#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:54:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346287.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_4346287
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 Cu2 I2 N2 P2'
_chemical_formula_sum            'C46 H38 Cu2 I2 N2 P2'
_chemical_formula_weight         1061.67
_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                107.238(2)
_cell_angle_beta                 107.1032(15)
_cell_angle_gamma                92.989(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1739(2)
_cell_length_b                   9.3642(4)
_cell_length_c                   13.2335(3)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      3.69
_cell_volume                     1025.61(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0988
_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       -14
_diffrn_reflns_number            11157
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.097
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             522.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0375P)²+2.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3360
_reflns_number_total             3678
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b01224_si_005.cif
_cod_data_source_block           m120CuIbpy
_cod_database_code               4346287
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 -0.18962(4) 0.11218(4) -0.07250(3) 0.02059(15) Uani 1.0 2 d .
Cu1 Cu 0.05767(10) -0.00762(10) -0.10019(7) 0.0216(3) Uani 1.0 2 d .
P1 P 0.01031(17) -0.20339(17) -0.25751(12) 0.0172(4) Uani 1.0 2 d .
N1 N 0.2190(6) 0.1792(6) -0.0655(4) 0.0195(11) Uani 1.0 2 d .
C1 C 0.1817(8) 0.3006(8) -0.0951(5) 0.0247(14) Uani 1.0 2 d .
C2 C 0.2855(8) 0.4274(7) -0.0732(5) 0.0245(14) Uani 1.0 2 d .
C3 C 0.4424(7) 0.4335(7) -0.0137(5) 0.0166(13) Uani 1.0 2 d .
C4 C 0.4804(8) 0.3060(7) 0.0164(5) 0.0249(14) Uani 1.0 2 d .
C5 C 0.3685(8) 0.1861(8) -0.0106(5) 0.0249(14) Uani 1.0 2 d .
C6 C 0.1912(7) -0.2664(7) -0.2736(5) 0.0153(12) Uani 1.0 2 d .
C7 C 0.3112(7) -0.1559(8) -0.2524(5) 0.0252(14) Uani 1.0 2 d .
C8 C 0.4503(7) -0.1922(8) -0.2672(5) 0.0257(15) Uani 1.0 2 d .
C9 C 0.4694(8) -0.3443(8) -0.3016(5) 0.0285(16) Uani 1.0 2 d .
C10 C 0.3495(8) -0.4568(8) -0.3192(6) 0.0300(16) Uani 1.0 2 d .
C11 C 0.2104(7) -0.4182(7) -0.3084(5) 0.0204(13) Uani 1.0 2 d .
C12 C -0.1085(7) -0.3759(7) -0.2769(5) 0.0191(13) Uani 1.0 2 d .
C13 C -0.1192(8) -0.4110(8) -0.1825(6) 0.0249(14) Uani 1.0 2 d .
C14 C -0.2023(8) -0.5472(8) -0.1949(6) 0.0284(16) Uani 1.0 2 d .
C15 C -0.2792(7) -0.6504(8) -0.3005(5) 0.0271(15) Uani 1.0 2 d .
C16 C -0.2714(8) -0.6159(8) -0.3939(6) 0.0275(15) Uani 1.0 2 d .
C17 C -0.1886(7) -0.4834(8) -0.3827(5) 0.0258(15) Uani 1.0 2 d .
C18 C -0.0789(7) -0.1693(7) -0.3901(5) 0.0180(12) Uani 1.0 2 d .
C19 C -0.2138(8) -0.1024(9) -0.4000(6) 0.0370(19) Uani 1.0 2 d .
C20 C -0.2899(10) -0.0812(10) -0.5008(7) 0.044(2) Uani 1.0 2 d .
C21 C -0.2327(10) -0.1197(8) -0.5891(6) 0.041(2) Uani 1.0 2 d .
C22 C -0.0997(8) -0.1835(8) -0.5785(5) 0.0324(16) Uani 1.0 2 d .
C23 C -0.0217(8) -0.2060(8) -0.4792(5) 0.0261(15) Uani 1.0 2 d .
H1 H 0.0764 0.2997 -0.1341 0.0296 Uiso 1.0 2 calc R
H2 H 0.2516 0.5092 -0.0977 0.0293 Uiso 1.0 2 calc R
H4 H 0.5843 0.3026 0.0558 0.0298 Uiso 1.0 2 calc R
H5 H 0.3991 0.1014 0.0113 0.0299 Uiso 1.0 2 calc R
H7 H 0.2989 -0.0526 -0.2271 0.0302 Uiso 1.0 2 calc R
H8 H 0.5313 -0.1147 -0.2540 0.0308 Uiso 1.0 2 calc R
H9 H 0.5632 -0.3711 -0.3130 0.0342 Uiso 1.0 2 calc R
H10 H 0.3639 -0.5600 -0.3386 0.0360 Uiso 1.0 2 calc R
H11 H 0.1273 -0.4953 -0.3247 0.0245 Uiso 1.0 2 calc R
H13 H -0.0693 -0.3409 -0.1098 0.0299 Uiso 1.0 2 calc R
H14 H -0.2066 -0.5700 -0.1304 0.0340 Uiso 1.0 2 calc R
H15 H -0.3362 -0.7431 -0.3086 0.0325 Uiso 1.0 2 calc R
H16 H -0.3242 -0.6853 -0.4665 0.0330 Uiso 1.0 2 calc R
H17 H -0.1847 -0.4629 -0.4481 0.0310 Uiso 1.0 2 calc R
H19 H -0.2523 -0.0721 -0.3389 0.0444 Uiso 1.0 2 calc R
H20 H -0.3831 -0.0393 -0.5090 0.0530 Uiso 1.0 2 calc R
H21 H -0.2849 -0.1023 -0.6569 0.0495 Uiso 1.0 2 calc R
H22 H -0.0612 -0.2122 -0.6397 0.0389 Uiso 1.0 2 calc R
H23 H 0.0719 -0.2470 -0.4719 0.0313 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)
;
Cu Cu -1.9646 0.5888
;
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)
;
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
Cu1 I1 Cu1 70.24(4) yes . 2_555
I1 Cu1 I1 109.76(4) yes . 2_555
I1 Cu1 P1 114.63(5) yes . .
I1 Cu1 N1 103.66(16) yes . .
I1 Cu1 P1 106.38(6) yes 2_555 .
I1 Cu1 N1 101.35(15) yes 2_555 .
P1 Cu1 N1 120.09(17) yes . .
Cu1 P1 C6 110.75(16) yes . .
Cu1 P1 C12 119.5(3) yes . .
Cu1 P1 C18 117.11(19) yes . .
C6 P1 C12 103.6(3) yes . .
C6 P1 C18 102.1(3) yes . .
C12 P1 C18 101.6(3) yes . .
Cu1 N1 C1 122.9(4) yes . .
Cu1 N1 C5 121.6(5) yes . .
C1 N1 C5 115.4(6) yes . .
N1 C1 C2 124.6(6) yes . .
C1 C2 C3 119.1(7) yes . .
C2 C3 C3 121.5(6) yes . 2_665
C2 C3 C4 115.8(6) yes . .
C3 C3 C4 122.7(5) yes 2_665 .
C3 C4 C5 120.2(6) yes . .
N1 C5 C4 124.8(7) yes . .
P1 C6 C7 117.0(5) yes . .
P1 C6 C11 123.6(5) yes . .
C7 C6 C11 119.4(6) yes . .
C6 C7 C8 121.3(7) yes . .
C7 C8 C9 119.2(7) yes . .
C8 C9 C10 119.6(7) yes . .
C9 C10 C11 120.1(7) yes . .
C6 C11 C10 120.3(6) yes . .
P1 C12 C13 119.5(4) yes . .
P1 C12 C17 123.7(6) yes . .
C13 C12 C17 116.8(6) yes . .
C12 C13 C14 120.6(6) yes . .
C13 C14 C15 120.8(8) yes . .
C14 C15 C16 118.9(7) yes . .
C15 C16 C17 120.7(6) yes . .
C12 C17 C16 122.0(7) yes . .
P1 C18 C19 116.7(6) yes . .
P1 C18 C23 124.1(5) yes . .
C19 C18 C23 119.2(7) yes . .
C18 C19 C20 118.9(8) yes . .
C19 C20 C21 121.3(8) yes . .
C20 C21 C22 119.6(7) yes . .
C21 C22 C23 120.4(7) yes . .
C18 C23 C22 120.6(7) yes . .
N1 C1 H1 117.680 no . .
C2 C1 H1 117.674 no . .
C1 C2 H2 120.453 no . .
C3 C2 H2 120.453 no . .
C3 C4 H4 119.891 no . .
C5 C4 H4 119.896 no . .
N1 C5 H5 117.613 no . .
C4 C5 H5 117.606 no . .
C6 C7 H7 119.336 no . .
C8 C7 H7 119.326 no . .
C7 C8 H8 120.414 no . .
C9 C8 H8 120.413 no . .
C8 C9 H9 120.213 no . .
C10 C9 H9 120.212 no . .
C9 C10 H10 119.935 no . .
C11 C10 H10 119.938 no . .
C6 C11 H11 119.843 no . .
C10 C11 H11 119.843 no . .
C12 C13 H13 119.678 no . .
C14 C13 H13 119.674 no . .
C13 C14 H14 119.577 no . .
C15 C14 H14 119.574 no . .
C14 C15 H15 120.530 no . .
C16 C15 H15 120.529 no . .
C15 C16 H16 119.640 no . .
C17 C16 H16 119.640 no . .
C12 C17 H17 118.977 no . .
C16 C17 H17 118.980 no . .
C18 C19 H19 120.567 no . .
C20 C19 H19 120.558 no . .
C19 C20 H20 119.369 no . .
C21 C20 H20 119.362 no . .
C20 C21 H21 120.212 no . .
C22 C21 H21 120.211 no . .
C21 C22 H22 119.828 no . .
C23 C22 H22 119.818 no . .
C18 C23 H23 119.686 no . .
C22 C23 H23 119.682 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 Cu1 2.6552(11) yes .
I1 Cu1 2.7330(11) yes 2_555
Cu1 P1 2.2376(16) yes .
Cu1 N1 2.078(6) yes .
P1 C6 1.839(7) yes .
P1 C12 1.808(7) yes .
P1 C18 1.835(7) yes .
N1 C1 1.337(10) yes .
N1 C5 1.337(8) yes .
C1 C2 1.384(10) yes .
C2 C3 1.412(8) yes .
C3 C3 1.473(8) yes 2_665
C3 C4 1.396(10) yes .
C4 C5 1.367(10) yes .
C6 C7 1.375(9) yes .
C6 C11 1.396(9) yes .
C7 C8 1.391(10) yes .
C8 C9 1.399(10) yes .
C9 C10 1.399(11) yes .
C10 C11 1.380(10) yes .
C12 C13 1.410(11) yes .
C12 C17 1.412(7) yes .
C13 C14 1.392(10) yes .
C14 C15 1.390(8) yes .
C15 C16 1.387(11) yes .
C16 C17 1.366(10) yes .
C18 C19 1.406(10) yes .
C18 C23 1.388(10) yes .
C19 C20 1.388(12) yes .
C20 C21 1.380(13) yes .
C21 C22 1.375(12) yes .
C22 C23 1.382(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
Cu1 C7 3.582(8) no .
N1 C3 2.834(8) no .
C1 C4 2.693(9) no .
C2 C4 2.965(10) no 2_665
C2 C5 2.700(11) no .
C6 C9 2.788(10) no .
C6 C17 3.594(8) no .
C6 C23 3.073(9) no .
C7 C10 2.767(10) no .
C7 C18 3.482(9) no .
C7 C23 3.491(8) no .
C8 C11 2.783(10) no .
C11 C12 3.103(10) no .
C11 C17 3.468(9) no .
C12 C15 2.824(10) no .
C12 C19 3.458(12) no .
C13 C16 2.775(8) no .
C14 C17 2.757(12) no .
C17 C18 3.098(10) no .
C18 C21 2.784(10) no .
C19 C22 2.779(12) no .
C20 C23 2.754(12) no .
C4 C9 3.569(10) no 2_655
C5 C8 3.542(9) no 2_655
C8 C5 3.542(9) no 2_655
C9 C4 3.569(10) no 2_655
C11 C22 3.547(9) no 2_544
C21 C23 3.457(11) no 2_554
C22 C11 3.547(9) no 2_544
C22 C22 3.514(9) no 2_554
C22 C23 3.543(10) no 2_554
C23 C21 3.457(11) no 2_554
C23 C22 3.543(10) no 2_554
I1 H1 3.3572 no .
I1 H5 3.1344 no 2_555
I1 H13 3.0140 no 2_555
I1 H19 3.2914 no .
Cu1 H1 3.0447 no .
Cu1 H5 3.0141 no .
Cu1 H7 3.1244 no .
Cu1 H13 3.2268 no .
Cu1 H13 3.5773 no 2_555
Cu1 H19 3.4399 no .
P1 H7 2.7954 no .
P1 H11 2.9734 no .
P1 H13 2.8719 no .
P1 H17 2.9538 no .
P1 H19 2.8354 no .
P1 H23 2.9694 no .
N1 H2 3.2526 no .
N1 H4 3.2361 no .
N1 H7 2.8564 no .
N1 H13 3.0934 no 2_555
C1 H5 3.1197 no .
C1 H13 3.1043 no 2_555
C1 H14 3.2257 no 2_555
C2 H4 3.2490 no .
C2 H4 2.6554 no 2_665
C2 H14 2.9468 no 2_555
C3 H1 3.2583 no .
C3 H2 2.6982 no 2_665
C3 H4 2.6977 no 2_665
C3 H5 3.2392 no .
C3 H14 3.3508 no 2_555
C4 H2 3.2499 no .
C4 H2 2.6632 no 2_665
C5 H1 3.1201 no .
C5 H7 2.9315 no .
C6 H8 3.2657 no .
C6 H10 3.2649 no .
C6 H17 3.5701 no .
C6 H23 2.5951 no .
C7 H5 3.4338 no .
C7 H9 3.2664 no .
C7 H11 3.2487 no .
C7 H23 2.9278 no .
C8 H10 3.2750 no .
C9 H7 3.2620 no .
C9 H11 3.2651 no .
C10 H8 3.2784 no .
C11 H7 3.2488 no .
C11 H9 3.2648 no .
C11 H17 3.4887 no .
C11 H23 3.0854 no .
C12 H11 2.6394 no .
C12 H14 3.2883 no .
C12 H16 3.2826 no .
C12 H19 3.4120 no .
C13 H11 3.3298 no .
C13 H15 3.2772 no .
C13 H17 3.2651 no .
C14 H16 3.2506 no .
C15 H13 3.2716 no .
C15 H17 3.2428 no .
C16 H11 3.5321 no .
C16 H14 3.2496 no .
C17 H11 2.7881 no .
C17 H13 3.2694 no .
C17 H15 3.2494 no .
C18 H7 3.4163 no .
C18 H17 2.6690 no .
C18 H20 3.2639 no .
C18 H22 3.2609 no .
C19 H17 3.2856 no .
C19 H21 3.2677 no .
C19 H23 3.2687 no .
C20 H22 3.2386 no .
C21 H19 3.2685 no .
C21 H23 3.2454 no .
C22 H20 3.2351 no .
C23 H7 3.5769 no .
C23 H17 2.9611 no .
C23 H19 3.2714 no .
C23 H21 3.2497 no .
H1 H2 2.3074 no .
H1 H13 3.1547 no 2_555
H1 H14 3.4729 no 2_555
H2 H4 2.0810 no 2_665
H2 H14 3.0581 no 2_555
H4 H5 2.2809 no .
H5 H7 2.8876 no .
H7 H8 2.3374 no .
H7 H23 3.2073 no .
H8 H9 2.3575 no .
H9 H10 2.3513 no .
H10 H11 2.3279 no .
H11 H17 2.9298 no .
H11 H23 3.4184 no .
H13 H14 2.3308 no .
H14 H15 2.3415 no .
H15 H16 2.3390 no .
H16 H17 2.2960 no .
H17 H23 3.1700 no .
H19 H20 2.3374 no .
H20 H21 2.3237 no .
H21 H22 2.3254 no .
H22 H23 2.3247 no .
I1 H4 3.3212 no 1_455
I1 H8 3.1029 no 1_455
I1 H14 3.2860 no 1_565
C1 H22 3.1811 no 2_554
C2 H11 3.5225 no 1_565
C5 H5 3.5204 no 2_655
C6 H2 3.5206 no 1_545
C6 H4 3.1336 no 2_655
C7 H4 3.2188 no 2_655
C7 H5 3.3776 no 2_655
C7 H21 2.9926 no 2_554
C8 H4 3.3452 no 2_655
C8 H5 3.0847 no 2_655
C8 H16 3.1853 no 2_544
C8 H19 3.3831 no 1_655
C8 H21 3.4787 no 2_554
C9 H4 3.3440 no 2_655
C9 H16 3.0674 no 2_544
C9 H17 3.4542 no 2_544
C10 H2 3.4011 no 1_545
C10 H4 3.2063 no 2_655
C10 H16 3.4278 no 2_544
C10 H17 2.8476 no 2_544
C11 H2 2.9840 no 1_545
C11 H4 3.1352 no 2_655
C11 H17 3.0139 no 2_544
C11 H22 3.4444 no 2_544
C12 H9 2.9119 no 1_455
C13 H1 3.4396 no 1_545
C13 H2 3.4511 no 1_545
C13 H9 3.0235 no 1_455
C14 H1 3.0157 no 1_545
C14 H9 3.1154 no 1_455
C15 H1 3.5004 no 1_545
C15 H9 3.0767 no 1_455
C15 H10 3.3560 no 1_455
C16 H9 2.9271 no 1_455
C16 H22 3.4981 no 2_544
C16 H23 2.9923 no 2_544
C17 H9 2.8374 no 1_455
C17 H23 3.1360 no 2_544
C18 H22 3.5997 no 2_554
C19 H8 3.4607 no 1_455
C19 H15 3.5812 no 1_565
C19 H22 3.5843 no 2_554
C20 H10 3.3095 no 2_544
C20 H15 3.5601 no 1_565
C20 H15 3.5640 no 2_444
C20 H20 3.2833 no 2_454
C21 H7 3.2316 no 2_554
C21 H10 2.9336 no 2_544
C21 H23 3.4274 no 2_554
C22 H10 3.0192 no 2_544
C22 H11 2.8634 no 2_544
C23 H10 3.4883 no 2_544
C23 H11 3.0711 no 2_544
C23 H16 3.5873 no 2_544
C23 H21 3.5475 no 2_554
H1 C13 3.4396 no 1_565
H1 C14 3.0157 no 1_565
H1 C15 3.5004 no 1_565
H1 H14 2.9318 no 1_565
H1 H22 2.8184 no 2_554
H2 C6 3.5206 no 1_565
H2 C10 3.4011 no 1_565
H2 C11 2.9840 no 1_565
H2 C13 3.4511 no 1_565
H2 H10 3.5241 no 1_565
H2 H11 2.8687 no 1_565
H2 H13 3.3090 no 1_565
H4 I1 3.3212 no 1_655
H4 C6 3.1336 no 2_655
H4 C7 3.2188 no 2_655
H4 C8 3.3452 no 2_655
H4 C9 3.3440 no 2_655
H4 C10 3.2063 no 2_655
H4 C11 3.1352 no 2_655
H5 C5 3.5204 no 2_655
H5 C7 3.3776 no 2_655
H5 C8 3.0847 no 2_655
H5 H5 2.7356 no 2_655
H5 H7 3.5063 no 2_655
H5 H8 3.0477 no 2_655
H7 C21 3.2316 no 2_554
H7 H5 3.5063 no 2_655
H7 H21 2.3871 no 2_554
H8 I1 3.1029 no 1_655
H8 C19 3.4607 no 1_655
H8 H5 3.0477 no 2_655
H8 H16 3.4913 no 2_544
H8 H19 2.6183 no 1_655
H8 H21 3.3104 no 2_554
H9 C12 2.9119 no 1_655
H9 C13 3.0235 no 1_655
H9 C14 3.1154 no 1_655
H9 C15 3.0767 no 1_655
H9 C16 2.9271 no 1_655
H9 C17 2.8374 no 1_655
H9 H13 3.5769 no 1_655
H9 H16 3.4431 no 1_655
H9 H16 3.2978 no 2_544
H9 H17 3.3181 no 1_655
H9 H19 3.3520 no 1_655
H10 C15 3.3560 no 1_655
H10 C20 3.3095 no 2_544
H10 C21 2.9336 no 2_544
H10 C22 3.0192 no 2_544
H10 C23 3.4883 no 2_544
H10 H2 3.5241 no 1_545
H10 H15 3.3046 no 1_655
H10 H17 2.8954 no 2_544
H10 H21 3.1866 no 2_544
H10 H22 3.3005 no 2_544
H11 C2 3.5225 no 1_545
H11 C22 2.8634 no 2_544
H11 C23 3.0711 no 2_544
H11 H2 2.8687 no 1_545
H11 H17 3.1192 no 2_544
H11 H22 2.6427 no 2_544
H11 H23 3.0339 no 2_544
H13 H2 3.3090 no 1_545
H13 H9 3.5769 no 1_455
H14 I1 3.2860 no 1_545
H14 H1 2.9318 no 1_545
H15 C19 3.5812 no 1_545
H15 C20 3.5601 no 1_545
H15 C20 3.5640 no 2_444
H15 H10 3.3046 no 1_455
H15 H19 3.1538 no 1_545
H15 H20 3.1237 no 1_545
H15 H20 3.0811 no 2_444
H15 H21 3.5405 no 2_444
H16 C8 3.1853 no 2_544
H16 C9 3.0674 no 2_544
H16 C10 3.4278 no 2_544
H16 C23 3.5873 no 2_544
H16 H8 3.4913 no 2_544
H16 H9 3.4431 no 1_455
H16 H9 3.2978 no 2_544
H16 H20 3.1825 no 1_545
H16 H20 3.4979 no 2_444
H16 H23 2.7165 no 2_544
H17 C9 3.4542 no 2_544
H17 C10 2.8476 no 2_544
H17 C11 3.0139 no 2_544
H17 H9 3.3181 no 1_455
H17 H10 2.8954 no 2_544
H17 H11 3.1192 no 2_544
H17 H23 2.9673 no 2_544
H19 C8 3.3831 no 1_455
H19 H8 2.6183 no 1_455
H19 H9 3.3520 no 1_455
H19 H15 3.1538 no 1_565
H20 C20 3.2833 no 2_454
H20 H15 3.1237 no 1_565
H20 H15 3.0811 no 2_444
H20 H16 3.1825 no 1_565
H20 H16 3.4979 no 2_444
H20 H20 2.3573 no 2_454
H21 C7 2.9926 no 2_554
H21 C8 3.4787 no 2_554
H21 C23 3.5475 no 2_554
H21 H7 2.3871 no 2_554
H21 H8 3.3104 no 2_554
H21 H10 3.1866 no 2_544
H21 H15 3.5405 no 2_444
H21 H23 3.3901 no 2_554
H22 C1 3.1811 no 2_554
H22 C11 3.4444 no 2_544
H22 C16 3.4981 no 2_544
H22 C18 3.5997 no 2_554
H22 C19 3.5843 no 2_554
H22 H1 2.8184 no 2_554
H22 H10 3.3005 no 2_544
H22 H11 2.6427 no 2_544
H23 C16 2.9923 no 2_544
H23 C17 3.1360 no 2_544
H23 C21 3.4274 no 2_554
H23 H11 3.0339 no 2_544
H23 H16 2.7165 no 2_544
H23 H17 2.9673 no 2_544
H23 H21 3.3901 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
Cu1 I1 Cu1 I1 0.00(3) no . 2_555 2_555
Cu1 I1 Cu1 P1 124.55(4) no . 2_555 2_555
Cu1 I1 Cu1 N1 -109.14(4) no . 2_555 2_555
Cu1 I1 Cu1 I1 0.00(3) no 2_555 . 2_555
Cu1 I1 Cu1 P1 119.63(5) no 2_555 . .
Cu1 I1 Cu1 N1 -107.60(4) no 2_555 . .
I1 Cu1 P1 C6 175.17(7) no . . .
I1 Cu1 P1 C12 -64.57(11) no . . .
I1 Cu1 P1 C18 58.68(11) no . . .
I1 Cu1 N1 C1 -37.4(4) no . . .
I1 Cu1 N1 C5 142.0(4) no . . .
I1 Cu1 P1 C6 -63.34(10) no 2_555 . .
I1 Cu1 P1 C12 56.92(10) no 2_555 . .
I1 Cu1 P1 C18 -179.83(7) no 2_555 . .
I1 Cu1 N1 C1 -151.2(4) no 2_555 . .
I1 Cu1 N1 C5 28.2(4) no 2_555 . .
P1 Cu1 N1 C1 92.1(4) no . . .
P1 Cu1 N1 C5 -88.5(4) no . . .
N1 Cu1 P1 C6 50.7(2) no . . .
N1 Cu1 P1 C12 170.97(19) no . . .
N1 Cu1 P1 C18 -65.8(2) no . . .
Cu1 P1 C6 C7 -44.6(5) no . . .
Cu1 P1 C6 C11 137.1(4) no . . .
Cu1 P1 C12 C13 -25.2(6) no . . .
Cu1 P1 C12 C17 157.3(4) no . . .
Cu1 P1 C18 C19 -51.8(5) no . . .
Cu1 P1 C18 C23 128.5(4) no . . .
C6 P1 C12 C13 98.6(5) no . . .
C6 P1 C12 C17 -78.9(5) no . . .
C12 P1 C6 C7 -173.9(4) no . . .
C12 P1 C6 C11 7.8(5) no . . .
C6 P1 C18 C19 -173.0(4) no . . .
C6 P1 C18 C23 7.4(5) no . . .
C18 P1 C6 C7 80.8(4) no . . .
C18 P1 C6 C11 -97.5(5) no . . .
C12 P1 C18 C19 80.2(4) no . . .
C12 P1 C18 C23 -99.5(5) no . . .
C18 P1 C12 C13 -155.8(5) no . . .
C18 P1 C12 C17 26.8(6) no . . .
Cu1 N1 C1 C2 179.7(4) no . . .
Cu1 N1 C5 C4 -179.0(4) no . . .
C1 N1 C5 C4 0.4(10) no . . .
C5 N1 C1 C2 0.3(9) no . . .
N1 C1 C2 C3 -1.1(10) no . . .
C1 C2 C3 C3 -178.9(6) no . . 2_665
C1 C2 C3 C4 1.3(9) no . . .
C2 C3 C3 C2 -180(472177) no . 2_665 2_665
C2 C3 C3 C4 0.2(9) no . 2_665 2_665
C2 C3 C4 C5 -0.7(9) no . . .
C3 C3 C4 C5 179.5(5) no 2_665 . .
C4 C3 C3 C2 -0.2(9) no . 2_665 2_665
C4 C3 C3 C4 180(473561) no . 2_665 2_665
C3 C4 C5 N1 -0.2(11) no . . .
P1 C6 C7 C8 -177.0(4) no . . .
P1 C6 C11 C10 179.6(4) no . . .
C7 C6 C11 C10 1.3(9) no . . .
C11 C6 C7 C8 1.4(9) no . . .
C6 C7 C8 C9 -1.6(10) no . . .
C7 C8 C9 C10 -0.8(9) no . . .
C8 C9 C10 C11 3.4(10) no . . .
C9 C10 C11 C6 -3.7(10) no . . .
P1 C12 C13 C14 -176.1(4) no . . .
P1 C12 C17 C16 176.8(5) no . . .
C13 C12 C17 C16 -0.7(10) no . . .
C17 C12 C13 C14 1.5(9) no . . .
C12 C13 C14 C15 -1.3(11) no . . .
C13 C14 C15 C16 0.3(11) no . . .
C14 C15 C16 C17 0.5(10) no . . .
C15 C16 C17 C12 -0.3(10) no . . .
P1 C18 C19 C20 -176.8(5) no . . .
P1 C18 C23 C22 176.8(4) no . . .
C19 C18 C23 C22 -2.9(9) no . . .
C23 C18 C19 C20 2.9(9) no . . .
C18 C19 C20 C21 -2.2(11) no . . .
C19 C20 C21 C22 1.5(11) no . . .
C20 C21 C22 C23 -1.4(11) no . . .
C21 C22 C23 C18 2.1(10) no . . .
