#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:54:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346288.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_4346288
loop_
_publ_author_name
'Shibata, Seiko'
'Tsuge, Kiyoshi'
'Sasaki, Yoichi'
'Ishizaka, Shoji'
'Kitamura, Noboru'
_publ_section_title
;
 Directional Energy Transfer in Mixed-Metallic Copper(I)-Silver(I)
 Coordination Polymers with Strong Luminescence.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9733
_journal_page_last               9739
_journal_paper_doi               10.1021/acs.inorgchem.5b01224
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46 H38 Ag Cu I2 N2 P2'
_chemical_formula_sum            'C46 H38 Ag Cu I2 N2 P2'
_chemical_formula_weight         1105.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.8967(9)
_cell_angle_beta                 108.2344(9)
_cell_angle_gamma                92.7678(9)
_cell_formula_units_Z            1
_cell_length_a                   9.19811(17)
_cell_length_b                   9.53801(17)
_cell_length_c                   13.1998(3)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.70
_cell_volume                     1046.38(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11929
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.940
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0607P)²+0.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3189
_reflns_number_total             3748
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b01224_si_004.cif
_cod_data_source_block           mix50p_CuAg
_cod_database_code               4346288
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
I1 I -0.20268(4) 0.11487(5) -0.07870(3) 0.0488(2) Uani 1.0 2 d .
Ag1 Ag 0.04714(7) -0.01275(7) -0.10396(5) 0.0414(3) Uani 0.497(5) 2 d .
Cu1 Cu 0.04714(7) -0.01275(7) -0.10396(5) 0.0414(3) Uani 0.503(5) 2 d .
P1 P 0.00575(17) -0.21202(19) -0.26624(13) 0.0379(4) Uani 1.0 2 d .
N1 N 0.2218(6) 0.1845(6) -0.0673(4) 0.0406(13) Uani 1.0 2 d .
C1 C 0.1812(8) 0.3055(8) -0.0955(5) 0.0465(17) Uani 1.0 2 d .
C2 C 0.2844(7) 0.4284(8) -0.0713(5) 0.0431(16) Uani 1.0 2 d .
C3 C 0.4415(7) 0.4355(7) -0.0143(5) 0.0370(14) Uani 1.0 2 d .
C4 C 0.4822(7) 0.3086(8) 0.0137(6) 0.0478(17) Uani 1.0 2 d .
C5 C 0.3717(7) 0.1904(8) -0.0131(6) 0.0491(17) Uani 1.0 2 d .
C6 C 0.1867(7) -0.2731(8) -0.2781(5) 0.0380(15) Uani 1.0 2 d .
C7 C 0.3103(7) -0.1641(8) -0.2545(5) 0.0425(15) Uani 1.0 2 d .
C8 C 0.4490(8) -0.2000(8) -0.2651(6) 0.0467(17) Uani 1.0 2 d .
C9 C 0.4673(8) -0.3498(9) -0.2987(6) 0.0523(19) Uani 1.0 2 d .
C10 C 0.3493(8) -0.4570(9) -0.3187(6) 0.0504(18) Uani 1.0 2 d .
C11 C 0.2074(7) -0.4205(8) -0.3092(5) 0.0390(15) Uani 1.0 2 d .
C12 C -0.1113(7) -0.3812(7) -0.2818(5) 0.0360(14) Uani 1.0 2 d .
C13 C -0.1162(7) -0.4115(8) -0.1835(5) 0.0421(15) Uani 1.0 2 d .
C14 C -0.1975(8) -0.5428(9) -0.1916(6) 0.0508(18) Uani 1.0 2 d .
C15 C -0.2751(8) -0.6433(8) -0.2950(6) 0.0494(17) Uani 1.0 2 d .
C16 C -0.2733(8) -0.6142(8) -0.3926(6) 0.0500(17) Uani 1.0 2 d .
C17 C -0.1928(8) -0.4846(8) -0.3850(6) 0.0450(16) Uani 1.0 2 d .
C18 C -0.0857(7) -0.1794(8) -0.3994(6) 0.0434(16) Uani 1.0 2 d .
C19 C -0.2254(8) -0.1199(9) -0.4156(6) 0.057(2) Uani 1.0 2 d .
C20 C -0.3025(11) -0.0972(11) -0.5166(8) 0.082(3) Uani 1.0 2 d .
C21 C -0.2403(11) -0.1288(9) -0.6022(7) 0.068(3) Uani 1.0 2 d .
C22 C -0.1025(9) -0.1829(8) -0.5871(6) 0.0511(17) Uani 1.0 2 d .
C23 C -0.0276(9) -0.2076(8) -0.4867(6) 0.0468(17) Uani 1.0 2 d .
H1 H 0.0752 0.3060 -0.1342 0.0558 Uiso 1.0 2 calc R
H2 H 0.2483 0.5104 -0.0939 0.0517 Uiso 1.0 2 calc R
H4 H 0.5875 0.3041 0.0515 0.0574 Uiso 1.0 2 calc R
H5 H 0.4043 0.1068 0.0086 0.0590 Uiso 1.0 2 calc R
H7 H 0.2982 -0.0633 -0.2307 0.0510 Uiso 1.0 2 calc R
H8 H 0.5314 -0.1248 -0.2500 0.0560 Uiso 1.0 2 calc R
H9 H 0.5620 -0.3760 -0.3075 0.0627 Uiso 1.0 2 calc R
H10 H 0.3635 -0.5576 -0.3392 0.0605 Uiso 1.0 2 calc R
H11 H 0.1255 -0.4961 -0.3240 0.0468 Uiso 1.0 2 calc R
H13 H -0.0638 -0.3420 -0.1121 0.0505 Uiso 1.0 2 calc R
H14 H -0.1996 -0.5634 -0.1256 0.0609 Uiso 1.0 2 calc R
H15 H -0.3303 -0.7331 -0.2999 0.0593 Uiso 1.0 2 calc R
H16 H -0.3273 -0.6836 -0.4638 0.0600 Uiso 1.0 2 calc R
H17 H -0.1927 -0.4649 -0.4517 0.0540 Uiso 1.0 2 calc R
H19 H -0.2670 -0.0952 -0.3566 0.0679 Uiso 1.0 2 calc R
H20 H -0.3983 -0.0599 -0.5276 0.0980 Uiso 1.0 2 calc R
H21 H -0.2937 -0.1128 -0.6714 0.0815 Uiso 1.0 2 calc R
H22 H -0.0590 -0.2031 -0.6452 0.0613 Uiso 1.0 2 calc R
H23 H 0.0677 -0.2456 -0.4770 0.0562 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ag Ag 0.1306 4.2820
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ag1 I1 Ag1 67.22(3) yes . 2_555
Ag1 I1 Cu1 0.00(3) yes . .
Ag1 I1 Cu1 67.22(3) yes . 2_555
Ag1 I1 Cu1 67.22(3) yes 2_555 .
Ag1 I1 Cu1 0.00(3) yes 2_555 2_555
Cu1 I1 Cu1 67.22(3) yes . 2_555
I1 Ag1 I1 112.78(3) yes . 2_555
I1 Ag1 P1 117.49(5) yes . .
I1 Ag1 N1 102.04(15) yes . .
I1 Ag1 P1 105.75(6) yes 2_555 .
I1 Ag1 N1 98.67(14) yes 2_555 .
P1 Ag1 N1 118.76(15) yes . .
I1 Cu1 I1 112.78(3) yes . 2_555
I1 Cu1 P1 117.49(5) yes . .
I1 Cu1 N1 102.04(15) yes . .
I1 Cu1 P1 105.75(6) yes 2_555 .
I1 Cu1 N1 98.67(14) yes 2_555 .
P1 Cu1 N1 118.76(15) yes . .
Ag1 P1 Cu1 0.00(4) yes . .
Ag1 P1 C6 112.18(18) yes . .
Ag1 P1 C12 117.6(3) yes . .
Ag1 P1 C18 116.7(3) yes . .
Cu1 P1 C6 112.18(18) yes . .
Cu1 P1 C12 117.6(3) yes . .
Cu1 P1 C18 116.7(3) yes . .
C6 P1 C12 103.4(3) yes . .
C6 P1 C18 103.1(4) yes . .
C12 P1 C18 102.1(3) yes . .
Ag1 N1 Cu1 0.00(4) yes . .
Ag1 N1 C1 122.4(4) yes . .
Ag1 N1 C5 122.1(6) yes . .
Cu1 N1 C1 122.4(4) yes . .
Cu1 N1 C5 122.1(6) yes . .
C1 N1 C5 115.5(6) yes . .
N1 C1 C2 123.5(6) yes . .
C1 C2 C3 121.3(7) yes . .
C2 C3 C3 123.9(7) yes . 2_665
C2 C3 C4 114.6(6) yes . .
C3 C3 C4 121.5(5) yes 2_665 .
C3 C4 C5 120.6(6) yes . .
N1 C5 C4 124.5(8) yes . .
P1 C6 C7 117.3(5) yes . .
P1 C6 C11 123.8(5) yes . .
C7 C6 C11 118.9(7) yes . .
C6 C7 C8 121.3(7) yes . .
C7 C8 C9 119.2(7) yes . .
C8 C9 C10 120.1(7) yes . .
C9 C10 C11 120.7(7) yes . .
C6 C11 C10 119.8(7) yes . .
P1 C12 C13 118.2(4) yes . .
P1 C12 C17 123.5(6) yes . .
C13 C12 C17 118.2(7) yes . .
C12 C13 C14 119.9(6) yes . .
C13 C14 C15 120.3(8) yes . .
C14 C15 C16 120.5(7) yes . .
C15 C16 C17 119.5(6) yes . .
C12 C17 C16 121.6(7) yes . .
P1 C18 C19 118.1(6) yes . .
P1 C18 C23 124.7(6) yes . .
C19 C18 C23 117.1(7) yes . .
C18 C19 C20 120.5(8) yes . .
C19 C20 C21 120.1(9) yes . .
C20 C21 C22 120.3(8) yes . .
C21 C22 C23 119.2(8) yes . .
C18 C23 C22 122.7(7) yes . .
N1 C1 H1 118.249 no . .
C2 C1 H1 118.250 no . .
C1 C2 H2 119.352 no . .
C3 C2 H2 119.348 no . .
C3 C4 H4 119.726 no . .
C5 C4 H4 119.722 no . .
N1 C5 H5 117.739 no . .
C4 C5 H5 117.743 no . .
C6 C7 H7 119.343 no . .
C8 C7 H7 119.349 no . .
C7 C8 H8 120.414 no . .
C9 C8 H8 120.422 no . .
C8 C9 H9 119.953 no . .
C10 C9 H9 119.945 no . .
C9 C10 H10 119.638 no . .
C11 C10 H10 119.638 no . .
C6 C11 H11 120.111 no . .
C10 C11 H11 120.110 no . .
C12 C13 H13 120.032 no . .
C14 C13 H13 120.020 no . .
C13 C14 H14 119.857 no . .
C15 C14 H14 119.862 no . .
C14 C15 H15 119.760 no . .
C16 C15 H15 119.769 no . .
C15 C16 H16 120.256 no . .
C17 C16 H16 120.255 no . .
C12 C17 H17 119.203 no . .
C16 C17 H17 119.205 no . .
C18 C19 H19 119.731 no . .
C20 C19 H19 119.735 no . .
C19 C20 H20 119.925 no . .
C21 C20 H20 119.926 no . .
C20 C21 H21 119.858 no . .
C22 C21 H21 119.858 no . .
C21 C22 H22 120.419 no . .
C23 C22 H22 120.406 no . .
C18 C23 H23 118.666 no . .
C22 C23 H23 118.662 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
I1 Ag1 2.7204(8) yes .
I1 Ag1 2.8410(8) yes 2_555
I1 Cu1 2.7204(8) yes .
I1 Cu1 2.8410(8) yes 2_555
Ag1 P1 2.3527(16) yes .
Ag1 N1 2.254(6) yes .
Cu1 P1 2.3527(16) yes .
Cu1 N1 2.254(6) yes .
P1 C6 1.828(7) yes .
P1 C12 1.822(7) yes .
P1 C18 1.815(8) yes .
N1 C1 1.341(10) yes .
N1 C5 1.330(8) yes .
C1 C2 1.369(10) yes .
C2 C3 1.393(8) yes .
C3 C3 1.477(9) yes 2_665
C3 C4 1.393(11) yes .
C4 C5 1.370(10) yes .
C6 C7 1.399(10) yes .
C6 C11 1.393(10) yes .
C7 C8 1.376(10) yes .
C8 C9 1.410(11) yes .
C9 C10 1.364(11) yes .
C10 C11 1.401(10) yes .
C12 C13 1.417(11) yes .
C12 C17 1.395(8) yes .
C13 C14 1.387(11) yes .
C14 C15 1.378(9) yes .
C15 C16 1.395(12) yes .
C16 C17 1.372(11) yes .
C18 C19 1.408(11) yes .
C18 C23 1.383(11) yes .
C19 C20 1.381(13) yes .
C20 C21 1.388(15) yes .
C21 C22 1.369(13) yes .
C22 C23 1.380(10) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N1 C3 2.834(8) no .
C1 C4 2.686(9) no .
C2 C4 2.982(10) no 2_665
C2 C5 2.671(12) no .
C6 C9 2.790(10) no .
C6 C17 3.595(9) no .
C6 C23 3.086(10) no .
C7 C10 2.765(11) no .
C7 C18 3.519(9) no .
C7 C23 3.528(9) no .
C8 C11 2.788(10) no .
C11 C12 3.093(10) no .
C11 C17 3.474(9) no .
C12 C15 2.790(11) no .
C12 C19 3.455(12) no .
C13 C16 2.785(8) no .
C14 C17 2.769(12) no .
C17 C18 3.103(11) no .
C18 C21 2.794(11) no .
C19 C22 2.772(12) no .
C20 C23 2.742(13) no .
C4 C9 3.551(11) no 2_655
C5 C8 3.497(10) no 2_655
C8 C5 3.497(10) no 2_655
C9 C4 3.551(11) no 2_655
C10 C17 3.590(10) no 2_544
C17 C10 3.590(10) no 2_544
I1 H1 3.4424 no .
I1 H5 3.2451 no 2_555
I1 H13 3.1110 no 2_555
I1 H19 3.5107 no .
Ag1 H1 3.1821 no .
Ag1 H5 3.1553 no .
Ag1 H7 3.2318 no .
Ag1 H13 3.2175 no .
Ag1 H19 3.5218 no .
Cu1 H1 3.1821 no .
Cu1 H5 3.1553 no .
Cu1 H7 3.2318 no .
Cu1 H13 3.2175 no .
Cu1 H19 3.5218 no .
P1 H7 2.8188 no .
P1 H11 2.9694 no .
P1 H13 2.8648 no .
P1 H17 2.9472 no .
P1 H19 2.8429 no .
P1 H23 2.9481 no .
N1 H2 3.2278 no .
N1 H4 3.2280 no .
N1 H7 3.0074 no .
N1 H13 3.2238 no 2_555
C1 H5 3.1194 no .
C1 H13 3.1874 no 2_555
C1 H14 3.2115 no 2_555
C2 H4 3.2166 no .
C2 H4 2.6687 no 2_665
C2 H14 2.9251 no 2_555
C3 H1 3.2513 no .
C3 H2 2.7116 no 2_665
C3 H4 2.6716 no 2_665
C3 H5 3.2429 no .
C3 H14 3.3829 no 2_555
C4 H2 3.2147 no .
C4 H2 2.6817 no 2_665
C5 H1 3.1206 no .
C5 H7 3.0624 no .
C6 H8 3.2764 no .
C6 H10 3.2725 no .
C6 H17 3.5859 no .
C6 H23 2.6022 no .
C7 H5 3.5316 no .
C7 H9 3.2597 no .
C7 H11 3.2664 no .
C7 H23 2.9482 no .
C8 H10 3.2622 no .
C9 H7 3.2610 no .
C9 H11 3.2569 no .
C10 H8 3.2605 no .
C11 H7 3.2607 no .
C11 H9 3.2610 no .
C11 H17 3.5128 no .
C11 H23 3.1292 no .
C12 H11 2.6296 no .
C12 H14 3.2868 no .
C12 H16 3.2712 no .
C12 H19 3.3816 no .
C13 H11 3.3123 no .
C13 H15 3.2540 no .
C13 H17 3.2729 no .
C14 H16 3.2639 no .
C15 H13 3.2543 no .
C15 H17 3.2462 no .
C16 H11 3.5368 no .
C16 H14 3.2639 no .
C17 H11 2.7998 no .
C17 H13 3.2746 no .
C17 H15 3.2463 no .
C18 H7 3.4652 no .
C18 H17 2.6734 no .
C18 H20 3.2791 no .
C18 H22 3.2764 no .
C19 H17 3.2358 no .
C19 H21 3.2560 no .
C19 H23 3.2420 no .
C20 H22 3.2517 no .
C21 H19 3.2561 no .
C21 H23 3.2219 no .
C22 H20 3.2459 no .
C23 H17 3.0393 no .
C23 H19 3.2445 no .
C23 H21 3.2308 no .
H1 H2 2.2842 no .
H1 H13 3.2103 no 2_555
H1 H14 3.4295 no 2_555
H2 H4 2.0974 no 2_665
H2 H14 2.9801 no 2_555
H4 H5 2.2831 no .
H5 H7 2.9446 no .
H7 H8 2.3224 no .
H7 H23 3.2133 no .
H8 H9 2.3655 no .
H9 H10 2.3084 no .
H10 H11 2.3474 no .
H11 H17 2.9609 no .
H11 H23 3.4875 no .
H13 H14 2.3352 no .
H14 H15 2.3230 no .
H15 H16 2.3454 no .
H16 H17 2.3144 no .
H17 H19 3.5804 no .
H17 H23 3.2593 no .
H19 H20 2.3266 no .
H20 H21 2.3350 no .
H21 H22 2.3228 no .
H22 H23 2.3165 no .
I1 H4 3.2636 no 1_455
I1 H8 3.0807 no 1_455
I1 H14 3.2927 no 1_565
I1 H15 3.5129 no 1_565
C1 H22 3.0973 no 2_554
C2 H11 3.4861 no 1_565
C5 H5 3.5862 no 2_655
C5 H8 3.5431 no 2_655
C6 H2 3.5351 no 1_545
C6 H4 3.1621 no 2_655
C7 H4 3.2168 no 2_655
C7 H5 3.3586 no 2_655
C7 H21 3.0522 no 2_554
C8 H4 3.3377 no 2_655
C8 H5 3.0743 no 2_655
C8 H16 3.2386 no 2_544
C8 H19 3.4156 no 1_655
C8 H21 3.5605 no 2_554
C9 H4 3.3709 no 2_655
C9 H16 3.1060 no 2_544
C9 H17 3.3953 no 2_544
C10 H2 3.4591 no 1_545
C10 H4 3.2736 no 2_655
C10 H16 3.4441 no 2_544
C10 H17 2.7827 no 2_544
C11 H2 3.0059 no 1_545
C11 H4 3.1743 no 2_655
C11 H17 2.9997 no 2_544
C11 H22 3.5971 no 2_544
C12 H9 2.9208 no 1_455
C13 H1 3.3883 no 1_545
C13 H2 3.3814 no 1_545
C13 H9 2.9877 no 1_455
C14 H1 2.9501 no 1_545
C14 H9 3.0533 no 1_455
C15 H1 3.3990 no 1_545
C15 H9 3.0363 no 1_455
C15 H10 3.3714 no 1_455
C16 H9 2.9532 no 1_455
C16 H22 3.5581 no 2_544
C16 H23 3.0568 no 2_544
C17 H9 2.8801 no 1_455
C17 H23 3.2082 no 2_544
C19 H8 3.5904 no 1_455
C20 H10 3.2401 no 2_544
C20 H15 3.4785 no 2_444
C20 H20 3.3294 no 2_454
C21 H7 3.1753 no 2_554
C21 H10 2.9469 no 2_544
C21 H23 3.5683 no 2_554
C22 H10 3.0793 no 2_544
C22 H11 2.9348 no 2_544
C23 H10 3.4515 no 2_544
C23 H11 3.0855 no 2_544
H1 C13 3.3883 no 1_565
H1 C14 2.9501 no 1_565
H1 C15 3.3990 no 1_565
H1 H14 2.8916 no 1_565
H1 H22 2.7593 no 2_554
H2 C6 3.5351 no 1_565
H2 C10 3.4591 no 1_565
H2 C11 3.0059 no 1_565
H2 C13 3.3814 no 1_565
H2 H11 2.8725 no 1_565
H2 H13 3.2285 no 1_565
H4 I1 3.2636 no 1_655
H4 C6 3.1621 no 2_655
H4 C7 3.2168 no 2_655
H4 C8 3.3377 no 2_655
H4 C9 3.3709 no 2_655
H4 C10 3.2736 no 2_655
H4 C11 3.1743 no 2_655
H5 C5 3.5862 no 2_655
H5 C7 3.3586 no 2_655
H5 C8 3.0743 no 2_655
H5 H5 2.7644 no 2_655
H5 H7 3.4651 no 2_655
H5 H8 3.0073 no 2_655
H7 C21 3.1753 no 2_554
H7 H5 3.4651 no 2_655
H7 H21 2.3781 no 2_554
H8 I1 3.0807 no 1_655
H8 C5 3.5431 no 2_655
H8 C19 3.5904 no 1_655
H8 H5 3.0073 no 2_655
H8 H16 3.5474 no 2_544
H8 H19 2.7019 no 1_655
H8 H21 3.3680 no 2_554
H9 C12 2.9208 no 1_655
H9 C13 2.9877 no 1_655
H9 C14 3.0533 no 1_655
H9 C15 3.0363 no 1_655
H9 C16 2.9532 no 1_655
H9 C17 2.8801 no 1_655
H9 H13 3.5335 no 1_655
H9 H16 3.4911 no 1_655
H9 H16 3.3283 no 2_544
H9 H17 3.3800 no 1_655
H9 H19 3.3540 no 1_655
H10 C15 3.3714 no 1_655
H10 C20 3.2401 no 2_544
H10 C21 2.9469 no 2_544
H10 C22 3.0793 no 2_544
H10 C23 3.4515 no 2_544
H10 H15 3.3194 no 1_655
H10 H17 2.7888 no 2_544
H10 H21 3.2271 no 2_544
H10 H22 3.4436 no 2_544
H11 C2 3.4861 no 1_545
H11 C22 2.9348 no 2_544
H11 C23 3.0855 no 2_544
H11 H2 2.8725 no 1_545
H11 H17 3.1373 no 2_544
H11 H22 2.7942 no 2_544
H11 H23 3.0395 no 2_544
H13 H2 3.2285 no 1_545
H13 H9 3.5335 no 1_455
H14 I1 3.2927 no 1_545
H14 H1 2.8916 no 1_545
H15 I1 3.5129 no 1_545
H15 C20 3.4785 no 2_444
H15 H10 3.3194 no 1_455
H15 H19 3.4467 no 1_545
H15 H20 3.5559 no 1_545
H15 H20 2.9701 no 2_444
H15 H21 3.5568 no 2_444
H16 C8 3.2386 no 2_544
H16 C9 3.1060 no 2_544
H16 C10 3.4441 no 2_544
H16 H8 3.5474 no 2_544
H16 H9 3.4911 no 1_455
H16 H9 3.3283 no 2_544
H16 H20 3.4339 no 1_545
H16 H20 3.3823 no 2_444
H16 H23 2.7931 no 2_544
H17 C9 3.3953 no 2_544
H17 C10 2.7827 no 2_544
H17 C11 2.9997 no 2_544
H17 H9 3.3800 no 1_455
H17 H10 2.7888 no 2_544
H17 H11 3.1373 no 2_544
H17 H23 3.0647 no 2_544
H19 C8 3.4156 no 1_455
H19 H8 2.7019 no 1_455
H19 H9 3.3540 no 1_455
H19 H15 3.4467 no 1_565
H19 H20 3.5693 no 2_454
H20 C20 3.3294 no 2_454
H20 H15 3.5559 no 1_565
H20 H15 2.9701 no 2_444
H20 H16 3.4339 no 1_565
H20 H16 3.3823 no 2_444
H20 H19 3.5693 no 2_454
H20 H20 2.4372 no 2_454
H21 C7 3.0522 no 2_554
H21 C8 3.5605 no 2_554
H21 H7 2.3781 no 2_554
H21 H8 3.3680 no 2_554
H21 H10 3.2271 no 2_544
H21 H15 3.5568 no 2_444
H21 H23 3.5972 no 2_554
H22 C1 3.0973 no 2_554
H22 C11 3.5971 no 2_544
H22 C16 3.5581 no 2_544
H22 H1 2.7593 no 2_554
H22 H10 3.4436 no 2_544
H22 H11 2.7942 no 2_544
H23 C16 3.0568 no 2_544
H23 C17 3.2082 no 2_544
H23 C21 3.5683 no 2_554
H23 H11 3.0395 no 2_544
H23 H16 2.7931 no 2_544
H23 H17 3.0647 no 2_544
H23 H21 3.5972 no 2_554
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ag1 I1 Ag1 I1 0.00(2) no . 2_555 2_555
Ag1 I1 Ag1 P1 129.69(3) no . 2_555 2_555
Ag1 I1 Ag1 N1 -107.03(3) no . 2_555 2_555
Ag1 I1 Ag1 I1 0.00(2) no 2_555 . 2_555
Ag1 I1 Ag1 P1 123.40(4) no 2_555 . .
Ag1 I1 Ag1 N1 -104.88(3) no 2_555 . .
Ag1 I1 Cu1 I1 0.00(2) no . 2_555 2_555
Ag1 I1 Cu1 P1 129.69(3) no . 2_555 2_555
Ag1 I1 Cu1 N1 -107.03(3) no . 2_555 2_555
Cu1 I1 Ag1 I1 0.00(2) no 2_555 . 2_555
Cu1 I1 Ag1 P1 123.40(4) no 2_555 . .
Cu1 I1 Ag1 N1 -104.88(3) no 2_555 . .
Ag1 I1 Cu1 I1 0.00(2) no 2_555 . 2_555
Ag1 I1 Cu1 P1 123.40(4) no 2_555 . .
Ag1 I1 Cu1 N1 -104.88(3) no 2_555 . .
Cu1 I1 Ag1 I1 0.00(2) no . 2_555 2_555
Cu1 I1 Ag1 P1 129.69(3) no . 2_555 2_555
Cu1 I1 Ag1 N1 -107.03(3) no . 2_555 2_555
Cu1 I1 Cu1 I1 0.00(2) no . 2_555 2_555
Cu1 I1 Cu1 P1 129.69(3) no . 2_555 2_555
Cu1 I1 Cu1 N1 -107.03(3) no . 2_555 2_555
Cu1 I1 Cu1 I1 0.00(2) no 2_555 . 2_555
Cu1 I1 Cu1 P1 123.40(4) no 2_555 . .
Cu1 I1 Cu1 N1 -104.88(3) no 2_555 . .
I1 Ag1 P1 C6 174.08(7) no . . .
I1 Ag1 P1 C12 -66.26(10) no . . .
I1 Ag1 P1 C18 55.54(11) no . . .
I1 Ag1 N1 C1 -34.4(4) no . . .
I1 Ag1 N1 C5 143.4(4) no . . .
I1 Ag1 P1 C6 -59.04(10) no 2_555 . .
I1 Ag1 P1 C12 60.62(9) no 2_555 . .
I1 Ag1 P1 C18 -177.57(7) no 2_555 . .
I1 Ag1 N1 C1 -150.1(4) no 2_555 . .
I1 Ag1 N1 C5 27.8(4) no 2_555 . .
P1 Ag1 N1 C1 96.5(4) no . . .
P1 Ag1 N1 C5 -85.6(4) no . . .
N1 Ag1 P1 C6 50.44(19) no . . .
N1 Ag1 P1 C12 170.11(17) no . . .
N1 Ag1 P1 C18 -68.09(18) no . . .
I1 Cu1 P1 C6 174.08(7) no . . .
I1 Cu1 P1 C12 -66.26(10) no . . .
I1 Cu1 P1 C18 55.54(11) no . . .
I1 Cu1 N1 C1 -34.4(4) no . . .
I1 Cu1 N1 C5 143.4(4) no . . .
I1 Cu1 P1 C6 -59.04(10) no 2_555 . .
I1 Cu1 P1 C12 60.62(9) no 2_555 . .
I1 Cu1 P1 C18 -177.57(7) no 2_555 . .
I1 Cu1 N1 C1 -150.1(4) no 2_555 . .
I1 Cu1 N1 C5 27.8(4) no 2_555 . .
P1 Cu1 N1 C1 96.5(4) no . . .
P1 Cu1 N1 C5 -85.6(4) no . . .
N1 Cu1 P1 C6 50.44(19) no . . .
N1 Cu1 P1 C12 170.11(17) no . . .
N1 Cu1 P1 C18 -68.09(18) no . . .
Ag1 P1 C6 C7 -43.9(6) no . . .
Ag1 P1 C6 C11 136.3(4) no . . .
Ag1 P1 C12 C13 -26.8(5) no . . .
Ag1 P1 C12 C17 155.2(4) no . . .
Ag1 P1 C18 C19 -52.1(5) no . . .
Ag1 P1 C18 C23 127.4(4) no . . .
Cu1 P1 C6 C7 -43.9(6) no . . .
Cu1 P1 C6 C11 136.3(4) no . . .
Cu1 P1 C12 C13 -26.8(5) no . . .
Cu1 P1 C12 C17 155.2(4) no . . .
Cu1 P1 C18 C19 -52.1(5) no . . .
Cu1 P1 C18 C23 127.4(4) no . . .
C6 P1 C12 C13 97.4(5) no . . .
C6 P1 C12 C17 -80.6(5) no . . .
C12 P1 C6 C7 -171.6(5) no . . .
C12 P1 C6 C11 8.6(6) no . . .
C6 P1 C18 C19 -175.5(4) no . . .
C6 P1 C18 C23 4.0(6) no . . .
C18 P1 C6 C7 82.4(5) no . . .
C18 P1 C6 C11 -97.4(6) no . . .
C12 P1 C18 C19 77.5(5) no . . .
C12 P1 C18 C23 -103.0(5) no . . .
C18 P1 C12 C13 -155.8(5) no . . .
C18 P1 C12 C17 26.1(6) no . . .
Ag1 N1 C1 C2 178.0(4) no . . .
Ag1 N1 C5 C4 -178.4(5) no . . .
Cu1 N1 C1 C2 178.0(4) no . . .
Cu1 N1 C5 C4 -178.4(5) no . . .
C1 N1 C5 C4 -0.5(10) no . . .
C5 N1 C1 C2 0.1(10) no . . .
N1 C1 C2 C3 -0.3(11) no . . .
C1 C2 C3 C3 180.0(6) no . . 2_665
C1 C2 C3 C4 0.8(9) no . . .
C2 C3 C3 C2 180(452227) no . 2_665 2_665
C2 C3 C3 C4 0.8(10) no . 2_665 2_665
C2 C3 C4 C5 -1.1(9) no . . .
C3 C3 C4 C5 179.7(6) no 2_665 . .
C4 C3 C3 C2 -0.8(10) no . 2_665 2_665
C4 C3 C3 C4 -180(448197) no . 2_665 2_665
C3 C4 C5 N1 1.0(12) no . . .
P1 C6 C7 C8 -177.6(4) no . . .
P1 C6 C11 C10 178.5(4) no . . .
C7 C6 C11 C10 -1.3(10) no . . .
C11 C6 C7 C8 2.2(10) no . . .
C6 C7 C8 C9 -1.0(10) no . . .
C7 C8 C9 C10 -1.0(10) no . . .
C8 C9 C10 C11 1.8(11) no . . .
C9 C10 C11 C6 -0.7(10) no . . .
P1 C12 C13 C14 -176.6(4) no . . .
P1 C12 C17 C16 176.6(5) no . . .
C13 C12 C17 C16 -1.4(10) no . . .
C17 C12 C13 C14 1.5(9) no . . .
C12 C13 C14 C15 -0.7(10) no . . .
C13 C14 C15 C16 -0.2(11) no . . .
C14 C15 C16 C17 0.3(11) no . . .
C15 C16 C17 C12 0.6(11) no . . .
P1 C18 C19 C20 -177.9(5) no . . .
P1 C18 C23 C22 179.1(5) no . . .
C19 C18 C23 C22 -1.4(10) no . . .
C23 C18 C19 C20 2.5(10) no . . .
C18 C19 C20 C21 -1.9(12) no . . .
C19 C20 C21 C22 0.1(12) no . . .
C20 C21 C22 C23 1.0(11) no . . .
C21 C22 C23 C18 -0.3(10) no . . .
