#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336744.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_4336744
loop_
_publ_author_name
'Atsushi Kobayashi'
'Kahori Komatsu'
'Hiroki Ohara'
'Waka Kamada'
'Yuko Chishina'
'Kiyoshi Tsuge'
'Ho-Chol Chang'
'Masako Kato'
_publ_contact_author_email       akoba@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Atsushi Kobayashi'
_publ_contact_author_phone       +81-11-706-3819
_publ_section_title
;
 Photo- and Vapor-Controlled Luminescence of Rhombic Dicopper(I) Complexes
 Containing Dimethyl Sulfoxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13188
_journal_page_last               13198
_journal_paper_doi               10.1021/ic402104q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H42 Cu2 I2 O2 P2 S2'
_chemical_formula_sum            'C40 H42 Cu2 I2 O2 P2 S2'
_chemical_formula_weight         1061.74
_space_group_IT_number           2
_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                91.046(3)
_cell_angle_beta                 103.948(3)
_cell_angle_gamma                116.074(3)
_cell_formula_units_Z            1
_cell_length_a                   8.627(3)
_cell_length_b                   9.354(3)
_cell_length_c                   14.551(4)
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1013.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0279P)²+1.1788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                4216
_reflns_number_total             4553
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic402104q_si_002_2.cif
_cod_data_source_block           '__CuI_O'
_cod_original_cell_volume        1013.2(5)
_cod_database_code               4336744
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
I(1) I 0.39588(2) 0.17196(2) 0.469351(12) 0.02135(6) Uani 1.0 2 d .
Cu(1) Cu 0.62891(5) 0.10437(4) 0.59150(2) 0.01983(8) Uani 1.0 2 d .
S(1) S 1.01304(9) 0.25536(8) 0.54783(5) 0.02099(14) Uani 1.0 2 d .
P(1) P 0.62496(9) 0.13202(7) 0.74335(5) 0.01505(13) Uani 1.0 2 d .
O(1) O 0.8785(3) 0.2907(3) 0.58191(17) 0.0307(5) Uani 1.0 2 d .
C(1) C 0.5979(4) 0.3077(3) 0.77440(18) 0.0165(5) Uani 1.0 2 d .
C(2) C 0.6744(4) 0.4396(4) 0.72712(19) 0.0226(6) Uani 1.0 2 d .
C(3) C 0.6548(5) 0.5769(4) 0.7427(2) 0.0273(7) Uani 1.0 2 d .
C(4) C 0.5569(5) 0.5835(4) 0.8042(2) 0.0278(7) Uani 1.0 2 d .
C(5) C 0.4820(4) 0.4544(4) 0.8520(2) 0.0254(6) Uani 1.0 2 d .
C(6) C 0.5027(4) 0.3170(4) 0.83725(19) 0.0209(6) Uani 1.0 2 d .
C(7) C 0.8280(4) 0.1580(3) 0.83338(18) 0.0162(5) Uani 1.0 2 d .
C(8) C 0.9222(4) 0.2815(4) 0.9105(2) 0.0221(6) Uani 1.0 2 d .
C(9) C 1.0779(4) 0.2943(4) 0.9738(2) 0.0277(7) Uani 1.0 2 d .
C(10) C 1.1418(4) 0.1855(4) 0.9612(2) 0.0277(7) Uani 1.0 2 d .
C(11) C 1.0497(4) 0.0621(4) 0.8852(2) 0.0262(6) Uani 1.0 2 d .
C(12) C 0.8933(4) 0.0483(4) 0.8213(2) 0.0223(6) Uani 1.0 2 d .
C(13) C 0.4476(4) -0.0350(3) 0.77788(18) 0.0177(5) Uani 1.0 2 d .
C(14) C 0.2891(4) -0.1292(4) 0.7060(2) 0.0271(7) Uani 1.0 2 d .
C(15) C 0.1498(5) -0.2594(4) 0.7272(3) 0.0357(8) Uani 1.0 2 d .
C(16) C 0.1671(5) -0.2980(4) 0.8191(3) 0.0308(7) Uani 1.0 2 d .
C(17) C 0.3228(4) -0.2060(4) 0.8908(2) 0.0265(6) Uani 1.0 2 d .
C(18) C 0.4629(4) -0.0748(4) 0.87052(19) 0.0214(6) Uani 1.0 2 d .
C(19) C 1.1097(4) 0.1762(4) 0.6428(3) 0.0308(7) Uani 1.0 2 d .
C(20) C 1.2026(4) 0.4476(4) 0.5620(3) 0.0322(7) Uani 1.0 2 d .
H(1) H 0.7400 0.4351 0.6842 0.0271 Uiso 1.0 2 calc R
H(2) H 0.7084 0.6665 0.7112 0.0327 Uiso 1.0 2 calc R
H(3) H 0.5413 0.6766 0.8136 0.0334 Uiso 1.0 2 calc R
H(4) H 0.4165 0.4596 0.8948 0.0304 Uiso 1.0 2 calc R
H(5) H 0.4516 0.2290 0.8703 0.0250 Uiso 1.0 2 calc R
H(6) H 0.8797 0.3572 0.9198 0.0265 Uiso 1.0 2 calc R
H(7) H 1.1412 0.3786 1.0263 0.0332 Uiso 1.0 2 calc R
H(8) H 1.2489 0.1954 1.0047 0.0332 Uiso 1.0 2 calc R
H(9) H 1.0930 -0.0132 0.8766 0.0315 Uiso 1.0 2 calc R
H(10) H 0.8305 -0.0365 0.7690 0.0267 Uiso 1.0 2 calc R
H(11) H 0.2768 -0.1040 0.6425 0.0325 Uiso 1.0 2 calc R
H(12) H 0.0419 -0.3222 0.6783 0.0428 Uiso 1.0 2 calc R
H(13) H 0.0718 -0.3880 0.8329 0.0370 Uiso 1.0 2 calc R
H(14) H 0.3342 -0.2324 0.9540 0.0318 Uiso 1.0 2 calc R
H(15) H 0.5698 -0.0119 0.9200 0.0257 Uiso 1.0 2 calc R
H(16) H 1.2161 0.2644 0.6864 0.0369 Uiso 1.0 2 calc R
H(17) H 1.1444 0.1012 0.6164 0.0369 Uiso 1.0 2 calc R
H(18) H 1.0216 0.1195 0.6778 0.0369 Uiso 1.0 2 calc R
H(19) H 1.1896 0.4957 0.5031 0.0386 Uiso 1.0 2 calc R
H(20) H 1.3124 0.4349 0.5752 0.0386 Uiso 1.0 2 calc R
H(21) H 1.2099 0.5177 0.6154 0.0386 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 0.0033 0.0016
;
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)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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
Cu(1) I(1) Cu(1) 69.340(16) yes . 2_656
I(1) Cu(1) I(1) 110.660(15) yes . 2_656
I(1) Cu(1) P(1) 114.13(4) yes . .
I(1) Cu(1) O(1) 101.46(8) yes . .
I(1) Cu(1) P(1) 114.46(3) yes 2_656 .
I(1) Cu(1) O(1) 108.36(8) yes 2_656 .
P(1) Cu(1) O(1) 106.71(7) yes . .
O(1) S(1) C(19) 105.86(17) yes . .
O(1) S(1) C(20) 104.44(16) yes . .
C(19) S(1) C(20) 97.93(15) yes . .
Cu(1) P(1) C(1) 112.30(9) yes . .
Cu(1) P(1) C(7) 115.61(11) yes . .
Cu(1) P(1) C(13) 116.06(9) yes . .
C(1) P(1) C(7) 104.16(13) yes . .
C(1) P(1) C(13) 104.73(15) yes . .
C(7) P(1) C(13) 102.59(13) yes . .
Cu(1) O(1) S(1) 122.19(14) yes . .
P(1) C(1) C(2) 115.8(3) yes . .
P(1) C(1) C(6) 125.2(2) yes . .
C(2) C(1) C(6) 118.9(3) yes . .
C(1) C(2) C(3) 120.4(4) yes . .
C(2) C(3) C(4) 120.1(3) yes . .
C(3) C(4) C(5) 120.1(4) yes . .
C(4) C(5) C(6) 120.0(4) yes . .
C(1) C(6) C(5) 120.6(3) yes . .
P(1) C(7) C(8) 124.2(3) yes . .
P(1) C(7) C(12) 116.94(18) yes . .
C(8) C(7) C(12) 118.8(3) yes . .
C(7) C(8) C(9) 120.2(4) yes . .
C(8) C(9) C(10) 120.6(3) yes . .
C(9) C(10) C(11) 119.8(3) yes . .
C(10) C(11) C(12) 120.0(4) yes . .
C(7) C(12) C(11) 120.5(3) yes . .
P(1) C(13) C(14) 117.2(2) yes . .
P(1) C(13) C(18) 123.87(17) yes . .
C(14) C(13) C(18) 118.9(3) yes . .
C(13) C(14) C(15) 120.2(3) yes . .
C(14) C(15) C(16) 120.4(3) yes . .
C(15) C(16) C(17) 120.1(3) yes . .
C(16) C(17) C(18) 120.1(3) yes . .
C(13) C(18) C(17) 120.4(3) yes . .
C(1) C(2) H(1) 119.828 no . .
C(3) C(2) H(1) 119.822 no . .
C(2) C(3) H(2) 119.946 no . .
C(4) C(3) H(2) 119.938 no . .
C(3) C(4) H(3) 119.963 no . .
C(5) C(4) H(3) 119.969 no . .
C(4) C(5) H(4) 120.008 no . .
C(6) C(5) H(4) 120.016 no . .
C(1) C(6) H(5) 119.724 no . .
C(5) C(6) H(5) 119.712 no . .
C(7) C(8) H(6) 119.893 no . .
C(9) C(8) H(6) 119.902 no . .
C(8) C(9) H(7) 119.679 no . .
C(10) C(9) H(7) 119.681 no . .
C(9) C(10) H(8) 120.077 no . .
C(11) C(10) H(8) 120.082 no . .
C(10) C(11) H(9) 120.003 no . .
C(12) C(11) H(9) 120.010 no . .
C(7) C(12) H(10) 119.730 no . .
C(11) C(12) H(10) 119.731 no . .
C(13) C(14) H(11) 119.921 no . .
C(15) C(14) H(11) 119.923 no . .
C(14) C(15) H(12) 119.810 no . .
C(16) C(15) H(12) 119.801 no . .
C(15) C(16) H(13) 119.959 no . .
C(17) C(16) H(13) 119.960 no . .
C(16) C(17) H(14) 119.976 no . .
C(18) C(17) H(14) 119.971 no . .
C(13) C(18) H(15) 119.779 no . .
C(17) C(18) H(15) 119.777 no . .
S(1) C(19) H(16) 109.464 no . .
S(1) C(19) H(17) 109.469 no . .
S(1) C(19) H(18) 109.466 no . .
H(16) C(19) H(17) 109.477 no . .
H(16) C(19) H(18) 109.471 no . .
H(17) C(19) H(18) 109.480 no . .
S(1) C(20) H(19) 109.474 no . .
S(1) C(20) H(20) 109.471 no . .
S(1) C(20) H(21) 109.467 no . .
H(19) C(20) H(20) 109.480 no . .
H(19) C(20) H(21) 109.463 no . .
H(20) C(20) H(21) 109.471 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
I(1) Cu(1) 2.6526(7) yes .
I(1) Cu(1) 2.6174(8) yes 2_656
Cu(1) P(1) 2.2301(10) yes .
Cu(1) O(1) 2.133(2) yes .
S(1) O(1) 1.520(3) yes .
S(1) C(19) 1.782(4) yes .
S(1) C(20) 1.786(3) yes .
P(1) C(1) 1.822(4) yes .
P(1) C(7) 1.830(3) yes .
P(1) C(13) 1.825(3) yes .
C(1) C(2) 1.402(4) yes .
C(1) C(6) 1.393(5) yes .
C(2) C(3) 1.389(6) yes .
C(3) C(4) 1.388(6) yes .
C(4) C(5) 1.386(5) yes .
C(5) C(6) 1.393(5) yes .
C(7) C(8) 1.394(4) yes .
C(7) C(12) 1.397(6) yes .
C(8) C(9) 1.388(5) yes .
C(9) C(10) 1.382(6) yes .
C(10) C(11) 1.381(4) yes .
C(11) C(12) 1.393(5) yes .
C(13) C(14) 1.399(4) yes .
C(13) C(18) 1.396(4) yes .
C(14) C(15) 1.389(5) yes .
C(15) C(16) 1.382(5) yes .
C(16) C(17) 1.382(4) yes .
C(17) C(18) 1.391(4) yes .
C(2) H(1) 0.950 no .
C(3) H(2) 0.950 no .
C(4) H(3) 0.950 no .
C(5) H(4) 0.950 no .
C(6) H(5) 0.950 no .
C(8) H(6) 0.950 no .
C(9) H(7) 0.950 no .
C(10) H(8) 0.950 no .
C(11) H(9) 0.950 no .
C(12) H(10) 0.950 no .
C(14) H(11) 0.950 no .
C(15) H(12) 0.950 no .
C(16) H(13) 0.950 no .
C(17) H(14) 0.950 no .
C(18) H(15) 0.950 no .
C(19) H(16) 0.980 no .
C(19) H(17) 0.980 no .
C(19) H(18) 0.980 no .
C(20) H(19) 0.980 no .
C(20) H(20) 0.980 no .
C(20) H(21) 0.980 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
Cu(1) C(2) 3.493(4) no .
C(1) C(4) 2.794(5) no .
C(1) C(8) 3.124(5) no .
C(2) C(5) 2.779(6) no .
C(3) C(6) 2.777(4) no .
C(6) C(13) 3.184(5) no .
C(6) C(18) 3.581(5) no .
C(7) C(10) 2.793(5) no .
C(7) C(18) 3.128(4) no .
C(8) C(11) 2.776(6) no .
C(9) C(12) 2.765(4) no .
C(12) C(13) 3.459(5) no .
C(12) C(19) 3.486(5) no .
C(13) C(16) 2.791(4) no .
C(14) C(17) 2.777(5) no .
C(15) C(18) 2.771(4) no .
O(1) C(20) 3.443(5) no 2_766
C(6) C(19) 3.543(4) no 1_455
C(10) C(11) 3.419(5) no 2_757
C(11) C(10) 3.419(5) no 2_757
C(19) C(6) 3.543(4) no 1_655
C(20) O(1) 3.443(5) no 2_766
I(1) H(10) 3.4422 no 2_656
I(1) H(18) 3.5254 no 2_656
Cu(1) H(1) 2.9878 no .
Cu(1) H(10) 3.3773 no .
Cu(1) H(11) 3.0842 no .
Cu(1) H(18) 3.2552 no .
S(1) H(11) 3.0550 no 2_656
S(1) H(12) 3.3203 no 2_656
P(1) H(1) 2.7911 no .
P(1) H(5) 2.9898 no .
P(1) H(6) 2.9786 no .
P(1) H(10) 2.8158 no .
P(1) H(11) 2.8244 no .
P(1) H(15) 2.9669 no .
O(1) H(1) 2.7696 no .
O(1) H(11) 3.3367 no 2_656
O(1) H(16) 3.0596 no .
O(1) H(17) 3.4215 no .
O(1) H(18) 2.6506 no .
O(1) H(19) 3.0385 no .
O(1) H(20) 3.4038 no .
O(1) H(21) 2.6217 no .
C(1) H(2) 3.2783 no .
C(1) H(4) 3.2752 no .
C(1) H(6) 2.6639 no .
C(2) H(3) 3.2630 no .
C(2) H(5) 3.2671 no .
C(2) H(6) 3.2370 no .
C(3) H(4) 3.2605 no .
C(4) H(1) 3.2620 no .
C(4) H(5) 3.2618 no .
C(5) H(2) 3.2597 no .
C(6) H(1) 3.2662 no .
C(6) H(3) 3.2643 no .
C(6) H(6) 3.0309 no .
C(6) H(15) 3.5521 no .
C(7) H(7) 3.2667 no .
C(7) H(9) 3.2785 no .
C(7) H(15) 2.7189 no .
C(7) H(18) 3.2198 no .
C(8) H(8) 3.2622 no .
C(8) H(10) 3.2616 no .
C(8) H(15) 3.1109 no .
C(9) H(9) 3.2489 no .
C(10) H(6) 3.2603 no .
C(10) H(10) 3.2574 no .
C(11) H(7) 3.2471 no .
C(11) H(18) 3.0459 no .
C(12) H(6) 3.2630 no .
C(12) H(8) 3.2611 no .
C(12) H(15) 3.2791 no .
C(12) H(18) 2.5582 no .
C(13) H(5) 2.7732 no .
C(13) H(10) 3.3428 no .
C(13) H(12) 3.2732 no .
C(13) H(14) 3.2756 no .
C(14) H(5) 3.5877 no .
C(14) H(13) 3.2607 no .
C(14) H(15) 3.2669 no .
C(15) H(14) 3.2514 no .
C(16) H(11) 3.2594 no .
C(16) H(15) 3.2579 no .
C(17) H(12) 3.2505 no .
C(18) H(5) 2.8862 no .
C(18) H(11) 3.2673 no .
C(18) H(13) 3.2605 no .
C(19) H(10) 3.3443 no .
C(19) H(19) 3.5528 no .
C(19) H(20) 2.6608 no .
C(19) H(21) 2.9827 no .
C(20) H(12) 3.4882 no 2_656
C(20) H(16) 2.5327 no .
C(20) H(17) 3.1987 no .
C(20) H(18) 3.4561 no .
H(1) H(2) 2.3355 no .
H(1) H(6) 3.5506 no .
H(2) H(3) 2.3366 no .
H(3) H(4) 2.3356 no .
H(4) H(5) 2.3393 no .
H(5) H(6) 3.2237 no .
H(5) H(15) 2.8921 no .
H(6) H(7) 2.3315 no .
H(6) H(15) 3.3107 no .
H(7) H(8) 2.3281 no .
H(8) H(9) 2.3326 no .
H(9) H(10) 2.3390 no .
H(9) H(18) 3.1989 no .
H(10) H(15) 3.5724 no .
H(10) H(18) 2.3702 no .
H(11) H(12) 2.3353 no .
H(12) H(13) 2.3281 no .
H(12) H(19) 2.8359 no 2_656
H(13) H(14) 2.3312 no .
H(14) H(15) 2.3378 no .
H(16) H(19) 3.4923 no .
H(16) H(20) 2.3306 no .
H(16) H(21) 2.6189 no .
H(17) H(20) 2.9518 no .
H(18) H(20) 3.5625 no .
H(18) H(21) 3.5855 no .
I(1) H(2) 3.1925 no 2_666
I(1) H(17) 3.2783 no 1_455
I(1) H(19) 3.4795 no 2_766
I(1) H(20) 3.3005 no 1_455
S(1) H(17) 3.5835 no 2_756
S(1) H(19) 3.4705 no 2_766
O(1) H(12) 3.3824 no 1_665
O(1) H(19) 2.5768 no 2_766
O(1) H(21) 3.5170 no 2_766
C(1) H(7) 3.5810 no 2_767
C(1) H(16) 3.0708 no 1_455
C(2) H(7) 3.5975 no 2_767
C(2) H(12) 3.2337 no 1_665
C(2) H(13) 3.0378 no 1_665
C(2) H(16) 3.4366 no 1_455
C(2) H(20) 3.3450 no 1_455
C(3) H(7) 3.3201 no 2_767
C(3) H(10) 3.2205 no 1_565
C(3) H(12) 3.4199 no 1_665
C(3) H(13) 3.3827 no 1_665
C(3) H(16) 3.4977 no 1_455
C(3) H(20) 3.0646 no 1_455
C(4) H(7) 3.0084 no 2_767
C(4) H(8) 3.0516 no 2_767
C(4) H(10) 3.4270 no 1_565
C(4) H(16) 3.1879 no 1_455
C(4) H(20) 3.3697 no 1_455
C(4) H(21) 3.3535 no 1_455
C(5) H(4) 3.5637 no 2_667
C(5) H(7) 2.9672 no 2_767
C(5) H(8) 3.5940 no 1_455
C(5) H(8) 3.3463 no 2_767
C(5) H(16) 2.7971 no 1_455
C(6) H(7) 3.2634 no 2_767
C(6) H(8) 3.5370 no 1_455
C(6) H(14) 3.2923 no 2_657
C(6) H(16) 2.7296 no 1_455
C(8) H(7) 3.5936 no 2_767
C(8) H(13) 3.1339 no 1_665
C(8) H(14) 3.1981 no 2_657
C(9) H(4) 3.1553 no 1_655
C(9) H(6) 3.4138 no 2_767
C(9) H(9) 3.4887 no 2_757
C(10) H(3) 3.5073 no 2_767
C(10) H(4) 2.9962 no 1_655
C(10) H(5) 3.1339 no 1_655
C(10) H(9) 3.4409 no 2_757
C(11) H(5) 3.1813 no 1_655
C(11) H(8) 3.4173 no 2_757
C(12) H(2) 3.3786 no 1_545
C(12) H(3) 3.4444 no 1_545
C(12) H(8) 3.5160 no 2_757
C(13) H(3) 3.1572 no 1_545
C(14) H(3) 3.5247 no 1_545
C(14) H(17) 3.0964 no 1_455
C(14) H(21) 3.2459 no 1_445
C(15) H(1) 3.3233 no 1_445
C(15) H(2) 3.5038 no 1_445
C(15) H(9) 3.4050 no 1_455
C(15) H(21) 2.9149 no 1_445
C(16) H(1) 3.4507 no 1_445
C(16) H(3) 3.3592 no 1_545
C(16) H(9) 3.1438 no 1_455
C(16) H(21) 3.5764 no 1_445
C(17) H(3) 2.9694 no 1_545
C(17) H(4) 3.5560 no 1_545
C(17) H(6) 3.5970 no 2_657
C(17) H(8) 3.5973 no 2_757
C(17) H(9) 3.1918 no 1_455
C(17) H(15) 3.0813 no 2_657
C(18) H(3) 2.8517 no 1_545
C(18) H(8) 3.3339 no 2_757
C(18) H(9) 3.5044 no 1_455
C(18) H(14) 3.3158 no 2_657
C(18) H(15) 3.2483 no 2_657
C(19) H(11) 3.5036 no 1_655
C(20) H(19) 3.5603 no 2_766
H(1) C(15) 3.3233 no 1_665
H(1) C(16) 3.4507 no 1_665
H(1) H(12) 2.6201 no 1_665
H(1) H(13) 2.8869 no 1_665
H(1) H(19) 2.9556 no 2_766
H(2) I(1) 3.1925 no 2_666
H(2) C(12) 3.3786 no 1_565
H(2) C(15) 3.5038 no 1_665
H(2) H(9) 3.5955 no 1_565
H(2) H(10) 2.5397 no 1_565
H(2) H(12) 2.9861 no 1_665
H(2) H(13) 3.4620 no 1_665
H(2) H(20) 3.2186 no 1_455
H(3) C(10) 3.5073 no 2_767
H(3) C(12) 3.4444 no 1_565
H(3) C(13) 3.1572 no 1_565
H(3) C(14) 3.5247 no 1_565
H(3) C(16) 3.3592 no 1_565
H(3) C(17) 2.9694 no 1_565
H(3) C(18) 2.8517 no 1_565
H(3) H(7) 3.3777 no 2_767
H(3) H(8) 2.7153 no 2_767
H(3) H(10) 2.9679 no 1_565
H(3) H(14) 3.3359 no 1_565
H(3) H(15) 3.1579 no 1_565
H(3) H(21) 3.2916 no 1_455
H(4) C(5) 3.5637 no 2_667
H(4) C(9) 3.1553 no 1_455
H(4) C(10) 2.9962 no 1_455
H(4) C(17) 3.5560 no 1_565
H(4) H(4) 2.9745 no 2_667
H(4) H(7) 3.2461 no 1_455
H(4) H(7) 3.3044 no 2_767
H(4) H(8) 2.9785 no 1_455
H(4) H(8) 3.2385 no 2_767
H(4) H(14) 3.3987 no 1_565
H(4) H(16) 3.1649 no 1_455
H(5) C(10) 3.1339 no 1_455
H(5) C(11) 3.1813 no 1_455
H(5) H(8) 2.8576 no 1_455
H(5) H(9) 2.9483 no 1_455
H(5) H(14) 2.7601 no 2_657
H(5) H(16) 3.0667 no 1_455
H(6) C(9) 3.4138 no 2_767
H(6) C(17) 3.5970 no 2_657
H(6) H(6) 3.0749 no 2_767
H(6) H(7) 2.6724 no 2_767
H(6) H(13) 2.7699 no 1_665
H(6) H(13) 3.5119 no 2_657
H(6) H(14) 2.8207 no 2_657
H(7) C(1) 3.5810 no 2_767
H(7) C(2) 3.5975 no 2_767
H(7) C(3) 3.3201 no 2_767
H(7) C(4) 3.0084 no 2_767
H(7) C(5) 2.9672 no 2_767
H(7) C(6) 3.2634 no 2_767
H(7) C(8) 3.5936 no 2_767
H(7) H(3) 3.3777 no 2_767
H(7) H(4) 3.2461 no 1_655
H(7) H(4) 3.3044 no 2_767
H(7) H(6) 2.6724 no 2_767
H(7) H(13) 3.0863 no 2_657
H(7) H(14) 3.5748 no 1_665
H(8) C(4) 3.0516 no 2_767
H(8) C(5) 3.5940 no 1_655
H(8) C(5) 3.3463 no 2_767
H(8) C(6) 3.5370 no 1_655
H(8) C(11) 3.4173 no 2_757
H(8) C(12) 3.5160 no 2_757
H(8) C(17) 3.5973 no 2_757
H(8) C(18) 3.3339 no 2_757
H(8) H(3) 2.7153 no 2_767
H(8) H(4) 2.9785 no 1_655
H(8) H(4) 3.2385 no 2_767
H(8) H(5) 2.8576 no 1_655
H(8) H(9) 3.5677 no 2_757
H(8) H(14) 3.3583 no 2_757
H(8) H(15) 2.8631 no 2_757
H(9) C(9) 3.4887 no 2_757
H(9) C(10) 3.4409 no 2_757
H(9) C(15) 3.4050 no 1_655
H(9) C(16) 3.1438 no 1_655
H(9) C(17) 3.1918 no 1_655
H(9) C(18) 3.5044 no 1_655
H(9) H(2) 3.5955 no 1_545
H(9) H(5) 2.9483 no 1_655
H(9) H(8) 3.5677 no 2_757
H(9) H(13) 3.4682 no 1_655
H(9) H(14) 3.5363 no 1_655
H(9) H(15) 3.5352 no 2_757
H(10) C(3) 3.2205 no 1_545
H(10) C(4) 3.4270 no 1_545
H(10) H(2) 2.5397 no 1_545
H(10) H(3) 2.9679 no 1_545
H(11) C(19) 3.5036 no 1_455
H(11) H(17) 2.6230 no 1_455
H(11) H(21) 3.3245 no 1_445
H(12) O(1) 3.3824 no 1_445
H(12) C(2) 3.2337 no 1_445
H(12) C(3) 3.4199 no 1_445
H(12) H(1) 2.6201 no 1_445
H(12) H(2) 2.9861 no 1_445
H(12) H(21) 2.7703 no 1_445
H(13) C(2) 3.0378 no 1_445
H(13) C(3) 3.3827 no 1_445
H(13) C(8) 3.1339 no 1_445
H(13) H(1) 2.8869 no 1_445
H(13) H(2) 3.4620 no 1_445
H(13) H(6) 2.7699 no 1_445
H(13) H(6) 3.5119 no 2_657
H(13) H(7) 3.0863 no 2_657
H(13) H(9) 3.4682 no 1_455
H(14) C(6) 3.2923 no 2_657
H(14) C(8) 3.1981 no 2_657
H(14) C(18) 3.3158 no 2_657
H(14) H(3) 3.3359 no 1_545
H(14) H(4) 3.3987 no 1_545
H(14) H(5) 2.7601 no 2_657
H(14) H(6) 2.8207 no 2_657
H(14) H(7) 3.5748 no 1_445
H(14) H(8) 3.3583 no 2_757
H(14) H(9) 3.5363 no 1_455
H(14) H(15) 2.5916 no 2_657
H(15) C(17) 3.0813 no 2_657
H(15) C(18) 3.2483 no 2_657
H(15) H(3) 3.1579 no 1_545
H(15) H(8) 2.8631 no 2_757
H(15) H(9) 3.5352 no 2_757
H(15) H(14) 2.5916 no 2_657
H(15) H(15) 2.9123 no 2_657
H(16) C(1) 3.0708 no 1_655
H(16) C(2) 3.4366 no 1_655
H(16) C(3) 3.4977 no 1_655
H(16) C(4) 3.1879 no 1_655
H(16) C(5) 2.7971 no 1_655
H(16) C(6) 2.7296 no 1_655
H(16) H(4) 3.1649 no 1_655
H(16) H(5) 3.0667 no 1_655
H(17) I(1) 3.2783 no 1_655
H(17) S(1) 3.5835 no 2_756
H(17) C(14) 3.0964 no 1_655
H(17) H(11) 2.6230 no 1_655
H(17) H(17) 3.5795 no 2_756
H(19) I(1) 3.4795 no 2_766
H(19) S(1) 3.4705 no 2_766
H(19) O(1) 2.5768 no 2_766
H(19) C(20) 3.5603 no 2_766
H(19) H(1) 2.9556 no 2_766
H(19) H(19) 3.2865 no 2_766
H(19) H(21) 3.4074 no 2_766
H(20) I(1) 3.3005 no 1_655
H(20) C(2) 3.3450 no 1_655
H(20) C(3) 3.0646 no 1_655
H(20) C(4) 3.3697 no 1_655
H(20) H(2) 3.2186 no 1_655
H(21) O(1) 3.5170 no 2_766
H(21) C(4) 3.3535 no 1_655
H(21) C(14) 3.2459 no 1_665
H(21) C(15) 2.9149 no 1_665
H(21) C(16) 3.5764 no 1_665
H(21) H(3) 3.2916 no 1_655
H(21) H(11) 3.3245 no 1_665
H(21) H(12) 2.7703 no 1_665
H(21) H(19) 3.4074 no 2_766
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
Cu(1) I(1) Cu(1) I(1) 0.000(13) no . 2_656 2_656
Cu(1) I(1) Cu(1) P(1) -130.66(3) no . 2_656 2_656
Cu(1) I(1) Cu(1) O(1) 110.42(3) no . 2_656 2_656
Cu(1) I(1) Cu(1) I(1) 0.000(14) no 2_656 . 2_656
Cu(1) I(1) Cu(1) P(1) -130.830(18) no 2_656 . .
Cu(1) I(1) Cu(1) O(1) 114.83(3) no 2_656 . .
I(1) Cu(1) P(1) C(1) -39.71(4) no . . .
I(1) Cu(1) P(1) C(7) -159.05(3) no . . .
I(1) Cu(1) P(1) C(13) 80.71(5) no . . .
I(1) Cu(1) O(1) S(1) -118.52(14) no . . .
I(1) Cu(1) P(1) C(1) -168.65(3) no 2_656 . .
I(1) Cu(1) P(1) C(7) 72.01(4) no 2_656 . .
I(1) Cu(1) P(1) C(13) -48.22(6) no 2_656 . .
I(1) Cu(1) O(1) S(1) -1.99(17) no 2_656 . .
P(1) Cu(1) O(1) S(1) 121.73(14) no . . .
O(1) Cu(1) P(1) C(1) 71.49(9) no . . .
O(1) Cu(1) P(1) C(7) -47.84(9) no . . .
O(1) Cu(1) P(1) C(13) -168.08(9) no . . .
C(19) S(1) O(1) Cu(1) -72.81(17) no . . .
C(20) S(1) O(1) Cu(1) -175.59(16) no . . .
Cu(1) P(1) C(1) C(2) -32.33(18) no . . .
Cu(1) P(1) C(1) C(6) 144.99(15) no . . .
Cu(1) P(1) C(7) C(8) 128.56(18) no . . .
Cu(1) P(1) C(7) C(12) -49.63(19) no . . .
Cu(1) P(1) C(13) C(14) -27.1(3) no . . .
Cu(1) P(1) C(13) C(18) 151.7(2) no . . .
C(1) P(1) C(7) C(8) 4.9(3) no . . .
C(1) P(1) C(7) C(12) -173.34(17) no . . .
C(7) P(1) C(1) C(2) 93.50(18) no . . .
C(7) P(1) C(1) C(6) -89.2(2) no . . .
C(1) P(1) C(13) C(14) 97.3(3) no . . .
C(1) P(1) C(13) C(18) -83.9(3) no . . .
C(13) P(1) C(1) C(2) -159.11(15) no . . .
C(13) P(1) C(1) C(6) 18.2(2) no . . .
C(7) P(1) C(13) C(14) -154.2(3) no . . .
C(7) P(1) C(13) C(18) 24.6(3) no . . .
C(13) P(1) C(7) C(8) -104.1(2) no . . .
C(13) P(1) C(7) C(12) 77.7(2) no . . .
P(1) C(1) C(2) C(3) 177.29(15) no . . .
P(1) C(1) C(6) C(5) -176.45(15) no . . .
C(2) C(1) C(6) C(5) 0.8(4) no . . .
C(6) C(1) C(2) C(3) -0.2(4) no . . .
C(1) C(2) C(3) C(4) -0.9(4) no . . .
C(2) C(3) C(4) C(5) 1.5(4) no . . .
C(3) C(4) C(5) C(6) -0.9(4) no . . .
C(4) C(5) C(6) C(1) -0.2(4) no . . .
P(1) C(7) C(8) C(9) -178.18(18) no . . .
P(1) C(7) C(12) C(11) 178.34(18) no . . .
C(8) C(7) C(12) C(11) 0.0(4) no . . .
C(12) C(7) C(8) C(9) -0.0(4) no . . .
C(7) C(8) C(9) C(10) 0.2(5) no . . .
C(8) C(9) C(10) C(11) -0.3(5) no . . .
C(9) C(10) C(11) C(12) 0.3(5) no . . .
C(10) C(11) C(12) C(7) -0.2(5) no . . .
P(1) C(13) C(14) C(15) 179.2(3) no . . .
P(1) C(13) C(18) C(17) -178.8(3) no . . .
C(14) C(13) C(18) C(17) 0.0(6) no . . .
C(18) C(13) C(14) C(15) 0.3(6) no . . .
C(13) C(14) C(15) C(16) -0.7(6) no . . .
C(14) C(15) C(16) C(17) 0.7(7) no . . .
C(15) C(16) C(17) C(18) -0.4(6) no . . .
C(16) C(17) C(18) C(13) 0.0(6) no . . .
