# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Ulrich Darbost' _publ_contact_author_email ULRICH.DARBOST@UNIV-LYON1.FR _publ_section_title ; A Calixarene-Based Copper-Centered Redox Switch as Data Storage Prototype ; loop_ _publ_author_name 'Ulrich Darbost' 'Isabelle Bonnamour' 'Christophe Bucher' 'Caroline Felix' 'Erwann Jeanneau' 'Vanessa Penin' ; G.Royal ; 'Francis Vocanson' # Attachment '727115_revised.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 727115' _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; Very large solvent accessible voids are present in the structure. As the solvent molecules could not be located within these voids, their contribution was removed using the SQUEEZE algorithm. Fourteen C-C distances also had to be restrained so that they are in agreement with the expected values. ; # End of 'script/refcif.dat' #end of refcif _cell_length_a 14.399(5) _cell_length_b 32.127(6) _cell_length_c 19.851(9) _cell_angle_alpha 90 _cell_angle_beta 110.270(9) _cell_angle_gamma 90 _cell_volume 8614(5) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _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 _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C200 H200 Cu5 F5 N20 O20 P5 # Dc = 1.45 Fooo = 3044.00 Mu = 7.35 M = 3771.50 # Found Formula = C160 H186 Cu2 F12 N12 O12 P2 # Dc = 1.11 FOOO = 3044.00 Mu = 3.34 M = 2886.33 _chemical_formula_sum 'C80 H93 Cu F6 N6 O6 P ' _chemical_formula_moiety 'C80 H93 Cu N6 O6, F6 P' _chemical_compound_source ? _chemical_formula_weight 1443.13 _cell_measurement_reflns_used 7746 _cell_measurement_theta_min 0.802 _cell_measurement_theta_max 25.350 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_colour 'light yellow' _exptl_crystal_size_min 0.040 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_max 0.120 _exptl_crystal_density_diffrn 1.113 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 3044 _exptl_absorpt_coefficient_mu 0.334 # Sheldrick geometric approximatio 0.98 0.99 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details 'DIFABS (Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.99 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 10555 _reflns_number_total 10555 _diffrn_reflns_av_R_equivalents 0.000 # Number of reflections with Friedels Law is 10555 # Number of reflections without Friedels Law is 10555 # Theoretical number of reflections is about 11303 _diffrn_reflns_theta_min 1.093 _diffrn_reflns_theta_max 22.525 _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 16.894 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -15 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 34 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.49 _refine_diff_density_max 1.43 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 10478 _refine_ls_number_restraints 15 _refine_ls_number_parameters 700 _oxford_refine_ls_R_factor_ref 0.1502 _refine_ls_wR_factor_ref 0.2389 _refine_ls_goodness_of_fit_ref 0.9480 _refine_ls_shift/su_max 0.0019110 # The values computed from all data _oxford_reflns_number_all 10478 _refine_ls_R_factor_all 0.1502 _refine_ls_wR_factor_all 0.2389 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6483 _refine_ls_R_factor_gt 0.1124 _refine_ls_wR_factor_gt 0.1918 _refine_ls_abs_structure_Flack 0.0046(3) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.468 0.011 0.471 969 471 ' ' 2 0.532 0.511 0.529 969 470 ' ' 3 0.325 0.593 0.980 7 2 ' ' 4 0.675 0.093 0.020 7 2 ' ' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 36.1 43.1 12.4 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Walker, N., & Stuart, (1983). D. Acta Cryst, A39, 158-166. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Cu1 Cu -0.1746(2) 0.24758(9) 0.29901(14) 0.0327 1.0000 Uani . . . . . . . Cu2 Cu 0.12154(19) 0.27284(9) 0.19401(13) 0.0291 1.0000 Uani . . . . . . . P3 P 0.3315(5) 0.3126(2) 0.4045(4) 0.0439 1.0000 Uani . . . . . . . P4 P -0.3850(5) 0.2099(2) 0.0885(4) 0.0415 1.0000 Uani . . . . . . . F5 F 0.3521(16) 0.2658(6) 0.4193(11) 0.0983 1.0000 Uani . . . . . . . F6 F 0.2340(10) 0.3034(6) 0.3397(10) 0.0855 1.0000 Uani . . . . . . . F7 F 0.2722(15) 0.3140(6) 0.4577(11) 0.0978 1.0000 Uani . . . . . . . F8 F 0.3131(12) 0.3605(5) 0.3885(12) 0.0860 1.0000 Uani . . . . . . . F9 F 0.4278(11) 0.3245(7) 0.4641(9) 0.0874 1.0000 Uani . . . . . . . F10 F 0.3914(11) 0.3127(5) 0.3504(8) 0.0614 1.0000 Uani . . . . . . . F11 F -0.3981(16) 0.2583(5) 0.0805(12) 0.1021 1.0000 Uani . . . . . . . F12 F -0.2877(15) 0.2186(8) 0.1514(11) 0.1199 1.0000 Uani . . . . . . . F13 F -0.3268(10) 0.2107(5) 0.0337(8) 0.0618 1.0000 Uani . . . . . . . F14 F -0.3632(19) 0.1628(6) 0.0962(13) 0.1259 1.0000 Uani . . . . . . . F15 F -0.4825(13) 0.2040(9) 0.0253(9) 0.1144 1.0000 Uani . . . . . . . F16 F -0.4410(11) 0.2108(5) 0.1446(8) 0.0657 1.0000 Uani . . . . . . . O17 O 0.1893(11) 0.1451(5) 0.4638(8) 0.0390 1.0000 Uani . . . . . . . O18 O -0.0069(11) 0.1880(5) 0.0839(8) 0.0390 1.0000 Uani . . . . . . . O19 O 0.1014(11) 0.2570(5) 0.0099(8) 0.0390 1.0000 Uani . . . . . . . O20 O 0.2293(11) 0.2144(5) 0.1706(8) 0.0390 1.0000 Uani . . . . . . . O21 O 0.4925(11) 0.1441(5) 0.3996(8) 0.0390 1.0000 Uani . . . . . . . O22 O -0.1185(11) 0.2458(5) -0.0433(8) 0.0390 1.0000 Uani . . . . . . . O23 O 0.0648(11) 0.2758(5) 0.5379(8) 0.0390 1.0000 Uani . . . . . . . O24 O -0.0420(11) 0.3324(5) 0.4113(8) 0.0390 1.0000 Uani . . . . . . . O25 O -0.2358(11) 0.3771(5) 0.0332(8) 0.0390 1.0000 Uani . . . . . . . O26 O -0.2828(11) 0.3070(5) 0.3231(8) 0.0390 1.0000 Uani . . . . . . . O27 O -0.1543(11) 0.2647(5) 0.4839(8) 0.0390 1.0000 Uani . . . . . . . O28 O -0.5434(11) 0.3781(5) 0.0939(8) 0.0390 1.0000 Uani . . . . . . . N29 N 0.5247(13) 0.0648(6) 0.3831(10) 0.0419 1.0000 Uani . . . . . . . N30 N 0.0146(14) 0.1072(6) 0.4173(10) 0.0419 1.0000 Uani . . . . . . . N31 N -0.0303(14) 0.1827(6) 0.2447(10) 0.0419 1.0000 Uani . . . . . . . N32 N 0.0639(14) 0.2341(6) 0.2333(10) 0.0419 1.0000 Uani . . . . . . . N33 N 0.1718(14) 0.3147(6) 0.1513(10) 0.0419 1.0000 Uani . . . . . . . N34 N 0.1882(14) 0.3523(6) 0.0636(10) 0.0419 1.0000 Uani . . . . . . . N35 N -0.2428(14) 0.1689(6) 0.4290(10) 0.0419 1.0000 Uani . . . . . . . N36 N -0.2225(14) 0.2070(6) 0.3413(10) 0.0419 1.0000 Uani . . . . . . . N37 N -0.1139(14) 0.2872(6) 0.2601(10) 0.0419 1.0000 Uani . . . . . . . N38 N -0.0219(14) 0.3389(6) 0.2488(10) 0.0419 1.0000 Uani . . . . . . . N39 N -0.0653(14) 0.4168(6) 0.0818(10) 0.0419 1.0000 Uani . . . . . . . N40 N -0.5502(13) 0.4589(6) 0.1105(10) 0.0419 1.0000 Uani . . . . . . . C41 C -0.1892(18) 0.2010(8) 0.4147(13) 0.0433 1.0000 Uani . . . . . . . C42 C -0.2992(17) 0.1522(8) 0.3675(13) 0.0433 1.0000 Uani . . . . . . . C43 C -0.2932(17) 0.1769(7) 0.3125(13) 0.0433 1.0000 Uani . . . . . . . C44 C -0.2263(17) 0.1511(7) 0.4988(12) 0.0433 1.0000 Uani . . . . . . . C45 C -0.1163(19) 0.2264(7) 0.4648(13) 0.0433 1.0000 Uani . . . . . . . C46 C -0.2042(18) 0.2615(7) 0.5320(13) 0.0433 1.0000 Uani . . . . . . . C47 C -0.1506(17) 0.2524(8) 0.6044(13) 0.0433 1.0000 Uani . . . . . . . C48 C -0.0404(17) 0.2516(8) 0.6278(13) 0.0433 1.0000 Uani . . . . . . . C49 C 0.0033(18) 0.2948(8) 0.6298(13) 0.0433 1.0000 Uani . . . . . . . C50 C -0.0124(17) 0.3246(7) 0.6762(13) 0.0433 1.0000 Uani . . . . . . . C51 C 0.0195(18) 0.3643(7) 0.6766(13) 0.0433 1.0000 Uani . . . . . . . C52 C 0.0683(17) 0.3750(8) 0.6285(12) 0.0433 1.0000 Uani . . . . . . . C53 C 0.0808(18) 0.3463(8) 0.5801(13) 0.0433 1.0000 Uani . . . . . . . C54 C 0.0489(18) 0.3061(8) 0.5825(13) 0.0433 1.0000 Uani . . . . . . . C55 C 0.1555(17) 0.2562(7) 0.5634(12) 0.0433 1.0000 Uani . . . . . . . C56 C 0.1743(17) 0.2277(7) 0.5097(13) 0.0433 1.0000 Uani . . . . . . . C57 C 0.2648(17) 0.2010(8) 0.5348(13) 0.0433 1.0000 Uani . . . . . . . C58 C 0.2757(17) 0.1707(8) 0.4835(13) 0.0433 1.0000 Uani . . . . . . . C59 C 0.1816(18) 0.1148(8) 0.4158(13) 0.0433 1.0000 Uani . . . . . . . C60 C 0.2586(18) 0.1033(7) 0.3924(12) 0.0433 1.0000 Uani . . . . . . . C61 C 0.2362(18) 0.0660(7) 0.3422(13) 0.0433 1.0000 Uani . . . . . . . C62 C 0.1497(17) 0.0497(8) 0.3228(13) 0.0433 1.0000 Uani . . . . . . . C63 C 0.0633(18) 0.0604(8) 0.3408(13) 0.0433 1.0000 Uani . . . . . . . C64 C 0.0894(18) 0.0939(8) 0.3933(13) 0.0433 1.0000 Uani . . . . . . . C65 C -0.0726(18) 0.0895(7) 0.3872(13) 0.0433 1.0000 Uani . . . . . . . C66 C -0.0894(18) 0.0576(7) 0.3426(12) 0.0433 1.0000 Uani . . . . . . . C67 C -0.0271(17) 0.0433(8) 0.3171(13) 0.0433 1.0000 Uani . . . . . . . C68 C 0.1325(17) 0.3580(8) 0.5242(13) 0.0433 1.0000 Uani . . . . . . . C69 C 0.0635(18) 0.3894(7) 0.4690(13) 0.0433 1.0000 Uani . . . . . . . C70 C 0.0849(18) 0.4317(7) 0.4759(13) 0.0433 1.0000 Uani . . . . . . . C71 C 0.0173(18) 0.4600(8) 0.4312(13) 0.0433 1.0000 Uani . . . . . . . C72 C -0.0712(18) 0.4441(8) 0.3817(13) 0.0433 1.0000 Uani . . . . . . . C73 C -0.0905(18) 0.4028(8) 0.3722(13) 0.0433 1.0000 Uani . . . . . . . C74 C -0.0218(18) 0.3750(8) 0.4168(13) 0.0433 1.0000 Uani . . . . . . . C75 C 0.0083(18) 0.3093(8) 0.3740(12) 0.0433 1.0000 Uani . . . . . . . C76 C -0.0427(18) 0.3123(8) 0.2959(13) 0.0433 1.0000 Uani . . . . . . . C77 C -0.1370(18) 0.2997(7) 0.1893(13) 0.0433 1.0000 Uani . . . . . . . C78 C -0.0815(17) 0.3321(7) 0.1829(13) 0.0433 1.0000 Uani . . . . . . . C79 C 0.0559(17) 0.3729(7) 0.2681(13) 0.0433 1.0000 Uani . . . . . . . C80 C -0.1891(17) 0.3872(8) 0.3261(13) 0.0433 1.0000 Uani . . . . . . . C81 C -0.2559(17) 0.3756(8) 0.3691(13) 0.0433 1.0000 Uani . . . . . . . C82 C -0.2635(17) 0.4066(8) 0.4181(12) 0.0433 1.0000 Uani . . . . . . . C83 C -0.3107(18) 0.3966(8) 0.4660(13) 0.0433 1.0000 Uani . . . . . . . C84 C -0.3393(17) 0.3574(7) 0.4697(13) 0.0433 1.0000 Uani . . . . . . . C85 C -0.3284(18) 0.3265(8) 0.4245(13) 0.0433 1.0000 Uani . . . . . . . C86 C -0.2878(18) 0.3370(8) 0.3722(13) 0.0433 1.0000 Uani . . . . . . . C87 C -0.3812(17) 0.2975(7) 0.2691(12) 0.0433 1.0000 Uani . . . . . . . C88 C -0.4061(17) 0.3243(8) 0.2062(12) 0.0433 1.0000 Uani . . . . . . . C89 C -0.5079(17) 0.3131(8) 0.1597(12) 0.0433 1.0000 Uani . . . . . . . C90 C -0.5429(18) 0.3329(7) 0.0862(13) 0.0433 1.0000 Uani . . . . . . . C91 C -0.5659(18) 0.3986(8) 0.0323(13) 0.0433 1.0000 Uani . . . . . . . C92 C -0.5901(17) 0.3816(8) -0.0351(12) 0.0433 1.0000 Uani . . . . . . . C93 C -0.6067(17) 0.4110(7) -0.0931(13) 0.0433 1.0000 Uani D . . . . . . C94 C -0.6038(17) 0.4511(7) -0.0845(13) 0.0433 1.0000 Uani D . . . . . . C95 C -0.5805(17) 0.4696(7) -0.0200(12) 0.0433 1.0000 Uani . . . . . . . C96 C -0.5685(17) 0.4426(7) 0.0437(13) 0.0433 1.0000 Uani . . . . . . . C97 C -0.5393(17) 0.5003(7) 0.1185(13) 0.0433 1.0000 Uani . . . . . . . C98 C -0.5547(17) 0.5269(7) 0.0546(12) 0.0433 1.0000 Uani . . . . . . . C99 C -0.5741(17) 0.5112(7) -0.0069(12) 0.0433 1.0000 Uani . . . . . . . C100 C -0.3562(17) 0.2803(7) 0.4328(12) 0.0433 1.0000 Uani . . . . . . . C101 C -0.3071(17) 0.2683(8) 0.5076(12) 0.0433 1.0000 Uani . . . . . . . C102 C -0.3556(18) 0.2628(7) 0.5572(12) 0.0433 1.0000 Uani . . . . . . . C103 C -0.3067(18) 0.2547(8) 0.6258(13) 0.0433 1.0000 Uani . . . . . . . C104 C -0.2043(18) 0.2487(8) 0.6488(13) 0.0433 1.0000 Uani . . . . . . . C105 C -0.3589(17) 0.2549(7) 0.6815(12) 0.0433 1.0000 Uani D . . . . . . C106 C -0.3320(18) 0.2160(7) 0.7302(13) 0.0433 1.0000 Uani . . . . . . . C107 C -0.3352(18) 0.2912(7) 0.7269(12) 0.0433 1.0000 Uani D . . . . . . C108 C -0.4703(16) 0.2550(7) 0.6461(12) 0.0433 1.0000 Uani . . . . . . . C109 C -0.3276(17) 0.4339(7) 0.5125(12) 0.0433 1.0000 Uani D . . . . . . C110 C -0.3645(17) 0.4185(7) 0.5678(12) 0.0433 1.0000 Uani D . . . . . . C111 C -0.2313(16) 0.4574(7) 0.5442(12) 0.0433 1.0000 Uani . . . . . . . C112 C -0.4140(16) 0.4620(7) 0.4587(12) 0.0433 1.0000 Uani D . . . . . . C113 C 0.0293(16) 0.5058(7) 0.4425(12) 0.0433 1.0000 Uani D . . . . . . C114 C -0.0495(16) 0.5246(7) 0.4646(12) 0.0433 1.0000 Uani . . . . . . . C115 C 0.1273(15) 0.5155(7) 0.4929(11) 0.0433 1.0000 Uani D . . . . . . C116 C 0.0223(17) 0.5265(7) 0.3719(11) 0.0433 1.0000 Uani . . . . . . . C117 C -0.0085(17) 0.3966(7) 0.7250(13) 0.0433 1.0000 Uani . . . . . . . C118 C 0.0670(17) 0.3860(8) 0.8016(12) 0.0433 1.0000 Uani . . . . . . . C119 C -0.1151(16) 0.3932(7) 0.7226(12) 0.0433 1.0000 Uani . . . . . . . C120 C 0.0126(17) 0.4395(7) 0.7109(12) 0.0433 1.0000 Uani . . . . . . . C121 C 0.2392(18) 0.1839(8) 0.1227(13) 0.0433 1.0000 Uani . . . . . . . C122 C 0.1978(17) 0.1434(8) 0.1222(13) 0.0433 1.0000 Uani . . . . . . . C123 C 0.1404(17) 0.1336(8) 0.1693(13) 0.0433 1.0000 Uani . . . . . . . C124 C 0.0386(16) 0.1187(7) 0.1214(12) 0.0433 1.0000 Uani D . . . . . . C125 C 0.0113(18) 0.0763(8) 0.1127(13) 0.0433 1.0000 Uani . . . . . . . C126 C -0.0717(18) 0.0620(7) 0.0622(13) 0.0433 1.0000 Uani D . . . . . . C127 C -0.1300(18) 0.0898(7) 0.0203(13) 0.0433 1.0000 Uani . . . . . . . C128 C -0.1151(18) 0.1319(8) 0.0247(13) 0.0433 1.0000 Uani . . . . . . . C129 C -0.0313(16) 0.1460(7) 0.0772(12) 0.0433 1.0000 Uani D . . . . . . C130 C -0.0624(17) 0.2110(8) 0.1203(12) 0.0433 1.0000 Uani . . . . . . . C131 C -0.0094(18) 0.2097(8) 0.2012(13) 0.0433 1.0000 Uani . . . . . . . C132 C 0.0940(18) 0.2232(7) 0.3048(13) 0.0433 1.0000 Uani . . . . . . . C133 C 0.0376(17) 0.1919(7) 0.3106(13) 0.0433 1.0000 Uani . . . . . . . C134 C -0.1025(17) 0.1496(7) 0.2274(13) 0.0433 1.0000 Uani . . . . . . . C135 C -0.1791(17) 0.1624(8) -0.0303(13) 0.0433 1.0000 Uani . . . . . . . C136 C -0.1338(18) 0.1759(7) -0.0830(13) 0.0433 1.0000 Uani . . . . . . . C137 C -0.1211(17) 0.1449(8) -0.1287(12) 0.0433 1.0000 Uani . . . . . . . C138 C -0.0802(17) 0.1547(7) -0.1805(13) 0.0433 1.0000 Uani . . . . . . . C139 C -0.0420(17) 0.1939(7) -0.1803(13) 0.0433 1.0000 Uani . . . . . . . C140 C -0.0544(18) 0.2260(8) -0.1361(13) 0.0433 1.0000 Uani . . . . . . . C141 C -0.1057(18) 0.2148(8) -0.0871(13) 0.0433 1.0000 Uani . . . . . . . C142 C -0.2129(17) 0.2657(7) -0.0723(12) 0.0433 1.0000 Uani . . . . . . . C143 C -0.2173(17) 0.2963(7) -0.0154(13) 0.0433 1.0000 Uani . . . . . . . C144 C -0.3126(17) 0.3196(8) -0.0399(13) 0.0433 1.0000 Uani . . . . . . . C145 C -0.3200(17) 0.3505(7) 0.0140(13) 0.0433 1.0000 Uani . . . . . . . C146 C -0.2323(15) 0.4080(7) 0.0809(13) 0.0433 1.0000 Uani D . . . . . . C147 C -0.3022(18) 0.4215(7) 0.1077(12) 0.0433 1.0000 Uani . . . . . . . C148 C -0.2942(18) 0.4506(7) 0.1530(12) 0.0433 1.0000 Uani . . . . . . . C149 C -0.2059(17) 0.4751(8) 0.1808(13) 0.0433 1.0000 Uani . . . . . . . C150 C -0.1339(18) 0.4613(7) 0.1542(13) 0.0433 1.0000 Uani . . . . . . . C151 C -0.1423(15) 0.4297(7) 0.1072(13) 0.0433 1.0000 Uani D . . . . . . C152 C 0.0173(18) 0.4370(7) 0.1078(13) 0.0433 1.0000 Uani . . . . . . . C153 C 0.0457(18) 0.4686(7) 0.1570(12) 0.0433 1.0000 Uani . . . . . . . C154 C -0.0388(17) 0.4818(8) 0.1789(13) 0.0433 1.0000 Uani . . . . . . . C155 C -0.0132(16) 0.2681(8) -0.1394(13) 0.0433 1.0000 Uani . . . . . . . C156 C 0.0992(18) 0.2676(8) -0.1117(13) 0.0433 1.0000 Uani . . . . . . . C157 C 0.1492(18) 0.2615(7) -0.0400(13) 0.0433 1.0000 Uani . . . . . . . C158 C 0.0656(17) 0.2948(7) 0.0267(13) 0.0433 1.0000 Uani . . . . . . . C159 C 0.1445(18) 0.3193(8) 0.0794(13) 0.0433 1.0000 Uani . . . . . . . C160 C 0.2379(17) 0.3457(7) 0.1785(13) 0.0433 1.0000 Uani . . . . . . . C161 C 0.2544(18) 0.3676(8) 0.1273(13) 0.0433 1.0000 Uani . . . . . . . C162 C 0.1738(17) 0.3673(7) -0.0090(12) 0.0433 1.0000 Uani . . . . . . . C163 C 0.2497(18) 0.2557(8) -0.0136(13) 0.0433 1.0000 Uani . . . . . . . C164 C 0.3039(17) 0.2398(7) 0.0606(12) 0.0433 1.0000 Uani . . . . . . . C165 C 0.2769(17) 0.1950(8) 0.0694(13) 0.0433 1.0000 Uani . . . . . . . C166 C 0.2941(17) 0.1640(7) 0.0264(13) 0.0433 1.0000 Uani . . . . . . . C167 C 0.2597(18) 0.1233(8) 0.0295(13) 0.0433 1.0000 Uani . . . . . . . C168 C 0.2118(17) 0.1142(8) 0.0755(12) 0.0433 1.0000 Uani . . . . . . . C169 C 0.2787(17) 0.0901(7) -0.0181(13) 0.0433 1.0000 Uani D . . . . . . C170 C 0.2962(17) 0.1085(7) -0.0864(12) 0.0433 1.0000 Uani . . . . . . . C171 C 0.3632(16) 0.0646(7) 0.0230(12) 0.0433 1.0000 Uani D . . . . . . C172 C 0.2019(16) 0.0575(7) -0.0384(12) 0.0433 1.0000 Uani . . . . . . . C173 C 0.3037(18) 0.2579(7) -0.0635(13) 0.0433 1.0000 Uani . . . . . . . C174 C 0.2505(18) 0.2678(8) -0.1359(13) 0.0433 1.0000 Uani . . . . . . . C175 C 0.1508(17) 0.2705(8) -0.1578(13) 0.0433 1.0000 Uani . . . . . . . C176 C 0.3089(17) 0.2692(7) -0.1891(12) 0.0433 1.0000 Uani D . . . . . . C177 C 0.2736(17) 0.3062(7) -0.2394(12) 0.0433 1.0000 Uani . . . . . . . C178 C 0.4179(16) 0.2784(7) -0.1553(12) 0.0433 1.0000 Uani . . . . . . . C179 C 0.2836(18) 0.2259(7) -0.2307(13) 0.0433 1.0000 Uani D . . . . . . C180 C -0.0764(17) 0.1217(7) -0.2379(12) 0.0433 1.0000 Uani D . . . . . . C181 C -0.1091(17) 0.0806(7) -0.2249(12) 0.0433 1.0000 Uani D . . . . . . C182 C -0.1190(16) 0.1376(8) -0.3096(13) 0.0433 1.0000 Uani . . . . . . . C183 C 0.0329(16) 0.1167(7) -0.2297(13) 0.0433 1.0000 Uani . . . . . . . C184 C -0.0962(17) 0.0137(7) 0.0534(13) 0.0433 1.0000 Uani D . . . . . . C185 C -0.0039(16) -0.0116(7) 0.0718(12) 0.0433 1.0000 Uani . . . . . . . C186 C -0.1650(17) 0.0033(7) -0.0173(11) 0.0433 1.0000 Uani . . . . . . . C187 C -0.1518(17) 0.0037(7) 0.1061(12) 0.0433 1.0000 Uani . . . . . . . C188 C 0.3215(17) 0.2228(8) 0.2205(12) 0.0433 1.0000 Uani . . . . . . . C189 C 0.3500(17) 0.1964(8) 0.2853(12) 0.0433 1.0000 Uani . . . . . . . C190 C 0.4522(17) 0.2055(8) 0.3356(12) 0.0433 1.0000 Uani . . . . . . . C191 C 0.4856(18) 0.1883(7) 0.4087(12) 0.0433 1.0000 Uani . . . . . . . C192 C 0.5228(17) 0.1194(8) 0.4595(13) 0.0433 1.0000 Uani . . . . . . . C193 C 0.5446(16) 0.1330(7) 0.5267(12) 0.0433 1.0000 Uani D . . . . . . C194 C 0.5810(16) 0.1079(7) 0.5861(12) 0.0433 1.0000 Uani D . . . . . . C195 C 0.5970(17) 0.0646(7) 0.5740(13) 0.0433 1.0000 Uani . . . . . . . C196 C 0.5783(17) 0.0513(7) 0.5069(12) 0.0433 1.0000 Uani D . . . . . . C197 C 0.5411(17) 0.0772(7) 0.4446(13) 0.0433 1.0000 Uani . . . . . . . C198 C 0.5378(17) 0.0257(7) 0.3701(13) 0.0433 1.0000 Uani . . . . . . . C199 C 0.5823(17) -0.0053(7) 0.4202(11) 0.0433 1.0000 Uani D . . . . . . C200 C 0.5917(17) 0.0069(7) 0.4881(12) 0.0433 1.0000 Uani D . . . . . . H421 H -0.3380 0.1276 0.3621 0.0531 1.0000 Uiso R . . . . . . H431 H -0.3306 0.1742 0.2628 0.0531 1.0000 Uiso R . . . . . . H441 H -0.2716 0.1291 0.4955 0.0531 1.0000 Uiso R . . . . . . H442 H -0.2351 0.1722 0.5297 0.0531 1.0000 Uiso R . . . . . . H443 H -0.1605 0.1408 0.5177 0.0531 1.0000 Uiso R . . . . . . H451 H -0.0484 0.2188 0.4840 0.0531 1.0000 Uiso R . . . . . . H481 H -0.0146 0.2396 0.6743 0.0531 1.0000 Uiso R . . . . . . H482 H -0.0222 0.2349 0.5948 0.0531 1.0000 Uiso R . . . . . . H501 H -0.0470 0.3174 0.7075 0.0531 1.0000 Uiso R . . . . . . H521 H 0.0921 0.4026 0.6290 0.0531 1.0000 Uiso R . . . . . . H551 H 0.2061 0.2767 0.5761 0.0531 1.0000 Uiso R . . . . . . H552 H 0.1590 0.2404 0.6047 0.0531 1.0000 Uiso R . . . . . . H561 H 0.1775 0.2441 0.4708 0.0531 1.0000 Uiso R . . . . . . H562 H 0.1191 0.2094 0.4932 0.0531 1.0000 Uiso R . . . . . . H571 H 0.3201 0.2193 0.5483 0.0531 1.0000 Uiso R . . . . . . H572 H 0.2636 0.1861 0.5758 0.0531 1.0000 Uiso R . . . . . . H581 H 0.3335 0.1543 0.5046 0.0531 1.0000 Uiso R . . . . . . H582 H 0.2800 0.1847 0.4426 0.0531 1.0000 Uiso R . . . . . . H601 H 0.3205 0.1173 0.4075 0.0531 1.0000 Uiso R . . . . . . H611 H 0.2857 0.0547 0.3259 0.0531 1.0000 Uiso R . . . . . . H621 H 0.1399 0.0269 0.2905 0.0531 1.0000 Uiso R . . . . . . H651 H -0.1257 0.1005 0.3997 0.0531 1.0000 Uiso R . . . . . . H661 H -0.1532 0.0453 0.3289 0.0531 1.0000 Uiso R . . . . . . H671 H -0.0428 0.0206 0.2844 0.0531 1.0000 Uiso R . . . . . . H681 H 0.1951 0.3705 0.5480 0.0531 1.0000 Uiso R . . . . . . H682 H 0.1410 0.3337 0.4997 0.0531 1.0000 Uiso R . . . . . . H701 H 0.1444 0.4411 0.5111 0.0531 1.0000 Uiso R . . . . . . H721 H -0.1201 0.4632 0.3545 0.0531 1.0000 Uiso R . . . . . . H751 H 0.0728 0.3205 0.3848 0.0531 1.0000 Uiso R . . . . . . H752 H 0.0130 0.2810 0.3886 0.0531 1.0000 Uiso R . . . . . . H771 H -0.1860 0.2864 0.1501 0.0531 1.0000 Uiso R . . . . . . H781 H -0.0851 0.3468 0.1405 0.0531 1.0000 Uiso R . . . . . . H791 H 0.0559 0.3869 0.2259 0.0531 1.0000 Uiso R . . . . . . H792 H 0.0420 0.3923 0.2995 0.0531 1.0000 Uiso R . . . . . . H793 H 0.1190 0.3607 0.2915 0.0531 1.0000 Uiso R . . . . . . H801 H -0.2213 0.4080 0.2919 0.0531 1.0000 Uiso R . . . . . . H802 H -0.1791 0.3631 0.3018 0.0531 1.0000 Uiso R . . . . . . H821 H -0.2352 0.4334 0.4191 0.0531 1.0000 Uiso R . . . . . . H841 H -0.3675 0.3505 0.5050 0.0531 1.0000 Uiso R . . . . . . H871 H -0.4305 0.3004 0.2905 0.0531 1.0000 Uiso R . . . . . . H872 H -0.3801 0.2696 0.2537 0.0531 1.0000 Uiso R . . . . . . H881 H -0.4026 0.3526 0.2207 0.0531 1.0000 Uiso R . . . . . . H882 H -0.3620 0.3198 0.1807 0.0531 1.0000 Uiso R . . . . . . H891 H -0.5514 0.3226 0.1831 0.0531 1.0000 Uiso R . . . . . . H892 H -0.5122 0.2837 0.1552 0.0531 1.0000 Uiso R . . . . . . H901 H -0.6072 0.3232 0.0587 0.0531 1.0000 Uiso R . . . . . . H902 H -0.4979 0.3257 0.0627 0.0531 1.0000 Uiso R . . . . . . H921 H -0.5952 0.3525 -0.0439 0.0531 1.0000 Uiso R . . . . . . H971 H -0.5205 0.5119 0.1654 0.0531 1.0000 Uiso R . . . . . . H981 H -0.5516 0.5564 0.0598 0.0531 1.0000 Uiso R . . . . . . H991 H -0.5831 0.5294 -0.0464 0.0531 1.0000 Uiso R . . . . . . H1001 H -0.4259 0.2776 0.4196 0.0531 1.0000 Uiso R . . . . . . H1002 H -0.3337 0.2631 0.4026 0.0531 1.0000 Uiso R . . . . . . H1021 H -0.4255 0.2655 0.5422 0.0531 1.0000 Uiso R . . . . . . H1041 H -0.1702 0.2419 0.6978 0.0531 1.0000 Uiso R . . . . . . H1061 H -0.3639 0.2164 0.7648 0.0531 1.0000 Uiso R . . . . . . H1062 H -0.2623 0.2155 0.7540 0.0531 1.0000 Uiso R . . . . . . H1063 H -0.3519 0.1919 0.7010 0.0531 1.0000 Uiso R . . . . . . H1071 H -0.3679 0.2904 0.7610 0.0531 1.0000 Uiso R . . . . . . H1072 H -0.3540 0.3156 0.6986 0.0531 1.0000 Uiso R . . . . . . H1073 H -0.2656 0.2913 0.7513 0.0531 1.0000 Uiso R . . . . . . H1081 H -0.5015 0.2551 0.6812 0.0531 1.0000 Uiso R . . . . . . H1082 H -0.4886 0.2793 0.6173 0.0531 1.0000 Uiso R . . . . . . H1083 H -0.4906 0.2310 0.6166 0.0531 1.0000 Uiso R . . . . . . H1101 H -0.3717 0.4410 0.5966 0.0531 1.0000 Uiso R . . . . . . H1102 H -0.4273 0.4060 0.5444 0.0531 1.0000 Uiso R . . . . . . H1103 H -0.3204 0.3985 0.5972 0.0531 1.0000 Uiso R . . . . . . H1111 H -0.2400 0.4791 0.5739 0.0531 1.0000 Uiso R . . . . . . H1112 H -0.2159 0.4690 0.5054 0.0531 1.0000 Uiso R . . . . . . H1113 H -0.1788 0.4398 0.5715 0.0531 1.0000 Uiso R . . . . . . H1141 H -0.0388 0.5536 0.4724 0.0531 1.0000 Uiso R . . . . . . H1142 H -0.0502 0.5117 0.5075 0.0531 1.0000 Uiso R . . . . . . H1143 H -0.1112 0.5200 0.4273 0.0531 1.0000 Uiso R . . . . . . H1151 H 0.1351 0.5446 0.5010 0.0531 1.0000 Uiso R . . . . . . H1152 H 0.1354 0.5017 0.5369 0.0531 1.0000 Uiso R . . . . . . H1153 H 0.1756 0.5057 0.4741 0.0531 1.0000 Uiso R . . . . . . H1161 H 0.0300 0.5558 0.3775 0.0531 1.0000 Uiso R . . . . . . H1162 H -0.0409 0.5204 0.3375 0.0531 1.0000 Uiso R . . . . . . H1163 H 0.0724 0.5156 0.3559 0.0531 1.0000 Uiso R . . . . . . H1181 H 0.0572 0.4040 0.8366 0.0531 1.0000 Uiso R . . . . . . H1182 H 0.1323 0.3895 0.8012 0.0531 1.0000 Uiso R . . . . . . H1183 H 0.0577 0.3580 0.8130 0.0531 1.0000 Uiso R . . . . . . H1191 H -0.1288 0.4136 0.7526 0.0531 1.0000 Uiso R . . . . . . H1192 H -0.1249 0.3662 0.7385 0.0531 1.0000 Uiso R . . . . . . H1193 H -0.1582 0.3972 0.6745 0.0531 1.0000 Uiso R . . . . . . H1201 H -0.0056 0.4583 0.7411 0.0531 1.0000 Uiso R . . . . . . H1202 H 0.0812 0.4424 0.7187 0.0531 1.0000 Uiso R . . . . . . H1203 H -0.0246 0.4454 0.6621 0.0531 1.0000 Uiso R . . . . . . H1231 H 0.1343 0.1581 0.1943 0.0531 1.0000 Uiso R . . . . . . H1232 H 0.1726 0.1125 0.2028 0.0531 1.0000 Uiso R . . . . . . H1251 H 0.0548 0.0567 0.1439 0.0531 1.0000 Uiso R . . . . . . H1271 H -0.1882 0.0795 -0.0155 0.0531 1.0000 Uiso R . . . . . . H1301 H -0.0689 0.2392 0.1048 0.0531 1.0000 Uiso R . . . . . . H1302 H -0.1262 0.1989 0.1088 0.0531 1.0000 Uiso R . . . . . . H1321 H 0.1461 0.2359 0.3425 0.0531 1.0000 Uiso R . . . . . . H1331 H 0.0436 0.1778 0.3539 0.0531 1.0000 Uiso R . . . . . . H1341 H -0.0996 0.1354 0.2700 0.0531 1.0000 Uiso R . . . . . . H1342 H -0.1667 0.1611 0.2053 0.0531 1.0000 Uiso R . . . . . . H1343 H -0.0888 0.1307 0.1953 0.0531 1.0000 Uiso R . . . . . . H1351 H -0.1902 0.1862 -0.0056 0.0531 1.0000 Uiso R . . . . . . H1352 H -0.2406 0.1495 -0.0558 0.0531 1.0000 Uiso R . . . . . . H1371 H -0.1380 0.1168 -0.1233 0.0531 1.0000 Uiso R . . . . . . H1391 H -0.0059 0.1994 -0.2113 0.0531 1.0000 Uiso R . . . . . . H1421 H -0.2201 0.2795 -0.1162 0.0531 1.0000 Uiso R . . . . . . H1422 H -0.2645 0.2459 -0.0800 0.0531 1.0000 Uiso R . . . . . . H1431 H -0.1643 0.3154 -0.0077 0.0531 1.0000 Uiso R . . . . . . H1432 H -0.2098 0.2820 0.0280 0.0531 1.0000 Uiso R . . . . . . H1441 H -0.3187 0.3338 -0.0833 0.0531 1.0000 Uiso R . . . . . . H1442 H -0.3647 0.2999 -0.0487 0.0531 1.0000 Uiso R . . . . . . H1451 H -0.3777 0.3669 -0.0063 0.0531 1.0000 Uiso R . . . . . . H1452 H -0.3233 0.3363 0.0551 0.0531 1.0000 Uiso R . . . . . . H1471 H -0.3646 0.4078 0.0901 0.0531 1.0000 Uiso R . . . . . . H1481 H -0.3484 0.4560 0.1686 0.0531 1.0000 Uiso R . . . . . . H1491 H -0.1980 0.4977 0.2131 0.0531 1.0000 Uiso R . . . . . . H1521 H 0.0671 0.4286 0.0894 0.0531 1.0000 Uiso R . . . . . . H1531 H 0.1101 0.4804 0.1755 0.0531 1.0000 Uiso R . . . . . . H1551 H -0.0365 0.2777 -0.1877 0.0531 1.0000 Uiso R . . . . . . H1552 H -0.0349 0.2865 -0.1105 0.0531 1.0000 Uiso R . . . . . . H1581 H 0.0382 0.3108 -0.0158 0.0531 1.0000 Uiso R . . . . . . H1582 H 0.0156 0.2891 0.0466 0.0531 1.0000 Uiso R . . . . . . H1601 H 0.2685 0.3512 0.2283 0.0531 1.0000 Uiso R . . . . . . H1611 H 0.3018 0.3891 0.1328 0.0531 1.0000 Uiso R . . . . . . H1621 H 0.2142 0.3912 -0.0050 0.0531 1.0000 Uiso R . . . . . . H1622 H 0.1064 0.3745 -0.0331 0.0531 1.0000 Uiso R . . . . . . H1623 H 0.1928 0.3464 -0.0355 0.0531 1.0000 Uiso R . . . . . . H1641 H 0.3729 0.2414 0.0689 0.0531 1.0000 Uiso R . . . . . . H1642 H 0.2886 0.2564 0.0949 0.0531 1.0000 Uiso R . . . . . . H1661 H 0.3300 0.1699 -0.0046 0.0531 1.0000 Uiso R . . . . . . H1681 H 0.1876 0.0868 0.0762 0.0531 1.0000 Uiso R . . . . . . H1701 H 0.3108 0.0872 -0.1145 0.0531 1.0000 Uiso R . . . . . . H1702 H 0.3494 0.1278 -0.0716 0.0531 1.0000 Uiso R . . . . . . H1703 H 0.2372 0.1224 -0.1143 0.0531 1.0000 Uiso R . . . . . . H1711 H 0.3756 0.0438 -0.0070 0.0531 1.0000 Uiso R . . . . . . H1712 H 0.4201 0.0817 0.0420 0.0531 1.0000 Uiso R . . . . . . H1713 H 0.3488 0.0516 0.0612 0.0531 1.0000 Uiso R . . . . . . H1721 H 0.2175 0.0365 -0.0666 0.0531 1.0000 Uiso R . . . . . . H1722 H 0.1412 0.0704 -0.0656 0.0531 1.0000 Uiso R . . . . . . H1723 H 0.1960 0.0452 0.0035 0.0531 1.0000 Uiso R . . . . . . H1731 H 0.3728 0.2526 -0.0478 0.0531 1.0000 Uiso R . . . . . . H1751 H 0.1153 0.2747 -0.2074 0.0531 1.0000 Uiso R . . . . . . H1771 H 0.3103 0.3071 -0.2710 0.0531 1.0000 Uiso R . . . . . . H1772 H 0.2829 0.3315 -0.2130 0.0531 1.0000 Uiso R . . . . . . H1773 H 0.2053 0.3027 -0.2665 0.0531 1.0000 Uiso R . . . . . . H1781 H 0.4472 0.2798 -0.1914 0.0531 1.0000 Uiso R . . . . . . H1782 H 0.4289 0.3038 -0.1294 0.0531 1.0000 Uiso R . . . . . . H1783 H 0.4468 0.2562 -0.1234 0.0531 1.0000 Uiso R . . . . . . H1791 H 0.3155 0.2241 -0.2652 0.0531 1.0000 Uiso R . . . . . . H1792 H 0.2141 0.2232 -0.2540 0.0531 1.0000 Uiso R . . . . . . H1793 H 0.3068 0.2042 -0.1964 0.0531 1.0000 Uiso R . . . . . . H1811 H -0.1063 0.0618 -0.2611 0.0531 1.0000 Uiso R . . . . . . H1812 H -0.1751 0.0821 -0.2251 0.0531 1.0000 Uiso R . . . . . . H1813 H -0.0666 0.0710 -0.1794 0.0531 1.0000 Uiso R . . . . . . H1821 H -0.1431 0.1654 -0.3170 0.0531 1.0000 Uiso R . . . . . . H1822 H -0.1215 0.1208 -0.3495 0.0531 1.0000 Uiso R . . . . . . H1831 H 0.0405 0.0972 -0.2633 0.0531 1.0000 Uiso R . . . . . . H1832 H 0.0580 0.1430 -0.2372 0.0531 1.0000 Uiso R . . . . . . H1833 H 0.0683 0.1074 -0.1823 0.0531 1.0000 Uiso R . . . . . . H1851 H -0.0183 -0.0405 0.0663 0.0531 1.0000 Uiso R . . . . . . H1852 H 0.0372 -0.0061 0.1199 0.0531 1.0000 Uiso R . . . . . . H1853 H 0.0293 -0.0035 0.0400 0.0531 1.0000 Uiso R . . . . . . H1861 H -0.1783 -0.0257 -0.0209 0.0531 1.0000 Uiso R . . . . . . H1862 H -0.2247 0.0182 -0.0248 0.0531 1.0000 Uiso R . . . . . . H1863 H -0.1377 0.0112 -0.0527 0.0531 1.0000 Uiso R . . . . . . H1871 H -0.1697 -0.0249 0.1037 0.0531 1.0000 Uiso R . . . . . . H1872 H -0.2097 0.0204 0.0943 0.0531 1.0000 Uiso R . . . . . . H1873 H -0.1090 0.0102 0.1533 0.0531 1.0000 Uiso R . . . . . . H1881 H 0.3245 0.2510 0.2353 0.0531 1.0000 Uiso R . . . . . . H1882 H 0.3688 0.2182 0.1978 0.0531 1.0000 Uiso R . . . . . . H1891 H 0.3039 0.2010 0.3090 0.0531 1.0000 Uiso R . . . . . . H1892 H 0.3474 0.1680 0.2712 0.0531 1.0000 Uiso R . . . . . . H1901 H 0.4565 0.2350 0.3397 0.0531 1.0000 Uiso R . . . . . . H1902 H 0.4973 0.1958 0.3137 0.0531 1.0000 Uiso R . . . . . . H1911 H 0.5477 0.1997 0.4374 0.0531 1.0000 Uiso R . . . . . . H1912 H 0.4377 0.1940 0.4304 0.0531 1.0000 Uiso R . . . . . . H1931 H 0.5334 0.1617 0.5329 0.0531 1.0000 Uiso R . . . . . . H1941 H 0.5951 0.1190 0.6329 0.0531 1.0000 Uiso R . . . . . . H1951 H 0.6207 0.0454 0.6126 0.0531 1.0000 Uiso R . . . . . . H1981 H 0.5114 0.0177 0.3211 0.0531 1.0000 Uiso R . . . . . . H1991 H 0.6028 -0.0315 0.4078 0.0531 1.0000 Uiso R . . . . . . H2001 H 0.6101 -0.0136 0.5248 0.0531 1.0000 Uiso R . . . . . . H931 H -0.6191 0.4011 -0.1405 0.0531 1.0000 Uiso R . . . . . . H941 H -0.6197 0.4682 -0.1261 0.0531 1.0000 Uiso R . . . . . . H1541 H -0.0298 0.5047 0.2108 0.0531 1.0000 Uiso R . . . . . . H1121 H -0.3909 0.4727 0.4227 0.0531 1.0000 Uiso R . . . . . . H1122 H -0.4307 0.4844 0.4835 0.0531 1.0000 Uiso R . . . . . . H1123 H -0.4708 0.4452 0.4369 0.0531 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0363(17) 0.0313(15) 0.0312(15) -0.0054(12) 0.0127(13) -0.0018(12) Cu2 0.0318(16) 0.0297(14) 0.0274(14) -0.0023(12) 0.0124(12) -0.0020(12) P3 0.033(4) 0.047(4) 0.055(4) -0.010(3) 0.018(4) -0.002(3) P4 0.038(4) 0.042(4) 0.046(4) -0.004(3) 0.017(4) -0.001(3) F5 0.153(18) 0.068(13) 0.112(15) 0.025(11) 0.095(14) 0.035(12) F6 0.024(9) 0.135(17) 0.100(13) -0.033(12) 0.024(9) -0.036(9) F7 0.123(17) 0.079(13) 0.134(17) -0.023(12) 0.098(15) -0.013(12) F8 0.073(12) 0.053(11) 0.151(18) 0.002(11) 0.064(12) 0.003(9) F9 0.029(9) 0.16(2) 0.071(12) -0.032(12) 0.021(9) -0.015(10) F10 0.063(11) 0.059(10) 0.058(10) 0.022(8) 0.017(8) 0.009(8) F11 0.155(19) 0.046(11) 0.144(18) 0.012(11) 0.101(16) 0.017(11) F12 0.091(16) 0.16(2) 0.086(15) -0.024(15) 0.005(12) 0.003(15) F13 0.037(9) 0.086(12) 0.073(11) -0.012(9) 0.032(8) 0.001(8) F14 0.19(2) 0.062(13) 0.131(19) 0.006(13) 0.060(17) 0.036(14) F15 0.063(13) 0.23(3) 0.056(12) 0.012(14) 0.022(10) -0.001(14) F16 0.072(11) 0.082(12) 0.052(10) -0.004(8) 0.033(9) -0.013(9) O17 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O18 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O19 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O20 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O21 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O22 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O23 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O24 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O25 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O26 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O27 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) O28 0.0367(7) 0.0367(7) 0.0367(7) -0.0133(7) 0.0041(7) -0.0133(7) N29 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N30 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N31 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N32 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N33 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N34 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N35 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N36 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N37 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N38 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N39 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) N40 0.0402(10) 0.0402(10) 0.0402(10) -0.0098(10) 0.0075(10) -0.0098(10) C41 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C42 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C43 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C44 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C45 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C46 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C47 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C48 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C49 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C50 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C51 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C52 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C53 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C54 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C55 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C56 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C57 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C58 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C59 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C60 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C61 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C62 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C63 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C64 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C65 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C66 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C67 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C68 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C69 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C70 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C71 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C72 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C73 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C74 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C75 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C76 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C77 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C78 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C79 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C80 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C81 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C82 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C83 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C84 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C85 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C86 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C87 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C88 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C89 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C90 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C91 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C92 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C93 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C94 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C95 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C96 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C97 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C98 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C99 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C100 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C101 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C102 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C103 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C104 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C105 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C106 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C107 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C108 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C109 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C110 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C111 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C112 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C113 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C114 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C115 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C116 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C117 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C118 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C119 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C120 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C121 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C122 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C123 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C124 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C125 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C126 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C127 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C128 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C129 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C130 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C131 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C132 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C133 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C134 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C135 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C136 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C137 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C138 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C139 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C140 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C141 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C142 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C143 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C144 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C145 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C146 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C147 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C148 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C149 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C150 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C151 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C152 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C153 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C154 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C155 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C156 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C157 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C158 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C159 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C160 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C161 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C162 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C163 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C164 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C165 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C166 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C167 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C168 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C169 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C170 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C171 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C172 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C173 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C174 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C175 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C176 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C177 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C178 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C179 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C180 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C181 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C182 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C183 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C184 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C185 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C186 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C187 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C188 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C189 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C190 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C191 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C192 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C193 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C194 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C195 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C196 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C197 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C198 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C199 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) C200 0.0419(3) 0.0419(3) 0.0419(3) -0.0081(3) 0.0092(3) -0.0081(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.21020(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . O26 . 2.610(16) yes Cu1 . N36 . 1.81(2) yes Cu1 . N37 . 1.858(19) yes Cu2 . O20 . 2.578(16) yes Cu2 . N32 . 1.82(2) yes Cu2 . N33 . 1.87(2) yes P3 . F5 . 1.541(19) yes P3 . F6 . 1.570(17) yes P3 . F7 . 1.573(17) yes P3 . F8 . 1.575(18) yes P3 . F9 . 1.527(17) yes P3 . F10 . 1.594(17) yes P4 . F11 . 1.570(18) yes P4 . F12 . 1.55(2) yes P4 . F13 . 1.586(16) yes P4 . F14 . 1.54(2) yes P4 . F15 . 1.536(19) yes P4 . F16 . 1.584(16) yes O17 . C58 . 1.43(3) yes O17 . C59 . 1.34(3) yes O18 . C129 . 1.39(3) yes O18 . C130 . 1.45(3) yes O19 . C157 . 1.40(3) yes O19 . C158 . 1.41(3) yes O20 . C121 . 1.41(3) yes O20 . C188 . 1.38(3) yes O21 . C191 . 1.44(3) yes O21 . C192 . 1.37(3) yes O22 . C141 . 1.37(3) yes O22 . C142 . 1.43(3) yes O23 . C54 . 1.39(3) yes O23 . C55 . 1.38(3) yes O24 . C74 . 1.40(3) yes O24 . C75 . 1.41(3) yes O25 . C145 . 1.42(3) yes O25 . C146 . 1.36(3) yes O26 . C86 . 1.39(3) yes O26 . C87 . 1.48(3) yes O27 . C45 . 1.45(3) yes O27 . C46 . 1.38(3) yes O28 . C90 . 1.46(3) yes O28 . C91 . 1.33(3) yes N29 . C197 . 1.23(3) yes N29 . C198 . 1.31(3) yes N30 . C64 . 1.39(3) yes N30 . C65 . 1.32(3) yes N31 . C131 . 1.33(3) yes N31 . C133 . 1.37(3) yes N31 . C134 . 1.44(3) yes N32 . C131 . 1.29(3) yes N32 . C132 . 1.38(3) yes N33 . C159 . 1.35(3) yes N33 . C160 . 1.35(3) yes N34 . C159 . 1.32(3) yes N34 . C161 . 1.38(3) yes N34 . C162 . 1.47(3) yes N35 . C41 . 1.38(3) yes N35 . C42 . 1.32(3) yes N35 . C44 . 1.44(3) yes N36 . C41 . 1.38(3) yes N36 . C43 . 1.38(3) yes N37 . C76 . 1.30(3) yes N37 . C77 . 1.39(3) yes N38 . C76 . 1.37(3) yes N38 . C78 . 1.31(3) yes N38 . C79 . 1.52(3) yes N39 . C151 . 1.43(3) yes N39 . C152 . 1.29(3) yes N40 . C96 . 1.36(3) yes N40 . C97 . 1.34(3) yes C41 . C45 . 1.43(3) yes C42 . C43 . 1.38(3) yes C42 . H421 . 0.950 no C43 . H431 . 0.950 no C44 . H441 . 0.950 no C44 . H442 . 0.950 no C44 . H443 . 0.950 no C45 . H451 . 0.950 no C46 . C47 . 1.41(3) yes C46 . C101 . 1.41(3) yes C47 . C48 . 1.49(3) yes C47 . C104 . 1.36(3) yes C48 . C49 . 1.52(3) yes C48 . H481 . 0.950 no C48 . H482 . 0.950 no C49 . C50 . 1.40(3) yes C49 . C54 . 1.37(3) yes C50 . C51 . 1.35(3) yes C50 . H501 . 0.950 no C51 . C52 . 1.41(3) yes C51 . C117 . 1.56(3) yes C52 . C53 . 1.39(3) yes C52 . H521 . 0.950 no C53 . C54 . 1.38(3) yes C53 . C68 . 1.58(3) yes C55 . C56 . 1.50(3) yes C55 . H551 . 0.950 no C55 . H552 . 0.950 no C56 . C57 . 1.49(3) yes C56 . H561 . 0.950 no C56 . H562 . 0.950 no C57 . C58 . 1.46(3) yes C57 . H571 . 0.950 no C57 . H572 . 0.950 no C58 . H581 . 0.950 no C58 . H582 . 0.950 no C59 . C60 . 1.39(3) yes C59 . C64 . 1.42(3) yes C60 . C61 . 1.52(3) yes C60 . H601 . 0.950 no C61 . C62 . 1.28(3) yes C61 . H611 . 0.950 no C62 . C63 . 1.45(3) yes C62 . H621 . 0.950 no C63 . C64 . 1.45(3) yes C63 . C67 . 1.34(3) yes C65 . C66 . 1.32(3) yes C65 . H651 . 0.950 no C66 . C67 . 1.26(3) yes C66 . H661 . 0.950 no C67 . H671 . 0.950 no C68 . C69 . 1.57(3) yes C68 . H681 . 0.950 no C68 . H682 . 0.950 no C69 . C70 . 1.39(3) yes C69 . C74 . 1.38(3) yes C70 . C71 . 1.40(3) yes C70 . H701 . 0.950 no C71 . C72 . 1.41(3) yes C71 . C113 . 1.49(3) yes C72 . C73 . 1.36(3) yes C72 . H721 . 0.950 no C73 . C74 . 1.40(3) yes C73 . C80 . 1.48(3) yes C75 . C76 . 1.47(3) yes C75 . H751 . 0.950 no C75 . H752 . 0.950 no C77 . C78 . 1.35(3) yes C77 . H771 . 0.950 no C78 . H781 . 0.950 no C79 . H791 . 0.950 no C79 . H792 . 0.950 no C79 . H793 . 0.950 no C80 . C81 . 1.54(3) yes C80 . H801 . 0.950 no C80 . H802 . 0.950 no C81 . C82 . 1.42(3) yes C81 . C86 . 1.33(3) yes C82 . C83 . 1.38(3) yes C82 . H821 . 0.950 no C83 . C84 . 1.34(3) yes C83 . C109 . 1.58(3) yes C84 . C85 . 1.38(3) yes C84 . H841 . 0.950 no C85 . C86 . 1.40(3) yes C85 . C100 . 1.56(3) yes C87 . C88 . 1.46(3) yes C87 . H871 . 0.950 no C87 . H872 . 0.950 no C88 . C89 . 1.48(3) yes C88 . H881 . 0.950 no C88 . H882 . 0.950 no C89 . C90 . 1.51(3) yes C89 . H891 . 0.950 no C89 . H892 . 0.950 no C90 . H901 . 0.950 no C90 . H902 . 0.950 no C91 . C92 . 1.37(3) yes C91 . C96 . 1.44(3) yes C92 . C93 . 1.44(3) yes C92 . H921 . 0.950 no C93 . C94 . 1.30(3) yes C93 . H931 . 0.950 no C94 . C95 . 1.35(3) yes C94 . H941 . 0.950 no C95 . C96 . 1.49(3) yes C95 . C99 . 1.36(3) yes C97 . C98 . 1.48(3) yes C97 . H971 . 0.950 no C98 . C99 . 1.26(3) yes C98 . H981 . 0.950 no C99 . H991 . 0.950 no C100 . C101 . 1.46(3) yes C100 . H1001 . 0.950 no C100 . H1002 . 0.950 no C101 . C102 . 1.40(3) yes C102 . C103 . 1.33(3) yes C102 . H1021 . 0.950 no C103 . C104 . 1.40(3) yes C103 . C105 . 1.54(3) yes C104 . H1041 . 0.950 no C105 . C106 . 1.54(3) yes C105 . C107 . 1.44(3) yes C105 . C108 . 1.51(3) yes C106 . H1061 . 0.950 no C106 . H1062 . 0.950 no C106 . H1063 . 0.950 no C107 . H1071 . 0.950 no C107 . H1072 . 0.950 no C107 . H1073 . 0.950 no C108 . H1081 . 0.950 no C108 . H1082 . 0.950 no C108 . H1083 . 0.950 no C109 . C110 . 1.46(3) yes C109 . C111 . 1.51(3) yes C109 . C112 . 1.61(3) yes C110 . H1101 . 0.950 no C110 . H1102 . 0.950 no C110 . H1103 . 0.950 no C111 . H1111 . 0.950 no C111 . H1112 . 0.950 no C111 . H1113 . 0.950 no C112 . H1121 . 0.950 no C112 . H1122 . 0.950 no C112 . H1123 . 0.950 no C113 . C114 . 1.48(3) yes C113 . C115 . 1.45(3) yes C113 . C116 . 1.52(3) yes C114 . H1141 . 0.950 no C114 . H1142 . 0.950 no C114 . H1143 . 0.950 no C115 . H1151 . 0.950 no C115 . H1152 . 0.950 no C115 . H1153 . 0.950 no C116 . H1161 . 0.950 no C116 . H1162 . 0.950 no C116 . H1163 . 0.950 no C117 . C118 . 1.57(3) yes C117 . C119 . 1.52(3) yes C117 . C120 . 1.46(3) yes C118 . H1181 . 0.950 no C118 . H1182 . 0.950 no C118 . H1183 . 0.950 no C119 . H1191 . 0.950 no C119 . H1192 . 0.950 no C119 . H1193 . 0.950 no C120 . H1201 . 0.950 no C120 . H1202 . 0.950 no C120 . H1203 . 0.950 no C121 . C122 . 1.43(3) yes C121 . C165 . 1.39(3) yes C122 . C123 . 1.48(3) yes C122 . C168 . 1.38(3) yes C123 . C124 . 1.52(3) yes C123 . H1231 . 0.950 no C123 . H1232 . 0.950 no C124 . C125 . 1.41(3) yes C124 . C129 . 1.393(10) yes C125 . C126 . 1.35(3) yes C125 . H1251 . 0.950 no C126 . C127 . 1.31(3) yes C126 . C184 . 1.59(3) yes C127 . C128 . 1.37(3) yes C127 . H1271 . 0.950 no C128 . C129 . 1.37(3) yes C128 . C135 . 1.52(3) yes C130 . C131 . 1.52(3) yes C130 . H1301 . 0.950 no C130 . H1302 . 0.950 no C132 . C133 . 1.32(3) yes C132 . H1321 . 0.950 no C133 . H1331 . 0.950 no C134 . H1341 . 0.950 no C134 . H1342 . 0.950 no C134 . H1343 . 0.950 no C135 . C136 . 1.48(3) yes C135 . H1351 . 0.950 no C135 . H1352 . 0.950 no C136 . C137 . 1.40(3) yes C136 . C141 . 1.33(3) yes C137 . C138 . 1.39(3) yes C137 . H1371 . 0.950 no C138 . C139 . 1.37(3) yes C138 . C180 . 1.57(3) yes C139 . C140 . 1.40(3) yes C139 . H1391 . 0.950 no C140 . C141 . 1.46(3) yes C140 . C155 . 1.49(3) yes C142 . C143 . 1.51(3) yes C142 . H1421 . 0.950 no C142 . H1422 . 0.950 no C143 . C144 . 1.49(3) yes C143 . H1431 . 0.950 no C143 . H1432 . 0.950 no C144 . C145 . 1.49(3) yes C144 . H1441 . 0.950 no C144 . H1442 . 0.950 no C145 . H1451 . 0.950 no C145 . H1452 . 0.950 no C146 . C147 . 1.36(3) yes C146 . C151 . 1.402(10) yes C147 . C148 . 1.28(3) yes C147 . H1471 . 0.950 no C148 . C149 . 1.43(3) yes C148 . H1481 . 0.950 no C149 . C150 . 1.39(3) yes C149 . H1491 . 0.950 no C150 . C151 . 1.36(3) yes C150 . C154 . 1.44(3) yes C152 . C153 . 1.37(3) yes C152 . H1521 . 0.950 no C153 . C154 . 1.49(3) yes C153 . H1531 . 0.950 no C154 . H1541 . 0.950 no C155 . C156 . 1.52(3) yes C155 . H1551 . 0.950 no C155 . H1552 . 0.950 no C156 . C157 . 1.37(3) yes C156 . C175 . 1.37(3) yes C157 . C163 . 1.37(3) yes C158 . C159 . 1.48(3) yes C158 . H1581 . 0.950 no C158 . H1582 . 0.950 no C160 . C161 . 1.32(3) yes C160 . H1601 . 0.950 no C161 . H1611 . 0.950 no C162 . H1621 . 0.950 no C162 . H1622 . 0.950 no C162 . H1623 . 0.950 no C163 . C164 . 1.50(3) yes C163 . C173 . 1.46(3) yes C164 . C165 . 1.52(3) yes C164 . H1641 . 0.950 no C164 . H1642 . 0.950 no C165 . C166 . 1.39(3) yes C166 . C167 . 1.41(3) yes C166 . H1661 . 0.950 no C167 . C168 . 1.35(3) yes C167 . C169 . 1.51(3) yes C168 . H1681 . 0.950 no C169 . C170 . 1.58(3) yes C169 . C171 . 1.46(3) yes C169 . C172 . 1.47(3) yes C170 . H1701 . 0.950 no C170 . H1702 . 0.950 no C170 . H1703 . 0.950 no C171 . H1711 . 0.950 no C171 . H1712 . 0.950 no C171 . H1713 . 0.950 no C172 . H1721 . 0.950 no C172 . H1722 . 0.950 no C172 . H1723 . 0.950 no C173 . C174 . 1.41(3) yes C173 . H1731 . 0.950 no C174 . C175 . 1.35(3) yes C174 . C176 . 1.56(3) yes C175 . H1751 . 0.950 no C176 . C177 . 1.52(3) yes C176 . C178 . 1.51(3) yes C176 . C179 . 1.59(3) yes C177 . H1771 . 0.950 no C177 . H1772 . 0.950 no C177 . H1773 . 0.950 no C178 . H1781 . 0.950 no C178 . H1782 . 0.950 no C178 . H1783 . 0.950 no C179 . H1791 . 0.950 no C179 . H1792 . 0.950 no C179 . H1793 . 0.950 no C180 . C181 . 1.45(3) yes C180 . C182 . 1.44(3) yes C180 . C183 . 1.53(3) yes C181 . H1811 . 0.950 no C181 . H1812 . 0.950 no C181 . H1813 . 0.950 no C182 . H1821 . 0.950 no C182 . H1822 . 0.950 no C183 . H1831 . 0.950 no C183 . H1832 . 0.950 no C183 . H1833 . 0.950 no C184 . C185 . 1.49(3) yes C184 . C186 . 1.45(3) yes C184 . C187 . 1.56(3) yes C185 . H1851 . 0.950 no C185 . H1852 . 0.950 no C185 . H1853 . 0.950 no C186 . H1861 . 0.950 no C186 . H1862 . 0.950 no C186 . H1863 . 0.950 no C187 . H1871 . 0.950 no C187 . H1872 . 0.950 no C187 . H1873 . 0.950 no C188 . C189 . 1.48(3) yes C188 . H1881 . 0.950 no C188 . H1882 . 0.950 no C189 . C190 . 1.49(3) yes C189 . H1891 . 0.950 no C189 . H1892 . 0.950 no C190 . C191 . 1.47(3) yes C190 . H1901 . 0.950 no C190 . H1902 . 0.950 no C191 . H1911 . 0.950 no C191 . H1912 . 0.950 no C192 . C193 . 1.33(3) yes C192 . C197 . 1.43(3) yes C193 . C194 . 1.38(3) yes C193 . H1931 . 0.950 no C194 . C195 . 1.44(3) yes C194 . H1941 . 0.950 no C195 . C196 . 1.33(3) yes C195 . H1951 . 0.950 no C196 . C197 . 1.43(3) yes C196 . C200 . 1.50(3) yes C198 . C199 . 1.40(3) yes C198 . H1981 . 0.950 no C199 . C200 . 1.36(3) yes C199 . H1991 . 0.950 no C200 . H2001 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O26 . Cu1 . N36 . 95.4(7) yes O26 . Cu1 . N37 . 88.3(7) yes N36 . Cu1 . N37 . 174.7(9) yes O20 . Cu2 . N32 . 88.4(7) yes O20 . Cu2 . N33 . 95.2(7) yes N32 . Cu2 . N33 . 175.7(9) yes F5 . P3 . F6 . 91.7(12) yes F5 . P3 . F7 . 90.8(10) yes F6 . P3 . F7 . 90.9(10) yes F5 . P3 . F8 . 178.3(10) yes F6 . P3 . F8 . 88.7(11) yes F7 . P3 . F8 . 90.9(10) yes F5 . P3 . F9 . 92.0(13) yes F6 . P3 . F9 . 175.4(12) yes F7 . P3 . F9 . 91.8(11) yes F8 . P3 . F9 . 87.5(12) yes F5 . P3 . F10 . 91.0(9) yes F6 . P3 . F10 . 89.2(9) yes F7 . P3 . F10 . 178.2(10) yes F8 . P3 . F10 . 87.4(9) yes F9 . P3 . F10 . 87.9(9) yes F11 . P4 . F12 . 86.8(14) yes F11 . P4 . F13 . 89.2(10) yes F12 . P4 . F13 . 90.2(11) yes F11 . P4 . F14 . 175.1(13) yes F12 . P4 . F14 . 90.1(14) yes F13 . P4 . F14 . 87.0(11) yes F11 . P4 . F15 . 89.8(14) yes F12 . P4 . F15 . 176.6(15) yes F13 . P4 . F15 . 89.6(9) yes F14 . P4 . F15 . 93.3(15) yes F11 . P4 . F16 . 88.8(10) yes F12 . P4 . F16 . 88.2(11) yes F13 . P4 . F16 . 177.6(10) yes F14 . P4 . F16 . 94.9(11) yes F15 . P4 . F16 . 91.9(9) yes C58 . O17 . C59 . 117.5(18) yes C129 . O18 . C130 . 112.2(18) yes C157 . O19 . C158 . 113.0(18) yes Cu2 . O20 . C121 . 146.9(13) yes Cu2 . O20 . C188 . 102.6(13) yes C121 . O20 . C188 . 108.9(18) yes C191 . O21 . C192 . 118.6(17) yes C141 . O22 . C142 . 112.7(16) yes C54 . O23 . C55 . 115.5(16) yes C74 . O24 . C75 . 115.1(18) yes C145 . O25 . C146 . 116.6(17) yes Cu1 . O26 . C86 . 144.5(14) yes Cu1 . O26 . C87 . 101.5(12) yes C86 . O26 . C87 . 112.4(18) yes C45 . O27 . C46 . 116.8(17) yes C90 . O28 . C91 . 113.9(18) yes C197 . N29 . C198 . 121(2) yes C64 . N30 . C65 . 116(2) yes C131 . N31 . C133 . 103.4(19) yes C131 . N31 . C134 . 129.2(19) yes C133 . N31 . C134 . 127(2) yes Cu2 . N32 . C131 . 128.4(17) yes Cu2 . N32 . C132 . 126.1(16) yes C131 . N32 . C132 . 105(2) yes Cu2 . N33 . C159 . 122.8(16) yes Cu2 . N33 . C160 . 132.8(17) yes C159 . N33 . C160 . 104(2) yes C159 . N34 . C161 . 108(2) yes C159 . N34 . C162 . 125.4(19) yes C161 . N34 . C162 . 126.8(20) yes C41 . N35 . C42 . 109(2) yes C41 . N35 . C44 . 125.3(19) yes C42 . N35 . C44 . 125(2) yes Cu1 . N36 . C41 . 122.7(15) yes Cu1 . N36 . C43 . 131.3(16) yes C41 . N36 . C43 . 106.0(20) yes Cu1 . N37 . C76 . 126.3(17) yes Cu1 . N37 . C77 . 129.5(15) yes C76 . N37 . C77 . 104(2) yes C76 . N38 . C78 . 110.8(20) yes C76 . N38 . C79 . 126.3(18) yes C78 . N38 . C79 . 123(2) yes C151 . N39 . C152 . 116(2) yes C96 . N40 . C97 . 118(2) yes N36 . C41 . N35 . 108.0(19) yes N36 . C41 . C45 . 124(2) yes N35 . C41 . C45 . 128(2) yes N35 . C42 . C43 . 108(2) yes N35 . C42 . H421 . 126.1 no C43 . C42 . H421 . 125.8 no C42 . C43 . N36 . 109(2) yes C42 . C43 . H431 . 126.9 no N36 . C43 . H431 . 124.6 no N35 . C44 . H441 . 110.4 no N35 . C44 . H442 . 108.9 no H441 . C44 . H442 . 109.5 no N35 . C44 . H443 . 109.1 no H441 . C44 . H443 . 109.5 no H442 . C44 . H443 . 109.5 no O27 . C45 . C41 . 115(2) yes O27 . C45 . H451 . 122.7 no C41 . C45 . H451 . 122.7 no O27 . C46 . C47 . 119(2) yes O27 . C46 . C101 . 119(2) yes C47 . C46 . C101 . 122(2) yes C46 . C47 . C48 . 118(2) yes C46 . C47 . C104 . 116(2) yes C48 . C47 . C104 . 125(2) yes C47 . C48 . C49 . 112(2) yes C47 . C48 . H481 . 109.0 no C49 . C48 . H481 . 109.1 no C47 . C48 . H482 . 108.2 no C49 . C48 . H482 . 108.7 no H481 . C48 . H482 . 109.5 no C48 . C49 . C50 . 119(2) yes C48 . C49 . C54 . 121(2) yes C50 . C49 . C54 . 120(2) yes C49 . C50 . C51 . 121(2) yes C49 . C50 . H501 . 120.1 no C51 . C50 . H501 . 118.8 no C50 . C51 . C52 . 118(2) yes C50 . C51 . C117 . 118(2) yes C52 . C51 . C117 . 123(2) yes C51 . C52 . C53 . 121(2) yes C51 . C52 . H521 . 119.0 no C53 . C52 . H521 . 119.6 no C52 . C53 . C54 . 118(2) yes C52 . C53 . C68 . 122(2) yes C54 . C53 . C68 . 119(2) yes O23 . C54 . C53 . 120(2) yes O23 . C54 . C49 . 118(2) yes C53 . C54 . C49 . 121(2) yes O23 . C55 . C56 . 113.5(18) yes O23 . C55 . H551 . 108.9 no C56 . C55 . H551 . 107.6 no O23 . C55 . H552 . 108.7 no C56 . C55 . H552 . 108.5 no H551 . C55 . H552 . 109.5 no C55 . C56 . C57 . 117.7(19) yes C55 . C56 . H561 . 108.1 no C57 . C56 . H561 . 107.9 no C55 . C56 . H562 . 106.7 no C57 . C56 . H562 . 106.8 no H561 . C56 . H562 . 109.5 no C56 . C57 . C58 . 116(2) yes C56 . C57 . H571 . 106.8 no C58 . C57 . H571 . 109.2 no C56 . C57 . H572 . 107.5 no C58 . C57 . H572 . 107.5 no H571 . C57 . H572 . 109.5 no C57 . C58 . O17 . 106.4(19) yes C57 . C58 . H581 . 110.6 no O17 . C58 . H581 . 110.4 no C57 . C58 . H582 . 109.5 no O17 . C58 . H582 . 110.4 no H581 . C58 . H582 . 109.5 no O17 . C59 . C60 . 123(2) yes O17 . C59 . C64 . 114(2) yes C60 . C59 . C64 . 123(2) yes C59 . C60 . C61 . 115(2) yes C59 . C60 . H601 . 122.4 no C61 . C60 . H601 . 123.0 no C60 . C61 . C62 . 119(2) yes C60 . C61 . H611 . 120.7 no C62 . C61 . H611 . 120.5 no C61 . C62 . C63 . 131(2) yes C61 . C62 . H621 . 114.8 no C63 . C62 . H621 . 114.1 no C62 . C63 . C64 . 109(2) yes C62 . C63 . C67 . 129(2) yes C64 . C63 . C67 . 122(2) yes C63 . C64 . C59 . 124(2) yes C63 . C64 . N30 . 116(2) yes C59 . C64 . N30 . 120(2) yes N30 . C65 . C66 . 124(2) yes N30 . C65 . H651 . 116.7 no C66 . C65 . H651 . 119.0 no C65 . C66 . C67 . 124(3) yes C65 . C66 . H661 . 116.7 no C67 . C66 . H661 . 119.1 no C63 . C67 . C66 . 117(2) yes C63 . C67 . H671 . 121.7 no C66 . C67 . H671 . 121.4 no C53 . C68 . C69 . 107.8(19) yes C53 . C68 . H681 . 110.5 no C69 . C68 . H681 . 109.7 no C53 . C68 . H682 . 109.8 no C69 . C68 . H682 . 109.4 no H681 . C68 . H682 . 109.5 no C68 . C69 . C70 . 120(2) yes C68 . C69 . C74 . 119(2) yes C70 . C69 . C74 . 121(2) yes C69 . C70 . C71 . 119(2) yes C69 . C70 . H701 . 119.9 no C71 . C70 . H701 . 120.7 no C70 . C71 . C72 . 118(2) yes C70 . C71 . C113 . 122(2) yes C72 . C71 . C113 . 120(2) yes C71 . C72 . C73 . 123(2) yes C71 . C72 . H721 . 118.3 no C73 . C72 . H721 . 118.7 no C72 . C73 . C74 . 118(2) yes C72 . C73 . C80 . 121(2) yes C74 . C73 . C80 . 119(2) yes C73 . C74 . O24 . 120(2) yes C73 . C74 . C69 . 121(2) yes O24 . C74 . C69 . 120(2) yes O24 . C75 . C76 . 111.0(20) yes O24 . C75 . H751 . 108.8 no C76 . C75 . H751 . 107.8 no O24 . C75 . H752 . 109.7 no C76 . C75 . H752 . 110.0 no H751 . C75 . H752 . 109.5 no C75 . C76 . N38 . 128(2) yes C75 . C76 . N37 . 123(2) yes N38 . C76 . N37 . 109.2(20) yes N37 . C77 . C78 . 112(2) yes N37 . C77 . H771 . 123.4 no C78 . C77 . H771 . 124.4 no C77 . C78 . N38 . 104(2) yes C77 . C78 . H781 . 128.0 no N38 . C78 . H781 . 128.2 no N38 . C79 . H791 . 110.1 no N38 . C79 . H792 . 109.4 no H791 . C79 . H792 . 109.5 no N38 . C79 . H793 . 108.8 no H791 . C79 . H793 . 109.5 no H792 . C79 . H793 . 109.5 no C73 . C80 . C81 . 113(2) yes C73 . C80 . H801 . 109.3 no C81 . C80 . H801 . 108.8 no C73 . C80 . H802 . 107.8 no C81 . C80 . H802 . 108.5 no H801 . C80 . H802 . 109.5 no C80 . C81 . C82 . 115(2) yes C80 . C81 . C86 . 123(2) yes C82 . C81 . C86 . 121(2) yes C81 . C82 . C83 . 119(2) yes C81 . C82 . H821 . 120.9 no C83 . C82 . H821 . 120.3 no C82 . C83 . C84 . 119(2) yes C82 . C83 . C109 . 116(2) yes C84 . C83 . C109 . 125(2) yes C83 . C84 . C85 . 122(2) yes C83 . C84 . H841 . 118.7 no C85 . C84 . H841 . 118.9 no C84 . C85 . C86 . 119(2) yes C84 . C85 . C100 . 122(2) yes C86 . C85 . C100 . 120(2) yes C85 . C86 . O26 . 119(2) yes C85 . C86 . C81 . 120(2) yes O26 . C86 . C81 . 121(2) yes O26 . C87 . C88 . 112.8(19) yes O26 . C87 . H871 . 109.4 no C88 . C87 . H871 . 109.0 no O26 . C87 . H872 . 108.0 no C88 . C87 . H872 . 108.0 no H871 . C87 . H872 . 109.5 no C87 . C88 . C89 . 106.7(20) yes C87 . C88 . H881 . 109.6 no C89 . C88 . H881 . 111.1 no C87 . C88 . H882 . 110.7 no C89 . C88 . H882 . 109.3 no H881 . C88 . H882 . 109.5 no C88 . C89 . C90 . 115(2) yes C88 . C89 . H891 . 107.1 no C90 . C89 . H891 . 106.3 no C88 . C89 . H892 . 108.6 no C90 . C89 . H892 . 109.9 no H891 . C89 . H892 . 109.5 no C89 . C90 . O28 . 109.3(19) yes C89 . C90 . H901 . 110.5 no O28 . C90 . H901 . 110.3 no C89 . C90 . H902 . 108.3 no O28 . C90 . H902 . 108.9 no H901 . C90 . H902 . 109.5 no O28 . C91 . C92 . 127(2) yes O28 . C91 . C96 . 111(2) yes C92 . C91 . C96 . 122(2) yes C91 . C92 . C93 . 116(2) yes C91 . C92 . H921 . 123.3 no C93 . C92 . H921 . 121.1 no C92 . C93 . C94 . 124(2) yes C92 . C93 . H931 . 119.5 no C94 . C93 . H931 . 116.8 no C93 . C94 . C95 . 123(2) yes C93 . C94 . H941 . 118.2 no C95 . C94 . H941 . 118.5 no C94 . C95 . C96 . 118(2) yes C94 . C95 . C99 . 126(2) yes C96 . C95 . C99 . 115(2) yes C95 . C96 . C91 . 116(2) yes C95 . C96 . N40 . 122(2) yes C91 . C96 . N40 . 122(2) yes N40 . C97 . C98 . 120(2) yes N40 . C97 . H971 . 119.1 no C98 . C97 . H971 . 121.3 no C97 . C98 . C99 . 121(2) yes C97 . C98 . H981 . 119.5 no C99 . C98 . H981 . 119.5 no C95 . C99 . C98 . 124(2) yes C95 . C99 . H991 . 117.9 no C98 . C99 . H991 . 118.2 no C85 . C100 . C101 . 107.8(19) yes C85 . C100 . H1001 . 109.9 no C101 . C100 . H1001 . 110.5 no C85 . C100 . H1002 . 109.2 no C101 . C100 . H1002 . 109.9 no H1001 . C100 . H1002 . 109.5 no C100 . C101 . C46 . 118(2) yes C100 . C101 . C102 . 124(2) yes C46 . C101 . C102 . 117(2) yes C101 . C102 . C103 . 122(2) yes C101 . C102 . H1021 . 120.1 no C103 . C102 . H1021 . 117.8 no C102 . C103 . C104 . 119(2) yes C102 . C103 . C105 . 121(2) yes C104 . C103 . C105 . 119(2) yes C103 . C104 . C47 . 123(2) yes C103 . C104 . H1041 . 118.6 no C47 . C104 . H1041 . 118.2 no C103 . C105 . C106 . 111.6(20) yes C103 . C105 . C107 . 113(2) yes C106 . C105 . C107 . 108.0(19) yes C103 . C105 . C108 . 111.8(19) yes C106 . C105 . C108 . 106.7(19) yes C107 . C105 . C108 . 106(2) yes C105 . C106 . H1061 . 111.3 no C105 . C106 . H1062 . 108.4 no H1061 . C106 . H1062 . 109.5 no C105 . C106 . H1063 . 108.7 no H1061 . C106 . H1063 . 109.5 no H1062 . C106 . H1063 . 109.5 no C105 . C107 . H1071 . 110.9 no C105 . C107 . H1072 . 110.0 no H1071 . C107 . H1072 . 109.5 no C105 . C107 . H1073 . 107.5 no H1071 . C107 . H1073 . 109.5 no H1072 . C107 . H1073 . 109.5 no C105 . C108 . H1081 . 110.8 no C105 . C108 . H1082 . 108.1 no H1081 . C108 . H1082 . 109.5 no C105 . C108 . H1083 . 109.5 no H1081 . C108 . H1083 . 109.5 no H1082 . C108 . H1083 . 109.5 no C83 . C109 . C110 . 110.6(20) yes C83 . C109 . C111 . 108.5(19) yes C110 . C109 . C111 . 112.1(19) yes C83 . C109 . C112 . 106.1(18) yes C110 . C109 . C112 . 106.9(19) yes C111 . C109 . C112 . 112.5(19) yes C109 . C110 . H1101 . 109.8 no C109 . C110 . H1102 . 108.0 no H1101 . C110 . H1102 . 109.5 no C109 . C110 . H1103 . 110.6 no H1101 . C110 . H1103 . 109.5 no H1102 . C110 . H1103 . 109.5 no C109 . C111 . H1111 . 109.1 no C109 . C111 . H1112 . 107.3 no H1111 . C111 . H1112 . 109.5 no C109 . C111 . H1113 . 111.9 no H1111 . C111 . H1113 . 109.5 no H1112 . C111 . H1113 . 109.5 no C109 . C112 . H1121 . 108.1 no C109 . C112 . H1122 . 111.0 no H1121 . C112 . H1122 . 109.5 no C109 . C112 . H1123 . 109.3 no H1121 . C112 . H1123 . 109.5 no H1122 . C112 . H1123 . 109.5 no C71 . C113 . C114 . 113(2) yes C71 . C113 . C115 . 111(2) yes C114 . C113 . C115 . 111.7(20) yes C71 . C113 . C116 . 109.0(20) yes C114 . C113 . C116 . 106.3(20) yes C115 . C113 . C116 . 106.2(19) yes C113 . C114 . H1141 . 110.6 no C113 . C114 . H1142 . 109.6 no H1141 . C114 . H1142 . 109.5 no C113 . C114 . H1143 . 108.2 no H1141 . C114 . H1143 . 109.5 no H1142 . C114 . H1143 . 109.5 no C113 . C115 . H1151 . 111.0 no C113 . C115 . H1152 . 108.3 no H1151 . C115 . H1152 . 109.5 no C113 . C115 . H1153 . 109.1 no H1151 . C115 . H1153 . 109.5 no H1152 . C115 . H1153 . 109.5 no C113 . C116 . H1161 . 111.0 no C113 . C116 . H1162 . 108.2 no H1161 . C116 . H1162 . 109.5 no C113 . C116 . H1163 . 109.2 no H1161 . C116 . H1163 . 109.5 no H1162 . C116 . H1163 . 109.5 no C51 . C117 . C118 . 102.3(19) yes C51 . C117 . C119 . 114.0(18) yes C118 . C117 . C119 . 111.6(19) yes C51 . C117 . C120 . 113(2) yes C118 . C117 . C120 . 105.6(19) yes C119 . C117 . C120 . 110(2) yes C117 . C118 . H1181 . 110.4 no C117 . C118 . H1182 . 108.8 no H1181 . C118 . H1182 . 109.5 no C117 . C118 . H1183 . 109.2 no H1181 . C118 . H1183 . 109.5 no H1182 . C118 . H1183 . 109.5 no C117 . C119 . H1191 . 111.0 no C117 . C119 . H1192 . 108.5 no H1191 . C119 . H1192 . 109.5 no C117 . C119 . H1193 . 108.8 no H1191 . C119 . H1193 . 109.5 no H1192 . C119 . H1193 . 109.5 no C117 . C120 . H1201 . 111.2 no C117 . C120 . H1202 . 109.5 no H1201 . C120 . H1202 . 109.5 no C117 . C120 . H1203 . 107.7 no H1201 . C120 . H1203 . 109.5 no H1202 . C120 . H1203 . 109.5 no O20 . C121 . C122 . 120(2) yes O20 . C121 . C165 . 119(2) yes C122 . C121 . C165 . 120(2) yes C121 . C122 . C123 . 121(2) yes C121 . C122 . C168 . 118(2) yes C123 . C122 . C168 . 122(2) yes C122 . C123 . C124 . 107(2) yes C122 . C123 . H1231 . 109.2 no C124 . C123 . H1231 . 110.1 no C122 . C123 . H1232 . 110.5 no C124 . C123 . H1232 . 110.1 no H1231 . C123 . H1232 . 109.5 no C123 . C124 . C125 . 123.2(20) yes C123 . C124 . C129 . 122(2) yes C125 . C124 . C129 . 115(2) yes C124 . C125 . C126 . 124(2) yes C124 . C125 . H1251 . 117.7 no C126 . C125 . H1251 . 118.4 no C125 . C126 . C127 . 117(2) yes C125 . C126 . C184 . 121(2) yes C127 . C126 . C184 . 122(2) yes C126 . C127 . C128 . 126(2) yes C126 . C127 . H1271 . 116.4 no C128 . C127 . H1271 . 118.0 no C127 . C128 . C129 . 117(2) yes C127 . C128 . C135 . 123(2) yes C129 . C128 . C135 . 119(2) yes C124 . C129 . O18 . 116.6(20) yes C124 . C129 . C128 . 122(2) yes O18 . C129 . C128 . 121.4(19) yes O18 . C130 . C131 . 110.5(19) yes O18 . C130 . H1301 . 109.4 no C131 . C130 . H1301 . 109.0 no O18 . C130 . H1302 . 109.0 no C131 . C130 . H1302 . 109.4 no H1301 . C130 . H1302 . 109.5 no C130 . C131 . N31 . 124(2) yes C130 . C131 . N32 . 122(2) yes N31 . C131 . N32 . 114(2) yes N32 . C132 . C133 . 107(2) yes N32 . C132 . H1321 . 125.7 no C133 . C132 . H1321 . 126.8 no N31 . C133 . C132 . 110(2) yes N31 . C133 . H1331 . 125.0 no C132 . C133 . H1331 . 125.2 no N31 . C134 . H1341 . 109.8 no N31 . C134 . H1342 . 109.3 no H1341 . C134 . H1342 . 109.5 no N31 . C134 . H1343 . 109.3 no H1341 . C134 . H1343 . 109.5 no H1342 . C134 . H1343 . 109.5 no C128 . C135 . C136 . 113(2) yes C128 . C135 . H1351 . 108.4 no C136 . C135 . H1351 . 109.0 no C128 . C135 . H1352 . 108.9 no C136 . C135 . H1352 . 108.0 no H1351 . C135 . H1352 . 109.5 no C135 . C136 . C137 . 116(2) yes C135 . C136 . C141 . 123(2) yes C137 . C136 . C141 . 121(2) yes C136 . C137 . C138 . 120(2) yes C136 . C137 . H1371 . 120.4 no C138 . C137 . H1371 . 119.3 no C137 . C138 . C139 . 119(2) yes C137 . C138 . C180 . 121(2) yes C139 . C138 . C180 . 120(2) yes C138 . C139 . C140 . 122(2) yes C138 . C139 . H1391 . 118.6 no C140 . C139 . H1391 . 119.0 no C139 . C140 . C141 . 116(2) yes C139 . C140 . C155 . 120(2) yes C141 . C140 . C155 . 124(2) yes C140 . C141 . O22 . 117(2) yes C140 . C141 . C136 . 121(2) yes O22 . C141 . C136 . 122(2) yes O22 . C142 . C143 . 105.7(17) yes O22 . C142 . H1421 . 111.4 no C143 . C142 . H1421 . 111.2 no O22 . C142 . H1422 . 110.2 no C143 . C142 . H1422 . 108.8 no H1421 . C142 . H1422 . 109.5 no C142 . C143 . C144 . 110.8(19) yes C142 . C143 . H1431 . 107.6 no C144 . C143 . H1431 . 109.0 no C142 . C143 . H1432 . 109.9 no C144 . C143 . H1432 . 110.0 no H1431 . C143 . H1432 . 109.5 no C143 . C144 . C145 . 112.8(19) yes C143 . C144 . H1441 . 108.9 no C145 . C144 . H1441 . 108.9 no C143 . C144 . H1442 . 107.8 no C145 . C144 . H1442 . 109.0 no H1441 . C144 . H1442 . 109.5 no C144 . C145 . O25 . 109.0(19) yes C144 . C145 . H1451 . 109.7 no O25 . C145 . H1451 . 108.5 no C144 . C145 . H1452 . 109.7 no O25 . C145 . H1452 . 110.4 no H1451 . C145 . H1452 . 109.5 no O25 . C146 . C147 . 130.4(19) yes O25 . C146 . C151 . 115(2) yes C147 . C146 . C151 . 114(2) yes C146 . C147 . C148 . 128(2) yes C146 . C147 . H1471 . 116.3 no C148 . C147 . H1471 . 116.2 no C147 . C148 . C149 . 122(3) yes C147 . C148 . H1481 . 118.6 no C149 . C148 . H1481 . 119.6 no C148 . C149 . C150 . 111(2) yes C148 . C149 . H1491 . 124.3 no C150 . C149 . H1491 . 124.8 no C149 . C150 . C151 . 127(2) yes C149 . C150 . C154 . 118(2) yes C151 . C150 . C154 . 115(2) yes N39 . C151 . C146 . 117(2) yes N39 . C151 . C150 . 124.4(19) yes C146 . C151 . C150 . 119(2) yes N39 . C152 . C153 . 131(3) yes N39 . C152 . H1521 . 114.6 no C153 . C152 . H1521 . 114.0 no C152 . C153 . C154 . 110(2) yes C152 . C153 . H1531 . 125.6 no C154 . C153 . H1531 . 124.1 no C153 . C154 . C150 . 123(2) yes C153 . C154 . H1541 . 118.6 no C150 . C154 . H1541 . 118.2 no C140 . C155 . C156 . 111(2) yes C140 . C155 . H1551 . 109.4 no C156 . C155 . H1551 . 109.3 no C140 . C155 . H1552 . 108.6 no C156 . C155 . H1552 . 108.7 no H1551 . C155 . H1552 . 109.5 no C155 . C156 . C157 . 119(2) yes C155 . C156 . C175 . 121(2) yes C157 . C156 . C175 . 120(2) yes O19 . C157 . C156 . 123(2) yes O19 . C157 . C163 . 115(2) yes C156 . C157 . C163 . 122(2) yes O19 . C158 . C159 . 112.0(19) yes O19 . C158 . H1581 . 109.3 no C159 . C158 . H1581 . 108.7 no O19 . C158 . H1582 . 109.0 no C159 . C158 . H1582 . 108.5 no H1581 . C158 . H1582 . 109.5 no C158 . C159 . N33 . 124(2) yes C158 . C159 . N34 . 125(2) yes N33 . C159 . N34 . 110(2) yes N33 . C160 . C161 . 112(2) yes N33 . C160 . H1601 . 124.1 no C161 . C160 . H1601 . 124.0 no N34 . C161 . C160 . 105(2) yes N34 . C161 . H1611 . 127.1 no C160 . C161 . H1611 . 127.7 no N34 . C162 . H1621 . 108.0 no N34 . C162 . H1622 . 110.4 no H1621 . C162 . H1622 . 109.5 no N34 . C162 . H1623 . 109.9 no H1621 . C162 . H1623 . 109.5 no H1622 . C162 . H1623 . 109.5 no C157 . C163 . C164 . 123(2) yes C157 . C163 . C173 . 118(2) yes C164 . C163 . C173 . 118(2) yes C163 . C164 . C165 . 111.7(19) yes C163 . C164 . H1641 . 107.9 no C165 . C164 . H1641 . 109.1 no C163 . C164 . H1642 . 109.9 no C165 . C164 . H1642 . 108.7 no H1641 . C164 . H1642 . 109.5 no C164 . C165 . C121 . 121(2) yes C164 . C165 . C166 . 120(2) yes C121 . C165 . C166 . 119(2) yes C165 . C166 . C167 . 120(2) yes C165 . C166 . H1661 . 120.4 no C167 . C166 . H1661 . 119.6 no C166 . C167 . C168 . 120(2) yes C166 . C167 . C169 . 119(2) yes C168 . C167 . C169 . 121(2) yes C122 . C168 . C167 . 122(2) yes C122 . C168 . H1681 . 118.6 no C167 . C168 . H1681 . 119.0 no C167 . C169 . C170 . 113.1(20) yes C167 . C169 . C171 . 110.1(20) yes C170 . C169 . C171 . 109.8(20) yes C167 . C169 . C172 . 113(2) yes C170 . C169 . C172 . 111.1(19) yes C171 . C169 . C172 . 98.8(19) yes C169 . C170 . H1701 . 111.7 no C169 . C170 . H1702 . 109.3 no H1701 . C170 . H1702 . 109.5 no C169 . C170 . H1703 . 107.4 no H1701 . C170 . H1703 . 109.5 no H1702 . C170 . H1703 . 109.5 no C169 . C171 . H1711 . 110.1 no C169 . C171 . H1712 . 109.4 no H1711 . C171 . H1712 . 109.5 no C169 . C171 . H1713 . 108.8 no H1711 . C171 . H1713 . 109.5 no H1712 . C171 . H1713 . 109.5 no C169 . C172 . H1721 . 110.9 no C169 . C172 . H1722 . 107.4 no H1721 . C172 . H1722 . 109.5 no C169 . C172 . H1723 . 110.0 no H1721 . C172 . H1723 . 109.5 no H1722 . C172 . H1723 . 109.5 no C163 . C173 . C174 . 118(2) yes C163 . C173 . H1731 . 120.9 no C174 . C173 . H1731 . 120.8 no C173 . C174 . C175 . 119(2) yes C173 . C174 . C176 . 118(2) yes C175 . C174 . C176 . 123(2) yes C156 . C175 . C174 . 123(2) yes C156 . C175 . H1751 . 118.9 no C174 . C175 . H1751 . 118.1 no C174 . C176 . C177 . 109(2) yes C174 . C176 . C178 . 115.2(19) yes C177 . C176 . C178 . 101.4(19) yes C174 . C176 . C179 . 104.1(19) yes C177 . C176 . C179 . 112.2(18) yes C178 . C176 . C179 . 114.6(20) yes C176 . C177 . H1771 . 108.8 no C176 . C177 . H1772 . 110.8 no H1771 . C177 . H1772 . 109.5 no C176 . C177 . H1773 . 108.8 no H1771 . C177 . H1773 . 109.5 no H1772 . C177 . H1773 . 109.5 no C176 . C178 . H1781 . 109.9 no C176 . C178 . H1782 . 111.2 no H1781 . C178 . H1782 . 109.5 no C176 . C178 . H1783 . 107.3 no H1781 . C178 . H1783 . 109.5 no H1782 . C178 . H1783 . 109.5 no C176 . C179 . H1791 . 110.2 no C176 . C179 . H1792 . 110.1 no H1791 . C179 . H1792 . 109.5 no C176 . C179 . H1793 . 108.0 no H1791 . C179 . H1793 . 109.5 no H1792 . C179 . H1793 . 109.5 no C138 . C180 . C181 . 113.0(20) yes C138 . C180 . C182 . 112(2) yes C181 . C180 . C182 . 116.5(20) yes C138 . C180 . C183 . 106.6(18) yes C181 . C180 . C183 . 105.6(20) yes C182 . C180 . C183 . 102.3(19) yes C180 . C181 . H1811 . 109.9 no C180 . C181 . H1812 . 109.7 no H1811 . C181 . H1812 . 109.5 no C180 . C181 . H1813 . 108.7 no H1811 . C181 . H1813 . 109.5 no H1812 . C181 . H1813 . 109.5 no C180 . C182 . H1821 . 119.8 no C180 . C182 . H1822 . 120.2 no H1821 . C182 . H1822 . 120.0 no C180 . C183 . H1831 . 111.0 no C180 . C183 . H1832 . 108.9 no H1831 . C183 . H1832 . 109.5 no C180 . C183 . H1833 . 108.5 no H1831 . C183 . H1833 . 109.5 no H1832 . C183 . H1833 . 109.5 no C126 . C184 . C185 . 111.1(19) yes C126 . C184 . C186 . 112.5(20) yes C185 . C184 . C186 . 111.3(20) yes C126 . C184 . C187 . 105.9(18) yes C185 . C184 . C187 . 110.2(20) yes C186 . C184 . C187 . 105.4(19) yes C184 . C185 . H1851 . 111.4 no C184 . C185 . H1852 . 109.6 no H1851 . C185 . H1852 . 109.5 no C184 . C185 . H1853 . 107.4 no H1851 . C185 . H1853 . 109.5 no H1852 . C185 . H1853 . 109.5 no C184 . C186 . H1861 . 110.5 no C184 . C186 . H1862 . 108.3 no H1861 . C186 . H1862 . 109.5 no C184 . C186 . H1863 . 109.6 no H1861 . C186 . H1863 . 109.5 no H1862 . C186 . H1863 . 109.5 no C184 . C187 . H1871 . 111.1 no C184 . C187 . H1872 . 109.3 no H1871 . C187 . H1872 . 109.5 no C184 . C187 . H1873 . 108.0 no H1871 . C187 . H1873 . 109.5 no H1872 . C187 . H1873 . 109.5 no O20 . C188 . C189 . 115.0(19) yes O20 . C188 . H1881 . 109.8 no C189 . C188 . H1881 . 108.0 no O20 . C188 . H1882 . 107.4 no C189 . C188 . H1882 . 107.1 no H1881 . C188 . H1882 . 109.5 no C188 . C189 . C190 . 112.5(20) yes C188 . C189 . H1891 . 108.0 no C190 . C189 . H1891 . 109.5 no C188 . C189 . H1892 . 108.9 no C190 . C189 . H1892 . 108.4 no H1891 . C189 . H1892 . 109.5 no C189 . C190 . C191 . 120(2) yes C189 . C190 . H1901 . 105.8 no C191 . C190 . H1901 . 107.4 no C189 . C190 . H1902 . 107.6 no C191 . C190 . H1902 . 106.6 no H1901 . C190 . H1902 . 109.5 no C190 . C191 . O21 . 105.1(19) yes C190 . C191 . H1911 . 111.5 no O21 . C191 . H1911 . 111.2 no C190 . C191 . H1912 . 109.6 no O21 . C191 . H1912 . 109.8 no H1911 . C191 . H1912 . 109.5 no O21 . C192 . C193 . 125(2) yes O21 . C192 . C197 . 113(2) yes C193 . C192 . C197 . 121(2) yes C192 . C193 . C194 . 124(2) yes C192 . C193 . H1931 . 117.1 no C194 . C193 . H1931 . 119.3 no C193 . C194 . C195 . 117(2) yes C193 . C194 . H1941 . 120.5 no C195 . C194 . H1941 . 122.2 no C194 . C195 . C196 . 119(2) yes C194 . C195 . H1951 . 121.6 no C196 . C195 . H1951 . 119.3 no C195 . C196 . C197 . 124(2) yes C195 . C196 . C200 . 124(2) yes C197 . C196 . C200 . 112.2(20) yes C192 . C197 . C196 . 114(2) yes C192 . C197 . N29 . 122(2) yes C196 . C197 . N29 . 124(2) yes N29 . C198 . C199 . 127(2) yes N29 . C198 . H1981 . 115.3 no C199 . C198 . H1981 . 117.4 no C198 . C199 . C200 . 111(2) yes C198 . C199 . H1991 . 123.5 no C200 . C199 . H1991 . 125.3 no C196 . C200 . C199 . 123(2) yes C196 . C200 . H2001 . 119.5 no C199 . C200 . H2001 . 117.6 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C48 . H482 . C45 . 127 0.95 2.48 3.14(3) yes C78 . H781 . N39 . 148 0.95 2.59 3.44(3) yes C80 . H802 . C76 . 142 0.95 2.59 3.39(3) yes # Attachment '727116_revised.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 727116' _audit_creation_date 09-06-11 _audit_creation_method CRYSTALS_ver_12.87 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; ? ; # End of 'script/refcif.dat' #end of refcif _cell_length_a 11.4073(2) _cell_length_b 15.2526(3) _cell_length_c 29.7017(8) _cell_angle_alpha 90.6330(10) _cell_angle_beta 93.9510(10) _cell_angle_gamma 112.043(2) _cell_volume 4774.88(19) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _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 _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C100 H100 Cl2 Cu2 N20 O20 # Dc = 1.46 Fooo = 1898.00 Mu = 5.85 M = 2100.01 # Found Formula = C97 H122 Cl2 Cu1 N10 O14 # Dc = 1.24 FOOO = 1898.00 Mu = 3.51 M = 1786.55 _chemical_formula_sum 'C94 H121 Cl2 Cu1 N11 O16' _chemical_formula_moiety ; C80 H96 Cu N6 O7, C4 H10 O, 5(C2 H3 N), 2(Cl O4) ; _chemical_compound_source ? _chemical_formula_weight 1795.51 _cell_measurement_reflns_used 18932 _cell_measurement_theta_min 0.802 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150(1) _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_min 0.070 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_max 0.120 _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1906 _exptl_absorpt_coefficient_mu 0.353 # Sheldrick geometric approximatio 0.96 0.98 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details 'DIFABS (Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 0.98 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 21916 _reflns_number_total 21916 _diffrn_reflns_av_R_equivalents 0.000 # Number of reflections with Friedels Law is 21916 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 24435 _diffrn_reflns_theta_min 0.688 _diffrn_reflns_theta_max 28.595 _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 25.163 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 39 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -19 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 40 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.77 _refine_diff_density_max 1.55 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 21855 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1117 _oxford_refine_ls_R_factor_ref 0.1185 _refine_ls_wR_factor_ref 0.2760 _refine_ls_goodness_of_fit_ref 0.9135 _refine_ls_shift/su_max 0.0020805 _refine_ls_shift/su_mean 0.1016581 # The values computed from all data _oxford_reflns_number_all 21855 _refine_ls_R_factor_all 0.1185 _refine_ls_wR_factor_all 0.2760 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 12327 _refine_ls_R_factor_gt 0.0760 _refine_ls_wR_factor_gt 0.2002 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 112. 171. 85.1 22.0 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Walker, N., & Stuart, (1983). D. Acta Cryst, A39, 158-166. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Cu1 Cu 0.24652(4) 0.22228(3) 0.386044(15) 0.0394 1.0000 Uani . . . . . . . O2 O 0.1960(3) 0.28481(19) 0.33423(9) 0.0419 1.0000 Uani . . . . . . . O5 O 0.4610(3) 0.3430(2) 0.38330(12) 0.0569 1.0000 Uani . . . . . . . C6 C 0.5721(5) 0.3369(5) 0.3638(2) 0.0689 1.0000 Uani . . . . . . . C7 C 0.5368(6) 0.3114(5) 0.3099(2) 0.0797 1.0000 Uani . . . . . . . C8 C 0.5395(6) 0.3841(6) 0.2814(2) 0.0895 1.0000 Uani . . . . . . . C9 C 0.4294(4) 0.4114(4) 0.27802(16) 0.0578 1.0000 Uani . . . . . . . O10 O 0.3169(3) 0.3404(2) 0.25470(9) 0.0453 1.0000 Uani . . . . . . . C11 C 0.3189(3) 0.3411(3) 0.20765(13) 0.0416 1.0000 Uani . . . . . . . C12 C 0.2995(3) 0.4148(3) 0.18395(14) 0.0421 1.0000 Uani . . . . . . . C13 C 0.2515(4) 0.4833(3) 0.20672(15) 0.0448 1.0000 Uani . . . . . . . C14 C 0.1172(4) 0.4675(3) 0.18844(14) 0.0454 1.0000 Uani . . . . . . . C15 C 0.0103(4) 0.4065(3) 0.20848(13) 0.0423 1.0000 Uani . . . . . . . O16 O 0.0282(3) 0.36040(19) 0.24715(9) 0.0438 1.0000 Uani . . . . . . . C17 C 0.0032(4) 0.4000(3) 0.28811(14) 0.0456 1.0000 Uani . . . . . . . C18 C 0.1179(4) 0.4796(3) 0.30761(14) 0.0449 1.0000 Uani . . . . . . . N19 N 0.1480(4) 0.5729(2) 0.29908(12) 0.0488 1.0000 Uani . . . . . . . C20 C 0.2651(4) 0.6223(3) 0.32132(16) 0.0523 1.0000 Uani . . . . . . . C21 C 0.3027(4) 0.5571(3) 0.34202(15) 0.0501 1.0000 Uani . . . . . . . N22 N 0.2107(3) 0.4679(2) 0.33387(12) 0.0457 1.0000 Uani . . . . . . . H211 H 0.3788 0.5697 0.3592 0.0608 1.0000 Uiso R . . . . . . H201 H 0.3087 0.6878 0.3213 0.0633 1.0000 Uiso R . . . . . . C26 C 0.0712(5) 0.6158(3) 0.27249(18) 0.0598 1.0000 Uani . . . . . . . H263 H 0.0660 0.6681 0.2899 0.0909 1.0000 Uiso R . . . . . . H262 H -0.0123 0.5701 0.2652 0.0914 1.0000 Uiso R . . . . . . H261 H 0.1096 0.6386 0.2448 0.0912 1.0000 Uiso R . . . . . . H171 H -0.0660 0.4215 0.2819 0.0549 1.0000 Uiso R . . . . . . H172 H -0.0215 0.3504 0.3100 0.0542 1.0000 Uiso R . . . . . . C32 C -0.1131(4) 0.3886(3) 0.18968(14) 0.0430 1.0000 Uani . . . . . . . C33 C -0.2285(4) 0.3153(3) 0.20867(14) 0.0448 1.0000 Uani . . . . . . . C34 C -0.2502(4) 0.2164(3) 0.18999(13) 0.0415 1.0000 Uani . . . . . . . C35 C -0.2122(3) 0.1529(3) 0.21509(13) 0.0409 1.0000 Uani . . . . . . . O36 O -0.1725(3) 0.1745(2) 0.26084(9) 0.0431 1.0000 Uani . . . . . . . C37 C -0.2705(4) 0.1263(3) 0.29005(13) 0.0436 1.0000 Uani . . . . . . . C38 C -0.2354(4) 0.1766(3) 0.33609(13) 0.0458 1.0000 Uani . . . . . . . C39 C -0.1055(4) 0.1849(3) 0.35796(13) 0.0435 1.0000 Uani . . . . . . . C40 C -0.1095(4) 0.0938(3) 0.37784(14) 0.0440 1.0000 Uani . . . . . . . O41 O 0.0196(2) 0.10828(19) 0.39664(9) 0.0421 1.0000 Uani . . . . . . . C42 C 0.0325(4) 0.0360(3) 0.42084(13) 0.0430 1.0000 Uani . . . . . . . C43 C 0.1527(4) 0.0584(3) 0.44562(13) 0.0418 1.0000 Uani . . . . . . . N44 N 0.2480(3) 0.1451(3) 0.44069(11) 0.0448 1.0000 Uani . . . . . . . C45 C 0.3563(4) 0.1686(4) 0.46707(15) 0.0537 1.0000 Uani . . . . . . . C46 C 0.3779(5) 0.1084(4) 0.49910(17) 0.0640 1.0000 Uani . . . . . . . C47 C 0.2867(5) 0.0203(4) 0.50264(16) 0.0597 1.0000 Uani . . . . . . . C48 C 0.1702(4) -0.0080(3) 0.47586(15) 0.0511 1.0000 Uani . . . . . . . C49 C 0.0717(5) -0.0975(3) 0.47823(17) 0.0568 1.0000 Uani . . . . . . . C50 C -0.0394(5) -0.1183(3) 0.45239(17) 0.0564 1.0000 Uani . . . . . . . C51 C -0.0614(4) -0.0516(3) 0.42371(15) 0.0498 1.0000 Uani . . . . . . . H511 H -0.1391 -0.0672 0.4074 0.0598 1.0000 Uiso R . . . . . . H501 H -0.1028 -0.1778 0.4536 0.0683 1.0000 Uiso R . . . . . . H491 H 0.0832 -0.1418 0.4971 0.0680 1.0000 Uiso R . . . . . . H471 H 0.3013 -0.0213 0.5228 0.0719 1.0000 Uiso R . . . . . . H461 H 0.4545 0.1287 0.5170 0.0767 1.0000 Uiso R . . . . . . H451 H 0.4200 0.2282 0.4638 0.0650 1.0000 Uiso R . . . . . . H401 H -0.1664 0.0775 0.4017 0.0528 1.0000 Uiso R . . . . . . H402 H -0.1363 0.0442 0.3537 0.0524 1.0000 Uiso R . . . . . . H391 H -0.0805 0.2331 0.3825 0.0518 1.0000 Uiso R . . . . . . H392 H -0.0445 0.2023 0.3350 0.0520 1.0000 Uiso R . . . . . . H381 H -0.2990 0.1408 0.3559 0.0547 1.0000 Uiso R . . . . . . H382 H -0.2362 0.2391 0.3334 0.0550 1.0000 Uiso R . . . . . . H372 H -0.3509 0.1271 0.2778 0.0518 1.0000 Uiso R . . . . . . H371 H -0.2751 0.0624 0.2926 0.0516 1.0000 Uiso R . . . . . . C66 C -0.2133(3) 0.0696(3) 0.19494(13) 0.0403 1.0000 Uani . . . . . . . C67 C -0.1495(4) 0.0085(3) 0.21852(13) 0.0418 1.0000 Uani . . . . . . . C68 C -0.0280(4) 0.0194(3) 0.19683(13) 0.0399 1.0000 Uani . . . . . . . C69 C 0.0923(4) 0.0824(3) 0.21404(12) 0.0389 1.0000 Uani . . . . . . . O70 O 0.1047(3) 0.13039(19) 0.25566(9) 0.0412 1.0000 Uani . . . . . . . C71 C 0.0875(4) 0.0693(3) 0.29365(12) 0.0414 1.0000 Uani . . . . . . . C72 C 0.2097(4) 0.0679(3) 0.31459(13) 0.0436 1.0000 Uani . . . . . . . N73 N 0.2778(3) 0.1244(2) 0.34941(11) 0.0418 1.0000 Uani . . . . . . . C74 C 0.3809(4) 0.0976(3) 0.35937(16) 0.0512 1.0000 Uani . . . . . . . C75 C 0.3735(5) 0.0274(4) 0.33010(16) 0.0554 1.0000 Uani . . . . . . . N76 N 0.2657(4) 0.0085(3) 0.30212(12) 0.0504 1.0000 Uani . . . . . . . C77 C 0.2184(6) -0.0677(4) 0.26662(17) 0.0650 1.0000 Uani . . . . . . . H772 H 0.2383 -0.1206 0.2761 0.0979 1.0000 Uiso R . . . . . . H771 H 0.1285 -0.0873 0.2602 0.0982 1.0000 Uiso R . . . . . . H773 H 0.2601 -0.0442 0.2394 0.0978 1.0000 Uiso R . . . . . . H751 H 0.4302 -0.0040 0.3284 0.0680 1.0000 Uiso R . . . . . . H741 H 0.4448 0.1240 0.3822 0.0621 1.0000 Uiso R . . . . . . H712 H 0.0528 0.0961 0.3165 0.0497 1.0000 Uiso R . . . . . . H711 H 0.0312 0.0049 0.2853 0.0498 1.0000 Uiso R . . . . . . C85 C 0.2005(4) 0.0994(3) 0.19050(13) 0.0390 1.0000 Uani . . . . . . . C86 C 0.3284(4) 0.1761(3) 0.20655(14) 0.0417 1.0000 Uani . . . . . . . C87 C 0.3397(4) 0.2681(3) 0.18447(13) 0.0418 1.0000 Uani . . . . . . . C88 C 0.3586(4) 0.2775(3) 0.13859(14) 0.0433 1.0000 Uani . . . . . . . C89 C 0.3518(4) 0.3546(3) 0.11471(14) 0.0461 1.0000 Uani . . . . . . . C90 C 0.3184(4) 0.4203(3) 0.13785(15) 0.0465 1.0000 Uani . . . . . . . H901 H 0.3058 0.4689 0.1221 0.0561 1.0000 Uiso R . . . . . . C92 C 0.3819(4) 0.3636(3) 0.06490(16) 0.0533 1.0000 Uani . . . . . . . C93 C 0.5276(5) 0.4000(5) 0.0641(2) 0.0764 1.0000 Uani . . . . . . . H933 H 0.5500 0.4003 0.0335 0.1137 1.0000 Uiso R . . . . . . H931 H 0.5608 0.4641 0.0767 0.1138 1.0000 Uiso R . . . . . . H932 H 0.5615 0.3610 0.0819 0.1139 1.0000 Uiso R . . . . . . C97 C 0.3242(5) 0.2684(4) 0.03840(17) 0.0642 1.0000 Uani . . . . . . . H971 H 0.3463 0.2782 0.0076 0.0978 1.0000 Uiso R . . . . . . H972 H 0.3560 0.2229 0.0513 0.0979 1.0000 Uiso R . . . . . . H973 H 0.2329 0.2444 0.0384 0.0980 1.0000 Uiso R . . . . . . C101 C 0.3310(7) 0.4321(4) 0.04081(18) 0.0722 1.0000 Uani . . . . . . . H1012 H 0.3504 0.4355 0.0098 0.1077 1.0000 Uiso R . . . . . . H1011 H 0.3703 0.4937 0.0547 0.1080 1.0000 Uiso R . . . . . . H1013 H 0.2412 0.4121 0.0421 0.1077 1.0000 Uiso R . . . . . . H881 H 0.3771 0.2305 0.1235 0.0514 1.0000 Uiso R . . . . . . H861 H 0.3339 0.1854 0.2392 0.0500 1.0000 Uiso R . . . . . . H862 H 0.3967 0.1572 0.1975 0.0496 1.0000 Uiso R . . . . . . C108 C 0.1872(4) 0.0482(3) 0.15023(13) 0.0414 1.0000 Uani . . . . . . . C109 C 0.0702(4) -0.0182(3) 0.13223(13) 0.0431 1.0000 Uani . . . . . . . C110 C -0.0344(4) -0.0306(3) 0.15629(13) 0.0434 1.0000 Uani . . . . . . . H1101 H -0.1136 -0.0747 0.1451 0.0519 1.0000 Uiso R . . . . . . C112 C 0.0629(4) -0.0720(3) 0.08749(14) 0.0488 1.0000 Uani . . . . . . . C113 C -0.0748(5) -0.1348(4) 0.07081(17) 0.0608 1.0000 Uani . . . . . . . H1131 H -0.0753 -0.1671 0.0429 0.0907 1.0000 Uiso R . . . . . . H1132 H -0.1117 -0.1812 0.0928 0.0907 1.0000 Uiso R . . . . . . H1133 H -0.1249 -0.0961 0.0665 0.0909 1.0000 Uiso R . . . . . . C117 C 0.1377(5) -0.1365(4) 0.09491(19) 0.0614 1.0000 Uani . . . . . . . H1172 H 0.1344 -0.1697 0.0668 0.0929 1.0000 Uiso R . . . . . . H1173 H 0.1000 -0.1822 0.1173 0.0926 1.0000 Uiso R . . . . . . H1171 H 0.2248 -0.0996 0.1048 0.0928 1.0000 Uiso R . . . . . . C121 C 0.1190(5) -0.0020(4) 0.05079(16) 0.0622 1.0000 Uani . . . . . . . H1212 H 0.1150 -0.0363 0.0230 0.0938 1.0000 Uiso R . . . . . . H1211 H 0.2060 0.0363 0.0601 0.0939 1.0000 Uiso R . . . . . . H1213 H 0.0713 0.0380 0.0464 0.0938 1.0000 Uiso R . . . . . . H1081 H 0.2589 0.0579 0.1344 0.0497 1.0000 Uiso R . . . . . . H671 H -0.1294 0.0285 0.2499 0.0500 1.0000 Uiso R . . . . . . H672 H -0.2046 -0.0573 0.2165 0.0501 1.0000 Uiso R . . . . . . C128 C -0.2669(4) 0.0457(3) 0.15052(14) 0.0455 1.0000 Uani . . . . . . . C129 C -0.3142(4) 0.1036(3) 0.12516(13) 0.0429 1.0000 Uani . . . . . . . C130 C -0.3008(4) 0.1905(3) 0.14560(13) 0.0431 1.0000 Uani . . . . . . . H1301 H -0.3268 0.2324 0.1293 0.0519 1.0000 Uiso R . . . . . . C132 C -0.3803(4) 0.0708(4) 0.07751(15) 0.0527 1.0000 Uani . . . . . . . C133 C -0.3146(5) 0.0190(4) 0.05124(17) 0.0673 1.0000 Uani . . . . . . . H1333 H -0.3551 0.0015 0.0208 0.1018 1.0000 Uiso R . . . . . . H1332 H -0.3181 -0.0378 0.0663 0.1021 1.0000 Uiso R . . . . . . H1331 H -0.2270 0.0594 0.0490 0.1020 1.0000 Uiso R . . . . . . C137 C -0.5154(5) 0.0027(6) 0.0836(2) 0.0971 1.0000 Uani . . . . . . . H1371 H -0.5579 -0.0205 0.0543 0.1448 1.0000 Uiso R . . . . . . H1372 H -0.5593 0.0360 0.0990 0.1450 1.0000 Uiso R . . . . . . H1373 H -0.5126 -0.0495 0.1010 0.1449 1.0000 Uiso R . . . . . . C141 C -0.3819(8) 0.1541(5) 0.0496(2) 0.0872 1.0000 Uani . . . . . . . H1411 H -0.4191 0.1313 0.0196 0.1299 1.0000 Uiso R . . . . . . H1412 H -0.4317 0.1835 0.0641 0.1295 1.0000 Uiso R . . . . . . H1413 H -0.2970 0.1984 0.0481 0.1300 1.0000 Uiso R . . . . . . H1281 H -0.2721 -0.0115 0.1378 0.0547 1.0000 Uiso R . . . . . . H331 H -0.2174 0.3177 0.2416 0.0540 1.0000 Uiso R . . . . . . H332 H -0.3005 0.3315 0.1994 0.0540 1.0000 Uiso R . . . . . . C148 C -0.1263(4) 0.4349(3) 0.15055(14) 0.0469 1.0000 Uani . . . . . . . C149 C -0.0236(4) 0.4964(3) 0.12936(14) 0.0472 1.0000 Uani . . . . . . . C150 C 0.0969(4) 0.5119(3) 0.14939(15) 0.0464 1.0000 Uani . . . . . . . H1501 H 0.1671 0.5530 0.1362 0.0559 1.0000 Uiso R . . . . . . C152 C -0.0458(5) 0.5441(3) 0.08608(15) 0.0537 1.0000 Uani . . . . . . . C153 C -0.1250(5) 0.6030(4) 0.0953(2) 0.0646 1.0000 Uani . . . . . . . H1531 H -0.1356 0.6341 0.0686 0.0968 1.0000 Uiso R . . . . . . H1533 H -0.0841 0.6495 0.1193 0.0968 1.0000 Uiso R . . . . . . H1532 H -0.2072 0.5630 0.1039 0.0965 1.0000 Uiso R . . . . . . C157 C 0.0800(5) 0.6099(4) 0.06822(17) 0.0620 1.0000 Uani . . . . . . . H1571 H 0.0623 0.6423 0.0429 0.0931 1.0000 Uiso R . . . . . . H1573 H 0.1301 0.6564 0.0913 0.0927 1.0000 Uiso R . . . . . . H1572 H 0.1291 0.5750 0.0587 0.0927 1.0000 Uiso R . . . . . . C161 C -0.1169(5) 0.4666(4) 0.04944(17) 0.0647 1.0000 Uani . . . . . . . H1613 H -0.1324 0.4956 0.0222 0.0968 1.0000 Uiso R . . . . . . H1612 H -0.1965 0.4237 0.0591 0.0965 1.0000 Uiso R . . . . . . H1611 H -0.0650 0.4313 0.0426 0.0969 1.0000 Uiso R . . . . . . H1481 H -0.2074 0.4231 0.1381 0.0560 1.0000 Uiso R . . . . . . H132 H 0.2522 0.4754 0.2392 0.0536 1.0000 Uiso R . . . . . . H131 H 0.3059 0.5469 0.2001 0.0538 1.0000 Uiso R . . . . . . H91 H 0.4106 0.4241 0.3083 0.0701 1.0000 Uiso R . . . . . . H92 H 0.4525 0.4678 0.2603 0.0699 1.0000 Uiso R . . . . . . H82 H 0.6086 0.4395 0.2964 0.1083 1.0000 Uiso R . . . . . . H81 H 0.5579 0.3695 0.2508 0.1078 1.0000 Uiso R . . . . . . H72 H 0.5979 0.2853 0.2995 0.0961 1.0000 Uiso R . . . . . . H71 H 0.4498 0.2617 0.3057 0.0957 1.0000 Uiso R . . . . . . H61 H 0.6451 0.3945 0.3686 0.0832 1.0000 Uiso R . . . . . . H62 H 0.5902 0.2860 0.3777 0.0827 1.0000 Uiso R . . . . . . C176 C 0.4689(4) 0.4241(3) 0.40667(16) 0.0512 1.0000 Uani . . . . . . . C177 C 0.3594(4) 0.4152(3) 0.42971(14) 0.0466 1.0000 Uani . . . . . . . N178 N 0.2561(3) 0.3309(2) 0.42678(11) 0.0423 1.0000 Uani . . . . . . . C179 C 0.1571(4) 0.3228(3) 0.44933(14) 0.0479 1.0000 Uani . . . . . . . C180 C 0.1520(5) 0.3961(4) 0.47688(17) 0.0607 1.0000 Uani . . . . . . . C181 C 0.2520(5) 0.4816(4) 0.47942(18) 0.0627 1.0000 Uani . . . . . . . C182 C 0.3595(5) 0.4942(4) 0.45576(16) 0.0562 1.0000 Uani . . . . . . . C183 C 0.4663(5) 0.5804(4) 0.45668(19) 0.0639 1.0000 Uani . . . . . . . C184 C 0.5677(5) 0.5874(4) 0.4333(2) 0.0714 1.0000 Uani . . . . . . . C185 C 0.5705(4) 0.5092(4) 0.4085(2) 0.0629 1.0000 Uani . . . . . . . H1851 H 0.6419 0.5147 0.3937 0.0760 1.0000 Uiso R . . . . . . H1841 H 0.6369 0.6448 0.4337 0.0860 1.0000 Uiso R . . . . . . H1831 H 0.4656 0.6314 0.4735 0.0771 1.0000 Uiso R . . . . . . H1811 H 0.2491 0.5314 0.4972 0.0760 1.0000 Uiso R . . . . . . H1801 H 0.0808 0.3860 0.4930 0.0729 1.0000 Uiso R . . . . . . H1791 H 0.0870 0.2669 0.4468 0.0575 1.0000 Uiso R . . . . . . Cl192 Cl 0.57911(11) 0.86601(8) 0.35237(5) 0.0637 1.0000 Uani . . . . . . . O193 O 0.4658(3) 0.8486(3) 0.32341(14) 0.0682 1.0000 Uani . . . . . . . O194 O 0.6856(4) 0.8857(3) 0.32527(17) 0.0812 1.0000 Uani . . . . . . . O195 O 0.5990(4) 0.9470(3) 0.38188(15) 0.0788 1.0000 Uani . . . . . . . O196 O 0.5612(5) 0.7837(4) 0.3783(2) 0.1043 1.0000 Uani . . . . . . . Cl197 Cl 0.23915(11) 0.72040(8) 0.53717(4) 0.0519 1.0000 Uani . . . . . . . O198 O 0.3439(5) 0.7053(4) 0.5244(3) 0.1214 1.0000 Uani . . . . . . . O199 O 0.1508(5) 0.7039(5) 0.49907(19) 0.1324 1.0000 Uani . . . . . . . O200 O 0.2775(9) 0.8138(3) 0.5528(2) 0.1470 1.0000 Uani . . . . . . . O201 O 0.1792(4) 0.6575(3) 0.57170(16) 0.0904 1.0000 Uani . . . . . . . O202 O 0.5430(11) 0.6807(9) 0.1371(4) 0.1961 1.0000 Uani . . . . . . . C203 C 0.5552(15) 0.7275(13) 0.1004(6) 0.1854 1.0000 Uani . . . . . . . C204 C 0.4410(18) 0.7298(10) 0.0804(7) 0.2047 1.0000 Uani . . . . . . . H2041 H 0.4632 0.7956 0.0669 0.2990 1.0000 Uiso R . . . . . . H2043 H 0.3794 0.7191 0.1054 0.2991 1.0000 Uiso R . . . . . . H2042 H 0.4064 0.6765 0.0558 0.2990 1.0000 Uiso R . . . . . . H2031 H 0.6158 0.7921 0.1070 0.2112 1.0000 Uiso R . . . . . . H2032 H 0.5893 0.6959 0.0791 0.2112 1.0000 Uiso R . . . . . . C210 C 0.6681(14) 0.7002(15) 0.1617(6) 0.2168 1.0000 Uani . . . . . . . C211 C 0.6318(18) 0.6130(14) 0.1955(6) 0.2643 1.0000 Uani . . . . . . . H2101 H 0.7012 0.7604 0.1780 0.2590 1.0000 Uiso R . . . . . . H2102 H 0.7286 0.6976 0.1409 0.2590 1.0000 Uiso R . . . . . . N217 N -0.0153(7) 0.2484(6) 0.0371(2) 0.1114 1.0000 Uani . . . . . . . C218 C -0.0012(5) 0.2393(4) 0.0746(2) 0.0665 1.0000 Uani . . . . . . . C219 C 0.0191(4) 0.2289(4) 0.12271(17) 0.0585 1.0000 Uani . . . . . . . H2191 H 0.0303 0.1695 0.1260 0.0893 1.0000 Uiso R . . . . . . H2193 H -0.0536 0.2256 0.1382 0.0892 1.0000 Uiso R . . . . . . H2192 H 0.0935 0.2794 0.1358 0.0894 1.0000 Uiso R . . . . . . N223 N 0.8502(6) 0.5193(5) 0.3477(3) 0.1125 1.0000 Uani . . . . . . . C224 C 0.9330(7) 0.5355(6) 0.3773(3) 0.0958 1.0000 Uani . . . . . . . C225 C 1.0320(7) 0.5526(6) 0.4113(2) 0.0923 1.0000 Uani . . . . . . . H2251 H 1.0425 0.6073 0.4291 0.1383 1.0000 Uiso R . . . . . . H2253 H 1.0121 0.4991 0.4303 0.1380 1.0000 Uiso R . . . . . . H2252 H 1.1095 0.5615 0.3976 0.1381 1.0000 Uiso R . . . . . . N229 N 0.1164(8) -0.1987(7) 0.3596(3) 0.1284 1.0000 Uani . . . . . . . C230 C 0.2014(7) -0.1836(6) 0.3851(2) 0.0880 1.0000 Uani . . . . . . . C231 C 0.3046(6) -0.1672(5) 0.4174(2) 0.0843 1.0000 Uani . . . . . . . H2311 H 0.3427 -0.2129 0.4128 0.1281 1.0000 Uiso R . . . . . . H2312 H 0.3664 -0.1048 0.4137 0.1282 1.0000 Uiso R . . . . . . H2313 H 0.2748 -0.1710 0.4472 0.1280 1.0000 Uiso R . . . . . . N235 N 0.8879(12) 0.8139(10) 0.2609(7) 0.2758 1.0000 Uani . . . . . . . C236 C 0.8434(10) 0.7724(8) 0.2911(5) 0.1433 1.0000 Uani . . . . . . . C237 C 0.7881(12) 0.7144(8) 0.3303(5) 0.1547 1.0000 Uani . . . . . . . H2371 H 0.6977 0.6811 0.3232 0.2329 1.0000 Uiso R . . . . . . H2372 H 0.8005 0.7546 0.3569 0.2331 1.0000 Uiso R . . . . . . H2373 H 0.8261 0.6682 0.3369 0.2330 1.0000 Uiso R . . . . . . N241 N 0.2728(13) 0.7536(9) 0.1970(5) 0.2048 1.0000 Uani . . . . . . . C242 C 0.3788(12) 0.7945(8) 0.2050(4) 0.1322 1.0000 Uani . . . . . . . C243 C 0.5027(13) 0.8478(16) 0.2130(5) 0.2753 1.0000 Uani . . . . . . . H2431 H 0.5507 0.8170 0.1986 0.4240 1.0000 Uiso R . . . . . . H2432 H 0.5254 0.8542 0.2450 0.4240 1.0000 Uiso R . . . . . . H2433 H 0.5204 0.9092 0.2009 0.4240 1.0000 Uiso R . . . . . . H2111 H 0.7092 0.5946 0.2001 0.4040 1.0000 Uiso R . . . . . . H2112 H 0.6114 0.6353 0.2253 0.4040 1.0000 Uiso R . . . . . . H2113 H 0.5558 0.5587 0.1809 0.4041 1.0000 Uiso R . . . . . . H21 H 0.2651 0.3139 0.3257 0.0642 1.0000 Uiso R . . . . . . H22 H 0.1520 0.2499 0.3139 0.0643 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0387(2) 0.0438(3) 0.0384(2) 0.00187(18) 0.00437(17) 0.01828(19) O2 0.0447(14) 0.0455(14) 0.0379(13) 0.0040(11) 0.0052(11) 0.0192(12) O5 0.0426(16) 0.0642(19) 0.069(2) 0.0041(16) 0.0146(14) 0.0242(14) C6 0.052(3) 0.091(4) 0.083(4) 0.026(3) 0.025(2) 0.044(3) C7 0.064(3) 0.098(5) 0.084(4) 0.007(3) 0.018(3) 0.036(3) C8 0.065(3) 0.154(7) 0.065(3) -0.020(4) -0.005(3) 0.060(4) C9 0.046(2) 0.075(3) 0.049(2) 0.000(2) 0.0014(18) 0.019(2) O10 0.0452(15) 0.0450(14) 0.0452(14) -0.0006(11) -0.0011(11) 0.0175(12) C11 0.0331(17) 0.045(2) 0.0453(19) 0.0022(16) 0.0035(14) 0.0133(15) C12 0.0335(17) 0.0413(19) 0.050(2) 0.0013(16) 0.0023(15) 0.0132(15) C13 0.0383(19) 0.0407(19) 0.054(2) 0.0005(16) -0.0016(16) 0.0142(16) C14 0.046(2) 0.047(2) 0.048(2) -0.0035(16) 0.0004(16) 0.0236(17) C15 0.045(2) 0.0429(19) 0.0434(19) -0.0028(15) 0.0022(15) 0.0221(16) O16 0.0474(15) 0.0428(14) 0.0434(14) -0.0012(11) -0.0025(11) 0.0206(12) C17 0.050(2) 0.047(2) 0.0416(19) -0.0002(16) 0.0004(16) 0.0215(18) C18 0.049(2) 0.044(2) 0.044(2) 0.0022(16) 0.0029(16) 0.0205(17) N19 0.057(2) 0.0420(17) 0.0485(19) 0.0020(14) 0.0028(15) 0.0197(16) C20 0.053(2) 0.044(2) 0.055(2) -0.0051(18) 0.0026(19) 0.0136(18) C21 0.049(2) 0.049(2) 0.051(2) -0.0065(18) -0.0016(18) 0.0180(18) N22 0.0473(18) 0.0444(17) 0.0458(18) -0.0025(14) -0.0028(14) 0.0188(15) C26 0.072(3) 0.052(2) 0.061(3) 0.005(2) -0.005(2) 0.032(2) C32 0.044(2) 0.0424(19) 0.046(2) -0.0060(15) 0.0015(16) 0.0203(16) C33 0.044(2) 0.050(2) 0.047(2) -0.0054(17) 0.0008(16) 0.0248(17) C34 0.0372(18) 0.046(2) 0.0432(19) -0.0025(15) 0.0053(15) 0.0179(16) C35 0.0341(17) 0.051(2) 0.0370(18) -0.0036(15) 0.0044(14) 0.0149(15) O36 0.0388(13) 0.0514(15) 0.0364(13) -0.0019(11) 0.0038(10) 0.0140(12) C37 0.0373(18) 0.057(2) 0.0396(18) 0.0023(16) 0.0051(14) 0.0204(17) C38 0.042(2) 0.060(2) 0.0423(19) 0.0006(17) 0.0059(16) 0.0277(18) C39 0.0397(19) 0.053(2) 0.0417(19) 0.0010(16) 0.0028(15) 0.0217(17) C40 0.0326(17) 0.054(2) 0.046(2) 0.0009(17) 0.0056(15) 0.0163(16) O41 0.0347(13) 0.0439(14) 0.0468(14) 0.0041(11) 0.0024(11) 0.0137(11) C42 0.045(2) 0.050(2) 0.0378(18) 0.0025(15) 0.0096(15) 0.0214(17) C43 0.0427(19) 0.048(2) 0.0385(18) 0.0033(15) 0.0097(15) 0.0203(16) N44 0.0462(18) 0.0538(19) 0.0377(16) 0.0027(14) 0.0015(13) 0.0228(15) C45 0.048(2) 0.061(3) 0.050(2) 0.0014(19) -0.0034(18) 0.019(2) C46 0.059(3) 0.080(3) 0.054(3) 0.010(2) -0.008(2) 0.028(3) C47 0.068(3) 0.072(3) 0.051(2) 0.017(2) 0.008(2) 0.039(3) C48 0.058(2) 0.058(2) 0.045(2) 0.0063(18) 0.0123(18) 0.029(2) C49 0.059(3) 0.056(2) 0.062(3) 0.023(2) 0.017(2) 0.026(2) C50 0.059(3) 0.044(2) 0.066(3) 0.012(2) 0.016(2) 0.017(2) C51 0.044(2) 0.050(2) 0.053(2) 0.0071(18) 0.0115(17) 0.0132(18) C66 0.0326(17) 0.0441(19) 0.0442(19) 0.0010(15) 0.0051(14) 0.0143(15) C67 0.0391(19) 0.045(2) 0.0422(19) 0.0050(15) 0.0045(15) 0.0172(16) C68 0.0413(19) 0.0426(19) 0.0416(18) 0.0032(15) 0.0074(15) 0.0217(16) C69 0.0411(18) 0.0446(19) 0.0364(17) -0.0007(14) 0.0025(14) 0.0225(16) O70 0.0491(15) 0.0410(13) 0.0361(13) 0.0005(10) 0.0047(11) 0.0199(12) C71 0.0438(19) 0.045(2) 0.0352(17) 0.0011(14) 0.0035(14) 0.0169(16) C72 0.050(2) 0.048(2) 0.0412(19) 0.0044(16) 0.0079(16) 0.0271(18) N73 0.0436(17) 0.0485(18) 0.0402(16) 0.0051(13) 0.0053(13) 0.0247(14) C74 0.049(2) 0.059(2) 0.055(2) 0.0036(19) 0.0006(18) 0.032(2) C75 0.063(3) 0.065(3) 0.056(2) 0.011(2) 0.009(2) 0.043(2) N76 0.062(2) 0.0504(19) 0.0490(19) 0.0023(15) 0.0066(16) 0.0323(17) C77 0.100(4) 0.056(3) 0.054(3) -0.005(2) 0.002(3) 0.047(3) C85 0.0373(18) 0.0430(19) 0.0393(18) 0.0032(14) 0.0034(14) 0.0180(15) C86 0.0367(18) 0.045(2) 0.0451(19) 0.0046(16) 0.0034(15) 0.0179(16) C87 0.0367(18) 0.046(2) 0.0440(19) 0.0066(16) 0.0046(15) 0.0164(15) C88 0.0375(18) 0.047(2) 0.048(2) 0.0046(16) 0.0075(15) 0.0174(16) C89 0.0371(19) 0.050(2) 0.049(2) 0.0058(17) 0.0060(16) 0.0130(16) C90 0.0384(19) 0.048(2) 0.052(2) 0.0117(17) 0.0058(16) 0.0148(16) C92 0.045(2) 0.062(3) 0.054(2) 0.012(2) 0.0128(18) 0.020(2) C93 0.053(3) 0.102(4) 0.068(3) 0.020(3) 0.024(2) 0.019(3) C97 0.075(3) 0.074(3) 0.050(2) 0.007(2) 0.015(2) 0.034(3) C101 0.104(4) 0.075(3) 0.052(3) 0.017(2) 0.015(3) 0.048(3) C108 0.0404(19) 0.046(2) 0.0444(19) 0.0047(15) 0.0111(15) 0.0223(16) C109 0.046(2) 0.044(2) 0.0439(19) 0.0014(15) 0.0080(16) 0.0222(17) C110 0.0423(19) 0.049(2) 0.0425(19) -0.0002(16) 0.0030(15) 0.0214(17) C112 0.049(2) 0.055(2) 0.043(2) -0.0067(17) 0.0083(17) 0.0203(19) C113 0.054(3) 0.068(3) 0.057(3) -0.016(2) 0.003(2) 0.021(2) C117 0.061(3) 0.057(3) 0.072(3) -0.014(2) 0.010(2) 0.028(2) C121 0.075(3) 0.064(3) 0.044(2) -0.004(2) 0.010(2) 0.022(2) C128 0.0393(19) 0.054(2) 0.046(2) -0.0054(17) -0.0002(15) 0.0216(17) C129 0.0358(18) 0.053(2) 0.0416(19) -0.0059(16) -0.0002(14) 0.0188(16) C130 0.0415(19) 0.050(2) 0.0418(19) -0.0009(16) 0.0018(15) 0.0222(17) C132 0.048(2) 0.071(3) 0.042(2) -0.0106(19) -0.0038(17) 0.028(2) C133 0.072(3) 0.093(4) 0.047(2) -0.016(2) -0.005(2) 0.044(3) C137 0.044(3) 0.156(7) 0.067(3) -0.037(4) -0.011(2) 0.013(3) C141 0.129(6) 0.087(4) 0.057(3) -0.015(3) -0.035(3) 0.061(4) C148 0.047(2) 0.054(2) 0.047(2) -0.0055(17) -0.0039(17) 0.0288(18) C149 0.053(2) 0.050(2) 0.046(2) 0.0005(17) 0.0033(17) 0.0282(19) C150 0.050(2) 0.041(2) 0.053(2) 0.0031(17) 0.0076(17) 0.0226(17) C152 0.060(3) 0.057(2) 0.049(2) 0.0042(19) 0.0021(19) 0.028(2) C153 0.068(3) 0.059(3) 0.076(3) 0.012(2) -0.001(3) 0.035(2) C157 0.071(3) 0.064(3) 0.054(3) 0.013(2) 0.009(2) 0.029(2) C161 0.074(3) 0.075(3) 0.050(2) 0.002(2) -0.005(2) 0.034(3) C176 0.042(2) 0.055(2) 0.057(2) 0.0061(19) 0.0018(18) 0.0178(18) C177 0.044(2) 0.049(2) 0.046(2) 0.0022(17) 0.0005(16) 0.0168(17) N178 0.0411(16) 0.0471(17) 0.0395(16) -0.0005(13) 0.0015(13) 0.0178(14) C179 0.046(2) 0.050(2) 0.049(2) -0.0015(17) 0.0064(17) 0.0187(18) C180 0.061(3) 0.070(3) 0.055(3) -0.008(2) 0.015(2) 0.028(2) C181 0.067(3) 0.059(3) 0.064(3) -0.015(2) -0.001(2) 0.026(2) C182 0.057(3) 0.060(3) 0.053(2) -0.006(2) -0.008(2) 0.025(2) C183 0.065(3) 0.050(3) 0.069(3) -0.009(2) -0.015(2) 0.017(2) C184 0.055(3) 0.057(3) 0.088(4) 0.005(3) -0.015(3) 0.008(2) C185 0.039(2) 0.062(3) 0.080(3) 0.009(2) 0.002(2) 0.011(2) Cl192 0.0483(6) 0.0512(6) 0.0904(9) 0.0100(6) -0.0007(6) 0.0182(5) O193 0.0501(18) 0.058(2) 0.092(3) -0.0081(18) -0.0096(17) 0.0188(15) O194 0.058(2) 0.065(2) 0.121(4) 0.001(2) 0.016(2) 0.0232(18) O195 0.066(2) 0.070(2) 0.088(3) -0.016(2) -0.009(2) 0.0157(19) O196 0.092(3) 0.082(3) 0.149(5) 0.049(3) 0.017(3) 0.042(3) Cl197 0.0563(6) 0.0541(6) 0.0498(5) 0.0002(4) 0.0045(4) 0.0258(5) O198 0.066(3) 0.111(4) 0.199(6) -0.004(4) 0.044(3) 0.041(3) O199 0.079(3) 0.190(6) 0.091(4) 0.049(4) -0.020(3) 0.011(4) O200 0.279(9) 0.057(3) 0.102(4) 0.002(3) 0.080(5) 0.049(4) O201 0.078(3) 0.089(3) 0.087(3) 0.032(2) 0.002(2) 0.012(2) O202 0.163(9) 0.230(11) 0.190(10) 0.035(9) 0.036(8) 0.064(8) C203 0.131(11) 0.225(17) 0.185(15) 0.070(13) 0.030(10) 0.045(11) C204 0.211(17) 0.114(9) 0.26(2) -0.001(11) 0.010(15) 0.034(10) C210 0.115(10) 0.33(2) 0.174(13) -0.002(15) 0.058(10) 0.038(12) C211 0.201(16) 0.27(2) 0.196(16) 0.072(15) 0.030(13) -0.054(15) N217 0.097(4) 0.167(7) 0.073(4) 0.020(4) 0.011(3) 0.052(5) C218 0.055(3) 0.082(4) 0.069(3) 0.009(3) 0.013(2) 0.031(3) C219 0.042(2) 0.066(3) 0.063(3) 0.004(2) 0.0097(19) 0.015(2) N223 0.076(4) 0.126(6) 0.143(6) 0.042(5) 0.025(4) 0.043(4) C224 0.065(4) 0.101(5) 0.128(6) 0.041(5) 0.028(4) 0.035(4) C225 0.089(5) 0.098(5) 0.084(4) 0.001(4) 0.014(4) 0.027(4) N229 0.102(5) 0.180(8) 0.098(5) -0.007(5) 0.005(4) 0.048(5) C230 0.083(4) 0.108(5) 0.069(4) 0.002(4) 0.013(3) 0.030(4) C231 0.082(4) 0.105(5) 0.069(4) 0.016(3) 0.017(3) 0.036(4) N235 0.152(10) 0.211(13) 0.47(3) 0.219(17) 0.091(13) 0.059(9) C236 0.109(7) 0.119(7) 0.227(13) 0.070(8) 0.052(8) 0.064(6) C237 0.164(10) 0.116(7) 0.223(13) 0.037(8) 0.074(10) 0.087(7) N241 0.152(10) 0.169(11) 0.244(15) -0.017(10) 0.039(10) 0.001(8) C242 0.128(8) 0.122(8) 0.127(8) -0.017(6) 0.042(7) 0.021(7) C243 0.119(9) 0.43(3) 0.137(10) -0.064(14) 0.058(8) -0.060(13) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.6669(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . O2 . 1.983(3) yes Cu1 . O5 . 2.456(3) yes Cu1 . O41 . 2.563(3) yes Cu1 . N44 . 2.019(3) yes Cu1 . N73 . 1.989(3) yes Cu1 . N178 . 2.005(3) yes O2 . H21 . 0.806 no O2 . H22 . 0.807 no O5 . C6 . 1.463(5) yes O5 . C176 . 1.382(6) yes C6 . C7 . 1.630(9) yes C6 . H61 . 0.957 no C6 . H62 . 0.966 no C7 . C8 . 1.395(10) yes C7 . H72 . 0.987 no C7 . H71 . 0.996 no C8 . C9 . 1.462(7) yes C8 . H82 . 0.988 no C8 . H81 . 0.989 no C9 . O10 . 1.455(5) yes C9 . H91 . 0.972 no C9 . H92 . 0.971 no O10 . C11 . 1.399(5) yes C11 . C12 . 1.411(5) yes C11 . C87 . 1.404(6) yes C12 . C13 . 1.521(6) yes C12 . C90 . 1.399(6) yes C13 . C14 . 1.519(5) yes C13 . H132 . 0.973 no C13 . H131 . 0.966 no C14 . C15 . 1.402(6) yes C14 . C150 . 1.398(6) yes C15 . O16 . 1.396(5) yes C15 . C32 . 1.403(5) yes O16 . C17 . 1.444(5) yes C17 . C18 . 1.486(6) yes C17 . H171 . 0.969 no C17 . H172 . 0.974 no C18 . N19 . 1.364(5) yes C18 . N22 . 1.338(5) yes N19 . C20 . 1.379(6) yes N19 . C26 . 1.472(6) yes C20 . C21 . 1.359(6) yes C20 . H201 . 0.934 no C21 . N22 . 1.378(5) yes C21 . H211 . 0.928 no C26 . H263 . 0.969 no C26 . H262 . 0.953 no C26 . H261 . 0.964 no C32 . C33 . 1.521(6) yes C32 . C148 . 1.394(6) yes C33 . C34 . 1.526(5) yes C33 . H331 . 0.975 no C33 . H332 . 0.966 no C34 . C35 . 1.403(6) yes C34 . C130 . 1.393(5) yes C35 . O36 . 1.397(4) yes C35 . C66 . 1.394(5) yes O36 . C37 . 1.440(5) yes C37 . C38 . 1.513(5) yes C37 . H372 . 0.968 no C37 . H371 . 0.961 no C38 . C39 . 1.536(5) yes C38 . H381 . 0.969 no C38 . H382 . 0.962 no C39 . C40 . 1.501(6) yes C39 . H391 . 0.979 no C39 . H392 . 0.975 no C40 . O41 . 1.473(4) yes C40 . H401 . 0.966 no C40 . H402 . 0.982 no O41 . C42 . 1.371(5) yes C42 . C43 . 1.429(6) yes C42 . C51 . 1.371(6) yes C43 . N44 . 1.377(5) yes C43 . C48 . 1.421(6) yes N44 . C45 . 1.341(5) yes C45 . C46 . 1.402(7) yes C45 . H451 . 0.938 no C46 . C47 . 1.367(8) yes C46 . H461 . 0.933 no C47 . C48 . 1.415(7) yes C47 . H471 . 0.930 no C48 . C49 . 1.412(7) yes C49 . C50 . 1.362(7) yes C49 . H491 . 0.922 no C50 . C51 . 1.416(6) yes C50 . H501 . 0.927 no C51 . H511 . 0.926 no C66 . C67 . 1.531(5) yes C66 . C128 . 1.399(5) yes C67 . C68 . 1.522(5) yes C67 . H671 . 0.962 no C67 . H672 . 0.963 no C68 . C69 . 1.404(5) yes C68 . C110 . 1.401(5) yes C69 . O70 . 1.401(4) yes C69 . C85 . 1.401(5) yes O70 . C71 . 1.448(4) yes C71 . C72 . 1.494(5) yes C71 . H712 . 0.968 no C71 . H711 . 0.969 no C72 . N73 . 1.335(5) yes C72 . N76 . 1.351(5) yes N73 . C74 . 1.397(5) yes C74 . C75 . 1.346(7) yes C74 . H741 . 0.926 no C75 . N76 . 1.369(6) yes C75 . H751 . 0.941 no N76 . C77 . 1.475(6) yes C77 . H772 . 0.957 no C77 . H771 . 0.959 no C77 . H773 . 0.970 no C85 . C86 . 1.528(5) yes C85 . C108 . 1.388(5) yes C86 . C87 . 1.521(5) yes C86 . H861 . 0.973 no C86 . H862 . 0.978 no C87 . C88 . 1.395(5) yes C88 . C89 . 1.404(6) yes C88 . H881 . 0.938 no C89 . C90 . 1.389(6) yes C89 . C92 . 1.538(6) yes C90 . H901 . 0.931 no C92 . C93 . 1.544(7) yes C92 . C97 . 1.533(7) yes C92 . C101 . 1.535(7) yes C93 . H933 . 0.961 no C93 . H931 . 0.966 no C93 . H932 . 0.967 no C97 . H971 . 0.964 no C97 . H972 . 0.966 no C97 . H973 . 0.965 no C101 . H1012 . 0.959 no C101 . H1011 . 0.950 no C101 . H1013 . 0.956 no C108 . C109 . 1.402(6) yes C108 . H1081 . 0.936 no C109 . C110 . 1.387(5) yes C109 . C112 . 1.534(5) yes C110 . H1101 . 0.935 no C112 . C113 . 1.543(6) yes C112 . C117 . 1.535(7) yes C112 . C121 . 1.532(7) yes C113 . H1131 . 0.959 no C113 . H1132 . 0.964 no C113 . H1133 . 0.968 no C117 . H1172 . 0.963 no C117 . H1173 . 0.969 no C117 . H1171 . 0.962 no C121 . H1212 . 0.962 no C121 . H1211 . 0.963 no C121 . H1213 . 0.963 no C128 . C129 . 1.398(6) yes C128 . H1281 . 0.927 no C129 . C130 . 1.402(6) yes C129 . C132 . 1.541(5) yes C130 . H1301 . 0.927 no C132 . C133 . 1.519(6) yes C132 . C137 . 1.526(8) yes C132 . C141 . 1.529(8) yes C133 . H1333 . 0.972 no C133 . H1332 . 0.967 no C133 . H1331 . 0.964 no C137 . H1371 . 0.962 no C137 . H1372 . 0.966 no C137 . H1373 . 0.962 no C141 . H1411 . 0.961 no C141 . H1412 . 0.965 no C141 . H1413 . 0.955 no C148 . C149 . 1.392(6) yes C148 . H1481 . 0.922 no C149 . C150 . 1.392(6) yes C149 . C152 . 1.536(6) yes C150 . H1501 . 0.927 no C152 . C153 . 1.529(7) yes C152 . C157 . 1.544(7) yes C152 . C161 . 1.539(7) yes C153 . H1531 . 0.955 no C153 . H1533 . 0.961 no C153 . H1532 . 0.961 no C157 . H1571 . 0.956 no C157 . H1573 . 0.964 no C157 . H1572 . 0.959 no C161 . H1613 . 0.963 no C161 . H1612 . 0.964 no C161 . H1611 . 0.967 no C176 . C177 . 1.428(6) yes C176 . C185 . 1.376(6) yes C177 . N178 . 1.378(5) yes C177 . C182 . 1.424(6) yes N178 . C179 . 1.319(5) yes C179 . C180 . 1.399(6) yes C179 . H1791 . 0.922 no C180 . C181 . 1.370(7) yes C180 . H1801 . 0.935 no C181 . C182 . 1.407(7) yes C181 . H1811 . 0.932 no C182 . C183 . 1.416(7) yes C183 . C184 . 1.362(8) yes C183 . H1831 . 0.923 no C184 . C185 . 1.407(8) yes C184 . H1841 . 0.932 no C185 . H1851 . 0.928 no Cl192 . O193 . 1.437(4) yes Cl192 . O194 . 1.442(4) yes Cl192 . O195 . 1.443(4) yes Cl192 . O196 . 1.435(5) yes Cl197 . O198 . 1.376(4) yes Cl197 . O199 . 1.416(5) yes Cl197 . O200 . 1.388(5) yes Cl197 . O201 . 1.437(4) yes O202 . C203 . 1.295(15) yes O202 . C210 . 1.480(17) yes C203 . C204 . 1.407(19) yes C203 . H2031 . 0.976 no C203 . H2032 . 0.976 no C204 . H2041 . 1.031 no C204 . H2043 . 1.029 no C204 . H2042 . 1.028 no C210 . C211 . 1.62(2) yes C210 . H2101 . 0.963 no C210 . H2102 . 0.969 no C211 . H2111 . 1.024 no C211 . H2112 . 1.015 no C211 . H2113 . 1.014 no N217 . C218 . 1.129(8) yes C218 . C219 . 1.453(7) yes C219 . H2191 . 0.967 no C219 . H2193 . 0.961 no C219 . H2192 . 0.961 no N223 . C224 . 1.197(10) yes C224 . C225 . 1.407(11) yes C225 . H2251 . 0.946 no C225 . H2253 . 0.960 no C225 . H2252 . 0.963 no N229 . C230 . 1.137(10) yes C230 . C231 . 1.409(10) yes C231 . H2311 . 0.963 no C231 . H2312 . 0.961 no C231 . H2313 . 0.965 no N235 . C236 . 1.136(17) yes C236 . C237 . 1.499(15) yes C237 . H2371 . 0.970 no C237 . H2372 . 0.961 no C237 . H2373 . 0.972 no N241 . C242 . 1.140(14) yes C242 . C243 . 1.342(16) yes C243 . H2431 . 0.961 no C243 . H2432 . 0.962 no C243 . H2433 . 0.961 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 . Cu1 . O5 . 86.67(11) yes O2 . Cu1 . O41 . 94.47(10) yes O5 . Cu1 . O41 . 173.20(10) yes O2 . Cu1 . N44 . 164.75(13) yes O5 . Cu1 . N44 . 107.59(13) yes O41 . Cu1 . N44 . 70.73(12) yes O2 . Cu1 . N73 . 96.18(12) yes O5 . Cu1 . N73 . 95.36(12) yes O41 . Cu1 . N73 . 91.19(12) yes N44 . Cu1 . N73 . 88.01(14) yes O2 . Cu1 . N178 . 89.30(12) yes O5 . Cu1 . N178 . 73.54(12) yes O41 . Cu1 . N178 . 99.76(11) yes N44 . Cu1 . N178 . 89.65(14) yes N73 . Cu1 . N178 . 167.36(14) yes Cu1 . O2 . H21 . 99.2 no Cu1 . O2 . H22 . 115.7 no H21 . O2 . H22 . 109.0 no Cu1 . O5 . C6 . 129.9(3) yes Cu1 . O5 . C176 . 109.2(2) yes C6 . O5 . C176 . 120.8(4) yes O5 . C6 . C7 . 108.2(4) yes O5 . C6 . H61 . 112.2 no C7 . C6 . H61 . 110.3 no O5 . C6 . H62 . 108.1 no C7 . C6 . H62 . 108.8 no H61 . C6 . H62 . 109.3 no C6 . C7 . C8 . 118.3(6) yes C6 . C7 . H72 . 107.0 no C8 . C7 . H72 . 107.0 no C6 . C7 . H71 . 108.3 no C8 . C7 . H71 . 107.0 no H72 . C7 . H71 . 109.0 no C7 . C8 . C9 . 118.1(6) yes C7 . C8 . H82 . 102.3 no C9 . C8 . H82 . 104.7 no C7 . C8 . H81 . 109.8 no C9 . C8 . H81 . 109.2 no H82 . C8 . H81 . 112.6 no C8 . C9 . O10 . 113.7(5) yes C8 . C9 . H91 . 108.7 no O10 . C9 . H91 . 109.4 no C8 . C9 . H92 . 106.5 no O10 . C9 . H92 . 107.2 no H91 . C9 . H92 . 111.3 no C9 . O10 . C11 . 113.2(3) yes O10 . C11 . C12 . 119.7(3) yes O10 . C11 . C87 . 119.7(3) yes C12 . C11 . C87 . 120.6(4) yes C11 . C12 . C13 . 121.5(4) yes C11 . C12 . C90 . 118.2(4) yes C13 . C12 . C90 . 120.2(4) yes C12 . C13 . C14 . 111.0(3) yes C12 . C13 . H132 . 110.5 no C14 . C13 . H132 . 108.6 no C12 . C13 . H131 . 108.0 no C14 . C13 . H131 . 108.1 no H132 . C13 . H131 . 110.5 no C13 . C14 . C15 . 122.2(4) yes C13 . C14 . C150 . 119.9(4) yes C15 . C14 . C150 . 117.8(4) yes C14 . C15 . O16 . 118.9(3) yes C14 . C15 . C32 . 121.5(4) yes O16 . C15 . C32 . 119.6(4) yes C15 . O16 . C17 . 113.4(3) yes O16 . C17 . C18 . 111.3(3) yes O16 . C17 . H171 . 109.7 no C18 . C17 . H171 . 110.0 no O16 . C17 . H172 . 108.2 no C18 . C17 . H172 . 108.6 no H171 . C17 . H172 . 109.0 no C17 . C18 . N19 . 125.5(4) yes C17 . C18 . N22 . 123.7(4) yes N19 . C18 . N22 . 110.6(4) yes C18 . N19 . C20 . 107.1(4) yes C18 . N19 . C26 . 127.9(4) yes C20 . N19 . C26 . 125.0(4) yes N19 . C20 . C21 . 106.5(4) yes N19 . C20 . H201 . 125.4 no C21 . C20 . H201 . 128.0 no C20 . C21 . N22 . 110.0(4) yes C20 . C21 . H211 . 125.9 no N22 . C21 . H211 . 124.1 no C21 . N22 . C18 . 105.8(4) yes N19 . C26 . H263 . 109.5 no N19 . C26 . H262 . 110.1 no H263 . C26 . H262 . 109.1 no N19 . C26 . H261 . 109.9 no H263 . C26 . H261 . 109.4 no H262 . C26 . H261 . 108.8 no C15 . C32 . C33 . 121.6(4) yes C15 . C32 . C148 . 117.7(4) yes C33 . C32 . C148 . 120.6(4) yes C32 . C33 . C34 . 110.5(3) yes C32 . C33 . H331 . 110.1 no C34 . C33 . H331 . 110.2 no C32 . C33 . H332 . 107.0 no C34 . C33 . H332 . 109.7 no H331 . C33 . H332 . 109.3 no C33 . C34 . C35 . 121.9(3) yes C33 . C34 . C130 . 119.3(4) yes C35 . C34 . C130 . 118.6(4) yes C34 . C35 . O36 . 119.0(3) yes C34 . C35 . C66 . 120.9(3) yes O36 . C35 . C66 . 120.2(4) yes C35 . O36 . C37 . 112.8(3) yes O36 . C37 . C38 . 108.5(3) yes O36 . C37 . H372 . 109.9 no C38 . C37 . H372 . 109.7 no O36 . C37 . H371 . 108.4 no C38 . C37 . H371 . 109.6 no H372 . C37 . H371 . 110.6 no C37 . C38 . C39 . 114.6(3) yes C37 . C38 . H381 . 107.6 no C39 . C38 . H381 . 107.5 no C37 . C38 . H382 . 108.7 no C39 . C38 . H382 . 108.7 no H381 . C38 . H382 . 109.7 no C38 . C39 . C40 . 112.1(3) yes C38 . C39 . H391 . 108.3 no C40 . C39 . H391 . 107.7 no C38 . C39 . H392 . 108.6 no C40 . C39 . H392 . 109.2 no H391 . C39 . H392 . 111.0 no C39 . C40 . O41 . 107.8(3) yes C39 . C40 . H401 . 109.8 no O41 . C40 . H401 . 109.3 no C39 . C40 . H402 . 108.7 no O41 . C40 . H402 . 109.5 no H401 . C40 . H402 . 111.6 no C40 . O41 . Cu1 . 137.1(2) yes C40 . O41 . C42 . 116.4(3) yes Cu1 . O41 . C42 . 105.4(2) yes O41 . C42 . C43 . 115.1(3) yes O41 . C42 . C51 . 124.8(4) yes C43 . C42 . C51 . 120.0(4) yes C42 . C43 . N44 . 119.3(4) yes C42 . C43 . C48 . 119.3(4) yes N44 . C43 . C48 . 121.3(4) yes C43 . N44 . Cu1 . 121.5(3) yes C43 . N44 . C45 . 118.7(4) yes Cu1 . N44 . C45 . 118.2(3) yes N44 . C45 . C46 . 123.0(4) yes N44 . C45 . H451 . 118.0 no C46 . C45 . H451 . 119.0 no C45 . C46 . C47 . 118.8(4) yes C45 . C46 . H461 . 119.5 no C47 . C46 . H461 . 121.7 no C46 . C47 . C48 . 120.5(4) yes C46 . C47 . H471 . 119.7 no C48 . C47 . H471 . 119.8 no C43 . C48 . C47 . 117.5(4) yes C43 . C48 . C49 . 119.2(4) yes C47 . C48 . C49 . 123.3(4) yes C48 . C49 . C50 . 119.8(4) yes C48 . C49 . H491 . 119.8 no C50 . C49 . H491 . 120.4 no C49 . C50 . C51 . 122.0(4) yes C49 . C50 . H501 . 119.2 no C51 . C50 . H501 . 118.8 no C50 . C51 . C42 . 119.5(4) yes C50 . C51 . H511 . 119.8 no C42 . C51 . H511 . 120.7 no C35 . C66 . C67 . 122.1(3) yes C35 . C66 . C128 . 118.1(4) yes C67 . C66 . C128 . 119.6(3) yes C66 . C67 . C68 . 110.1(3) yes C66 . C67 . H671 . 109.2 no C68 . C67 . H671 . 109.2 no C66 . C67 . H672 . 111.1 no C68 . C67 . H672 . 108.6 no H671 . C67 . H672 . 108.6 no C67 . C68 . C69 . 123.1(3) yes C67 . C68 . C110 . 119.7(4) yes C69 . C68 . C110 . 117.1(3) yes C68 . C69 . O70 . 119.3(3) yes C68 . C69 . C85 . 121.8(3) yes O70 . C69 . C85 . 118.9(3) yes C69 . O70 . C71 . 113.1(3) yes O70 . C71 . C72 . 112.9(3) yes O70 . C71 . H712 . 106.3 no C72 . C71 . H712 . 106.4 no O70 . C71 . H711 . 111.8 no C72 . C71 . H711 . 108.6 no H712 . C71 . H711 . 110.8 no C71 . C72 . N73 . 124.4(3) yes C71 . C72 . N76 . 125.5(4) yes N73 . C72 . N76 . 110.2(4) yes C72 . N73 . Cu1 . 131.3(3) yes C72 . N73 . C74 . 105.8(3) yes Cu1 . N73 . C74 . 122.7(3) yes N73 . C74 . C75 . 109.0(4) yes N73 . C74 . H741 . 126.0 no C75 . C74 . H741 . 125.0 no C74 . C75 . N76 . 107.1(4) yes C74 . C75 . H751 . 127.9 no N76 . C75 . H751 . 125.0 no C75 . N76 . C72 . 107.9(4) yes C75 . N76 . C77 . 124.5(4) yes C72 . N76 . C77 . 127.5(4) yes N76 . C77 . H772 . 109.7 no N76 . C77 . H771 . 111.0 no H772 . C77 . H771 . 109.6 no N76 . C77 . H773 . 108.7 no H772 . C77 . H773 . 108.9 no H771 . C77 . H773 . 108.9 no C69 . C85 . C86 . 121.7(3) yes C69 . C85 . C108 . 118.0(3) yes C86 . C85 . C108 . 120.2(3) yes C85 . C86 . C87 . 109.0(3) yes C85 . C86 . H861 . 109.8 no C87 . C86 . H861 . 109.3 no C85 . C86 . H862 . 109.3 no C87 . C86 . H862 . 109.0 no H861 . C86 . H862 . 110.6 no C86 . C87 . C11 . 122.0(3) yes C86 . C87 . C88 . 119.5(4) yes C11 . C87 . C88 . 118.2(4) yes C87 . C88 . C89 . 122.4(4) yes C87 . C88 . H881 . 118.2 no C89 . C88 . H881 . 119.4 no C88 . C89 . C90 . 117.5(4) yes C88 . C89 . C92 . 119.6(4) yes C90 . C89 . C92 . 122.8(4) yes C12 . C90 . C89 . 122.4(4) yes C12 . C90 . H901 . 118.5 no C89 . C90 . H901 . 119.1 no C89 . C92 . C93 . 107.2(4) yes C89 . C92 . C97 . 112.1(4) yes C93 . C92 . C97 . 108.3(4) yes C89 . C92 . C101 . 111.8(4) yes C93 . C92 . C101 . 110.1(4) yes C97 . C92 . C101 . 107.3(4) yes C92 . C93 . H933 . 109.9 no C92 . C93 . H931 . 106.8 no H933 . C93 . H931 . 109.3 no C92 . C93 . H932 . 110.7 no H933 . C93 . H932 . 110.0 no H931 . C93 . H932 . 110.1 no C92 . C97 . H971 . 108.5 no C92 . C97 . H972 . 111.0 no H971 . C97 . H972 . 109.3 no C92 . C97 . H973 . 109.7 no H971 . C97 . H973 . 108.3 no H972 . C97 . H973 . 109.9 no C92 . C101 . H1012 . 109.5 no C92 . C101 . H1011 . 109.9 no H1012 . C101 . H1011 . 108.3 no C92 . C101 . H1013 . 111.3 no H1012 . C101 . H1013 . 109.1 no H1011 . C101 . H1013 . 108.6 no C85 . C108 . C109 . 122.7(3) yes C85 . C108 . H1081 . 119.0 no C109 . C108 . H1081 . 118.3 no C108 . C109 . C110 . 117.0(4) yes C108 . C109 . C112 . 119.7(3) yes C110 . C109 . C112 . 123.3(4) yes C68 . C110 . C109 . 123.3(4) yes C68 . C110 . H1101 . 117.9 no C109 . C110 . H1101 . 118.8 no C109 . C112 . C113 . 112.3(3) yes C109 . C112 . C117 . 108.4(4) yes C113 . C112 . C117 . 107.9(4) yes C109 . C112 . C121 . 110.1(4) yes C113 . C112 . C121 . 108.0(4) yes C117 . C112 . C121 . 110.1(4) yes C112 . C113 . H1131 . 109.7 no C112 . C113 . H1132 . 109.9 no H1131 . C113 . H1132 . 108.7 no C112 . C113 . H1133 . 109.8 no H1131 . C113 . H1133 . 109.7 no H1132 . C113 . H1133 . 108.9 no C112 . C117 . H1172 . 108.7 no C112 . C117 . H1173 . 109.9 no H1172 . C117 . H1173 . 109.1 no C112 . C117 . H1171 . 110.4 no H1172 . C117 . H1171 . 109.3 no H1173 . C117 . H1171 . 109.5 no C112 . C121 . H1212 . 109.6 no C112 . C121 . H1211 . 109.2 no H1212 . C121 . H1211 . 109.6 no C112 . C121 . H1213 . 109.4 no H1212 . C121 . H1213 . 109.6 no H1211 . C121 . H1213 . 109.4 no C66 . C128 . C129 . 122.8(4) yes C66 . C128 . H1281 . 117.9 no C129 . C128 . H1281 . 119.2 no C128 . C129 . C130 . 116.8(4) yes C128 . C129 . C132 . 120.6(4) yes C130 . C129 . C132 . 122.6(4) yes C129 . C130 . C34 . 122.3(4) yes C129 . C130 . H1301 . 119.5 no C34 . C130 . H1301 . 118.2 no C129 . C132 . C133 . 111.8(4) yes C129 . C132 . C137 . 106.9(4) yes C133 . C132 . C137 . 108.6(5) yes C129 . C132 . C141 . 111.9(4) yes C133 . C132 . C141 . 107.3(5) yes C137 . C132 . C141 . 110.4(5) yes C132 . C133 . H1333 . 110.5 no C132 . C133 . H1332 . 110.3 no H1333 . C133 . H1332 . 108.9 no C132 . C133 . H1331 . 109.8 no H1333 . C133 . H1331 . 108.3 no H1332 . C133 . H1331 . 109.1 no C132 . C137 . H1371 . 108.5 no C132 . C137 . H1372 . 109.2 no H1371 . C137 . H1372 . 109.9 no C132 . C137 . H1373 . 109.3 no H1371 . C137 . H1373 . 109.5 no H1372 . C137 . H1373 . 110.3 no C132 . C141 . H1411 . 109.5 no C132 . C141 . H1412 . 108.3 no H1411 . C141 . H1412 . 110.0 no C132 . C141 . H1413 . 109.3 no H1411 . C141 . H1413 . 109.6 no H1412 . C141 . H1413 . 110.2 no C32 . C148 . C149 . 123.3(4) yes C32 . C148 . H1481 . 117.7 no C149 . C148 . H1481 . 119.0 no C148 . C149 . C150 . 116.9(4) yes C148 . C149 . C152 . 120.2(4) yes C150 . C149 . C152 . 122.9(4) yes C14 . C150 . C149 . 122.9(4) yes C14 . C150 . H1501 . 118.2 no C149 . C150 . H1501 . 118.9 no C149 . C152 . C153 . 109.8(4) yes C149 . C152 . C157 . 112.0(4) yes C153 . C152 . C157 . 108.3(4) yes C149 . C152 . C161 . 108.6(4) yes C153 . C152 . C161 . 109.7(4) yes C157 . C152 . C161 . 108.3(4) yes C152 . C153 . H1531 . 109.2 no C152 . C153 . H1533 . 110.7 no H1531 . C153 . H1533 . 109.3 no C152 . C153 . H1532 . 110.4 no H1531 . C153 . H1532 . 108.7 no H1533 . C153 . H1532 . 108.5 no C152 . C157 . H1571 . 109.6 no C152 . C157 . H1573 . 110.5 no H1571 . C157 . H1573 . 108.5 no C152 . C157 . H1572 . 111.6 no H1571 . C157 . H1572 . 108.1 no H1573 . C157 . H1572 . 108.6 no C152 . C161 . H1613 . 109.4 no C152 . C161 . H1612 . 111.4 no H1613 . C161 . H1612 . 109.3 no C152 . C161 . H1611 . 109.6 no H1613 . C161 . H1611 . 108.0 no H1612 . C161 . H1611 . 109.1 no O5 . C176 . C177 . 114.8(4) yes O5 . C176 . C185 . 125.3(4) yes C177 . C176 . C185 . 119.9(5) yes C176 . C177 . N178 . 119.9(4) yes C176 . C177 . C182 . 119.1(4) yes N178 . C177 . C182 . 121.0(4) yes C177 . N178 . Cu1 . 122.0(3) yes C177 . N178 . C179 . 119.3(4) yes Cu1 . N178 . C179 . 118.7(3) yes N178 . C179 . C180 . 123.1(4) yes N178 . C179 . H1791 . 119.4 no C180 . C179 . H1791 . 117.6 no C179 . C180 . C181 . 118.9(4) yes C179 . C180 . H1801 . 119.7 no C181 . C180 . H1801 . 121.4 no C180 . C181 . C182 . 120.3(4) yes C180 . C181 . H1811 . 119.8 no C182 . C181 . H1811 . 119.9 no C177 . C182 . C181 . 117.4(4) yes C177 . C182 . C183 . 119.0(5) yes C181 . C182 . C183 . 123.5(5) yes C182 . C183 . C184 . 120.4(5) yes C182 . C183 . H1831 . 118.6 no C184 . C183 . H1831 . 121.0 no C183 . C184 . C185 . 121.2(5) yes C183 . C184 . H1841 . 119.7 no C185 . C184 . H1841 . 119.1 no C184 . C185 . C176 . 120.3(5) yes C184 . C185 . H1851 . 119.9 no C176 . C185 . H1851 . 119.8 no O193 . Cl192 . O194 . 109.5(3) yes O193 . Cl192 . O195 . 108.2(2) yes O194 . Cl192 . O195 . 109.7(3) yes O193 . Cl192 . O196 . 108.3(3) yes O194 . Cl192 . O196 . 110.9(3) yes O195 . Cl192 . O196 . 110.3(3) yes O198 . Cl197 . O199 . 108.8(4) yes O198 . Cl197 . O200 . 108.4(4) yes O199 . Cl197 . O200 . 109.5(5) yes O198 . Cl197 . O201 . 111.3(4) yes O199 . Cl197 . O201 . 108.6(3) yes O200 . Cl197 . O201 . 110.2(3) yes C203 . O202 . C210 . 111.0(13) yes O202 . C203 . C204 . 114.3(15) yes O202 . C203 . H2031 . 109.0 no C204 . C203 . H2031 . 109.4 no O202 . C203 . H2032 . 106.3 no C204 . C203 . H2032 . 108.3 no H2031 . C203 . H2032 . 109.4 no C203 . C204 . H2041 . 106.5 no C203 . C204 . H2043 . 107.5 no H2041 . C204 . H2043 . 112.2 no C203 . C204 . H2042 . 107.7 no H2041 . C204 . H2042 . 111.6 no H2043 . C204 . H2042 . 111.1 no O202 . C210 . C211 . 100.5(12) yes O202 . C210 . H2101 . 113.1 no C211 . C210 . H2101 . 111.5 no O202 . C210 . H2102 . 110.2 no C211 . C210 . H2102 . 112.1 no H2101 . C210 . H2102 . 109.3 no C210 . C211 . H2111 . 107.2 no C210 . C211 . H2112 . 108.5 no H2111 . C211 . H2112 . 110.7 no C210 . C211 . H2113 . 108.2 no H2111 . C211 . H2113 . 111.1 no H2112 . C211 . H2113 . 111.0 no N217 . C218 . C219 . 179.1(7) yes C218 . C219 . H2191 . 106.5 no C218 . C219 . H2193 . 111.3 no H2191 . C219 . H2193 . 108.2 no C218 . C219 . H2192 . 111.4 no H2191 . C219 . H2192 . 109.3 no H2193 . C219 . H2192 . 110.0 no N223 . C224 . C225 . 178.1(9) yes C224 . C225 . H2251 . 110.2 no C224 . C225 . H2253 . 109.2 no H2251 . C225 . H2253 . 109.2 no C224 . C225 . H2252 . 109.3 no H2251 . C225 . H2252 . 109.6 no H2253 . C225 . H2252 . 109.2 no N229 . C230 . C231 . 178.3(9) yes C230 . C231 . H2311 . 110.0 no C230 . C231 . H2312 . 108.5 no H2311 . C231 . H2312 . 109.0 no C230 . C231 . H2313 . 109.0 no H2311 . C231 . H2313 . 110.8 no H2312 . C231 . H2313 . 109.5 no N235 . C236 . C237 . 177.1(13) yes C236 . C237 . H2371 . 108.7 no C236 . C237 . H2372 . 110.4 no H2371 . C237 . H2372 . 108.6 no C236 . C237 . H2373 . 111.7 no H2371 . C237 . H2373 . 108.5 no H2372 . C237 . H2373 . 108.7 no N241 . C242 . C243 . 176.1(19) yes C242 . C243 . H2431 . 108.6 no C242 . C243 . H2432 . 109.7 no H2431 . C243 . H2432 . 109.5 no C242 . C243 . H2433 . 109.7 no H2431 . C243 . H2433 . 109.6 no H2432 . C243 . H2433 . 109.7 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C20 . H201 . O193 . 167 0.93 2.43 3.348(9) yes C26 . H261 . N241 . 155 0.96 2.56 3.452(9) yes C47 . H471 . O200 1_545 156 0.93 2.60 3.467(9) yes C45 . H451 . O198 2_666 135 0.94 2.49 3.224(9) yes C40 . H402 . O194 1_445 144 0.98 2.59 3.435(9) yes C39 . H392 . O2 . 136 0.98 2.56 3.328(9) yes C77 . H771 . N235 1_445 160 0.96 2.59 3.508(9) yes C75 . H751 . O193 1_545 149 0.94 2.43 3.280(9) yes C71 . H712 . O41 . 147 0.97 2.45 3.308(9) yes C67 . H671 . C71 . 126 0.96 2.57 3.223(9) yes C6 . H61 . N223 . 154 0.96 2.52 3.412(9) yes C181 . H1811 . O198 . 150 0.93 2.56 3.398(9) yes C180 . H1801 . O199 2_566 149 0.94 2.51 3.344(9) yes C225 . H2251 . O199 1_655 145 0.95 2.50 3.314(9) yes C225 . H2253 . O201 2_666 132 0.96 2.56 3.277(9) yes C231 . H2313 . O199 1_545 139 0.96 2.52 3.306(9) yes C237 . H2373 . N223 . 161 0.97 2.41 3.345(9) yes C243 . H2432 . O193 . 151 0.96 2.47 3.336(9) yes O2 . H21 . C9 . 160 0.81 2.46 3.229(9) yes O2 . H21 . O10 . 128 0.81 2.23 2.796(9) yes O2 . H22 . O70 . 154 0.81 2.38 3.127(9) yes