ?
O9 C21 C22 115.8(4) . 2_674 ?
N5 C22 C23 115.1(3) 2_675 . ?
N5 C22 C21 107.7(3) 2_675 2_675 ?
C23 C22 C21 113.3(3) . 2_675 ?
N5 C22 H22 106.8 2_675 . ?
C23 C22 H22 106.8 . . ?
C21 C22 H22 106.8 2_675 . ?
C24 C23 C22 113.3(3) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 S5 114.4(3) . . ?
C23 C24 H24A 108.7 . . ?
S5 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
S5 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
S5 C25 H25A 109.5 . . ?
S5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 123.4(4) . 2_575 ?
O11 C26 C27 120.0(4) . . ?
O12 C26 C27 116.4(4) 2_575 . ?
N6 C27 C28 114.4(3) . . ?
N6 C27 C26 107.1(4) . . ?
C28 C27 C26 115.4(4) . . ?
N6 C27 H27 106(4) . . ?
C28 C27 H27 108(4) . . ?
C26 C27 H27 106(3) . . ?
C27 C28 C29 110.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 S6 116.5(3) . . ?
C28 C29 H29A 108.2 . . ?
S6 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
S6 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
S6 C30 H30A 109.5 . . ?
S6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 N1 Cu1 111.1(2) . . ?
C2 N1 H41A 109.4 . . ?
Cu1 N1 H41A 109.4 . . ?
C2 N1 H41B 109.4 . . ?
Cu1 N1 H41B 109.4 . . ?
H41A N1 H41B 108 . . ?
C7 N2 Cu2 110.9(2) . . ?
C7 N2 H42A 109.4 . . ?
Cu2 N2 H42A 109.4 . . ?
C7 N2 H42B 109.4 . . ?
Cu2 N2 H42B 109.4 . . ?
H42A N2 H42B 108 . . ?
C12 N3 Cu3 110.7(2) . . ?
C12 N3 H43A 109.5 . . ?
Cu3 N3 H43A 109.5 . . ?
C12 N3 H43B 109.5 . . ?
Cu3 N3 H43B 109.5 . . ?
H43A N3 H43B 108.1 . . ?
C17 N4 Cu1 106.5(2) 2_574 . ?
C17 N4 H44A 107(2) 2_574 . ?
Cu1 N4 H44A 108(2) . . ?
C17 N4 H44B 110(4) 2_574 . ?
Cu1 N4 H44B 110(4) . . ?
H44A N4 H44B 115(4) . . ?
C22 N5 Cu3 106.9(2) 2_674 . ?
C22 N5 H45A 110.3 2_674 . ?
Cu3 N5 H45A 110.3 . . ?
C22 N5 H45B 110.3 2_674 . ?
Cu3 N5 H45B 110.3 . . ?
H45A N5 H45B 108.6 . . ?
C27 N6 Cu2 106.3(3) . 2_575 ?
C27 N6 H46A 113(4) . . ?
Cu2 N6 H46A 111(4) 2_575 . ?
C27 N6 H46B 108(3) . . ?
Cu2 N6 H46B 105(3) 2_575 . ?
H46A N6 H46B 113(4) . . ?
O17 N7 O16 123.9(7) . . ?
O17 N7 O18 111.0(6) . . ?
O16 N7 O18 124.5(7) . . ?
O19 N8 O21 118.2(6) . . ?
O19 N8 O20 119.7(6) . . ?
O21 N8 O20 122.1(6) . . ?
O24 N9 O23 120.5(4) . . ?
O24 N9 O22 119.5(4) . . ?
O23 N9 O22 120.0(4) . . ?
C1 O1 Cu1 116.6(2) . . ?
C6 O3 Cu2 115.6(2) . . ?
C6 O4 Cu3 115.0(2) . 3_466 ?
C11 O5 Cu3 115.7(2) . . ?
C11 O6 Cu1 119.1(3) 3_466 . ?
C16 O8 Cu1 114.5(2) . . ?
C21 O9 Cu3 114.5(3) . . ?
C21 O10 Ag3 142.7(3) 2_675 . ?
C26 O12 Cu2 114.3(3) 2_574 . ?
Ag1 O13 H71A 132(3) . . ?
Ag1 O13 H71B 114(4) . . ?
H71A O13 H71B 94(5) . . ?
Ag2 O14 H73A 155(4) . . ?
Ag2 O14 H73B 79.7(3) . . ?
H73A O14 H73B 124(4) . . ?
Ag3 O15 H72A 122.9(3) . . ?
Ag3 O15 H72B 119.1(3) . . ?
H72A O15 H72B 105.9(4) . . ?
H55A O25 H55C 129.6(4) . . ?
H56A O26 H56B 105.2(5) . . ?
H57A O27 H57B 106.0(4) . . ?
H58A O28 H58B 105.6(4) . . ?
H59A O29 H59B 104.7(5) . . ?
H60A O30 H60B 104.4(6) . . ?
H61A O31 H61B 104.4(5) . . ?
C5 S1 C4 100.9(3) . . ?
C5 S1 Ag1 107.54(18) . . ?
C4 S1 Ag1 108.57(14) . . ?
C10 S2 C9 102.0(2) . . ?
C10 S2 Ag2 107.86(17) . . ?
C9 S2 Ag2 104.62(13) . . ?
C10 S2 Ag1 106.93(18) . . ?
C9 S2 Ag1 107.82(13) . . ?
Ag2 S2 Ag1 125.28(4) . . ?
C15 S3 C14 100.8(2) . . ?
C15 S3 Ag3 103.90(17) . . ?
C14 S3 Ag3 101.66(13) . . ?
C15 S3 Ag2 105.10(17) . . ?
C14 S3 Ag2 114.57(14) . . ?
Ag3 S3 Ag2 127.42(4) . . ?
C20 S4 C19 100.4(2) . . ?
C20 S4 Ag1 101.83(18) . . ?
C19 S4 Ag1 109.47(15) . . ?
C25 S5 C24 100.2(2) . . ?
C25 S5 Ag2 101.51(19) . . ?
C24 S5 Ag2 110.60(15) . . ?
C30 S6 C29 102.8(3) . . ?
C30 S6 Ag3 109.5(2) . 1_455 ?
C29 S6 Ag3 103.89(17) . 1_455 ?
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 S1 2.5135(12) . ?
Ag1 O13 2.519(4) . ?
Ag1 S4 2.5864(11) . ?
Ag1 S2 2.6129(11) . ?
Ag2 S5 2.5491(11) . ?
Ag2 S2 2.5502(11) . ?
Ag2 S3 2.6170(11) . ?
Ag2 O14 2.671(4) . ?
Ag3 O15 2.369(4) . ?
Ag3 S6 2.4433(13) 1_655 ?
Ag3 S3 2.5355(11) . ?
Ag3 O10 2.536(3) . ?
Cu1 O1 1.944(3) . ?
Cu1 O8 1.954(3) . ?
Cu1 N1 1.993(3) . ?
Cu1 N4 1.998(4) . ?
Cu1 O6 2.387(3) . ?
Cu2 O3 1.952(3) . ?
Cu2 O12 1.957(3) . ?
Cu2 N6 1.988(4) 2_574 ?
Cu2 N2 2.005(3) . ?
Cu3 O5 1.943(3) . ?
Cu3 O9 1.952(3) . ?
Cu3 N5 1.994(3) . ?
Cu3 N3 2.003(3) . ?
Cu3 O4 2.411(3) 3_566 ?
C1 O2 1.237(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.537(5) . ?
C2 N1 1.482(5) . ?
C2 C3 1.523(5) . ?
C2 H2 0.98 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 S1 1.810(5) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 S1 1.797(6) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O4 1.239(5) . ?
C6 O3 1.269(5) . ?
C6 C7 1.541(5) . ?
C7 N2 1.480(5) . ?
C7 C8 1.535(5) . ?
C7 H7 0.98 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 S2 1.821(4) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 S2 1.804(5) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 O6 1.240(5) 3_566 ?
C11 O5 1.275(5) . ?
C11 C12 1.529(5) . ?
C12 N3 1.478(5) . ?
C12 C13 1.534(5) . ?
C12 H12 0.98 . ?
C13 C14 1.509(5) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 S3 1.811(4) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 S3 1.798(5) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 O7 1.228(5) . ?
C16 O8 1.279(5) . ?
C16 C17 1.527(6) 2_574 ?
C17 N4 1.485(5) 2_575 ?
C17 C18 1.519(6) . ?
C17 C16 1.527(6) 2_575 ?
C17 H17 0.99(5) . ?
C18 C19 1.525(6) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 S4 1.811(4) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 S4 1.798(5) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O10 1.226(5) 2_674 ?
C21 O9 1.279(5) . ?
C21 C22 1.536(6) 2_674 ?
C22 N5 1.472(5) 2_675 ?
C22 C23 1.524(6) . ?
C22 C21 1.536(6) 2_675 ?
C22 H22 0.98 . ?
C23 C24 1.523(6) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 S5 1.809(4) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 S5 1.800(5) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O11 1.226(5) . ?
C26 O12 1.274(5) 2_575 ?
C26 C27 1.535(6) . ?
C27 N6 1.485(6) . ?
C27 C28 1.514(6) . ?
C27 H27 0.95(6) . ?
C28 C29 1.520(6) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 S6 1.817(5) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 S6 1.807(5) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
N1 H41A 0.9 . ?
N1 H41B 0.9 . ?
N2 H42A 0.9 . ?
N2 H42B 0.9 . ?
N3 H43A 0.9 . ?
N3 H43B 0.9 . ?
N4 C17 1.485(5) 2_574 ?
N4 H44A 0.99(4) . ?
N4 H44B 0.79(5) . ?
N5 C22 1.472(5) 2_674 ?
N5 H45A 0.9 . ?
N5 H45B 0.9 . ?
N6 Cu2 1.988(4) 2_575 ?
N6 H46A 0.75(4) . ?
N6 H46B 0.99(5) . ?
N7 O17 1.102(7) . ?
N7 O16 1.180(7) . ?
N7 O18 1.271(7) . ?
N8 O19 1.187(7) . ?
N8 O21 1.207(6) . ?
N8 O20 1.218(6) . ?
N9 O24 1.222(5) . ?
N9 O23 1.225(5) . ?
N9 O22 1.241(5) . ?
O4 Cu3 2.411(3) 3_466 ?
O6 C11 1.240(5) 3_466 ?
O10 C21 1.226(5) 2_675 ?
O12 C26 1.274(5) 2_574 ?
O13 H71A 0.94(6) . ?
O13 H71B 0.82(5) . ?
O14 H73A 0.84(5) . ?
O14 H73B 0.866(4) . ?
O15 H72A 0.861(4) . ?
O15 H72B 0.857(4) . ?
O25 H55A 0.866(4) . ?
O25 H55C 0.923(3) . ?
O26 H56A 0.863(4) . ?
O26 H56B 0.865(4) . ?
O27 H57A 0.862(4) . ?
O27 H57B 0.857(4) . ?
O28 H58A 0.860(4) . ?
O28 H58B 0.864(3) . ?
O29 H59A 0.875(5) . ?
O29 H59B 0.859(5) . ?
O30 H60A 0.871(5) . ?
O30 H60B 0.865(5) . ?
O31 H61A 0.861(4) . ?
O31 H61B 0.876(5) . ?
S6 Ag3 2.4433(13) 1_455 ?
