# Copyright The Royal Society of Chemistry, 1998 data_n2cup2 _audit_creation_date 97-09-23 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ; bis(acetonitrile)(bis(triphenylphosphine)copper(I) hexafluorphosphate ; _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety [(MeCN)2Cu(PPh3)2](PF6) #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum Cu1_P3_C40_H36_N2_F6 #ActaC _chemical_formula_weight 815.2 #ActaC _chemical_melting_point 168-170 #ActaC _computing_data_collection 'Enraf-Nonius CAD-4 Software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD-4 Software' #ActaC _computing_data_reduction xtal_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 15.616(3) #ActaC _cell_length_b 27.380(10) #ActaC _cell_length_c 9.194(7) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 95.32(5) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3914(3) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 6 #ActaC _cell_measurement_theta_min 13.2 #ActaC _cell_measurement_theta_max 18.1 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation 'from MeOH slution' _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.40 #ActaC _exptl_crystal_size_mid 0.37 #ActaC _exptl_crystal_size_min 0.32 #ActaC _exptl_crystal_density_diffrn 1.383 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1672.00 #ActaC _exptl_absorpt_process_details analytical _exptl_absorpt_coefficient_mu 0.74 #ActaC _exptl_absorpt_correction_type analytical #ActaC _exptl_absorpt_correction_T_min 0.77 #ActaC _exptl_absorpt_correction_T_max 0.81 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source 'Molybdenum tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 6 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time '1hour' #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 10 0 0 -10 0 0 0 24 0 0 -24 0 0 0 6 0 0 -6 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 7033 #ActaC _diffrn_reflns_av_R_equivalents - #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 18 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 32 #ActaC _diffrn_reflns_limit_l_min -10 #ActaC _diffrn_reflns_limit_l_max 10 #ActaC _diffrn_reflns_theta_min 1.49 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC Cu ? 0 4 .263001 1.266 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 12 .090027 .094971 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 C ? 0 160 .002014 .002014 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 124 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004028 .002991 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 F ? 0 24 .013977 .01001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Cu .30446(4) .39635(2) .38469(6) .0449(3) Uani ? ? P1 .33478(8) .31544(5) .42379(13) .0424(7) Uani ? ? C111 .2606(3) .27845(19) .5188(5) .050(3) Uani ? ? C112 .2020(3) .3016(2) .5973(6) .067(4) Uani ? ? C113 .1435(4) .2746(3) .6715(7) .088(5) Uani ? ? C114 .1459(4) .2249(3) .6655(8) .093(5) Uani ? ? C115 .2040(5) .2014(3) .5875(7) .094(5) Uani ? ? C116 .2612(4) .2277(2) .5159(6) .070(4) Uani ? ? C121 .3445(3) .27976(18) .2570(5) .047(3) Uani ? ? C122 .2862(4) .2885(2) .1393(6) .069(4) Uani ? ? C123 .2871(5) .2615(3) .0127(7) .090(5) Uani ? ? C124 .3479(6) .2265(3) .0025(8) .093(6) Uani ? ? C125 .4072(5) .2169(2) .1170(8) .089(5) Uani ? ? C126 .4057(4) .2439(2) .2450(6) .070(4) Uani ? ? C131 .4378(3) .30714(16) .5305(5) .043(3) Uani ? ? C132 .4458(3) .28808(18) .6698(6) .057(3) Uani ? ? C133 .5260(4) .2866(2) .7485(6) .077(4) Uani ? ? C134 .5979(4) .3039(2) .6910(7) .081(4) Uani ? ? C135 .5898(3) .3234(2) .5525(7) .073(4) Uani ? ? C136 .5113(3) .32580(19) .4731(5) .054(3) Uani ? ? P2 .17864(7) .43560(5) .40908(13) .0402(7) Uani ? ? C211 .0826(3) .41633(18) .2940(5) .040(3) Uani ? ? C212 .0173(3) .44885(19) .2471(5) .055(3) Uani ? ? C213 -.0570(3) .4319(2) .1702(6) .067(4) Uani ? ? C214 -.0665(4) .3832(3) .1369(7) .077(4) Uani ? ? C215 -.0022(4) .3514(2) .1822(7) .080(4) Uani ? ? C216 .0723(3) .3677(2) .2601(6) .061(4) Uani ? ? C221 .1432(3) .43135(17) .5925(5) .043(3) Uani ? ? C222 .0607(3) .4178(2) .6207(5) .059(3) Uani ? ? C223 .0395(3) .4138(2) .7636(6) .074(4) Uani ? ? C224 .0994(4) .4233(3) .8780(6) .080(4) Uani ? ? C225 .1805(4) .4374(3) .8508(6) .078(4) Uani ? ? C226 .2026(3) .4417(2) .7092(5) .059(3) Uani ? ? C231 .1864(3) .50094(17) .3745(5) .041(3) Uani ? ? C232 .2138(3) .5151(2) .2408(6) .059(3) Uani ? ? C233 .2237(3) .5643(2) .2088(6) .070(4) Uani ? ? C234 .2076(3) .5990(2) .3085(7) .069(4) Uani ? ? C235 .1808(4) .5853(2) .4406(7) .073(4) Uani ? ? C236 .1698(3) .5366(2) .4745(6) .060(4) Uani ? ? N1 .4030(3) .42897(15) .5117(5) .056(3) Uani ? ? C1 .4649(3) .43987(19) .5742(6) .054(3) Uani ? ? C11 .5475(4) .4532(2) .6544(6) .077(4) Uani ? ? N2 .3453(3) .40687(16) .1827(5) .058(3) Uani ? ? C2 .3729(3) .4034(2) .0749(6) .061(4) Uani ? ? C21 .4090(4) .3988(3) -.0642(6) .098(5) Uani ? ? P .13002(11) .05976(7) .6716(2) .0757(12) Uani ? ? F1 .1184(3) .08920(16) .5243(4) .122(3) Uani ? ? F2 .1418(3) .02887(18) .8142(5) .154(4) Uani ? ? F3 .0363(8) .0372(5) .633(2) .117(9) Uani ? ? F4 .1666(15) .0148(6) .5857(19) .157(11) Uani ? ? F5 .2187(11) .0804(9) .690(3) .138(13) Uani ? ? F6 .0885(14) .1036(4) .729(2) .148(11) Uani ? ? F3' .109(3) .0181(10) .586(3) .23(3) Uani ? ? F4' .2303(17) .060(2) .675(4) .16(2) Uani ? ? F5' .151(3) .1077(7) .780(2) .161(18) Uani ? ? F6' .0381(16) .068(2) .723(4) .20(3) Uani ? ? H112 .20116 .33722 .59954 .08300 Uiso ? ? H113 .10360 .29238 .73109 .10700 Uiso ? ? H114 .10271 .20746 .71218 .11400 Uiso ? ? H115 .20291 .16607 .58796 .11700 Uiso ? ? H116 .30425 .21142 .46040 .08900 Uiso ? ? H122 .24026 .31345 .14111 .08600 Uiso ? ? H123 .24735 .26577 -.07522 .11500 Uiso ? ? H124 .35035 .20733 -.08698 .11600 Uiso ? ? H125 .44972 .19211 .10579 .11000 Uiso ? ? H126 .44805 .23643 .32907 .08800 Uiso ? ? H132 .39616 .27537 .71583 .07000 Uiso ? ? H133 .53353 .27382 .84797 .09500 Uiso ? ? H134 .65474 .30263 .74895 .10400 Uiso ? ? H135 .64077 .33432 .50928 .08900 Uiso ? ? H136 .50636 .34096 .37559 .06500 Uiso ? ? H212 .02476 .48426 .26510 .06900 Uiso ? ? H213 -.10409 .45461 .14037 .08300 Uiso ? ? H214 -.11786 .37249 .07995 .09800 Uiso ? ? H215 -.00933 .31673 .16038 .09900 Uiso ? ? H216 .11899 .34480 .28823 .07600 Uiso ? ? H222 .01802 .41131 .53588 .07300 Uiso ? ? H223 -.01875 .40469 .78281 .09300 Uiso ? ? H224 .08565 .41863 .97572 .10000 Uiso ? ? H225 .22255 .44711 .93390 .09800 Uiso ? ? H226 .26045 .45218 .69190 .07500 Uiso ? ? H232 .22614 .48950 .16881 .07400 Uiso ? ? H233 .24230 .57336 .11534 .08800 Uiso ? ? H234 .21643 .63412 .28812 .08600 Uiso ? ? H235 .16805 .61029 .50896 .09100 Uiso ? ? H236 .15014 .52768 .56931 .07600 Uiso ? ? H11a .57486 .42647 .70776 .10900 Uiso ? ? H11b .54213 .47952 .72375 .10900 Uiso ? ? H11c .58352 .46423 .58041 .10900 Uiso ? ? H21a .46012 .37947 -.06033 .11500 Uiso ? ? H21b .42280 .43036 -.10521 .11500 Uiso ? ? H21c .36817 .38477 -.13716 .11500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Cu .0370(3) .0524(4) .0460(4) .0050(3) .0089(3) .0067(3) P1 .0366(7) .0476(8) .0432(8) -.0005(6) .0045(6) .0055(6) C111 .039(3) .062(4) .049(3) -.005(3) .002(2) .012(3) C112 .052(3) .083(4) .070(4) .005(3) .019(3) .027(3) C113 .064(4) .123(6) .081(5) .012(4) .027(3) .039(5) C114 .071(5) .127(7) .081(5) -.035(5) .006(4) .043(5) C115 .107(6) .087(5) .088(5) -.036(5) .011(4) .024(4) C116 .077(4) .061(4) .075(4) -.021(3) .019(3) .005(3) C121 .051(3) .045(3) .045(3) -.007(3) .006(3) .001(3) C122 .072(4) .078(4) .056(4) -.006(3) -.011(3) -.004(3) C123 .111(6) .099(6) .055(4) -.023(5) -.021(4) -.007(4) C124 .128(7) .089(6) .064(5) -.040(5) .027(5) -.020(4) C125 .097(5) .084(5) .091(5) -.008(4) .028(4) -.033(4) C126 .071(4) .068(4) .071(4) .001(3) .007(3) -.016(3) C131 .044(3) .036(3) .048(3) .005(2) -.000(2) -.003(2) C132 .062(4) .057(4) .049(3) -.003(3) -.004(3) .010(3) C133 .086(5) .082(5) .058(4) -.005(4) -.025(4) .018(3) C134 .055(4) .091(5) .092(5) .000(4) -.027(4) .009(4) C135 .041(3) .085(5) .092(5) .003(3) .002(3) .000(4) C136 .039(3) .062(4) .060(3) .002(3) .005(3) .005(3) P2 .0336(7) .0512(8) .0363(7) .0043(6) .0054(5) .0018(6) C211 .038(3) .052(3) .032(3) -.003(2) .009(2) -.001(2) C212 .046(3) .062(4) .057(3) .008(3) -.000(3) -.008(3) C213 .043(3) .088(5) .069(4) .006(3) -.002(3) -.002(4) C214 .055(4) .091(5) .081(5) -.020(4) -.013(3) .000(4) C215 .082(5) .052(4) .103(5) -.015(3) -.009(4) .002(4) C216 .056(4) .059(4) .065(4) -.006(3) -.010(3) .006(3) C221 .044(3) .052(3) .033(3) .007(2) .006(2) -.000(2) C222 .048(3) .090(4) .040(3) -.001(3) .008(2) .004(3) C223 .061(4) .113(5) .053(4) -.008(4) .025(3) .006(4) C224 .080(4) .124(6) .037(3) .002(4) .015(3) -.000(4) C225 .067(4) .124(6) .041(3) -.001(4) -.003(3) -.006(4) C226 .050(3) .090(4) .039(3) -.002(3) .004(3) -.005(3) C231 .033(3) .050(3) .041(3) .005(2) .003(2) .000(2) C232 .064(4) .063(4) .052(3) .012(3) .015(3) .007(3) C233 .062(4) .080(5) .071(4) .004(3) .022(3) .025(4) C234 .055(3) .060(4) .092(5) -.008(3) .001(3) .014(4) C235 .085(5) .058(4) .077(4) .009(3) .003(4) -.013(3) C236 .069(4) .053(4) .059(4) .002(3) .011(3) -.006(3) N1 .050(3) .051(3) .067(3) -.002(2) .005(2) -.006(2) C1 .055(4) .046(3) .062(4) .000(3) .010(3) -.001(3) C11 .057(4) .083(5) .087(5) -.014(3) -.006(3) .001(4) N2 .058(3) .068(3) .050(3) .011(2) .014(2) .011(2) C2 .058(3) .072(4) .052(3) .009(3) .008(3) .013(3) C21 .088(5) .153(7) .058(4) .019(5) .030(3) -.007(4) P .0654(11) .0742(12) .0897(14) .0024(10) .0187(10) .0140(11) F1 .116(3) .141(4) .109(3) -.004(3) .004(3) .037(3) F2 .129(4) .176(5) .158(4) -.005(3) .026(3) .094(4) F3 .078(7) .108(9) .165(12) -.031(6) .010(7) .031(8) F4 .188(15) .098(8) .193(11) .062(10) .056(12) -.013(9) F5 .056(8) .163(15) .188(17) -.042(9) -.028(9) .058(11) F6 .131(11) .102(7) .228(15) -.017(8) .102(11) -.080(8) F3' .24(4) .15(2) .30(3) -.08(2) -.02(3) -.14(2) F4' .072(12) .28(4) .128(17) .038(17) .055(11) .07(2) F5' .24(3) .128(13) .115(12) -.029(19) .033(16) -.019(9) F6' .089(14) .32(4) .20(2) .07(2) .080(16) .06(3) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details ; sfls__F_____calc_weight______full_matrix MeCN hydrogen atoms omitted ; _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme statistical #ActaC _refine_ls_hydrogen_treatment constrained #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 597(381) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4039 #ActaC _refine_ls_number_parameters 507 #ActaC _refine_ls_number_restraints ? #ActaC _refine_ls_number_constraints ? #ActaC _refine_ls_R_factor_all 0.083 #ActaC _refine_ls_R_factor_obs 0.047 #ActaC _refine_ls_wR_factor_all 0.053 #ActaC _refine_ls_wR_factor_obs 0.045 #ActaC _refine_ls_goodness_of_fit_all 1.33 #ActaC _refine_ls_goodness_of_fit_obs 1,52 #ActaC _refine_ls_shift/esd_max 0.10 #ActaC _refine_ls_shift/esd_mean 0.006 #ActaC _refine_diff_density_min -0.23 #ActaC _refine_diff_density_max 0.37 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Cu P1 2.2868(17) . . ? Cu P2 2.2688(14) . . ? Cu N1 2.049(4) . . ? Cu N2 2.039(4) . . ? P1 C111 1.821(5) . . ? P1 C121 1.836(5) . . ? P1 C131 1.819(4) . . ? C111 C112 1.372(8) . . ? C111 C116 1.391(8) . . ? C112 C113 1.401(9) . . ? C112 H112 .976(6) . . ? C113 C114 1.364(12) . . ? C113 H113 .993(7) . . ? C114 C115 1.368(11) . . ? C114 H114 .960(8) . . ? C115 C116 1.363(10) . . ? C115 H115 .968(7) . . ? C116 H116 .987(6) . . ? C121 C122 1.369(7) . . ? C121 C126 1.382(8) . . ? C122 C123 1.380(9) . . ? C122 H122 .992(6) . . ? C123 C124 1.359(11) . . ? C123 H123 .979(6) . . ? C124 C125 1.361(10) . . ? C124 H124 .980(7) . . ? C125 C126 1.392(9) . . ? C125 H125 .961(7) . . ? C126 H126 .991(5) . . ? C131 C132 1.378(7) . . ? C131 C136 1.404(7) . . ? C132 C133 1.387(8) . . ? C132 H132 .981(5) . . ? C133 C134 1.369(9) . . ? C133 H133 .976(6) . . ? C134 C135 1.376(9) . . ? C134 H134 .993(6) . . ? C135 C136 1.369(7) . . ? C135 H135 .969(6) . . ? C136 H136 .985(5) . . ? P2 C211 1.831(4) . . ? P2 C221 1.827(5) . . ? P2 C231 1.823(5) . . ? C211 C212 1.393(7) . . ? C211 C216 1.373(7) . . ? C212 C213 1.381(7) . . ? C212 H212 .989(5) . . ? C213 C214 1.374(9) . . ? C213 H213 .982(6) . . ? C214 C215 1.364(9) . . ? C214 H214 .962(6) . . ? C215 C216 1.382(8) . . ? C215 H215 .975(6) . . ? C216 H216 .979(5) . . ? C221 C222 1.388(7) . . ? C221 C226 1.381(6) . . ? C222 C223 1.389(8) . . ? C222 H222 .994(5) . . ? C223 C224 1.367(8) . . ? C223 H223 .975(6) . . ? C224 C225 1.369(9) . . ? C224 H224 .952(6) . . ? C225 C226 1.382(7) . . ? C225 H225 .996(5) . . ? C226 H226 .975(5) . . ? C231 C232 1.394(7) . . ? C231 C236 1.382(7) . . ? C232 C233 1.390(9) . . ? C232 H232 .995(5) . . ? C233 C234 1.361(9) . . ? C233 H233 .965(6) . . ? C234 C235 1.373(9) . . ? C234 H234 .991(6) . . ? C235 C236 1.384(8) . . ? C235 H235 .962(6) . . ? C236 H236 .981(5) . . ? N1 C1 1.118(7) . . ? C1 C11 1.471(8) . . ? C11 H11a .958(6) . . ? C11 H11b .972(6) . . ? C11 H11c .970(6) . . ? N2 C2 1.120(7) . . ? C2 C21 1.450(8) . . ? C21 H21a .956(7) . . ? C21 H21b .975(7) . . ? C21 H21c .961(6) . . ? P F1 1.572(5) . . ? P F2 1.557(5) . . ? P F3 1.598(13) . . ? P F4 1.597(18) . . ? P F5 1.491(18) . . ? P F6 1.485(17) . . ? P F3' 1.41(3) . . ? P F4' 1.56(3) . . ? P F5' 1.66(2) . . ? P F6' 1.57(3) . . ? F3 F3' 1.36(5) . . ? F3 F6' 1.18(5) . . ? F4 F3' .90(6) . . ? F4 F4' 1.75(5) . . ? F5 F4' .60(6) . . ? F5 F5' 1.59(5) . . ? F6 F5' 1.05(5) . . ? F6 F6' 1.25(5) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Cu C111 3.545(5) . . ? Cu C112 3.700(6) . . ? Cu C121 3.478(5) . . ? Cu C131 3.403(4) . . ? Cu C211 3.530(4) . . ? Cu C221 3.435(5) . . ? Cu C231 3.403(5) . . ? Cu C1 3.150(5) . . ? Cu C2 3.139(6) . . ? P1 C112 2.757(6) . . ? P1 C116 2.827(6) . . ? P1 C122 2.755(6) . . ? P1 C126 2.847(6) . . ? P1 C132 2.821(5) . . ? P1 C136 2.767(5) . . ? C111 C113 2.410(8) . . ? C111 C114 2.762(9) . . ? C111 C115 2.394(9) . . ? C111 C121 2.845(7) . . ? C111 C131 2.868(6) . . ? C111 H112 2.032(5) . . ? C111 H116 2.047(5) . . ? C112 C114 2.382(10) . . ? C112 C115 2.745(9) . . ? C112 C116 2.375(8) . . ? C112 H113 2.071(6) . . ? C113 C115 2.376(10) . . ? C113 C116 2.751(9) . . ? C113 H112 2.073(8) . . ? C113 H114 1.993(8) . . ? C114 C116 2.366(9) . . ? C114 H113 2.071(8) . . ? C114 H115 2.003(8) . . ? C115 H114 2.044(8) . . ? C115 H116 2.057(8) . . ? C116 H115 2.055(6) . . ? C121 C123 2.393(8) . . ? C121 C124 2.762(9) . . ? C121 C125 2.411(9) . . ? C121 C131 2.885(7) . . ? C121 H122 2.077(5) . . ? C121 H126 2.064(5) . . ? C122 C124 2.370(10) . . ? C122 C125 2.744(9) . . ? C122 C126 2.362(8) . . ? C123 C125 2.365(10) . . ? C123 C126 2.737(9) . . ? C123 H122 2.028(7) . . ? C123 H124 2.045(7) . . ? C124 C126 2.374(9) . . ? C124 H123 1.981(8) . . ? C124 H125 2.009(8) . . ? C125 H124 2.016(7) . . ? C125 H126 2.065(7) . . ? C126 H125 2.069(6) . . ? C131 C133 2.392(7) . . ? C131 C134 2.784(7) . . ? C131 C135 2.406(7) . . ? C131 H132 2.071(5) . . ? C131 H136 2.077(5) . . ? C132 C134 2.403(8) . . ? C132 C135 2.758(8) . . ? C132 C136 2.393(7) . . ? C132 H133 2.072(5) . . ? C133 C135 2.364(9) . . ? C133 C136 2.740(8) . . ? C133 H132 2.046(6) . . ? C133 H134 2.057(7) . . ? C134 C136 2.386(8) . . ? C134 H133 2.010(7) . . ? C134 H135 2.035(7) . . ? C135 H134 2.067(6) . . ? C135 H136 2.045(6) . . ? C136 H135 2.031(5) . . ? P2 C212 2.829(5) . . ? P2 C216 2.770(5) . . ? P2 C222 2.842(5) . . ? P2 C226 2.755(5) . . ? P2 C232 2.755(6) . . ? P2 C236 2.836(6) . . ? C211 C213 2.402(7) . . ? C211 C214 2.777(7) . . ? C211 C215 2.391(8) . . ? C211 C221 2.849(6) . . ? C211 C231 2.884(6) . . ? C211 H212 2.074(5) . . ? C211 H216 2.041(5) . . ? C212 C214 2.393(8) . . ? C212 C215 2.745(8) . . ? C212 C216 2.381(8) . . ? C212 H213 2.058(5) . . ? C213 C215 2.363(9) . . ? C213 C216 2.745(8) . . ? C213 H212 2.059(6) . . ? C213 H214 2.023(6) . . ? C214 C216 2.388(8) . . ? C214 H213 2.044(7) . . ? C214 H215 2.029(7) . . ? C215 H214 2.041(6) . . ? C215 H216 2.055(6) . . ? C216 H215 2.048(5) . . ? C221 C223 2.408(7) . . ? C221 C224 2.781(7) . . ? C221 C225 2.397(7) . . ? C221 C231 2.890(7) . . ? C221 H222 2.051(4) . . ? C221 H226 2.050(4) . . ? C222 C224 2.391(7) . . ? C222 C225 2.744(7) . . ? C222 C226 2.380(7) . . ? C222 H223 2.058(5) . . ? C223 C225 2.363(8) . . ? C223 C226 2.749(8) . . ? C223 H222 2.090(6) . . ? C223 H224 2.020(6) . . ? C224 C226 2.391(8) . . ? C224 H223 2.033(6) . . ? C224 H225 2.050(6) . . ? C225 H224 2.024(6) . . ? C225 H226 2.048(6) . . ? C226 H225 2.066(5) . . ? C231 C233 2.415(8) . . ? C231 C234 2.780(7) . . ? C231 C235 2.393(8) . . ? C231 H232 2.068(5) . . ? C231 H236 2.062(5) . . ? C232 C234 2.385(8) . . ? C232 C235 2.741(8) . . ? C232 C236 2.390(8) . . ? C232 H233 2.041(5) . . ? C233 C235 2.364(9) . . ? C233 C236 2.763(8) . . ? C233 H232 2.081(7) . . ? C233 H234 2.053(7) . . ? C234 C236 2.401(8) . . ? C234 H233 2.030(7) . . ? C234 H235 2.021(7) . . ? C235 H234 2.051(6) . . ? C235 H236 2.056(6) . . ? C236 H235 2.043(6) . . ? N1 C11 2.589(7) . . ? C1 H11a 2.050(5) . . ? C1 H11b 2.053(5) . . ? C1 H11c 1.965(5) . . ? N2 C21 2.570(8) . . ? C2 F6' 2.91(3) . 4_554 ? C2 H21a 2.037(6) . . ? C2 H21b 2.033(6) . . ? C2 H21c 2.011(6) . . ? F1 F3 2.216(16) . . ? F1 F4 2.226(17) . . ? F1 F5 2.10(2) . . ? F1 F6 2.02(2) . . ? F1 F3' 2.04(3) . . ? F1 F4' 2.27(3) . . ? F1 F5' 2.41(2) . . ? F1 F6' 2.38(4) . . ? F2 F3 2.244(16) . . ? F2 F4 2.206(19) . . ? F2 F5 2.23(2) . . ? F2 F6 2.316(15) . . ? F2 F3' 2.14(3) . . ? F2 F4' 2.15(4) . . ? F2 F5' 2.19(2) . . ? F2 F6' 2.05(4) . . ? F3 F4 2.21(3) . . ? F3 F6 2.15(2) . . ? F3 F5' 2.88(4) . . ? F4 F5 2.16(3) . . ? F4 F6' 2.87(4) . . ? F5 F6 2.19(3) . . ? F5 F3' 2.54(4) . . ? F5 F6' 2.88(3) . . ? F6 F3' 2.72(3) . . ? F6 F4' 2.60(4) . . ? F3' F4' 2.30(6) . . ? F3' F6' 2.23(6) . . ? F4' F5' 2.09(5) . . ? F5' F6' 2.09(6) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC P1 Cu P2 127.73(5) . . . ? P1 Cu N1 101.48(12) . . . ? P1 Cu N2 101.67(13) . . . ? P2 Cu N1 110.42(13) . . . ? P2 Cu N2 111.71(12) . . . ? N1 Cu N2 100.12(18) . . . ? Cu P1 C111 118.85(17) . . . ? Cu P1 C121 114.59(16) . . . ? Cu P1 C131 111.45(15) . . . ? C111 P1 C121 102.1(2) . . . ? C111 P1 C131 104.0(2) . . . ? C121 P1 C131 104.3(2) . . . ? P1 C111 C112 118.7(4) . . . ? P1 C111 C116 122.8(4) . . . ? C112 C111 C116 118.5(5) . . . ? C111 C112 C113 120.7(6) . . . ? C111 C112 H112 119.0(5) . . . ? C113 C112 H112 120.3(6) . . . ? C112 C113 C114 119.0(6) . . . ? C112 C113 H113 118.8(7) . . . ? C114 C113 H113 122.2(7) . . . ? C113 C114 C115 120.9(7) . . . ? C113 C114 H114 117.1(7) . . . ? C115 C114 H114 121.9(8) . . . ? C114 C115 C116 120.1(7) . . . ? C114 C115 H115 117.1(7) . . . ? C116 C115 H115 122.8(7) . . . ? C111 C116 C115 120.8(6) . . . ? C111 C116 H116 117.8(5) . . . ? C115 C116 H116 121.4(6) . . . ? P1 C121 C122 117.8(4) . . . ? P1 C121 C126 123.8(4) . . . ? C122 C121 C126 118.4(5) . . . ? C121 C122 C123 121.0(6) . . . ? C121 C122 H122 122.5(5) . . . ? C123 C122 H122 116.5(5) . . . ? C122 C123 C124 119.9(6) . . . ? C122 C123 H123 125.2(7) . . . ? C124 C123 H123 114.9(7) . . . ? C123 C124 C125 120.8(7) . . . ? C123 C124 H124 121.2(7) . . . ? C125 C124 H124 118.0(8) . . . ? C124 C125 C126 119.2(6) . . . ? C124 C125 H125 118.7(7) . . . ? C126 C125 H125 122.1(7) . . . ? C121 C126 C125 120.7(5) . . . ? C121 C126 H126 120.0(5) . . . ? C125 C126 H126 119.2(6) . . . ? P1 C131 C132 123.3(4) . . . ? P1 C131 C136 117.8(3) . . . ? C132 C131 C136 118.6(4) . . . ? C131 C132 C133 119.7(5) . . . ? C131 C132 H132 121.8(5) . . . ? C133 C132 H132 118.4(5) . . . ? C132 C133 C134 121.4(5) . . . ? C132 C133 H133 121.6(6) . . . ? C134 C133 H133 117.1(6) . . . ? C133 C134 C135 119.0(5) . . . ? C133 C134 H134 120.3(6) . . . ? C135 C134 H134 120.7(6) . . . ? C134 C135 C136 120.8(5) . . . ? C134 C135 H135 119.4(5) . . . ? C136 C135 H135 119.7(6) . . . ? C131 C136 C135 120.4(5) . . . ? C131 C136 H136 119.8(4) . . . ? C135 C136 H136 119.8(5) . . . ? Cu P2 C211 118.46(16) . . . ? Cu P2 C221 113.59(15) . . . ? Cu P2 C231 112.07(14) . . . ? C211 P2 C221 102.3(2) . . . ? C211 P2 C231 104.2(2) . . . ? C221 P2 C231 104.7(2) . . . ? P2 C211 C212 122.2(4) . . . ? P2 C211 C216 118.9(4) . . . ? C212 C211 C216 118.8(4) . . . ? C211 C212 C213 120.0(5) . . . ? C211 C212 H212 120.2(4) . . . ? C213 C212 H212 119.7(5) . . . ? C212 C213 C214 120.6(5) . . . ? C212 C213 H213 120.1(6) . . . ? C214 C213 H213 119.3(5) . . . ? C213 C214 C215 119.3(5) . . . ? C213 C214 H214 118.9(6) . . . ? C215 C214 H214 121.7(7) . . . ? C214 C215 C216 120.8(5) . . . ? C214 C215 H215 119.4(6) . . . ? C216 C215 H215 119.7(6) . . . ? C211 C216 C215 120.4(5) . . . ? C211 C216 H216 119.4(5) . . . ? C215 C216 H216 120.1(5) . . . ? P2 C221 C222 123.7(3) . . . ? P2 C221 C226 117.7(4) . . . ? C222 C221 C226 118.6(4) . . . ? C221 C222 C223 120.3(4) . . . ? C221 C222 H222 118.0(5) . . . ? C223 C222 H222 121.7(5) . . . ? C222 C223 C224 120.4(5) . . . ? C222 C223 H223 120.0(5) . . . ? C224 C223 H223 119.6(6) . . . ? C223 C224 C225 119.5(5) . . . ? C223 C224 H224 120.1(6) . . . ? C225 C224 H224 120.3(6) . . . ? C224 C225 C226 120.8(5) . . . ? C224 C225 H225 119.3(5) . . . ? C226 C225 H225 119.7(6) . . . ? C221 C226 C225 120.4(5) . . . ? C221 C226 H226 119.9(5) . . . ? C225 C226 H226 119.6(5) . . . ? P2 C231 C232 117.2(4) . . . ? P2 C231 C236 123.9(4) . . . ? C232 C231 C236 118.8(5) . . . ? C231 C232 C233 120.4(5) . . . ? C231 C232 H232 119.0(5) . . . ? C233 C232 H232 120.7(5) . . . ? C232 C233 C234 120.2(6) . . . ? C232 C233 H233 119.1(6) . . . ? C234 C233 H233 120.7(6) . . . ? C233 C234 C235 119.7(6) . . . ? C233 C234 H234 120.8(6) . . . ? C235 C234 H234 119.4(6) . . . ? C234 C235 C236 121.1(6) . . . ? C234 C235 H235 118.8(6) . . . ? C236 C235 H235 120.0(6) . . . ? C231 C236 C235 119.8(5) . . . ? C231 C236 H236 120.5(5) . . . ? C235 C236 H236 119.7(5) . . . ? Cu N1 C1 167.8(4) . . . ? N1 C1 C11 178.4(6) . . . ? C1 C11 H11a 113.4(5) . . . ? C1 C11 H11b 112.8(5) . . . ? C1 C11 H11c 105.3(5) . . . ? H11a C11 H11b 107.0(5) . . . ? H11a C11 H11c 109.7(6) . . . ? H11b C11 H11c 108.6(6) . . . ? Cu N2 C2 166.4(4) . . . ? N2 C2 C21 179.7(6) . . . ? C2 C21 H21a 114.0(5) . . . ? C2 C21 H21b 112.4(6) . . . ? C2 C21 H21c 111.3(6) . . . ? H21a C21 H21b 106.9(6) . . . ? H21a C21 H21c 107.6(7) . . . ? H21b C21 H21c 103.9(6) . . . ? F1 P F2 177.9(3) . . . ? F1 P F3 88.7(6) . . . ? F1 P F4 89.2(6) . . . ? F1 P F5 86.4(9) . . . ? F1 P F6 82.8(8) . . . ? F1 P F3' 86.0(12) . . . ? F1 P F4' 92.8(14) . . . ? F1 P F5' 96.4(7) . . . ? F1 P F6' 98.7(16) . . . ? F2 P F3 90.7(6) . . . ? F2 P F4 88.8(6) . . . ? F2 P F5 94.1(9) . . . ? F2 P F6 99.2(8) . . . ? F2 P F3' 92.1(12) . . . ? F2 P F4' 86.9(15) . . . ? F2 P F5' 85.6(7) . . . ? F2 P F6' 82.1(16) . . . ? F3 P F4 87.4(10) . . . ? F3 P F5 173.8(11) . . . ? F3 P F6 88.3(9) . . . ? F3 P F3' 53(2) . . . ? F3 P F4' 155(2) . . . ? F3 P F5' 124.3(19) . . . ? F3 P F6' 43.8(18) . . . ? F4 P F5 88.7(12) . . . ? F4 P F6 171.0(10) . . . ? F4 P F3' 34(2) . . . ? F4 P F4' 67(2) . . . ? F4 P F5' 148(2) . . . ? F4 P F6' 130(2) . . . ? F5 P F6 94.8(12) . . . ? F5 P F3' 122(2) . . . ? F5 P F4' 23(2) . . . ? F5 P F5' 60(2) . . . ? F5 P F6' 141(2) . . . ? F6 P F3' 140(2) . . . ? F6 P F4' 117(2) . . . ? F6 P F5' 38.4(19) . . . ? F6 P F6' 48(2) . . . ? F3' P F4' 101(3) . . . ? F3' P F5' 177(2) . . . ? F3' P F6' 97(3) . . . ? F4' P F5' 81(2) . . . ? F4' P F6' 159(2) . . . ? F5' P F6' 81(2) . . . ? P F3 F3' 56.3(15) . . . ? P F3 F6' 66.8(14) . . . ? F3' F3 F6' 122(2) . . . ? P F4 F3' 61(2) . . . ? P F4 F4' 55.5(13) . . . ? F3' F4 F4' 117(3) . . . ? P F5 F4' 86(4) . . . ? P F5 F5' 65.3(16) . . . ? F4' F5 F5' 141(4) . . . ? P F6 F5' 80.0(18) . . . ? P F6 F6' 69(2) . . . ? F5' F6 F6' 131(3) . . . ? P F3' F3 70.4(17) . . . ? P F3' F4 84(3) . . . ? F3 F3' F4 154(3) . . . ? P F4' F4 57.3(14) . . . ? P F4' F5 72(3) . . . ? F4 F4' F5 126(4) . . . ? P F5' F5 54.6(11) . . . ? P F5' F6 61.6(15) . . . ? F5 F5' F6 111(2) . . . ? P F6' F3 69(2) . . . ? P F6' F6 62.3(15) . . . ? F3 F6' F6 124(3) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 32 _reflns_limit_l_min -10 _reflns_limit_l_max 10 _reflns_number_total 6863 #ActaC _reflns_number_observed 6863 #ActaC _reflns_observed_criterion refl_observed_if_F____>_***__sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 13.69 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 3.2671 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; P.C.Healy Griffith University Division of Science and Technology Nathan 4111 Queensland Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (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_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #==END data_pchclo _audit_creation_date 97-09-23 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic #ActaC ; bis(acetonitrile)bis(triphenylphosphine)copper(I) perchlorate ; _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety [(MeCN)2Cu(PPh3)2][ClO4] #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum Cu1_P2_C40_H36_N2_Cl1_O4 #ActaC _chemical_formula_weight 769.69 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'ENRAF-Nonius CAD-4 software' #ActaC _computing_cell_refinement 'ENRAF-Nonius CAD-4 software' #ActaC _computing_data_reduction xtal_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 15.434(2) #ActaC _cell_length_b 26.958(3) #ActaC _cell_length_c 9.199(2) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 94.68(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3814.7(11) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 19.2 #ActaC _cell_measurement_theta_max 19.6 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation 'from MeOH solution' _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.62 #ActaC _exptl_crystal_size_mid 0.60 #ActaC _exptl_crystal_size_min 0.45 #ActaC _exptl_crystal_density_diffrn 1.34 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1592 #ActaC _exptl_absorpt_process_details gaussian _exptl_absorpt_coefficient_mu 0.77 #ActaC _exptl_absorpt_correction_type integration #ActaC _exptl_absorpt_correction_T_min 0.73 #ActaC _exptl_absorpt_correction_T_max 0.86 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source 'Molybdenum tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 1hour #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 10 12 -5 -10 12 5 -10 -12 5 10 -12 -5 6 9 7 -6 -9 -7 6 -9 7 -6 9 -7 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number .136900+05 #ActaC _diffrn_reflns_av_R_equivalents .041 #ActaC _diffrn_reflns_av_sigmaI/netI .045 #ActaC _diffrn_reflns_limit_h_min -18 #ActaC _diffrn_reflns_limit_h_max 18 #ActaC _diffrn_reflns_limit_k_min -32 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -10 #ActaC _diffrn_reflns_limit_l_max 10 #ActaC _diffrn_reflns_theta_min 1.51 #ActaC _diffrn_reflns_theta_max 24.98 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC Cu ? 0 4 .263001 1.266 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .090027 .094971 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 C ? 0 160 .002014 .002014 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 144 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004028 .002991 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cl ? 0 4 .132019 .158997 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 16 .007996 .005981 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Cu .31566(2) .40143(2) .38563(4) .0420(2) Uani ? ? N1 .41389(18) .43303(10) .5184(3) .0537(17) Uani ? ? C1 .4769(2) .44273(13) .5810(4) .053(2) Uani ? ? C11 .5607(3) .45481(18) .6608(5) .081(3) Uani ? ? N2 .35907(19) .41534(11) .1863(3) .0583(18) Uani ? ? C2 .3867(2) .41281(15) .0769(4) .063(2) Uani ? ? C21 .4205(3) .4090(2) -.0654(5) .106(4) Uani ? ? P1 .34684(5) .31914(3) .41771(9) .0396(4) Uani ? ? C111 .4514(2) .31102(11) .5222(3) .0410(18) Uani ? ? C112 .5253(2) .32885(14) .4642(4) .055(2) Uani ? ? C113 .6049(2) .32640(17) .5418(5) .076(3) Uani ? ? C114 .6122(3) .30693(17) .6795(5) .085(3) Uani ? ? C115 .5396(3) .29058(17) .7413(5) .083(3) Uani ? ? C116 .4584(2) .29214(15) .6619(4) .060(2) Uani ? ? C121 .3571(2) .28389(13) .2492(3) .047(2) Uani ? ? C122 .2980(3) .29426(16) .1334(4) .070(3) Uani ? ? C123 .2996(3) .26736(18) .0036(5) .091(3) Uani ? ? C124 .3592(3) .23153(17) -.0097(4) .088(3) Uani ? ? C125 .4188(3) .22099(17) .1029(5) .086(3) Uani ? ? C126 .4179(3) .24778(15) .2329(4) .064(2) Uani ? ? C131 .2727(2) .28063(12) .5121(3) .0437(18) Uani ? ? C132 .2134(2) .30377(14) .5956(4) .057(2) Uani ? ? C133 .1559(3) .27584(17) .6678(4) .074(3) Uani ? ? C134 .1566(3) .22451(17) .6577(4) .076(3) Uani ? ? C135 .2152(3) .20130(15) .5778(4) .074(3) Uani ? ? C136 .2733(2) .22926(14) .5058(4) .062(2) Uani ? ? P2 .18662(5) .43905(3) .41133(8) .0379(4) Uani ? ? C211 .18794(19) .50551(12) .3707(3) .0393(17) Uani ? ? C212 .2121(2) .51957(14) .2332(4) .055(2) Uani ? ? C213 .2151(3) .56915(15) .1957(4) .065(2) Uani ? ? C214 .1954(3) .60489(14) .2934(5) .070(3) Uani ? ? C215 .1737(3) .59145(14) .4292(4) .071(3) Uani ? ? C216 .1695(2) .54208(13) .4683(4) .056(2) Uani ? ? C221 .1531(2) .43547(12) .5962(3) .0406(17) Uani ? ? C222 .2136(2) .44911(15) .7095(3) .057(2) Uani ? ? C223 .1925(3) .44626(18) .8530(4) .077(3) Uani ? ? C224 .1134(3) .42870(18) .8845(4) .076(3) Uani ? ? C225 .0530(3) .41526(17) .7746(4) .073(3) Uani ? ? C226 .0725(2) .41858(15) .6297(3) .056(2) Uani ? ? C231 .0904(2) .41687(12) .3008(3) .0398(17) Uani ? ? C232 .0852(2) .36689(13) .2647(4) .058(2) Uani ? ? C233 .0100(3) .34899(15) .1874(5) .081(3) Uani ? ? C234 -.0576(3) .38004(17) .1472(5) .077(3) Uani ? ? C235 -.0524(2) .42862(16) .1815(4) .067(2) Uani ? ? C236 .0212(2) .44732(14) .2576(4) .053(2) Uani ? ? Cl .13808(6) .06438(4) .67828(11) .0707(7) Uani ? ? O1 .0881(2) .10761(13) .6585(5) .129(3) Uani ? ? O2 .1172(3) .0411(2) .8006(6) .204(5) Uani ? ? O3 .2275(2) .07461(15) .6890(4) .131(3) Uani ? ? O4 .1203(3) .0327(2) .5636(6) .208(5) Uani ? ? H11a .60617 .45585 .59571 .11700 Uiso ? ? H11b .57591 .42992 .73337 .11700 Uiso ? ? H11c .55914 .48582 .70856 .11700 Uiso ? ? H21a .46329 .38338 -.06599 .15700 Uiso ? ? H21b .44848 .43988 -.08843 .15700 Uiso ? ? H21c .37547 .40264 -.13879 .15700 Uiso ? ? H132 .21347 .33987 .60330 .07300 Uiso ? ? H133 .11487 .29177 .72777 .09100 Uiso ? ? H134 .11509 .20545 .70825 .09300 Uiso ? ? H135 .21541 .16503 .57044 .09400 Uiso ? ? H136 .31609 .21286 .44935 .07900 Uiso ? ? H122 .25555 .32135 .14140 .08800 Uiso ? ? H123 .25688 .27422 -.07910 .11300 Uiso ? ? H124 .36067 .21206 -.09821 .12200 Uiso ? ? H125 .46306 .19447 .09625 .10500 Uiso ? ? H126 .46219 .24105 .31501 .08300 Uiso ? ? H112 .52074 .34351 .36511 .07000 Uiso ? ? H113 .65678 .33830 .49980 .09600 Uiso ? ? H114 .66842 .30458 .73558 .10300 Uiso ? ? H115 .54377 .27661 .84073 .09600 Uiso ? ? H116 .40687 .28111 .70737 .07300 Uiso ? ? H212 .22703 .49307 .16500 .06800 Uiso ? ? H213 .23030 .57846 .09784 .08400 Uiso ? ? H214 .19587 .64016 .26567 .08300 Uiso ? ? H215 .16255 .61763 .49891 .08900 Uiso ? ? H216 .15246 .53251 .56546 .07200 Uiso ? ? H222 .26961 .46134 .68719 .07200 Uiso ? ? H223 .23393 .45752 .93000 .09500 Uiso ? ? H224 .10046 .42397 .98431 .09200 Uiso ? ? H225 -.00265 .40337 .79907 .09100 Uiso ? ? H226 .02944 .40855 .55070 .07100 Uiso ? ? H232 .13307 .34498 .29610 .07300 Uiso ? ? H233 .00658 .31382 .16137 .10300 Uiso ? ? H234 -.11067 .36688 .09549 .09200 Uiso ? ? H235 -.10078 .45108 .15134 .08200 Uiso ? ? H236 .02530 .48317 .28094 .06600 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Cu .0337(2) .0497(3) .0430(2) .0034(2) .00554(16) .00372(19) N1 .0486(17) .0517(18) .0601(19) -.0018(16) -.0007(14) -.0050(15) C1 .048(2) .052(2) .058(2) -.0062(19) .0022(17) -.0001(18) C11 .060(3) .096(3) .084(3) -.029(3) -.016(2) .012(3) N2 .0567(18) .069(2) .0517(18) .0082(18) .0166(15) .0128(16) C2 .054(2) .084(3) .053(2) .011(2) .0108(18) .008(2) C21 .087(3) .178(6) .056(3) .029(4) .028(2) .009(3) P1 .0334(4) .0445(5) .0411(5) -.0003(4) .0042(4) .0031(4) C111 .0348(17) .0394(19) .048(2) .0048(16) .0002(15) -.0022(15) C112 .042(2) .070(3) .053(2) -.001(2) .0032(16) -.0027(19) C113 .038(2) .095(3) .094(3) -.006(2) -.003(2) -.006(3) C114 .050(2) .095(3) .106(4) -.000(3) -.029(2) .010(3) C115 .080(3) .090(3) .072(3) -.007(3) -.034(2) .021(3) C116 .053(2) .066(3) .059(2) -.006(2) -.0066(18) .011(2) C121 .044(2) .051(2) .046(2) -.0122(18) .0065(15) -.0040(16) C122 .073(3) .086(3) .051(2) -.009(3) -.006(2) -.003(2) C123 .114(4) .095(3) .060(3) -.020(3) -.015(3) -.008(2) C124 .121(4) .095(3) .051(3) -.040(3) .022(2) -.020(2) C125 .087(3) .081(3) .096(3) -.011(3) .035(3) -.031(3) C126 .060(2) .068(3) .067(3) -.003(2) .010(2) -.019(2) C131 .0353(18) .053(2) .0423(18) -.0027(17) -.0012(14) .0083(16) C132 .048(2) .065(3) .060(2) .002(2) .0146(18) .014(2) C133 .054(2) .095(3) .076(3) .003(3) .024(2) .017(2) C134 .059(2) .097(3) .073(3) -.024(3) .009(2) .026(2) C135 .080(3) .063(3) .079(3) -.021(2) .013(2) .009(2) C136 .057(2) .062(2) .070(3) -.010(2) .013(2) .004(2) P2 .0317(4) .0479(5) .0340(4) .0035(4) .0027(3) -.0010(4) C211 .0320(17) .045(2) .0399(18) .0002(15) -.0003(14) .0010(15) C212 .055(2) .059(2) .051(2) .003(2) .0082(18) .0040(18) C213 .057(2) .071(3) .066(3) -.001(2) .007(2) .023(2) C214 .057(2) .054(2) .096(3) -.008(2) -.005(2) .014(2) C215 .083(3) .051(2) .078(3) .005(2) .002(2) -.009(2) C216 .066(2) .050(2) .054(2) .001(2) .0067(18) -.0054(18) C221 .0387(17) .048(2) .0353(17) .0059(17) .0046(14) -.0005(15) C222 .043(2) .090(3) .039(2) .001(2) .0028(16) -.005(2) C223 .065(3) .125(4) .039(2) .005(3) -.0035(18) -.009(2) C224 .076(3) .113(4) .041(2) .013(3) .018(2) .004(2) C225 .062(2) .105(3) .055(2) -.009(3) .023(2) .006(2) C226 .046(2) .081(3) .042(2) -.004(2) .0093(16) -.0012(19) C231 .0376(17) .051(2) .0311(16) .0000(16) .0048(13) -.0009(14) C232 .053(2) .052(2) .065(2) -.008(2) -.0086(19) .0017(18) C233 .086(3) .058(3) .096(3) -.018(3) -.017(3) -.009(2) C234 .056(2) .084(3) .087(3) -.018(3) -.017(2) -.006(3) C235 .041(2) .090(3) .070(3) .006(2) -.0066(18) -.007(2) C236 .0402(19) .066(2) .053(2) .007(2) .0001(16) -.0123(19) Cl .0598(6) .0682(7) .0849(7) -.0027(6) .0108(5) .0104(6) O1 .085(2) .080(2) .219(4) .006(2) .001(3) .013(3) O2 .172(4) .245(6) .210(5) .029(5) .096(4) .131(5) O3 .061(2) .160(4) .170(4) -.012(3) .003(2) .051(3) O4 .183(5) .205(5) .228(6) .025(5) -.030(4) -.122(5) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F_____calc_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type block_diagonal #ActaC _refine_ls_weighting_scheme statistical #ActaC _refine_ls_hydrogen_treatment fixed #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 597(381) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4669 #ActaC _refine_ls_number_parameters 453 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .059 #ActaC _refine_ls_R_factor_obs .039 #ActaC _refine_ls_wR_factor_all .048 #ActaC _refine_ls_wR_factor_obs .044 #ActaC _refine_ls_goodness_of_fit_all 1.857 #ActaC _refine_ls_goodness_of_fit_obs 1.671 #ActaC _refine_ls_shift/esd_max .096 #ActaC _refine_ls_shift/esd_mean .009 #ActaC _refine_diff_density_min -0.37 #ActaC _refine_diff_density_max 0.63 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Cu N1 2.053(3) . . ? Cu N2 2.037(3) . . ? Cu P1 2.2840(10) . . ? Cu P2 2.2644(9) . . ? N1 C1 1.120(4) . . ? C1 C11 1.471(5) . . ? C11 H11a .960(4) . . ? C11 H11b .962(4) . . ? C11 H11c .945(5) . . ? N2 C2 1.127(5) . . ? C2 C21 1.452(6) . . ? C21 H21a .955(5) . . ? C21 H21b .970(6) . . ? C21 H21c .944(4) . . ? P1 C111 1.823(3) . . ? P1 C121 1.836(3) . . ? P1 C131 1.817(3) . . ? C111 C112 1.385(5) . . ? C111 C116 1.378(5) . . ? C112 C113 1.371(5) . . ? C112 H112 .990(3) . . ? C113 C114 1.367(6) . . ? C113 H113 .971(4) . . ? C114 C115 1.369(6) . . ? C114 H114 .975(4) . . ? C115 C116 1.399(5) . . ? C115 H115 .986(4) . . ? C116 H116 .975(4) . . ? C121 C122 1.374(5) . . ? C121 C126 1.369(5) . . ? C122 C123 1.399(6) . . ? C122 H122 .988(4) . . ? C123 C124 1.346(7) . . ? C123 H123 .983(4) . . ? C124 C125 1.357(6) . . ? C124 H124 .971(4) . . ? C125 C126 1.398(6) . . ? C125 H125 .995(5) . . ? C126 H126 .993(4) . . ? C131 C132 1.390(5) . . ? C131 C136 1.386(5) . . ? C132 C133 1.375(6) . . ? C132 H132 .976(4) . . ? C133 C134 1.387(6) . . ? C133 H133 .973(4) . . ? C134 C135 1.364(6) . . ? C134 H134 .968(4) . . ? C135 C136 1.381(6) . . ? C135 H135 .980(4) . . ? C136 H136 .979(4) . . ? P2 C211 1.831(3) . . ? P2 C221 1.821(3) . . ? P2 C231 1.830(3) . . ? C211 C212 1.400(5) . . ? C211 C216 1.378(5) . . ? C212 C213 1.382(6) . . ? C212 H212 .991(4) . . ? C213 C214 1.368(6) . . ? C213 H213 .982(4) . . ? C214 C215 1.368(6) . . ? C214 H214 .985(4) . . ? C215 C216 1.382(5) . . ? C215 H215 .979(4) . . ? C216 H216 .986(4) . . ? C221 C222 1.391(4) . . ? C221 C226 1.382(5) . . ? C222 C223 1.388(5) . . ? C222 H222 .963(3) . . ? C223 C224 1.362(6) . . ? C223 H223 .964(4) . . ? C224 C225 1.367(5) . . ? C224 H224 .963(4) . . ? C225 C226 1.393(5) . . ? C225 H225 .961(4) . . ? C226 H226 .982(3) . . ? C231 C232 1.388(5) . . ? C231 C236 1.381(5) . . ? C232 C233 1.397(6) . . ? C232 H232 .971(3) . . ? C233 C234 1.365(6) . . ? C233 H233 .978(4) . . ? C234 C235 1.348(6) . . ? C234 H234 .980(4) . . ? C235 C236 1.380(5) . . ? C235 H235 .983(4) . . ? C236 H236 .991(4) . . ? Cl O1 1.401(4) . . ? Cl O2 1.350(6) . . ? Cl O3 1.403(3) . . ? Cl O4 1.367(6) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Cu C1 3.152(3) . . ? Cu C2 3.141(4) . . ? Cu C111 3.388(3) . . ? Cu C121 3.486(4) . . ? Cu C122 3.702(4) . . ? Cu C131 3.539(3) . . ? Cu C132 3.695(4) . . ? Cu C211 3.425(3) . . ? Cu C212 3.781(4) . . ? Cu C221 3.419(3) . . ? Cu C222 3.711(3) . . ? Cu C231 3.525(3) . . ? Cu C232 3.756(4) . . ? N1 C11 2.590(5) . . ? N1 N2 3.139(4) . . ? N1 P1 3.346(3) . . ? C1 H11a 2.020(3) . . ? C1 H11b 2.017(3) . . ? C1 H11c 2.023(3) . . ? N2 C21 2.578(5) . . ? N2 P1 3.370(3) . . ? C2 H21a 2.002(4) . . ? C2 H21b 1.998(4) . . ? C2 H21c 1.997(4) . . ? P1 C112 2.766(3) . . ? P1 C116 2.812(4) . . ? P1 C122 2.745(4) . . ? P1 C126 2.846(4) . . ? P1 C132 2.764(4) . . ? P1 C136 2.823(4) . . ? C111 C113 2.398(5) . . ? C111 C114 2.771(5) . . ? C111 C115 2.403(5) . . ? C111 C121 2.892(4) . . ? C111 C126 3.167(5) . . ? C111 C131 2.871(4) . . ? C111 H112 2.062(3) . . ? C111 H116 2.053(3) . . ? C112 C114 2.374(5) . . ? C112 C115 2.742(5) . . ? C112 C116 2.379(5) . . ? C112 H113 2.044(3) . . ? C113 C115 2.370(6) . . ? C113 C116 2.755(6) . . ? C113 H112 2.049(4) . . ? C113 H114 2.049(4) . . ? C114 C116 2.399(5) . . ? C114 H113 2.027(5) . . ? C114 H115 2.059(5) . . ? C115 H114 2.028(4) . . ? C115 H116 2.063(4) . . ? C116 C131 3.093(5) . . ? C116 H115 2.065(3) . . ? C121 C123 2.401(5) . . ? C121 C124 2.771(5) . . ? C121 C125 2.409(6) . . ? C121 C131 2.840(5) . . ? C121 C136 3.149(5) . . ? C121 H122 2.051(3) . . ? C121 H126 2.042(3) . . ? C122 C124 2.384(6) . . ? C122 C125 2.745(6) . . ? C122 C126 2.357(6) . . ? C122 H123 2.077(4) . . ? C123 C125 2.346(7) . . ? C123 C126 2.726(6) . . ? C123 H122 2.080(5) . . ? C123 H124 2.033(5) . . ? C124 C126 2.379(5) . . ? C124 H123 2.015(5) . . ? C124 H125 2.065(5) . . ? C125 H124 2.003(4) . . ? C125 H126 2.083(4) . . ? C126 H125 2.067(4) . . ? C131 C133 2.395(5) . . ? C131 C134 2.773(5) . . ? C131 C135 2.411(5) . . ? C131 H132 2.053(3) . . ? C131 H136 2.045(3) . . ? C132 C134 2.397(6) . . ? C132 C135 2.767(6) . . ? C132 C136 2.386(5) . . ? C132 H133 2.049(4) . . ? C133 C135 2.384(6) . . ? C133 C136 2.742(6) . . ? C133 H132 2.051(4) . . ? C133 H134 2.043(5) . . ? C134 C136 2.372(6) . . ? C134 H133 2.046(4) . . ? C134 H135 2.040(4) . . ? C135 H134 2.035(4) . . ? C135 H136 2.054(4) . . ? C136 H135 2.058(4) . . ? P2 C212 2.767(4) . . ? P2 C216 2.843(4) . . ? P2 C222 2.754(3) . . ? P2 C226 2.831(4) . . ? P2 C232 2.776(4) . . ? P2 C236 2.825(3) . . ? C211 C213 2.413(5) . . ? C211 C214 2.777(5) . . ? C211 C215 2.392(5) . . ? C211 C221 2.888(4) . . ? C211 C231 2.869(4) . . ? C211 C236 3.120(4) . . ? C211 H212 2.060(3) . . ? C211 H216 2.049(3) . . ? C212 C214 2.385(5) . . ? C212 C215 2.744(5) . . ? C212 C216 2.389(5) . . ? C212 H213 2.051(4) . . ? C213 C215 2.367(6) . . ? C213 C216 2.757(5) . . ? C213 H212 2.081(4) . . ? C213 H214 2.049(4) . . ? C214 C216 2.391(5) . . ? C214 H213 2.048(4) . . ? C214 H215 2.026(4) . . ? C215 H214 2.046(4) . . ? C215 H216 2.067(4) . . ? C216 C221 3.124(5) . . ? C216 H215 2.060(4) . . ? C221 C223 2.408(5) . . ? C221 C224 2.776(5) . . ? C221 C225 2.405(5) . . ? C221 C231 2.853(4) . . ? C221 H222 2.044(3) . . ? C221 H226 2.052(3) . . ? C222 C224 2.386(5) . . ? C222 C225 2.752(5) . . ? C222 C226 2.387(5) . . ? C222 H223 2.040(3) . . ? C223 C225 2.366(6) . . ? C223 C226 2.754(5) . . ? C223 H222 2.051(4) . . ? C223 H224 2.029(4) . . ? C224 C226 2.393(5) . . ? C224 H223 2.028(4) . . ? C224 H225 2.015(4) . . ? C225 H224 2.020(4) . . ? C225 H226 2.070(4) . . ? C226 C231 3.061(4) . . ? C226 H225 2.059(3) . . ? C231 C233 2.401(5) . . ? C231 C234 2.770(5) . . ? C231 C235 2.402(5) . . ? C231 H232 2.048(3) . . ? C231 H236 2.052(3) . . ? C232 C234 2.400(5) . . ? C232 C235 2.757(5) . . ? C232 C236 2.382(5) . . ? C232 H233 2.058(3) . . ? C233 C235 2.352(6) . . ? C233 C236 2.730(6) . . ? C233 H232 2.076(4) . . ? C233 H234 2.039(4) . . ? C234 C236 2.365(6) . . ? C234 H233 2.040(4) . . ? C234 H235 2.029(5) . . ? C235 H234 2.022(4) . . ? C235 H236 2.064(4) . . ? C236 H235 2.051(3) . . ? O1 O2 2.242(7) . . ? O1 O3 2.324(5) . . ? O1 O4 2.271(7) . . ? O2 O3 2.248(6) . . ? O2 O4 2.196(8) . . ? O3 O4 2.243(6) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC N1 Cu N2 100.25(11) . . . ? N1 Cu P1 100.87(8) . . . ? N1 Cu P2 111.42(8) . . . ? N2 Cu P1 102.34(9) . . . ? N2 Cu P2 111.60(9) . . . ? P1 Cu P2 126.82(4) . . . ? Cu N1 C1 166.2(3) . . . ? N1 C1 C11 178.7(4) . . . ? C1 C11 H11a 110.7(4) . . . ? C1 C11 H11b 110.3(4) . . . ? C1 C11 H11c 111.9(4) . . . ? H11a C11 H11b 107.7(4) . . . ? H11a C11 H11c 108.1(4) . . . ? H11b C11 H11c 108.0(4) . . . ? Cu N2 C2 165.7(3) . . . ? N2 C2 C21 178.7(4) . . . ? C2 C21 H21a 110.9(4) . . . ? C2 C21 H21b 109.6(5) . . . ? C2 C21 H21c 111.1(4) . . . ? H21a C21 H21b 107.4(5) . . . ? H21a C21 H21c 109.5(5) . . . ? H21b C21 H21c 108.3(5) . . . ? Cu P1 C111 110.66(10) . . . ? Cu P1 C121 115.18(11) . . . ? Cu P1 C131 118.84(11) . . . ? C111 P1 C121 104.43(15) . . . ? C111 P1 C131 104.13(14) . . . ? C121 P1 C131 102.06(15) . . . ? P1 C111 C112 118.5(2) . . . ? P1 C111 C116 122.3(3) . . . ? C112 C111 C116 118.9(3) . . . ? C111 C112 C113 120.9(3) . . . ? C111 C112 H112 119.6(3) . . . ? C113 C112 H112 119.5(4) . . . ? C112 C113 C114 120.2(4) . . . ? C112 C113 H113 120.6(4) . . . ? C114 C113 H113 119.2(4) . . . ? C113 C114 C115 120.0(4) . . . ? C113 C114 H114 121.1(4) . . . ? C115 C114 H114 118.8(4) . . . ? C114 C115 C116 120.1(4) . . . ? C114 C115 H115 121.0(4) . . . ? C116 C115 H115 118.9(4) . . . ? C111 C116 C115 119.8(3) . . . ? C111 C116 H116 120.5(3) . . . ? C115 C116 H116 119.6(4) . . . ? P1 C121 C122 116.9(3) . . . ? P1 C121 C126 124.6(3) . . . ? C122 C121 C126 118.5(3) . . . ? C121 C122 C123 120.0(4) . . . ? C121 C122 H122 119.7(4) . . . ? C123 C122 H122 120.3(4) . . . ? C122 C123 C124 120.6(4) . . . ? C122 C123 H123 120.4(5) . . . ? C124 C123 H123 119.0(4) . . . ? C123 C124 C125 120.4(4) . . . ? C123 C124 H124 121.8(4) . . . ? C125 C124 H124 117.7(5) . . . ? C124 C125 C126 119.4(4) . . . ? C124 C125 H125 122.0(4) . . . ? C126 C125 H125 118.6(4) . . . ? C121 C126 C125 121.1(4) . . . ? C121 C126 H126 118.8(4) . . . ? C125 C126 H126 120.2(4) . . . ? P1 C131 C132 118.4(3) . . . ? P1 C131 C136 123.0(3) . . . ? C132 C131 C136 118.6(3) . . . ? C131 C132 C133 120.1(4) . . . ? C131 C132 H132 119.4(3) . . . ? C133 C132 H132 120.5(4) . . . ? C132 C133 C134 120.4(4) . . . ? C132 C133 H133 120.5(4) . . . ? C134 C133 H133 119.1(4) . . . ? C133 C134 C135 120.2(4) . . . ? C133 C134 H134 119.3(4) . . . ? C135 C134 H134 120.6(4) . . . ? C134 C135 C136 119.6(4) . . . ? C134 C135 H135 120.1(4) . . . ? C136 C135 H135 120.3(4) . . . ? C131 C136 C135 121.3(4) . . . ? C131 C136 H136 118.7(4) . . . ? C135 C136 H136 120.1(4) . . . ? Cu P2 C211 113.11(10) . . . ? Cu P2 C221 113.18(10) . . . ? Cu P2 C231 118.43(11) . . . ? C211 P2 C221 104.55(14) . . . ? C211 P2 C231 103.21(14) . . . ? C221 P2 C231 102.83(14) . . . ? P2 C211 C212 117.2(2) . . . ? P2 C211 C216 124.1(2) . . . ? C212 C211 C216 118.6(3) . . . ? C211 C212 C213 120.3(3) . . . ? C211 C212 H212 118.1(3) . . . ? C213 C212 H212 121.7(3) . . . ? C212 C213 C214 120.2(4) . . . ? C212 C213 H213 119.5(4) . . . ? C214 C213 H213 120.3(4) . . . ? C213 C214 C215 119.8(4) . . . ? C213 C214 H214 120.2(4) . . . ? C215 C214 H214 120.0(4) . . . ? C214 C215 C216 120.9(4) . . . ? C214 C215 H215 118.5(4) . . . ? C216 C215 H215 120.6(4) . . . ? C211 C216 C215 120.2(3) . . . ? C211 C216 H216 119.2(3) . . . ? C215 C216 H216 120.6(4) . . . ? P2 C221 C222 117.4(2) . . . ? P2 C221 C226 123.7(2) . . . ? C222 C221 C226 118.8(3) . . . ? C221 C222 C223 120.1(3) . . . ? C221 C222 H222 119.4(3) . . . ? C223 C222 H222 120.4(3) . . . ? C222 C223 C224 120.4(3) . . . ? C222 C223 H223 119.2(4) . . . ? C224 C223 H223 120.4(4) . . . ? C223 C224 C225 120.2(4) . . . ? C223 C224 H224 120.5(4) . . . ? C225 C224 H224 119.2(4) . . . ? C224 C225 C226 120.3(4) . . . ? C224 C225 H225 118.9(4) . . . ? C226 C225 H225 120.8(4) . . . ? C221 C226 C225 120.2(3) . . . ? C221 C226 H226 119.6(3) . . . ? C225 C226 H226 120.3(3) . . . ? P2 C231 C232 118.6(2) . . . ? P2 C231 C236 122.7(3) . . . ? C232 C231 C236 118.7(3) . . . ? C231 C232 C233 119.1(3) . . . ? C231 C232 H232 119.4(3) . . . ? C233 C232 H232 121.4(4) . . . ? C232 C233 C234 120.7(4) . . . ? C232 C233 H233 119.0(4) . . . ? C234 C233 H233 120.2(4) . . . ? C233 C234 C235 120.2(4) . . . ? C233 C234 H234 120.0(4) . . . ? C235 C234 H234 119.8(4) . . . ? C234 C235 C236 120.3(4) . . . ? C234 C235 H235 120.2(4) . . . ? C236 C235 H235 119.5(4) . . . ? C231 C236 C235 121.0(3) . . . ? C231 C236 H236 118.9(3) . . . ? C235 C236 H236 120.1(3) . . . ? O1 Cl O2 109.2(3) . . . ? O1 Cl O3 111.9(2) . . . ? O1 Cl O4 110.2(3) . . . ? O2 Cl O3 109.5(3) . . . ? O2 Cl O4 107.8(3) . . . ? O3 Cl O4 108.1(3) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 32 _reflns_limit_l_min -10 _reflns_limit_l_max 10 _reflns_number_total 6692 #ActaC _reflns_number_observed 6692 #ActaC _reflns_observed_criterion refl_observed_if_F____>_***__sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 13.479 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.258 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; P.C.Healy Griffith University Division of Scvience and Technology Nathan 4111 Queensland Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (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_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?