# 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