# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full CrystEngComm
_journal_coden_cambridge 1350
#TrackingRef '- Cu4I6_comb.cif'
_audit_update_record
;
2010-11-23 # Formatted by publCIF
;
#=======================================================================
_audit_creation_method 'Jana2000 Version : 08/11/2007'
# 1. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes ?
_journal_techeditor_code ?
_journal_paper_category ?
_journal_techeditor_notes ?
_journal_coden_ASTM ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#=======================================================================
# 2. SUBMISSION DETAILS
_publ_contact_author_name 'Ehsan Jalilian'
_publ_contact_author_address
; Dep. of Material and Enviromental Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
_publ_contact_author_email ehsan.jalilian@mmk.su.se
_publ_contact_author_fax '+46 8 15 21 87'
_publ_contact_author_phone '+46 8 16 12 58'
_publ_requested_category ?
_publ_contact_letter ?
#=======================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Luminescence properties of the Cu~4~I~6~^2-^ cluster solvates
;
_publ_section_title_footnote .
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
E.Jalilian
;
Department of Material and Enviromental Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
.
R.Liao
;
Department of Organic Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
.
F.Himo
;
Department of Organic Chemistry
Arrhenius Laboratory, Stockholm University
106 91 Stockholm
Sweden
;
.
H.Brismar
;
Royal Inst Technol KTH, AlbaNova Univ Ctr
Department of Cell Phys
106 91 Stockholm
Sweden
;
.
F.Laurell
;
Royal Inst Technol KTH,
106 91 Stockholm
Sweden
;
.
S.Lidin
;
Polymer and Materials Chemistry
Lund University
221 00 Lund
Sweden
;
.
#=======================================================================
# 4. TEXT
_publ_section_synopsis .
_publ_section_abstract
;
(type here to add abstract)
;
_publ_section_comment
;
(type here to add)
;
_publ_section_introduction ?
_publ_section_experimental ?
_publ_section_exptl_prep
;
Tetraphenylphosphonium iodide, iodine and copper was mixed and heated in
anhydrous acetone under nitrogen flow. When the solution became pale yellow
the mixture was filtered and the cooled solution produced yellow and green
crystals.
;
_publ_section_exptl_refinement
;
The structures were solved by charge-flipping, that produced the I, Cu and P
positions, and a mayorpart of the C positions. Subsequently the remaining C
positions as well as the O position were found using difference Fourier
analysis. The hydrogen atoms were located by geometrical methods. All
non-hydrogen positions were refined using full matrix least squares. C
positions in the phenyl groups were constrained to form four identical
units.Hydrogen positions were refined in a riding model.
;
_publ_section_exptl_solution ?
_publ_section_discussion ?
_publ_section_acknowledgements
;
Financial support from the Swedish Research Council is gratefully acknowledged
;
_publ_section_references
;
Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129--153.
Brandenburg, K. (1999). DIAMOND. Version. 2.1c. Crystal Impact GbR,
Bonn, Germany.
Oszlanyi, G. & Suto, A. (2004). Acta Crystallographica Section B-Structural
Science,A 60, p. 134--141.
Oxford Diffraction (2008). CrysAlis CCD. & CrysAlis RED. Version
1.71.32.15. Oxford Diffraction Ltd., Yarnton, England.
Petricek, V., Dusek, M. & Palatinus, L. (2000). Jana2000. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.
;
_publ_section_figure_captions
;
;
_publ_section_table_legends ?
#=======================================================================
data_(I)
_database_code_depnum_ccdc_archive 'CCDC 814686'
#TrackingRef '- Cu4I6_comb.cif'
# crystal type (I), Yellow
#=======================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) hexa-\m~2~-iodido-tetra copper(I) acetone
monosolvate
;
_chemical_name_common
;
Bis(tetraphenylphosphonium) hexa-mu!2$-iodido-tetra copper(i)
acetone monosolvate
;
_chemical_formula_moiety '2(C24 H20 P), Cu4 I6, C3 H6 O)'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'C51 H46 Cu4 I6 O1 P2'
_chemical_formula_weight 1752.5
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.0794(2)
_cell_length_b 11.1586(2)
_cell_length_c 11.8673(2)
_cell_angle_alpha 82.4220(17)
_cell_angle_beta 88.3512(17)
_cell_angle_gamma 88.9145(14)
_cell_volume 1453.58(4)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 18496
_cell_measurement_theta_min 3.6810
_cell_measurement_theta_max 33.0660
_cell_measurement_temperature 100
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn 2.0014
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 823
_exptl_absorpt_coefficient_mu 4.717
_exptl_crystal_description sheet
_exptl_crystal_size_max 0.2811
_exptl_crystal_size_mid 0.2582
_exptl_crystal_size_min 0.0714
_exptl_crystal_size_rad 0.2582
_exptl_crystal_colour Yellow
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
'CrysAlis RED (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min 0.280
_exptl_absorpt_correction_T_max 0.714
#=======================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details ?
_diffrn_ambient_temperature 100
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method '\w scans at diffrent \f'
_diffrn_reflns_number 51193
_diffrn_reflns_theta_min 2.92
_diffrn_reflns_theta_max 30.65
_diffrn_reflns_theta_full 29.90
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents 0
_diffrn_reflns_av_sigmaI/netI 0.0968
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_reduction_process ?
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
#=======================================================================
# 8. REFINEMENT DATA
_refine_special_details
; ?
;
_reflns_number_total 8360
_reflns_number_gt 2658
_reflns_threshold_expression I>3\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0812
_refine_ls_R_factor_all 0.1576
_refine_ls_wR_factor_ref 0.1008
_refine_ls_goodness_of_fit_ref 1.20
_refine_ls_goodness_of_fit_gt 1.79
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 8360
_refine_ls_number_parameters 306
_refine_ls_number_restraints 0
_refine_ls_number_constraints 100
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_hydrogen_treatment constr
_refine_ls_shift/su_max 0.0347
_refine_ls_shift/su_mean 0.0017
_refine_diff_density_max 0.75
_refine_diff_density_min -0.99
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef 3900(200)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 13.338
3.5828 7.1676 0.247 5.6158 11.3966 1.6735 64.812599 1.191
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 20.1472
4.347 18.9949 0.3814 7.5138 27.766001 2.2735 66.877602 4.0712
P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.4345
1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31
20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 0.493002
10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038
O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485
13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution 'Superflip (Oszlanyi & Suto, 2004)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics 'Diamond (Brandenburg, 1999)'
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
#=======================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.22113(5) -0.18109(5) 0.02680(5) Uani 0.0626(2) 2 1 d . . .
I2 I 0.17347(6) 0.21355(5) -0.04697(5) Uani 0.0696(2) 2 1 d . . .
I3 I 0.00062(6) 0.03209(6) 0.25569(5) Uani 0.0746(3) 2 1 d . . .
Cu1 Cu -0.01306(18) 0.12889(16) 0.05583(15) Uani 0.0556(7) 2 0.5 d . . .
Cu2 Cu 0.12933(19) -0.00132(17) -0.08762(16) Uani 0.0590(7) 2 0.5 d . . .
Cu3 Cu 0.12045(19) 0.01963(17) 0.07475(16) Uani 0.0602(7) 2 0.5 d . . .
Cu4 Cu -0.0177(2) 0.11405(17) -0.10347(16) Uani 0.0626(8) 2 0.5 d . . .
P1 P 0.48928(17) 0.73594(15) 0.62918(14) Uani 0.0398(6) 2 1 d . . .
Oaca O -0.0223(11) 0.5054(10) 0.3167(9) Uiso 0.069(3) 2 0.5 d . . .
C1aca C 0.0158(10) 0.4611(8) 0.2411(8) Uiso 0.022(2) 2 0.5 d . . .
C2aca C -0.0601(18) 0.4222(17) 0.1725(14) Uiso 0.076(5) 2 0.5 d . . .
C3aca C 0.134(2) 0.454(2) 0.215(2) Uiso 0.111(7) 2 0.5 d . . .
C1a C 0.3684(7) 0.7380(6) 0.5348(5) Uani 0.042(2) 2 1 d . . .
C2a C 0.3670(7) 0.8216(6) 0.4401(5) Uani 0.053(3) 2 1 d . . .
C3a C 0.2772(8) 0.8251(8) 0.3659(6) Uani 0.065(3) 2 1 d . . .
C4a C 0.1860(8) 0.7445(8) 0.3828(7) Uani 0.070(4) 2 1 d . . .
C5a C 0.1846(8) 0.6614(8) 0.4759(7) Uani 0.074(4) 2 1 d . . .
C6a C 0.2733(7) 0.6594(7) 0.5520(6) Uani 0.058(3) 2 1 d . . .
C1b C 0.4765(7) 0.8585(6) 0.7101(5) Uani 0.044(2) 2 1 d . . .
C2b C 0.3865(7) 0.9458(6) 0.6906(6) Uani 0.053(3) 2 1 d . . .
C3b C 0.3815(8) 1.0383(7) 0.7530(7) Uani 0.061(3) 2 1 d . . .
C4b C 0.4648(9) 1.0489(7) 0.8342(7) Uani 0.067(4) 2 1 d . . .
C5b C 0.5533(8) 0.9614(7) 0.8567(6) Uani 0.062(3) 2 1 d . . .
C6b C 0.5597(7) 0.8675(7) 0.7936(5) Uani 0.053(3) 2 1 d . . .
C1c C 0.6257(6) 0.7404(6) 0.5459(5) Uani 0.043(2) 2 1 d . . .
C2c C 0.6359(7) 0.6706(6) 0.4591(6) Uani 0.052(3) 2 1 d . . .
C3c C 0.7370(8) 0.6724(7) 0.3912(7) Uani 0.062(3) 2 1 d . . .
C4c C 0.8293(9) 0.7431(9) 0.4104(7) Uani 0.075(4) 2 1 d . . .
C5c C 0.8228(8) 0.8136(10) 0.4942(8) Uani 0.088(4) 2 1 d . . .
C6c C 0.7189(7) 0.8154(7) 0.5632(6) Uani 0.061(3) 2 1 d . . .
C1d C 0.4852(7) 0.6039(6) 0.7261(5) Uani 0.043(2) 2 1 d . . .
C2d C 0.4039(7) 0.5987(7) 0.8159(6) Uani 0.053(3) 2 1 d . . .
C3d C 0.3968(8) 0.4965(7) 0.8894(6) Uani 0.066(3) 2 1 d . . .
C4d C 0.4695(9) 0.4007(7) 0.8739(7) Uani 0.064(3) 2 1 d . . .
C5d C 0.5484(9) 0.4038(7) 0.7884(7) Uani 0.068(3) 2 1 d . . .
C6d C 0.5577(7) 0.5056(6) 0.7120(6) Uani 0.052(3) 2 1 d . . .
H1c2aca H -0.049934 0.466141 0.097783 Uiso 0.0915 2 0.5 d . . .
H2c2aca H -0.045144 0.33764 0.16928 Uiso 0.0915 2 0.5 d . . .
H3c2aca H -0.141081 0.433891 0.200321 Uiso 0.0915 2 0.5 d . . .
H1c3aca H 0.154527 0.516464 0.154096 Uiso 0.1336 2 0.5 d . . .
H2c3aca H 0.18032 0.462577 0.280024 Uiso 0.1336 2 0.5 d . . .
H3c3aca H 0.152222 0.376238 0.190378 Uiso 0.1336 2 0.5 d . . .
H1c2a H 0.43112 0.87882 0.426208 Uiso 0.064 2 1 d . . .
H1c3a H 0.277506 0.885322 0.300099 Uiso 0.0777 2 1 d . . .
H1c4a H 0.122972 0.746831 0.328725 Uiso 0.0838 2 1 d . . .
H1c5a H 0.120847 0.603677 0.488242 Uiso 0.0889 2 1 d . . .
H1c6a H 0.26994 0.601913 0.619694 Uiso 0.0692 2 1 d . . .
H1c2b H 0.32828 0.940506 0.633187 Uiso 0.063 2 1 d . . .
H1c3b H 0.318163 1.098044 0.740399 Uiso 0.0734 2 1 d . . .
H1c4b H 0.461439 1.117404 0.875396 Uiso 0.0803 2 1 d . . .
H1c5b H 0.609601 0.966394 0.91583 Uiso 0.074 2 1 d . . .
H1c6b H 0.622419 0.807126 0.807106 Uiso 0.0635 2 1 d . . .
H1c2c H 0.57042 0.619484 0.44602 Uiso 0.063 2 1 d . . .
H1c3c H 0.742398 0.623822 0.330212 Uiso 0.0748 2 1 d . . .
H1c4c H 0.901328 0.743191 0.363385 Uiso 0.0896 2 1 d . . .
H1c5c H 0.889941 0.862979 0.50643 Uiso 0.1058 2 1 d . . .
H1c6c H 0.712451 0.867529 0.621372 Uiso 0.0738 2 1 d . . .
H1c2d H 0.352848 0.667086 0.826053 Uiso 0.0639 2 1 d . . .
H1c3d H 0.340305 0.491354 0.952694 Uiso 0.0788 2 1 d . . .
H1c4d H 0.46342 0.328232 0.927024 Uiso 0.0764 2 1 d . . .
H1c5d H 0.598944 0.334544 0.780031 Uiso 0.081 2 1 d . . .
H1c6d H 0.614308 0.50863 0.648983 Uiso 0.0619 2 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0547(4) 0.0609(3) 0.0718(4) 0.0078(3) -0.0129(3) -0.0058(3)
I2 I 0.0612(4) 0.0551(3) 0.0922(4) -0.0124(3) 0.0154(3) -0.0110(3)
I3 I 0.0867(5) 0.0876(4) 0.0492(3) -0.0018(3) -0.0094(3) -0.0062(3)
Cu1 Cu 0.0532(14) 0.0534(10) 0.0602(11) -0.0031(9) -0.0055(9) -0.0065(9)
Cu2 Cu 0.0562(14) 0.0580(11) 0.0620(11) -0.0016(9) -0.0020(9) -0.0041(9)
Cu3 Cu 0.0534(14) 0.0607(12) 0.0669(12) -0.0033(10) -0.0115(10) -0.0075(9)
Cu4 Cu 0.0655(16) 0.0597(12) 0.0601(12) 0.0026(10) -0.0053(10) 0.0021(9)
P1 P 0.0377(12) 0.0395(9) 0.0422(9) -0.0018(8) -0.0022(8) -0.0050(7)
C1a C 0.041(5) 0.045(4) 0.039(4) 0.001(3) 0.003(3) 0.001(3)
C2a C 0.050(6) 0.056(4) 0.051(4) -0.012(4) -0.011(4) 0.008(3)
C3a C 0.055(6) 0.084(6) 0.051(5) -0.007(5) -0.007(4) 0.012(4)
C4a C 0.052(6) 0.089(6) 0.065(5) -0.002(5) -0.011(4) 0.006(5)
C5a C 0.055(6) 0.090(6) 0.074(6) -0.033(5) -0.009(5) 0.008(5)
C6a C 0.051(6) 0.065(5) 0.053(4) -0.020(4) -0.005(4) 0.011(4)
C1b C 0.045(5) 0.041(4) 0.044(4) -0.007(3) 0.003(3) 0.000(3)
C2b C 0.051(6) 0.046(4) 0.057(4) 0.005(4) 0.004(4) 0.002(4)
C3b C 0.069(7) 0.047(5) 0.066(5) 0.007(4) 0.006(5) -0.004(4)
C4b C 0.082(7) 0.043(4) 0.076(6) -0.012(5) 0.032(5) -0.014(4)
C5b C 0.069(7) 0.071(5) 0.049(4) -0.022(5) 0.011(4) -0.023(4)
C6b C 0.053(6) 0.060(5) 0.049(4) 0.005(4) -0.002(4) -0.018(4)
C1c C 0.038(5) 0.048(4) 0.044(4) -0.003(3) -0.003(3) -0.002(3)
C2c C 0.050(6) 0.052(4) 0.056(4) -0.003(4) 0.004(4) -0.010(4)
C3c C 0.061(7) 0.062(5) 0.062(5) 0.007(4) 0.010(4) -0.006(4)
C4c C 0.062(7) 0.099(7) 0.063(5) -0.004(5) 0.016(5) -0.016(5)
C5c C 0.049(7) 0.123(8) 0.093(7) -0.040(6) 0.012(5) -0.016(6)
C6c C 0.049(6) 0.075(5) 0.063(5) -0.018(4) 0.002(4) -0.016(4)
C1d C 0.042(5) 0.045(4) 0.043(4) -0.001(3) -0.009(3) -0.005(3)
C2d C 0.058(6) 0.048(4) 0.051(4) 0.001(4) 0.004(4) -0.002(3)
C3d C 0.070(7) 0.073(6) 0.051(5) -0.015(5) 0.001(4) 0.006(4)
C4d C 0.079(7) 0.050(5) 0.060(5) -0.006(4) -0.011(5) 0.002(4)
C5d C 0.084(7) 0.046(5) 0.070(5) 0.011(4) -0.009(5) 0.003(4)
C6d C 0.048(5) 0.052(4) 0.053(4) 0.007(4) -0.005(4) -0.001(4)
#=======================================================================
# 10. MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . 2_555 2.558(2) no
I1 Cu2 . . 2.4871(19) no
I1 Cu3 . . 2.606(2) no
I1 Cu4 . 2_555 2.543(2) no
I2 Cu1 . . 2.505(2) no
I2 Cu2 . . 2.566(2) no
I2 Cu3 . . 2.5078(19) no
I2 Cu4 . . 2.557(2) no
I3 Cu1 . . 2.4807(18) no
I3 Cu2 . 2_555 2.556(2) no
I3 Cu3 . . 2.510(2) no
I3 Cu4 . 2_555 2.589(2) no
Cu1 Cu2 . . 2.812(3) no
Cu1 Cu2 . 2_555 1.931(3) no
Cu1 Cu3 . . 1.898(3) no
Cu1 Cu3 . 2_555 2.724(3) no
Cu1 Cu4 . . 1.922(3) no
Cu1 Cu4 . 2_555 2.712(3) no
Cu2 Cu3 . . 1.971(3) no
Cu2 Cu3 . 2_555 2.777(3) no
Cu2 Cu4 . . 2.054(3) no
Cu2 Cu4 . 2_555 2.720(3) no
Cu3 Cu4 . . 2.732(3) no
Cu3 Cu4 . 2_555 1.883(3) no
P1 C1a . . 1.769(7) no
P1 C1b . . 1.773(7) no
P1 C1c . . 1.780(7) no
P1 C1d . . 1.746(6) no
Oaca C1aca . . 1.146(15) no
C1aca C2aca . . 1.33(2) no
C1aca C3aca . . 1.34(3) no
C2aca H1c2aca . . 0.96 no
C2aca H2c2aca . . 0.96 no
C2aca H3c2aca . . 0.96 no
C3aca H1c3aca . . 0.96 no
C3aca H2c3aca . . 0.96 no
C3aca H3c3aca . . 0.96 no
C1a C2a . . 1.363(9) no
C1a C6a . . 1.376(10) no
C2a C3a . . 1.345(11) no
C2a H1c2a . . 0.96 no
C3a C4a . . 1.358(12) no
C3a H1c3a . . 0.96 no
C4a C5a . . 1.346(11) no
C4a H1c4a . . 0.96 no
C5a C6a . . 1.352(12) no
C5a H1c5a . . 0.96 no
C6a H1c6a . . 0.96 no
C1b C2b . . 1.383(10) no
C1b C6b . . 1.387(10) no
C2b C3b . . 1.347(11) no
C2b H1c2b . . 0.96 no
C3b C4b . . 1.371(13) no
C3b H1c3b . . 0.96 no
C4b C5b . . 1.376(12) no
C4b H1c4b . . 0.96 no
C5b C6b . . 1.367(11) no
C5b H1c5b . . 0.96 no
C6b H1c6b . . 0.96 no
C1c C2c . . 1.372(10) no
C1c C6c . . 1.378(11) no
C2c C3c . . 1.359(12) no
C2c H1c2c . . 0.96 no
C3c C4c . . 1.346(13) no
C3c H1c3c . . 0.96 no
C4c C5c . . 1.347(14) no
C4c H1c4c . . 0.96 no
C5c C6c . . 1.395(12) no
C5c H1c5c . . 0.96 no
C6c H1c6c . . 0.96 no
C1d C2d . . 1.371(10) no
C1d C6d . . 1.372(10) no
C2d C3d . . 1.343(10) no
C2d H1c2d . . 0.96 no
C3d C4d . . 1.355(12) no
C3d H1c3d . . 0.96 no
C4d C5d . . 1.317(12) no
C4d H1c4d . . 0.96 no
C5d C6d . . 1.360(10) no
C5d H1c5d . . 0.96 no
C6d H1c6d . . 0.96 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 I1 I2 . . 2_555 88.726(15) no
I2 I1 I3 . . . 57.906(13) no
I2 I1 I3 . . 2_555 60.879(14) no
I2 I1 Cu1 . . 2_555 69.84(4) no
I2 I1 Cu2 . . 2_555 58.11(3) no
I2 I1 Cu3 . . 2_555 58.56(3) no
I2 I1 Cu4 . . 2_555 69.18(4) no
I2 I1 I3 2_555 . . 59.895(14) no
I2 I1 I3 2_555 . 2_555 58.984(14) no
I2 I1 Cu1 2_555 . . 58.48(3) no
I2 I1 Cu2 2_555 . . 71.15(5) no
I2 I1 Cu3 2_555 . . 69.60(5) no
I2 I1 Cu4 2_555 . . 57.94(3) no
I3 I1 I3 . . 2_555 89.264(15) no
I3 I1 Cu1 . . 2_555 69.52(4) no
I3 I1 Cu2 . . . 70.42(5) no
I3 I1 Cu3 . . 2_555 58.51(3) no
I3 I1 Cu4 . . . 57.58(3) no
I3 I1 Cu1 2_555 . . 59.67(3) no
I3 I1 Cu2 2_555 . 2_555 59.20(3) no
I3 I1 Cu3 2_555 . . 71.36(5) no
I3 I1 Cu4 2_555 . 2_555 70.73(4) no
Cu1 I1 Cu1 . . 2_555 50.07(5) no
Cu1 I1 Cu3 2_555 . . 63.68(6) no
Cu2 I1 Cu2 . . 2_555 51.79(5) no
Cu2 I1 Cu4 . . 2_555 65.47(6) no
Cu3 I1 Cu3 . . 2_555 50.44(5) no
Cu4 I1 Cu4 . . 2_555 49.80(5) no
I1 I2 I1 . . 2_555 91.274(15) no
I1 I2 I2 . . 2_555 45.577(11) no
I1 I2 I3 . . . 62.030(14) no
I1 I2 I3 . . 2_555 58.961(13) no
I1 I2 Cu1 . . . 71.77(4) no
I1 I2 Cu2 . . 2_555 61.35(3) no
I1 I2 Cu3 . . 2_555 59.50(3) no
I1 I2 Cu4 . . . 71.62(4) no
I1 I2 I3 2_555 . . 59.990(14) no
I1 I2 I3 2_555 . 2_555 61.099(14) no
I1 I2 Cu1 2_555 . 2_555 60.03(3) no
I1 I2 Cu2 2_555 . . 74.04(5) no
I1 I2 Cu3 2_555 . . 71.15(5) no
I1 I2 Cu4 2_555 . 2_555 60.38(3) no
I3 I2 I3 . . 2_555 90.539(16) no
I3 I2 Cu1 . . 2_555 60.54(3) no
I3 I2 Cu2 . . . 73.51(4) no
I3 I2 Cu3 . . 2_555 60.25(3) no
I3 I2 Cu4 . . . 71.50(4) no
I3 I2 Cu1 2_555 . . 70.84(5) no
I3 I2 Cu2 2_555 . 2_555 59.63(3) no
I3 I2 Cu3 2_555 . . 70.32(5) no
I3 I2 Cu4 2_555 . 2_555 58.73(3) no
Cu1 I2 Cu1 . . 2_555 51.26(5) no
Cu1 I2 Cu2 . . . 67.35(6) no
Cu2 I2 Cu2 . . 2_555 54.51(5) no
Cu3 I2 Cu3 . . 2_555 51.10(5) no
Cu3 I2 Cu4 . . . 65.28(6) no
Cu4 I2 Cu4 . . 2_555 51.78(5) no
I1 I3 I1 . . 2_555 90.736(15) no
I1 I3 I2 . . . 60.064(13) no
I1 I3 I2 . . 2_555 59.006(14) no
I1 I3 I3 . . 2_556 126.323(16) no
I1 I3 Cu1 . . . 70.23(5) no
I1 I3 Cu2 . . 2_555 72.29(5) no
I1 I3 Cu3 . . 2_555 58.55(3) no
I1 I3 Cu4 . . . 59.46(3) no
I1 I3 I2 2_555 . . 61.027(13) no
I1 I3 I2 2_555 . 2_555 60.160(13) no
I1 I3 I3 2_555 . 2_555 46.276(11) no
I1 I3 I3 2_555 . 2_556 140.895(18) no
I1 I3 Cu1 2_555 . 2_555 59.96(3) no
I1 I3 Cu2 2_555 . . 61.42(3) no
I1 I3 Cu3 2_555 . . 72.01(5) no
I1 I3 Cu4 2_555 . 2_555 72.43(5) no
I2 I3 I2 . . 2_555 89.461(15) no
I2 I3 I3 . . 2_556 144.477(19) no
I2 I3 Cu1 . . 2_555 59.25(3) no
I2 I3 Cu2 . . 2_555 72.46(4) no
I2 I3 Cu3 . . 2_555 59.32(3) no
I2 I3 Cu4 . . 2_555 70.77(4) no
I2 I3 I3 2_555 . 2_556 124.783(16) no
I2 I3 Cu1 2_555 . . 69.65(5) no
I2 I3 Cu2 2_555 . . 58.58(3) no
I2 I3 Cu3 2_555 . . 69.35(5) no
I2 I3 Cu4 2_555 . . 58.24(3) no
I3 I3 I3 2_555 . 2_556 166.328(15) no
I3 I3 Cu1 2_556 . . 161.19(5) no
I3 I3 Cu1 2_556 . 2_555 148.51(3) no
I3 I3 Cu2 2_556 . . 157.63(3) no
I3 I3 Cu2 2_556 . 2_555 142.10(5) no
I3 I3 Cu3 2_556 . . 146.78(5) no
I3 I3 Cu3 2_556 . 2_555 156.20(3) no
I3 I3 Cu4 2_556 . . 174.07(3) no
I3 I3 Cu4 2_556 . 2_555 134.10(4) no
Cu1 I3 Cu1 . . 2_555 50.17(5) no
Cu1 I3 Cu4 . . 2_555 64.64(6) no
Cu2 I3 Cu2 . . 2_555 53.66(5) no
Cu2 I3 Cu3 2_555 . . 66.48(7) no
Cu3 I3 Cu3 . . 2_555 50.35(6) no
Cu4 I3 Cu4 . . 2_555 51.39(5) no
I1 Cu1 I1 . . 2_555 129.93(6) no
I1 Cu1 I2 . . . 74.89(5) no
I1 Cu1 I2 . . 2_555 61.49(3) no
I1 Cu1 I3 . . . 77.13(5) no
I1 Cu1 I3 . . 2_555 60.36(3) no
I1 Cu1 Cu2 . . 2_555 80.36(8) no
I1 Cu1 Cu3 . . 2_555 70.93(6) no
I1 Cu1 Cu4 . . . 77.40(8) no
I1 Cu1 I2 2_555 . . 120.26(7) no
I1 Cu1 I2 2_555 . 2_555 75.84(5) no
I1 Cu1 I3 2_555 . . 119.19(8) no
I1 Cu1 I3 2_555 . 2_555 76.75(5) no
I1 Cu1 Cu1 2_555 . 2_555 93.80(7) no
I1 Cu1 Cu2 2_555 . . 111.25(8) no
I1 Cu1 Cu2 2_555 . 2_555 65.57(8) no
I1 Cu1 Cu3 2_555 . . 148.77(12) no
I1 Cu1 Cu3 2_555 . 2_555 59.01(6) no
I1 Cu1 Cu4 2_555 . . 67.44(9) no
I1 Cu1 Cu4 2_555 . 2_555 110.68(8) no
I2 Cu1 I2 . . 2_555 128.74(6) no
I2 Cu1 I3 . . . 119.23(8) no
I2 Cu1 I3 . . 2_555 75.90(5) no
I2 Cu1 Cu1 . . 2_555 92.76(7) no
I2 Cu1 Cu2 . . . 57.35(6) no
I2 Cu1 Cu2 . . 2_555 150.31(11) no
I2 Cu1 Cu3 . . . 67.82(8) no
I2 Cu1 Cu3 . . 2_555 108.78(8) no
I2 Cu1 Cu4 . . . 69.11(9) no
I2 Cu1 Cu4 . . 2_555 108.16(8) no
I2 Cu1 I3 2_555 . . 77.25(5) no
I2 Cu1 I3 2_555 . 2_555 60.21(3) no
I2 Cu1 Cu1 2_555 . 2_555 35.98(4) no
I2 Cu1 Cu2 2_555 . . 71.39(6) no
I2 Cu1 Cu2 2_555 . 2_555 21.65(7) no
I2 Cu1 Cu3 2_555 . . 76.93(8) no
I2 Cu1 Cu3 2_555 . 2_555 33.84(4) no
I2 Cu1 Cu4 2_555 . . 75.97(8) no
I2 Cu1 Cu4 2_555 . 2_555 34.84(5) no
I3 Cu1 I3 . . 2_555 129.83(6) no
I3 Cu1 Cu1 . . 2_555 94.89(6) no
I3 Cu1 Cu2 . . . 109.92(8) no
I3 Cu1 Cu2 . . 2_555 69.54(8) no
I3 Cu1 Cu3 . . . 68.47(8) no
I3 Cu1 Cu3 . . 2_555 111.09(8) no
I3 Cu1 Cu4 . . . 149.48(11) no
I3 Cu1 Cu4 . . 2_555 59.62(6) no
I3 Cu1 Cu2 2_555 . 2_555 77.75(8) no
I3 Cu1 Cu3 2_555 . . 76.62(8) no
I3 Cu1 Cu3 2_555 . 2_555 32.88(5) no
I3 Cu1 Cu4 2_555 . 2_555 70.22(6) no
Cu1 Cu1 Cu2 2_555 . 2_555 57.59(8) no
Cu1 Cu1 Cu3 2_555 . . 54.98(8) no
Cu1 Cu1 Cu3 2_555 . 2_555 34.80(6) no
Cu1 Cu1 Cu4 2_555 . . 54.62(8) no
Cu2 Cu1 Cu2 . . 2_555 93.02(10) no
Cu2 Cu1 Cu3 . . . 44.40(8) no
Cu2 Cu1 Cu3 . . 2_555 60.19(7) no
Cu2 Cu1 Cu4 . . . 46.93(8) no
Cu2 Cu1 Cu4 . . 2_555 58.96(7) no
Cu2 Cu1 Cu3 2_555 . . 92.98(11) no
Cu2 Cu1 Cu3 2_555 . 2_555 46.32(8) no
Cu2 Cu1 Cu4 2_555 . . 89.84(12) no
Cu2 Cu1 Cu4 2_555 . 2_555 49.06(8) no
Cu3 Cu1 Cu3 . . 2_555 89.78(10) no
Cu3 Cu1 Cu4 . . . 91.32(12) no
Cu3 Cu1 Cu4 2_555 . 2_555 60.33(7) no
Cu4 Cu1 Cu4 . . 2_555 89.91(10) no
I1 Cu2 I1 . . 2_555 128.21(6) no
I1 Cu2 I2 . . . 121.08(8) no
I1 Cu2 I2 . . 2_555 75.58(5) no
I1 Cu2 I3 . . . 76.89(5) no
I1 Cu2 I3 . . 2_555 119.02(8) no
I1 Cu2 Cu1 . . . 109.38(7) no
I1 Cu2 Cu1 . . 2_555 69.46(8) no
I1 Cu2 Cu2 . . 2_555 94.20(6) no
I1 Cu2 Cu3 . . . 70.45(8) no
I1 Cu2 Cu3 . . 2_555 109.25(8) no
I1 Cu2 Cu4 . . . 145.22(10) no
I1 Cu2 Cu4 . . 2_555 58.25(6) no
I1 Cu2 I2 2_555 . . 72.16(5) no
I1 Cu2 I2 2_555 . 2_555 60.54(3) no
I1 Cu2 I3 2_555 . . 59.38(3) no
I1 Cu2 I3 2_555 . 2_555 74.41(5) no
I1 Cu2 Cu1 2_555 . . 32.52(5) no
I1 Cu2 Cu1 2_555 . 2_555 74.22(8) no
I1 Cu2 Cu2 2_555 . 2_555 34.01(4) no
I1 Cu2 Cu3 2_555 . . 73.04(8) no
I1 Cu2 Cu3 2_555 . 2_555 33.29(5) no
I1 Cu2 Cu4 2_555 . 2_555 69.96(6) no
I2 Cu2 I2 . . 2_555 125.49(7) no
I2 Cu2 I3 . . . 71.94(5) no
I2 Cu2 I3 . . 2_555 119.79(7) no
I2 Cu2 Cu1 . . . 55.30(6) no
I2 Cu2 Cu1 . . 2_555 142.24(11) no
I2 Cu2 Cu2 . . 2_555 88.78(6) no
I2 Cu2 Cu3 . . . 65.59(8) no
I2 Cu2 Cu3 . . 2_555 105.45(8) no
I2 Cu2 Cu4 . . . 66.12(8) no
I2 Cu2 Cu4 . . 2_555 106.16(8) no
I2 Cu2 I3 2_555 . . 61.80(3) no
I2 Cu2 I3 2_555 . 2_555 72.92(5) no
I2 Cu2 Cu1 2_555 . . 70.20(6) no
I2 Cu2 Cu1 2_555 . 2_555 16.81(7) no
I2 Cu2 Cu2 2_555 . 2_555 36.72(4) no
I2 Cu2 Cu3 2_555 . . 75.62(8) no
I2 Cu2 Cu3 2_555 . 2_555 33.67(4) no
I2 Cu2 Cu4 2_555 . . 74.33(8) no
I3 Cu2 I3 . . 2_555 126.34(7) no
I3 Cu2 Cu1 . . 2_555 76.47(8) no
I3 Cu2 Cu2 . . 2_555 36.10(4) no
I3 Cu2 Cu3 . . 2_555 70.38(6) no
I3 Cu2 Cu4 . . . 73.78(7) no
I3 Cu2 Cu1 2_555 . . 106.92(8) no
I3 Cu2 Cu1 2_555 . 2_555 65.41(8) no
I3 Cu2 Cu2 2_555 . 2_555 90.24(7) no
I3 Cu2 Cu3 2_555 . . 142.76(12) no
I3 Cu2 Cu3 2_555 . 2_555 55.97(6) no
I3 Cu2 Cu4 2_555 . . 67.32(8) no
I3 Cu2 Cu4 2_555 . 2_555 107.26(9) no
Cu1 Cu2 Cu1 . . 2_555 86.98(10) no
Cu1 Cu2 Cu2 . . 2_555 33.49(5) no
Cu1 Cu2 Cu3 . . . 42.37(8) no
Cu1 Cu2 Cu3 . . 2_555 58.33(7) no
Cu1 Cu2 Cu4 . . 2_555 58.68(7) no
Cu1 Cu2 Cu2 2_555 . 2_555 53.49(8) no
Cu1 Cu2 Cu3 2_555 . . 88.57(11) no
Cu1 Cu2 Cu3 2_555 . 2_555 43.05(8) no
Cu1 Cu2 Cu4 2_555 . . 85.72(11) no
Cu1 Cu2 Cu4 2_555 . 2_555 44.94(8) no
Cu2 Cu2 Cu3 2_555 . . 52.52(8) no
Cu2 Cu2 Cu3 2_555 . 2_555 34.27(6) no
Cu2 Cu2 Cu4 2_555 . . 51.03(7) no
Cu2 Cu2 Cu4 2_555 . 2_555 35.96(6) no
Cu3 Cu2 Cu3 . . 2_555 86.79(10) no
Cu3 Cu2 Cu4 . . . 85.45(11) no
Cu3 Cu2 Cu4 2_555 . 2_555 59.59(7) no
Cu4 Cu2 Cu4 . . 2_555 86.98(9) no
I1 Cu3 I1 . . 2_555 129.56(7) no
I1 Cu3 I2 . . . 118.73(8) no
I1 Cu3 I2 . . 2_555 75.36(5) no
I1 Cu3 I3 . . . 122.45(7) no
I1 Cu3 I3 . . 2_555 73.54(5) no
I1 Cu3 Cu1 . . . 147.52(12) no
I1 Cu3 Cu1 . . 2_555 57.31(6) no
I1 Cu3 Cu2 . . . 64.09(8) no
I1 Cu3 Cu2 . . 2_555 110.91(8) no
I1 Cu3 Cu3 . . 2_555 92.25(7) no
I1 Cu3 Cu4 . . . 108.63(8) no
I1 Cu3 Cu4 . . 2_555 66.77(9) no
I1 Cu3 I2 2_555 . . 75.31(5) no
I1 Cu3 I2 2_555 . 2_555 61.95(3) no
I1 Cu3 I3 2_555 . . 74.22(5) no
I1 Cu3 I3 2_555 . 2_555 62.94(3) no
I1 Cu3 Cu1 2_555 . . 17.98(7) no
I1 Cu3 Cu1 2_555 . 2_555 72.25(6) no
I1 Cu3 Cu2 2_555 . . 80.93(8) no
I1 Cu3 Cu4 2_555 . 2_555 78.60(9) no
I2 Cu3 I2 . . 2_555 128.90(7) no
I2 Cu3 I3 . . . 118.01(8) no
I2 Cu3 I3 . . 2_555 76.32(5) no
I2 Cu3 Cu1 . . . 67.68(8) no
I2 Cu3 Cu1 . . 2_555 108.94(8) no
I2 Cu3 Cu2 . . . 68.71(8) no
I2 Cu3 Cu2 . . 2_555 108.45(8) no
I2 Cu3 Cu3 . . 2_555 92.82(7) no
I2 Cu3 Cu4 . . . 58.22(6) no
I2 Cu3 Cu4 . . 2_555 148.31(12) no
I2 Cu3 I3 2_555 . . 77.12(5) no
I2 Cu3 I3 2_555 . 2_555 60.42(3) no
I2 Cu3 Cu1 2_555 . . 77.30(9) no
I2 Cu3 Cu2 2_555 . . 77.72(8) no
I2 Cu3 Cu4 2_555 . . 70.69(6) no
I3 Cu3 I3 . . 2_555 129.65(7) no
I3 Cu3 Cu1 . . . 66.83(8) no
I3 Cu3 Cu1 . . 2_555 111.01(8) no
I3 Cu3 Cu2 . . . 150.76(12) no
I3 Cu3 Cu2 . . 2_555 57.56(6) no
I3 Cu3 Cu3 . . 2_555 93.97(7) no
I3 Cu3 Cu4 . . . 108.25(9) no
I3 Cu3 Cu4 . . 2_555 70.59(9) no
I3 Cu3 Cu1 2_555 . . 77.90(8) no
I3 Cu3 Cu2 2_555 . 2_555 72.09(6) no
I3 Cu3 Cu4 2_555 . 2_555 75.95(8) no
Cu1 Cu3 Cu1 . . 2_555 90.22(10) no
Cu1 Cu3 Cu2 . . . 93.23(11) no
Cu1 Cu3 Cu2 . . 2_555 43.97(8) no
Cu1 Cu3 Cu3 . . 2_555 55.28(9) no
Cu1 Cu3 Cu4 . . . 44.68(8) no
Cu1 Cu3 Cu4 . . 2_555 91.67(12) no
Cu2 Cu3 Cu2 . . 2_555 93.21(10) no
Cu2 Cu3 Cu3 . . 2_555 56.78(9) no
Cu2 Cu3 Cu4 . . 2_555 89.77(12) no
Cu2 Cu3 Cu4 2_555 . . 59.17(7) no
Cu2 Cu3 Cu4 2_555 . 2_555 47.71(9) no
Cu3 Cu3 Cu4 2_555 . 2_555 55.51(8) no
Cu4 Cu3 Cu4 . . 2_555 90.13(11) no
I1 Cu4 I1 . . 2_555 130.20(6) no
I1 Cu4 I2 . . . 74.36(5) no
I1 Cu4 I2 . . 2_555 61.68(3) no
I1 Cu4 I3 . . . 62.96(3) no
I1 Cu4 I3 . . 2_555 72.86(5) no
I1 Cu4 Cu1 . . . 76.98(8) no
I1 Cu4 Cu2 . . 2_555 73.92(6) no
I1 Cu4 Cu3 . . 2_555 76.21(8) no
I1 Cu4 I2 2_555 . . 118.88(8) no
I1 Cu4 I2 2_555 . 2_555 76.62(5) no
I1 Cu4 I3 2_555 . . 74.88(5) no
I1 Cu4 I3 2_555 . 2_555 121.80(9) no
I1 Cu4 Cu1 2_555 . . 68.30(9) no
I1 Cu4 Cu1 2_555 . 2_555 110.89(8) no
I1 Cu4 Cu2 2_555 . . 149.29(10) no
I1 Cu4 Cu2 2_555 . 2_555 56.28(6) no
I1 Cu4 Cu3 2_555 . . 109.01(8) no
I1 Cu4 Cu3 2_555 . 2_555 70.34(9) no
I1 Cu4 Cu4 2_555 . 2_555 94.43(7) no
I2 Cu4 I2 . . 2_555 128.22(6) no
I2 Cu4 I3 . . . 73.71(5) no
I2 Cu4 I3 . . 2_555 118.88(8) no
I2 Cu4 Cu1 . . . 66.28(9) no
I2 Cu4 Cu1 . . 2_555 107.86(8) no
I2 Cu4 Cu2 . . . 66.59(8) no
I2 Cu4 Cu2 . . 2_555 108.76(8) no
I2 Cu4 Cu3 . . . 56.50(6) no
I2 Cu4 Cu3 . . 2_555 146.33(11) no
I2 Cu4 Cu4 . . 2_555 91.02(7) no
I2 Cu4 I3 2_555 . . 63.03(3) no
I2 Cu4 I3 2_555 . 2_555 73.90(5) no
I2 Cu4 Cu1 2_555 . . 77.86(8) no
I2 Cu4 Cu1 2_555 . 2_555 34.27(5) no
I2 Cu4 Cu2 2_555 . . 77.77(7) no
I2 Cu4 Cu2 2_555 . 2_555 35.66(5) no
I2 Cu4 Cu3 2_555 . . 71.73(6) no
I3 Cu4 I3 . . 2_555 128.61(6) no
I3 Cu4 Cu1 . . . 17.24(6) no
I3 Cu4 Cu1 . . 2_555 72.87(5) no
I3 Cu4 Cu2 . . . 78.56(7) no
I3 Cu4 Cu3 . . 2_555 78.59(8) no
I3 Cu4 Cu1 2_555 . . 145.80(10) no
I3 Cu4 Cu1 2_555 . 2_555 55.74(6) no
I3 Cu4 Cu2 2_555 . . 65.62(8) no
I3 Cu4 Cu2 2_555 . 2_555 109.55(8) no
I3 Cu4 Cu3 2_555 . . 107.57(8) no
I3 Cu4 Cu3 2_555 . 2_555 66.11(9) no
I3 Cu4 Cu4 2_555 . 2_555 91.08(6) no
Cu1 Cu4 Cu1 . . 2_555 90.09(9) no
Cu1 Cu4 Cu2 . . . 89.97(11) no
Cu1 Cu4 Cu2 . . 2_555 45.22(8) no
Cu1 Cu4 Cu3 . . 2_555 91.46(11) no
Cu1 Cu4 Cu4 . . 2_555 54.75(8) no
Cu1 Cu4 Cu2 2_555 . . 45.23(8) no
Cu1 Cu4 Cu2 2_555 . 2_555 62.35(7) no
Cu1 Cu4 Cu3 2_555 . . 60.05(7) no
Cu1 Cu4 Cu3 2_555 . 2_555 44.40(8) no
Cu2 Cu4 Cu2 . . 2_555 93.02(9) no
Cu2 Cu4 Cu3 . . 2_555 89.61(11) no
Cu2 Cu4 Cu4 . . 2_555 54.87(7) no
Cu2 Cu4 Cu3 2_555 . . 61.24(7) no
Cu3 Cu4 Cu3 . . 2_555 89.87(10) no
Cu3 Cu4 Cu4 . . 2_555 34.53(6) no
C1a P1 C1b . . . 111.0(3) no
C1a P1 C1c . . . 107.3(3) no
C1a P1 C1d . . . 109.8(3) no
C1b P1 C1c . . . 112.0(3) no
C1b P1 C1d . . . 106.7(3) no
C1c P1 C1d . . . 110.1(3) no
Oaca C1aca C2aca . . . 118.1(13) no
Oaca C1aca C3aca . . . 123.8(15) no
C1aca C2aca H1c2aca . . . 109.4709 no
C1aca C2aca H2c2aca . . . 109.4709 no
C1aca C2aca H3c2aca . . . 109.4709 no
H1c2aca C2aca H2c2aca . . . 109.4709 no
C1aca C3aca H1c3aca . . . 109.4714 no
C1aca C3aca H2c3aca . . . 109.4707 no
C1aca C3aca H3c3aca . . . 109.4714 no
H1c3aca C3aca H2c3aca . . . 109.4712 no
H1c3aca C3aca H3c3aca . . . 109.4712 no
P1 C1a C2a . . . 119.3(6) no
P1 C1a C6a . . . 123.4(5) no
C2a C1a C6a . . . 117.3(7) no
C1a C2a C3a . . . 120.9(7) no
C1a C2a H1c2a . . . 119.5308 no
C3a C2a H1c2a . . . 119.5315 no
C2a C3a C4a . . . 120.8(7) no
C2a C3a H1c3a . . . 119.6213 no
C4a C3a H1c3a . . . 119.622 no
C3a C4a C5a . . . 119.6(8) no
C3a C4a H1c4a . . . 120.1975 no
C5a C4a H1c4a . . . 120.1979 no
C4a C5a C6a . . . 119.7(8) no
C4a C5a H1c5a . . . 120.1267 no
C6a C5a H1c5a . . . 120.1264 no
C1a C6a C5a . . . 121.6(7) no
C1a C6a H1c6a . . . 119.216 no
C5a C6a H1c6a . . . 119.2149 no
P1 C1b C2b . . . 121.4(6) no
P1 C1b C6b . . . 119.1(5) no
C1b C2b C3b . . . 119.3(7) no
C1b C2b H1c2b . . . 120.3417 no
C3b C2b H1c2b . . . 120.3426 no
C2b C3b C4b . . . 121.4(8) no
C2b C3b H1c3b . . . 119.283 no
C4b C3b H1c3b . . . 119.283 no
C3b C4b C5b . . . 120.1(8) no
C3b C4b H1c4b . . . 119.9535 no
C5b C4b H1c4b . . . 119.9539 no
C4b C5b C6b . . . 119.0(8) no
C4b C5b H1c5b . . . 120.509 no
C6b C5b H1c5b . . . 120.5099 no
C1b C6b C5b . . . 120.6(7) no
C1b C6b H1c6b . . . 119.7088 no
C5b C6b H1c6b . . . 119.7084 no
P1 C1c C2c . . . 118.8(6) no
P1 C1c C6c . . . 121.9(6) no
C1c C2c C3c . . . 121.3(7) no
C1c C2c H1c2c . . . 119.3547 no
C3c C2c H1c2c . . . 119.3553 no
C2c C3c C4c . . . 119.3(8) no
C2c C3c H1c3c . . . 120.336 no
C4c C3c H1c3c . . . 120.3368 no
C3c C4c C5c . . . 121.3(9) no
C3c C4c H1c4c . . . 119.3423 no
C5c C4c H1c4c . . . 119.3421 no
C4c C5c C6c . . . 120.4(9) no
C4c C5c H1c5c . . . 119.8129 no
C6c C5c H1c5c . . . 119.8125 no
C1c C6c C5c . . . 118.3(8) no
C1c C6c H1c6c . . . 120.8264 no
C5c C6c H1c6c . . . 120.827 no
P1 C1d C2d . . . 118.2(5) no
P1 C1d C6d . . . 121.7(5) no
C2d C1d C6d . . . 120.1(6) no
C1d C2d C3d . . . 119.1(7) no
C1d C2d H1c2d . . . 120.4543 no
C3d C2d H1c2d . . . 120.4536 no
C2d C3d C4d . . . 119.7(8) no
C2d C3d H1c3d . . . 120.1265 no
C4d C3d H1c3d . . . 120.1259 no
C3d C4d C5d . . . 122.2(7) no
C3d C4d H1c4d . . . 118.8963 no
C5d C4d H1c4d . . . 118.8959 no
C4d C5d C6d . . . 119.6(8) no
C4d C5d H1c5d . . . 120.1873 no
C6d C5d H1c5d . . . 120.1874 no
C1d C6d C5d . . . 119.3(7) no
C1d C6d H1c6d . . . 120.366 no
C5d C6d H1c6d . . . 120.366 no
#End====================================================================
data_(II)
_database_code_depnum_ccdc_archive 'CCDC 814687'
#TrackingRef '- Cu4I6_comb.cif'
# crystal type (II), Green
#=======================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) hexa-\m~2~-iodido-tetra copper(I) acetone
monosolvate
;
_chemical_name_common
;
Bis(tetraphenylphosphonium) hexa-mu!2$-iodido-tetra copper(i)
acetone monosolvate
;
_chemical_formula_moiety 'C24 H20 P, 0.5(Cu4 I6), C3 H6 O'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'C27 H26 Cu2 I3 O1 P1'
_chemical_formula_weight 905.3
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_space_group_name_Hall '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2-y,-z
7 -x,y,1/2-z
8 1/2-x,1/2-y,1/2+z
_cell_length_a 15.1257(1)
_cell_length_b 15.5606(1)
_cell_length_c 24.7564(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 5826.79(7)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 57706
_cell_measurement_theta_min 3.6472
_cell_measurement_theta_max 30.7866
_cell_measurement_temperature 100
_cell_special_details ?
_exptl_crystal_density_diffrn 2.06326
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 3424
_exptl_absorpt_coefficient_mu 4.712
_exptl_crystal_description sphere
_exptl_crystal_size_max 0.4048
_exptl_crystal_size_mid 0.3124
_exptl_crystal_size_min 0.2690
_exptl_crystal_size_rad 0.3124
_exptl_crystal_colour green
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
'CrysAlis RED (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min 0.273
_exptl_absorpt_correction_T_max 0.409
#=======================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details ?
_diffrn_ambient_temperature 100
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_source 'Fine- focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method '\w scans at diffrent \f'
_diffrn_reflns_number 87725
_diffrn_reflns_theta_min 3.76
_diffrn_reflns_theta_max 30.88
_diffrn_reflns_theta_full 30.79
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents 0.0177
_diffrn_reflns_av_sigmaI/netI 0.0075
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_reduction_process ?
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
#=======================================================================
# 8. REFINEMENT DATA
_refine_special_details ?
_reflns_number_total 8685
_reflns_number_gt 7960
_reflns_threshold_expression I>3\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0340
_refine_ls_wR_factor_gt 0.1075
_refine_ls_R_factor_all 0.0379
_refine_ls_wR_factor_ref 0.1092
_refine_ls_goodness_of_fit_ref 1.80
_refine_ls_goodness_of_fit_gt 1.85
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 8685
_refine_ls_number_parameters 165
_refine_ls_number_restraints ?
_refine_ls_number_constraints ?
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details w=1/(\s^2^(I)+0.0025I^2^)
_refine_ls_hydrogen_treatment mixed
_refine_ls_shift/su_max 0.0414
_refine_ls_shift/su_mean 0.0074
_refine_diff_density_max 2.36
_refine_diff_density_min -1.23
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef 26149
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
I -0.474 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution 'Superflip (Oszlanyi & Suto, 2004)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics 'Diamond (Brandenburg, 1999)'
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
#=======================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0 0.303048(17) 0.25 Uani 0.01865(8) 4 1 d . . .
I2 I 0.027269(13) 0.510445(13) 0.370976(9) Uani 0.01866(7) 8 1 d . . .
I3 I 0 0.716058(18) 0.25 Uani 0.02092(9) 4 1 d . . .
I4 I 0.208675(12) 0.510878(12) 0.233999(9) Uani 0.01805(7) 8 1 d . . .
Cu1 Cu -0.05772(2) 0.57446(2) 0.291357(16) Uani 0.01832(11) 8 1 d . . .
Cu2 Cu 0.07487(2) 0.44227(2) 0.281276(16) Uani 0.01784(10) 8 1 d . . .
P1 P 0.11664(4) 0.13103(4) 0.43926(3) Uani 0.01232(17) 8 1 d . . .
O1 O 0.23836(17) 0.21834(18) 0.08921(12) Uani 0.0337(8) 8 1 d . . .
C7 C 0.1492(2) 0.3382(2) 0.11347(14) Uani 0.0281(10) 8 1 d . . .
C8 C 0.2157(2) 0.2690(2) 0.12429(13) Uani 0.0202(8) 8 1 d . . .
C9 C 0.2515(3) 0.2638(3) 0.1805(2) Uani 0.0436(14) 8 1 d . . .
H71 H 0.179437 0.395376 0.113175 Uiso 0.0337 8 1 d . . .
H72 H 0.120649 0.327958 0.077604 Uiso 0.0337 8 1 d . . .
H73 H 0.103035 0.337618 0.142399 Uiso 0.0337 8 1 d . . .
H91 H 0.293011 0.312796 0.186845 Uiso 0.0523 8 1 d . . .
H92 H 0.201667 0.266883 0.206933 Uiso 0.0523 8 1 d . . .
H93 H 0.283849 0.208263 0.185202 Uiso 0.0523 8 1 d . . .
C1a C 0.18812(13) 0.06605(13) 0.48015(8) Uani 0.0141(3) 8 1 d . . .
C2a C 0.27606(18) 0.0509(2) 0.46549(13) Uani 0.0177(4) 8 1 d . . .
C3a C 0.3290(2) 0.0000(2) 0.49798(15) Uani 0.0211(4) 8 1 d . . .
C4a C 0.2952(2) -0.0360(2) 0.54527(15) Uani 0.0219(4) 8 1 d . . .
C5a C 0.2078(2) -0.0206(2) 0.55973(13) Uani 0.0217(4) 8 1 d . . .
C6a C 0.1540(2) 0.0299(2) 0.52742(12) Uani 0.0182(4) 8 1 d . . .
H2a H 0.30058(13) 0.07683(13) 0.43169(8) Uiso 0.0212 8 1 d . . .
H3a H 0.39180(13) -0.01114(13) 0.48748(8) Uiso 0.0254 8 1 d . . .
H4a H 0.33368(13) -0.07260(13) 0.56869(8) Uiso 0.0263 8 1 d . . .
H5a H 0.18358(13) -0.04623(13) 0.59368(8) Uiso 0.026 8 1 d . . .
H6a H 0.09112(13) 0.04052(13) 0.53790(8) Uiso 0.0219 8 1 d . . .
C1b C 0.17756(15) 0.20455(14) 0.39815(9) Uani 0.0141(4) 8 1 d . . .
C2b C 0.2245(2) 0.1710(2) 0.35427(12) Uani 0.0177(4) 8 1 d . . .
C3b C 0.2729(2) 0.2256(2) 0.32142(13) Uani 0.0211(4) 8 1 d . . .
C4b C 0.2747(3) 0.3136(2) 0.33174(15) Uani 0.0219(4) 8 1 d . . .
C5b C 0.2278(2) 0.3467(2) 0.37534(15) Uani 0.0217(4) 8 1 d . . .
C6b C 0.1795(2) 0.2927(2) 0.40866(13) Uani 0.0182(4) 8 1 d . . .
H2b H 0.22310(15) 0.10790(14) 0.34665(9) Uiso 0.0212 8 1 d . . .
H3b H 0.30668(15) 0.20166(14) 0.29013(9) Uiso 0.0254 8 1 d . . .
H4b H 0.30955(15) 0.35286(14) 0.30787(9) Uiso 0.0263 8 1 d . . .
H5b H 0.22894(15) 0.40987(14) 0.38271(9) Uiso 0.026 8 1 d . . .
H6b H 0.14613(15) 0.31678(14) 0.44009(9) Uiso 0.0219 8 1 d . . .
C1c C 0.04473(14) 0.18680(15) 0.48451(9) Uani 0.0141(4) 8 1 d . . .
C2c C 0.0830(2) 0.2306(2) 0.52794(13) Uani 0.0177(4) 8 1 d . . .
C3c C 0.0294(2) 0.2708(2) 0.56562(14) Uani 0.0211(4) 8 1 d . . .
C4c C -0.0623(2) 0.2680(2) 0.56034(15) Uani 0.0219(4) 8 1 d . . .
C5c C -0.1000(2) 0.2245(2) 0.51706(15) Uani 0.0217(4) 8 1 d . . .
C6c C -0.0471(2) 0.1837(2) 0.47922(13) Uani 0.0182(4) 8 1 d . . .
H2c H 0.14880(14) 0.23298(15) 0.53175(9) Uiso 0.0212 8 1 d . . .
H3c H 0.05667(14) 0.30192(15) 0.59679(9) Uiso 0.0254 8 1 d . . .
H4c H -0.10079(14) 0.29718(15) 0.58758(9) Uiso 0.0263 8 1 d . . .
H5c H -0.16582(14) 0.22258(15) 0.51320(9) Uiso 0.026 8 1 d . . .
H6c H -0.07463(14) 0.15221(15) 0.44827(9) Uiso 0.0219 8 1 d . . .
C1d C 0.05488(16) 0.06549(14) 0.39310(9) Uani 0.0141(4) 8 1 d . . .
C2d C 0.0585(2) -0.02428(19) 0.39491(13) Uani 0.0177(4) 8 1 d . . .
C3d C 0.0111(3) -0.0721(2) 0.35763(15) Uani 0.0211(4) 8 1 d . . .
C4d C -0.0402(3) -0.0312(2) 0.31855(16) Uani 0.0219(4) 8 1 d . . .
C5d C -0.0437(2) 0.0580(2) 0.31698(15) Uani 0.0217(4) 8 1 d . . .
C6d C 0.0037(2) 0.1066(2) 0.35389(13) Uani 0.0182(4) 8 1 d . . .
H2d H 0.09501(16) -0.05379(14) 0.42300(9) Uiso 0.0212 8 1 d . . .
H3d H 0.01384(16) -0.13628(14) 0.35875(9) Uiso 0.0254 8 1 d . . .
H4d H -0.07442(16) -0.06598(14) 0.29175(9) Uiso 0.0263 8 1 d . . .
H5d H -0.08063(16) 0.08735(14) 0.28902(9) Uiso 0.026 8 1 d . . .
H6d H 0.00123(16) 0.17077(14) 0.35247(9) Uiso 0.0219 8 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.02604(15) 0.01062(13) 0.01928(15) 0 0.00368(10) 0
I2 I 0.01766(12) 0.02028(11) 0.01803(12) 0.00102(6) -0.00312(7) -0.00467(7)
I3 I 0.01417(13) 0.01214(13) 0.03646(18) 0 -0.00441(10) 0
I4 I 0.01250(10) 0.01692(11) 0.02473(13) 0.00043(6) -0.00010(7) -0.00276(7)
Cu1 Cu 0.01567(17) 0.01702(17) 0.0223(2) 0.00078(13) -0.00091(13) -0.00251(13)
Cu2 Cu 0.01765(17) 0.01596(17) 0.0199(2) 0.00116(13) -0.00062(13) -0.00046(13)
P1 P 0.0118(3) 0.0122(3) 0.0130(3) 0.0004(2) 0.0018(2) -0.0005(2)
O1 O 0.0334(13) 0.0320(13) 0.0357(16) 0.0061(10) 0.0026(11) -0.0145(12)
C7 C 0.0407(19) 0.0242(15) 0.0194(16) 0.0069(14) -0.0023(13) -0.0018(13)
C8 C 0.0203(13) 0.0174(13) 0.0228(16) -0.0029(11) 0.0038(11) -0.0003(11)
C9 C 0.054(3) 0.038(2) 0.039(3) 0.019(2) -0.0209(18) -0.0104(18)
C1a C 0.0148(6) 0.0127(6) 0.0148(6) 0.0013(5) -0.0007(5) -0.0002(5)
C2a C 0.0145(6) 0.0187(7) 0.0197(7) 0.0007(5) 0.0000(5) -0.0003(5)
C3a C 0.0174(7) 0.0221(7) 0.0240(7) 0.0038(5) -0.0031(6) 0.0000(6)
C4a C 0.0246(8) 0.0184(7) 0.0227(7) 0.0023(6) -0.0075(6) 0.0023(6)
C5a C 0.0274(8) 0.0206(7) 0.0171(7) 0.0005(6) -0.0027(6) 0.0050(6)
C6a C 0.0189(7) 0.0195(7) 0.0163(6) 0.0007(5) 0.0013(5) 0.0031(5)
C1b C 0.0124(6) 0.0151(6) 0.0148(6) -0.0007(4) 0.0005(5) 0.0009(5)
C2b C 0.0179(7) 0.0197(7) 0.0154(6) 0.0003(5) 0.0017(5) -0.0008(5)
C3b C 0.0203(7) 0.0252(8) 0.0180(7) -0.0009(5) 0.0039(5) 0.0025(6)
C4b C 0.0204(7) 0.0239(8) 0.0213(8) -0.0054(5) -0.0002(6) 0.0067(6)
C5b C 0.0236(7) 0.0158(7) 0.0255(8) -0.0040(5) -0.0006(6) 0.0041(6)
C6b C 0.0203(7) 0.0144(7) 0.0201(7) -0.0009(5) 0.0017(5) -0.0003(5)
C1c C 0.0152(6) 0.0146(6) 0.0125(6) 0.0005(4) 0.0012(4) 0.0003(4)
C2c C 0.0195(7) 0.0171(7) 0.0164(7) -0.0009(5) -0.0007(5) -0.0021(5)
C3c C 0.0256(8) 0.0204(8) 0.0175(7) 0.0015(5) 0.0016(5) -0.0039(5)
C4c C 0.0244(8) 0.0199(8) 0.0213(8) 0.0038(5) 0.0076(5) -0.0005(5)
C5c C 0.0162(7) 0.0240(8) 0.0248(8) 0.0037(5) 0.0049(5) 0.0005(5)
C6c C 0.0143(7) 0.0212(7) 0.0192(7) 0.0005(5) 0.0003(5) -0.0014(5)
C1d C 0.0144(6) 0.0145(6) 0.0134(6) -0.0002(5) 0.0004(4) -0.0018(5)
C2d C 0.0192(7) 0.0146(6) 0.0191(7) -0.0010(5) 0.0004(5) -0.0003(5)
C3d C 0.0225(8) 0.0178(7) 0.0232(7) -0.0032(6) -0.0003(5) -0.0041(5)
C4d C 0.0204(8) 0.0268(8) 0.0185(7) -0.0054(6) -0.0011(5) -0.0053(6)
C5d C 0.0195(7) 0.0280(8) 0.0175(7) -0.0009(6) -0.0052(5) -0.0011(6)
C6d C 0.0192(7) 0.0183(7) 0.0173(7) 0.0010(5) -0.0036(5) 0.0006(5)
#=======================================================================
# 10. MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu2 . . 2.5642(4) no
I1 Cu2 . 7_555 2.5642(4) no
I2 Cu1 . . 2.5554(4) no
I2 Cu2 . . 2.5642(4) no
I3 Cu1 . . 2.5817(4) no
I3 Cu1 . 7_555 2.5817(4) no
I4 Cu1 . 7_555 2.5664(4) no
I4 Cu2 . . 2.5702(4) no
Cu1 Cu1 . 7_555 2.6911(5) no
Cu1 Cu2 . . 2.8837(5) no
Cu1 Cu2 . 7_555 2.7444(5) no
Cu2 Cu2 . 7_555 2.7436(5) no
P1 C1a . . 1.793(2) no
P1 C1b . . 1.787(2) no
P1 C1c . . 1.786(2) no
P1 C1d . . 1.794(2) no
O1 C8 . . 1.222(4) no
C7 C8 . . 1.498(5) no
C7 H71 . . 1.000 no
C7 H72 . . 1.000 no
C7 H73 . . 1.000 no
C8 C9 . . 1.495(6) no
C9 H91 . . 1.000 no
C9 H92 . . 1.000 no
C9 H93 . . 1.000 no
C1a C2a . . 1.399(3) no
C1a C6a . . 1.397(4) no
C2a C3a . . 1.385(5) no
C2a H2a . . 1.000(4) no
C3a C4a . . 1.394(5) no
C3a H3a . . 1.000(4) no
C4a C5a . . 1.390(5) no
C4a H4a . . 1.000(4) no
C5a C6a . . 1.386(5) no
C5a H5a . . 1.000(4) no
C6a H6a . . 1.000(4) no
C1b C2b . . 1.399(4) no
C1b C6b . . 1.397(4) no
C2b C3b . . 1.385(5) no
C2b H2b . . 1.000(4) no
C3b C4b . . 1.394(5) no
C3b H3b . . 1.000(4) no
C4b C5b . . 1.390(5) no
C4b H4b . . 1.000(4) no
C5b C6b . . 1.386(5) no
C5b H5b . . 1.000(4) no
C6b H6b . . 1.000(4) no
C1c C2c . . 1.399(4) no
C1c C6c . . 1.397(4) no
C2c C3c . . 1.385(5) no
C2c H2c . . 1.000(4) no
C3c C4c . . 1.394(5) no
C3c H3c . . 1.000(4) no
C4c C5c . . 1.390(5) no
C4c H4c . . 1.000(4) no
C5c C6c . . 1.386(5) no
C5c H5c . . 1.000(4) no
C6c H6c . . 1.000(4) no
C1d C2d . . 1.399(4) no
C1d C6d . . 1.397(4) no
C2d C3d . . 1.385(5) no
C2d H2d . . 1.000(4) no
C3d C4d . . 1.394(5) no
C3d H3d . . 1.000(4) no
C4d C5d . . 1.390(5) no
C4d H4d . . 1.000(4) no
C5d C6d . . 1.386(5) no
C5d H5d . . 1.000(4) no
C6d H6d . . 1.000(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu2 I1 Cu2 . . 7_555 64.687(13) no
Cu2 I1 Cu2 7_555 . . 64.687(13) no
Cu1 I2 Cu2 . . . 68.563(13) no
Cu1 I3 Cu1 . . 7_555 62.824(14) no
Cu1 I3 Cu1 7_555 . . 62.824(14) no
Cu1 I4 Cu2 7_555 . . 64.591(13) no
I2 Cu1 I3 . . . 117.934(15) no
I2 Cu1 I4 . . 7_555 119.075(16) no
I2 Cu1 Cu1 . . 7_555 105.100(15) no
I2 Cu1 Cu2 . . . 55.863(12) no
I2 Cu1 Cu2 . . 7_555 105.114(16) no
I3 Cu1 I4 . . 7_555 122.201(15) no
I3 Cu1 Cu1 . . 7_555 58.588(12) no
I3 Cu1 Cu2 . . . 109.833(15) no
I3 Cu1 Cu2 . . 7_555 114.318(17) no
I4 Cu1 Cu1 7_555 . 7_555 113.027(17) no
I4 Cu1 Cu2 7_555 . . 108.818(15) no
I4 Cu1 Cu2 7_555 . 7_555 57.772(12) no
Cu1 Cu1 Cu2 7_555 . . 58.862(13) no
Cu1 Cu1 Cu2 7_555 . 7_555 64.073(14) no
Cu2 Cu1 Cu2 . . 7_555 58.288(13) no
Cu2 Cu1 Cu2 7_555 . . 58.288(13) no
I1 Cu2 I2 . . . 119.147(15) no
I1 Cu2 I4 . . . 124.138(16) no
I1 Cu2 Cu1 . . . 108.764(15) no
I1 Cu2 Cu1 . . 7_555 113.183(16) no
I1 Cu2 Cu2 . . 7_555 57.657(11) no
I2 Cu2 I4 . . . 116.334(15) no
I2 Cu2 Cu1 . . . 55.574(12) no
I2 Cu2 Cu1 . . 7_555 103.343(15) no
I2 Cu2 Cu2 . . 7_555 104.894(16) no
I4 Cu2 Cu1 . . . 106.903(15) no
I4 Cu2 Cu1 . . 7_555 57.637(12) no
I4 Cu2 Cu2 . . 7_555 113.142(17) no
Cu1 Cu2 Cu1 . . 7_555 57.066(13) no
Cu1 Cu2 Cu2 . . 7_555 58.315(13) no
Cu1 Cu2 Cu1 7_555 . . 57.066(13) no
C1a P1 C1b . . . 111.81(10) no
C1a P1 C1c . . . 106.67(10) no
C1a P1 C1d . . . 110.67(10) no
C1b P1 C1c . . . 111.11(11) no
C1b P1 C1d . . . 105.64(11) no
C1c P1 C1d . . . 111.01(11) no
C8 C7 H71 . . . 109.5 no
C8 C7 H72 . . . 109.5 no
C8 C7 H73 . . . 109.5 no
H71 C7 H72 . . . 109.5 no
H71 C7 H73 . . . 109.5 no
H72 C7 H73 . . . 109.5 no
O1 C8 C7 . . . 121.7(3) no
O1 C8 C9 . . . 121.6(3) no
C7 C8 C9 . . . 116.7(3) no
C8 C9 H91 . . . 109.5 no
C8 C9 H92 . . . 109.5 no
C8 C9 H93 . . . 109.5 no
H91 C9 H92 . . . 109.5 no
H91 C9 H93 . . . 109.5 no
H92 C9 H93 . . . 109.5 no
P1 C1a C2a . . . 121.43(18) no
P1 C1a C6a . . . 118.50(18) no
C2a C1a C6a . . . 120.1(2) no
C1a C2a C3a . . . 119.7(3) no
C1a C2a H2a . . . 120.2(3) no
C3a C2a H2a . . . 120.2(3) no
C2a C3a C4a . . . 120.4(3) no
C2a C3a H3a . . . 119.8(3) no
C4a C3a H3a . . . 119.8(3) no
C3a C4a C5a . . . 119.7(3) no
C3a C4a H4a . . . 120.1(3) no
C5a C4a H4a . . . 120.1(3) no
C4a C5a C6a . . . 120.5(3) no
C4a C5a H5a . . . 119.8(3) no
C6a C5a H5a . . . 119.8(3) no
C1a C6a C5a . . . 119.7(3) no
C1a C6a H6a . . . 120.2(3) no
C5a C6a H6a . . . 120.2(3) no
P1 C1b C2b . . . 117.71(19) no
P1 C1b C6b . . . 122.2(2) no
C2b C1b C6b . . . 120.1(2) no
C1b C2b C3b . . . 119.7(3) no
C1b C2b H2b . . . 120.2(3) no
C3b C2b H2b . . . 120.2(3) no
C2b C3b C4b . . . 120.4(3) no
C2b C3b H3b . . . 119.8(3) no
C4b C3b H3b . . . 119.8(3) no
C3b C4b C5b . . . 119.7(3) no
C3b C4b H4b . . . 120.1(4) no
C5b C4b H4b . . . 120.1(3) no
C4b C5b C6b . . . 120.5(3) no
C4b C5b H5b . . . 119.8(3) no
C6b C5b H5b . . . 119.8(3) no
C1b C6b C5b . . . 119.7(3) no
C1b C6b H6b . . . 120.2(3) no
C5b C6b H6b . . . 120.2(3) no
P1 C1c C2c . . . 117.83(19) no
P1 C1c C6c . . . 122.0(2) no
C2c C1c C6c . . . 120.1(2) no
C1c C2c C3c . . . 119.7(3) no
C1c C2c H2c . . . 120.2(3) no
C3c C2c H2c . . . 120.2(3) no
C2c C3c C4c . . . 120.4(3) no
C2c C3c H3c . . . 119.8(3) no
C4c C3c H3c . . . 119.8(3) no
C3c C4c C5c . . . 119.7(3) no
C3c C4c H4c . . . 120.1(3) no
C5c C4c H4c . . . 120.1(3) no
C4c C5c C6c . . . 120.5(3) no
C4c C5c H5c . . . 119.8(3) no
C6c C5c H5c . . . 119.8(4) no
C1c C6c C5c . . . 119.7(3) no
C1c C6c H6c . . . 120.2(3) no
C5c C6c H6c . . . 120.2(3) no
P1 C1d C2d . . . 121.8(2) no
P1 C1d C6d . . . 118.11(19) no
C2d C1d C6d . . . 120.1(2) no
C1d C2d C3d . . . 119.7(3) no
C1d C2d H2d . . . 120.2(3) no
C3d C2d H2d . . . 120.2(3) no
C2d C3d C4d . . . 120.4(3) no
C2d C3d H3d . . . 119.8(4) no
C4d C3d H3d . . . 119.8(4) no
C3d C4d C5d . . . 119.7(3) no
C3d C4d H4d . . . 120.1(3) no
C5d C4d H4d . . . 120.1(4) no
C4d C5d C6d . . . 120.5(3) no
C4d C5d H5d . . . 119.8(4) no
C6d C5d H5d . . . 119.8(3) no
C1d C6d C5d . . . 119.7(3) no
C1d C6d H6d . . . 120.2(3) no
C5d C6d H6d . . . 120.2(3) no
# end Validation Reply Form