# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_shelxl6 #TrackingRef 'adner-5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H86 Cu2 O10 P4' _chemical_formula_sum 'C86 H86 Cu2 O10 P4' _chemical_formula_weight 1530.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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' _cell_length_a 10.7844(5) _cell_length_b 13.4639(6) _cell_length_c 14.1917(6) _cell_angle_alpha 71.163(4) _cell_angle_beta 77.783(4) _cell_angle_gamma 84.067(4) _cell_volume 1904.74(15) _cell_formula_units_Z 1 _cell_measurement_temperature 116 _cell_measurement_reflns_used 7272 _cell_measurement_theta_min 3.3478 _cell_measurement_theta_max 65.3883 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.334 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 1.958 _exptl_absorpt_correction_T_min 0.85767 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) (compiled Aug 27 2009,17:19:36) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 116 _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'oxford gemini s' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time 10 _diffrn_standards_decay_% 0 _diffrn_reflns_number 10751 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0302 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 62.50 _reflns_number_total 6074 _reflns_number_gt 5018 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) (compiled Aug 27 2009,17:19:36) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) (compiled Aug 27 2009,17:19:36) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) (compiled Aug 27 2009,17:19:36) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6074 _refine_ls_number_parameters 616 _refine_ls_number_restraints 127 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1397 _refine_ls_wR_factor_gt 0.1356 _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1867(3) 0.6431(2) 0.8000(2) 0.0341(6) Uani 1 1 d . . . C2 C 0.3125(3) 0.6092(2) 0.7803(3) 0.0437(7) Uani 1 1 d . . . H2 H 0.3746 0.6581 0.7457 0.052 Uiso 1 1 calc R . . C3 C 0.3468(4) 0.5030(3) 0.8116(3) 0.0539(9) Uani 1 1 d . . . H3 H 0.4312 0.4806 0.7974 0.065 Uiso 1 1 calc R . . C4 C 0.2552(4) 0.4311(3) 0.8637(3) 0.0555(9) Uani 1 1 d . . . H4 H 0.2775 0.3599 0.8847 0.067 Uiso 1 1 calc R . . C5 C 0.1308(4) 0.4644(3) 0.8849(3) 0.0576(9) Uani 1 1 d . . . H5 H 0.0693 0.4155 0.9211 0.069 Uiso 1 1 calc R . . C6 C 0.0957(4) 0.5700(3) 0.8532(3) 0.0493(8) Uani 1 1 d . . . H6 H 0.0110 0.5917 0.8676 0.059 Uiso 1 1 calc R . . C7 C -0.0114(3) 0.8005(2) 0.8200(2) 0.0366(6) Uani 1 1 d . . . C8 C -0.0273(3) 0.8025(2) 0.9190(2) 0.0392(7) Uani 1 1 d . . . H8 H 0.0433 0.7935 0.9493 0.047 Uiso 1 1 calc R . . C9 C -0.1465(3) 0.8177(2) 0.9734(2) 0.0412(7) Uani 1 1 d . . . H9 H -0.1556 0.8192 1.0396 0.049 Uiso 1 1 calc R . . C10 C -0.2510(3) 0.8303(3) 0.9294(3) 0.0545(9) Uani 1 1 d . . . H10 H -0.3315 0.8374 0.9667 0.065 Uiso 1 1 calc R . . C11 C -0.2375(4) 0.8325(5) 0.8317(3) 0.0883(18) Uani 1 1 d . . . H11 H -0.3083 0.8440 0.8012 0.106 Uiso 1 1 calc R . . C12 C -0.1169(3) 0.8176(4) 0.7766(3) 0.0696(13) Uani 1 1 d . . . H12 H -0.1083 0.8193 0.7095 0.084 Uiso 1 1 calc R . . C13 C 0.1354(3) 0.8042(2) 0.6224(2) 0.0338(6) Uani 1 1 d . . . C14 C 0.0842(6) 0.7298(4) 0.5937(4) 0.0490(15) Uani 0.711(8) 1 d P A 1 H14 H 0.0544 0.6681 0.6427 0.059 Uiso 0.711(8) 1 calc PR A 1 C15 C 0.0770(6) 0.7467(4) 0.4930(4) 0.0560(17) Uani 0.711(8) 1 d P A 1 H15 H 0.0426 0.6969 0.4743 0.067 Uiso 0.711(8) 1 calc PR A 1 C17 C 0.1688(10) 0.9092(6) 0.4458(5) 0.076(2) Uani 0.711(8) 1 d P A 1 H17 H 0.1975 0.9712 0.3965 0.091 Uiso 0.711(8) 1 calc PR A 1 C18 C 0.1770(8) 0.8930(5) 0.5469(4) 0.0616(19) Uani 0.711(8) 1 d P A 1 H18 H 0.2119 0.9444 0.5631 0.074 Uiso 0.711(8) 1 calc PR A 1 C14' C 0.193(2) 0.7435(14) 0.5678(12) 0.081(6) Uani 0.289(8) 1 d P A 2 H14' H 0.2367 0.6821 0.5976 0.097 Uiso 0.289(8) 1 calc PR A 2 C15' C 0.187(2) 0.7731(19) 0.4636(12) 0.095(8) Uani 0.289(8) 1 d P A 2 H15' H 0.2397 0.7351 0.4257 0.114 Uiso 0.289(8) 1 calc PR A 2 C17' C 0.077(2) 0.9264(14) 0.4739(12) 0.074(5) Uani 0.289(8) 1 d P A 2 H17' H 0.0488 0.9928 0.4384 0.089 Uiso 0.289(8) 1 calc PR A 2 C18' C 0.0809(17) 0.9002(10) 0.5760(10) 0.053(4) Uani 0.289(8) 1 d P A 2 H18' H 0.0473 0.9462 0.6125 0.063 Uiso 0.289(8) 1 calc PR A 2 C16 C 0.1226(4) 0.8401(4) 0.4201(3) 0.0667(12) Uani 1 1 d . . . H16 H 0.1192 0.8519 0.3524 0.080 Uiso 1 1 calc R A 1 C19 C 0.1574(3) 1.1277(2) 0.7655(2) 0.0322(6) Uani 1 1 d . . . C20 C 0.0597(3) 1.0741(3) 0.8370(2) 0.0483(8) Uani 1 1 d . . . H20 H 0.0677 1.0016 0.8646 0.058 Uiso 1 1 calc R . . C21 C -0.0509(4) 1.1269(3) 0.8687(3) 0.0569(9) Uani 1 1 d . . . H21 H -0.1159 1.0896 0.9174 0.068 Uiso 1 1 calc R . . C22 C -0.0643(3) 1.2333(3) 0.8286(3) 0.0511(9) Uani 1 1 d . . . H22 H -0.1373 1.2688 0.8510 0.061 Uiso 1 1 calc R . . C23 C 0.0309(3) 1.2875(3) 0.7546(4) 0.0703(13) Uani 1 1 d . . . H23 H 0.0216 1.3598 0.7258 0.084 Uiso 1 1 calc R . . C24 C 0.1406(3) 1.2346(3) 0.7229(4) 0.0676(12) Uani 1 1 d . . . H24 H 0.2039 1.2717 0.6721 0.081 Uiso 1 1 calc R . . C25 C 0.3452(3) 1.1144(2) 0.5938(2) 0.0352(6) Uani 1 1 d U . . C26 C 0.2457(7) 1.1539(8) 0.5368(4) 0.054(2) Uani 0.74(2) 1 d P B 1 H26 H 0.1613 1.1554 0.5692 0.064 Uiso 0.74(2) 1 calc PR B 1 C27 C 0.2794(9) 1.1901(10) 0.4305(5) 0.073(3) Uani 0.74(2) 1 d P B 1 H27 H 0.2167 1.2129 0.3914 0.088 Uiso 0.74(2) 1 calc PR B 1 C26' C 0.290(2) 1.092(3) 0.5342(12) 0.062(7) Uani 0.26(2) 1 d PU B 2 H26' H 0.2219 1.0476 0.5617 0.074 Uiso 0.26(2) 1 calc PR B 2 C27' C 0.324(3) 1.131(2) 0.4303(13) 0.065(6) Uani 0.26(2) 1 d PU B 2 H27' H 0.2783 1.1082 0.3924 0.078 Uiso 0.26(2) 1 calc PR B 2 C28 C 0.4093(5) 1.1920(4) 0.3828(3) 0.0669(11) Uani 1 1 d U . . H28 H 0.4352 1.2262 0.3140 0.080 Uiso 1 1 calc R B 1 C29 C 0.4875(13) 1.1452(10) 0.4381(6) 0.059(3) Uani 0.58(3) 1 d P B 1 H29 H 0.5704 1.1346 0.4066 0.071 Uiso 0.58(3) 1 calc PR B 1 C30 C 0.4587(11) 1.1086(8) 0.5420(6) 0.045(3) Uani 0.58(3) 1 d P B 1 H30 H 0.5238 1.0782 0.5770 0.054 Uiso 0.58(3) 1 calc PR B 1 C29' C 0.4998(14) 1.204(3) 0.4416(9) 0.085(7) Uani 0.42(3) 1 d PU B 2 H29' H 0.5741 1.2403 0.4099 0.102 Uiso 0.42(3) 1 calc PR B 2 C30' C 0.4693(14) 1.159(3) 0.5510(9) 0.076(7) Uani 0.42(3) 1 d P B 2 H30' H 0.5267 1.1583 0.5919 0.091 Uiso 0.42(3) 1 calc PR B 2 C31 C 0.4217(3) 1.1057(2) 0.7777(2) 0.0319(6) Uani 1 1 d . . . C32 C 0.4216(13) 1.2042(6) 0.7820(16) 0.041(4) Uani 0.45(3) 1 d P B 1 H32 H 0.3554 1.2510 0.7620 0.049 Uiso 0.45(3) 1 calc PR B 1 C33 C 0.5178(14) 1.2389(9) 0.8156(15) 0.044(3) Uani 0.45(3) 1 d P B 1 H33 H 0.5189 1.3096 0.8096 0.053 Uiso 0.45(3) 1 calc PR B 1 C32' C 0.4655(12) 1.2055(6) 0.7284(12) 0.050(3) Uani 0.55(3) 1 d P B 2 H32' H 0.4389 1.2471 0.6693 0.059 Uiso 0.55(3) 1 calc PR B 2 C33' C 0.5495(12) 1.2416(10) 0.7693(15) 0.063(3) Uani 0.55(3) 1 d P B 2 H33A H 0.5737 1.3109 0.7401 0.076 Uiso 0.55(3) 1 calc PR B 2 C34 C 0.5996(4) 1.1789(3) 0.8522(3) 0.0597(10) Uani 1 1 d . . . H34 H 0.6483 1.2000 0.8887 0.072 Uiso 1 1 calc R B 1 C35 C 0.6232(8) 1.0745(6) 0.8401(7) 0.052(3) Uani 0.457(10) 1 d P B 1 H35 H 0.6969 1.0348 0.8537 0.063 Uiso 0.457(10) 1 calc PR B 1 C36 C 0.5296(8) 1.0379(5) 0.8073(7) 0.041(2) Uani 0.457(10) 1 d P B 1 H36 H 0.5362 0.9695 0.8042 0.050 Uiso 0.457(10) 1 calc PR B 1 C35' C 0.5396(7) 1.0822(7) 0.9078(6) 0.060(2) Uani 0.543(10) 1 d P B 2 H35' H 0.5559 1.0442 0.9718 0.073 Uiso 0.543(10) 1 calc PR B 2 C36' C 0.4555(7) 1.0451(5) 0.8646(6) 0.0445(19) Uani 0.543(10) 1 d P B 2 H36' H 0.4233 0.9786 0.8963 0.053 Uiso 0.543(10) 1 calc PR B 2 C37 C 0.3739(3) 0.7440(2) 0.9285(2) 0.0324(6) Uani 1 1 d . . . C38 C 0.4452(3) 0.6488(2) 0.9884(2) 0.0370(7) Uani 1 1 d . . . H38A H 0.4619 0.5982 0.9512 0.044 Uiso 1 1 calc R . . H38B H 0.5266 0.6711 0.9913 0.044 Uiso 1 1 calc R . . C39 C 0.2833(3) 0.5348(3) 1.0941(3) 0.0456(8) Uani 1 1 d D . . H39A H 0.3077 0.4937 1.0477 0.055 Uiso 1 1 calc R C 1 H39B H 0.2082 0.5779 1.0780 0.055 Uiso 1 1 calc R C 1 P1 P 0.15080(6) 0.78429(5) 0.75320(5) 0.02906(19) Uani 1 1 d . A . P2 P 0.30314(6) 1.05545(5) 0.73093(5) 0.02720(18) Uani 1 1 d . A . Cu1 Cu 0.28859(3) 0.88292(3) 0.77977(3) 0.02816(16) Uani 1 1 d . . . O1 O 0.43348(19) 0.78720(16) 0.83902(15) 0.0375(5) Uani 1 1 d . A . O2 O 0.2678(2) 0.77291(17) 0.96482(16) 0.0413(5) Uani 1 1 d . . . O3 O 0.3837(2) 0.59772(17) 1.08797(15) 0.0407(5) Uani 1 1 d . D . C40' C 0.259(3) 0.4649(17) 1.2019(10) 0.0366(6) Uani 0.264(5) 1 d PDU D 1 H40A H 0.1793 0.4319 1.2140 0.044 Uiso 0.264(5) 1 calc PR D 1 H40B H 0.3251 0.4095 1.2084 0.044 Uiso 0.264(5) 1 calc PR D 1 O4' O 0.2547(15) 0.5107(10) 1.2823(8) 0.072(4) Uani 0.264(5) 1 d PDU D 1 C41' C 0.2285(12) 0.4515(10) 1.3792(8) 0.0366(6) Uani 0.264(5) 1 d PDU D 1 H41A H 0.1972 0.3856 1.3815 0.044 Uiso 0.264(5) 1 calc PR D 1 H41B H 0.1599 0.4865 1.4142 0.044 Uiso 0.264(5) 1 calc PR D 1 C42' C 0.337(3) 0.4264(16) 1.438(3) 0.165(14) Uani 0.264(5) 1 d PDU D 1 H42A H 0.3126 0.3757 1.5048 0.198 Uiso 0.264(5) 1 calc PR D 1 H42B H 0.4124 0.3998 1.4018 0.198 Uiso 0.264(5) 1 calc PR D 1 O5' O 0.3569(18) 0.5264(14) 1.4461(11) 0.131(7) Uani 0.264(5) 1 d PDU D 1 C43' C 0.468(3) 0.501(3) 1.492(4) 0.186(15) Uani 0.264(5) 1 d PDU D 1 H43A H 0.4967 0.5638 1.4978 0.279 Uiso 0.264(5) 1 calc PR D 1 H43B H 0.5342 0.4721 1.4504 0.279 Uiso 0.264(5) 1 calc PR D 1 H43C H 0.4476 0.4509 1.5581 0.279 Uiso 0.264(5) 1 calc PR D 1 C40 C 0.2497(17) 0.4588(10) 1.1964(8) 0.103(4) Uani 0.736(5) 1 d PD D 2 H40C H 0.1971 0.4053 1.1947 0.124 Uiso 0.736(5) 1 calc PR D 2 H40D H 0.3259 0.4246 1.2203 0.124 Uiso 0.736(5) 1 calc PR D 2 O4 O 0.1831(6) 0.5140(5) 1.2615(3) 0.096(2) Uani 0.736(5) 1 d PD D 2 C41 C 0.1633(8) 0.4758(6) 1.3716(6) 0.104(3) Uani 0.736(5) 1 d PD D 2 H41C H 0.1665 0.3996 1.3923 0.124 Uiso 0.736(5) 1 calc PR D 2 H41D H 0.0780 0.4978 1.3976 0.124 Uiso 0.736(5) 1 calc PR D 2 C42 C 0.2514(8) 0.5084(6) 1.4217(5) 0.094(2) Uani 0.736(5) 1 d PD D 2 H42C H 0.3366 0.4816 1.4022 0.113 Uiso 0.736(5) 1 calc PR D 2 H42D H 0.2525 0.5844 1.4008 0.113 Uiso 0.736(5) 1 calc PR D 2 O5 O 0.2146(6) 0.4718(5) 1.5200(4) 0.1059(18) Uani 0.736(5) 1 d PD D 2 C43 C 0.2993(11) 0.4954(9) 1.5727(8) 0.138(4) Uani 0.736(5) 1 d PD D 2 H43D H 0.2698 0.4661 1.6443 0.208 Uiso 0.736(5) 1 calc PR D 2 H43E H 0.3036 0.5701 1.5553 0.208 Uiso 0.736(5) 1 calc PR D 2 H43F H 0.3822 0.4658 1.5540 0.208 Uiso 0.736(5) 1 calc PR D 2 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 C1 0.0498(17) 0.0304(15) 0.0254(14) -0.0061(12) -0.0161(12) -0.0063(12) C2 0.0511(18) 0.0320(16) 0.0542(19) -0.0108(14) -0.0257(15) -0.0048(13) C3 0.058(2) 0.0379(18) 0.077(3) -0.0180(17) -0.0388(19) 0.0041(15) C4 0.087(3) 0.0296(17) 0.054(2) -0.0050(15) -0.035(2) -0.0039(17) C5 0.078(3) 0.0336(18) 0.053(2) -0.0033(15) -0.0049(18) -0.0120(17) C6 0.060(2) 0.0391(18) 0.0444(19) -0.0090(15) -0.0048(16) -0.0071(15) C7 0.0407(15) 0.0325(15) 0.0350(15) -0.0053(12) -0.0085(12) -0.0083(12) C8 0.0418(16) 0.0388(16) 0.0368(16) -0.0087(13) -0.0113(13) -0.0030(13) C9 0.0447(17) 0.0355(16) 0.0390(17) -0.0086(13) -0.0004(13) -0.0066(13) C10 0.0363(17) 0.070(2) 0.051(2) -0.0147(18) 0.0022(14) -0.0120(16) C11 0.037(2) 0.181(6) 0.057(3) -0.047(3) -0.0081(17) -0.018(3) C12 0.0424(19) 0.128(4) 0.048(2) -0.037(2) -0.0080(16) -0.017(2) C13 0.0361(15) 0.0378(16) 0.0269(14) -0.0058(12) -0.0102(11) -0.0032(12) C14 0.069(4) 0.047(3) 0.032(2) -0.005(2) -0.013(2) -0.022(2) C15 0.084(5) 0.059(3) 0.034(3) -0.016(2) -0.019(3) -0.017(3) C17 0.115(7) 0.078(5) 0.027(3) 0.006(3) -0.013(4) -0.045(5) C18 0.097(6) 0.057(3) 0.034(3) -0.004(2) -0.016(3) -0.039(3) C14' 0.124(18) 0.070(10) 0.060(9) -0.029(8) -0.043(11) 0.030(11) C15' 0.099(15) 0.16(2) 0.042(8) -0.046(11) -0.030(9) 0.032(14) C17' 0.099(14) 0.071(10) 0.037(8) 0.023(7) -0.027(9) -0.033(10) C18' 0.073(11) 0.049(7) 0.032(6) 0.005(5) -0.022(7) -0.009(7) C16 0.068(2) 0.105(4) 0.0295(18) -0.020(2) -0.0178(18) 0.005(2) C19 0.0331(14) 0.0343(15) 0.0353(15) -0.0154(12) -0.0125(12) -0.0011(11) C20 0.057(2) 0.0411(18) 0.0334(17) -0.0060(14) 0.0094(14) 0.0019(15) C21 0.054(2) 0.063(2) 0.0398(19) -0.0132(17) 0.0141(15) 0.0006(17) C22 0.0412(17) 0.061(2) 0.063(2) -0.0380(19) -0.0091(16) 0.0053(15) C23 0.0404(19) 0.042(2) 0.126(4) -0.024(2) -0.013(2) 0.0031(15) C24 0.0303(16) 0.043(2) 0.115(4) -0.009(2) -0.0036(19) -0.0063(14) C25 0.0507(17) 0.0300(15) 0.0272(14) -0.0112(12) -0.0077(13) -0.0030(12) C26 0.056(3) 0.066(5) 0.035(3) -0.001(3) -0.018(2) -0.017(3) C27 0.099(5) 0.082(7) 0.040(3) 0.003(3) -0.041(3) -0.024(5) C26' 0.060(11) 0.078(17) 0.041(6) 0.004(8) -0.013(7) -0.040(11) C27' 0.108(13) 0.052(12) 0.039(6) 0.004(8) -0.042(8) -0.017(10) C28 0.096(3) 0.067(3) 0.0278(18) -0.0103(17) -0.0005(19) 0.006(2) C29 0.072(6) 0.058(6) 0.034(4) -0.014(4) 0.013(3) 0.011(4) C30 0.043(5) 0.055(5) 0.037(4) -0.022(3) -0.005(3) 0.014(3) C29' 0.069(7) 0.131(19) 0.036(6) 0.004(8) 0.004(4) -0.047(9) C30' 0.056(6) 0.15(2) 0.028(5) -0.024(8) -0.002(4) -0.049(9) C31 0.0292(13) 0.0384(16) 0.0333(15) -0.0178(12) -0.0055(11) -0.0036(11) C32 0.032(5) 0.039(4) 0.060(10) -0.021(4) -0.018(6) 0.003(3) C33 0.042(6) 0.043(5) 0.067(8) -0.038(6) -0.020(6) 0.000(4) C32' 0.044(5) 0.060(5) 0.048(6) -0.019(4) -0.007(5) -0.014(3) C33' 0.053(6) 0.072(6) 0.082(9) -0.048(6) -0.003(6) -0.025(4) C34 0.060(2) 0.068(3) 0.072(3) -0.034(2) -0.031(2) -0.011(2) C35 0.051(5) 0.038(4) 0.074(6) -0.002(4) -0.044(5) -0.005(3) C36 0.047(5) 0.028(3) 0.057(5) -0.012(3) -0.028(4) -0.004(3) C35' 0.046(4) 0.087(6) 0.071(5) -0.046(4) -0.034(4) 0.016(4) C36' 0.051(4) 0.046(4) 0.053(4) -0.028(3) -0.027(4) 0.006(3) C37 0.0381(15) 0.0338(15) 0.0317(15) -0.0118(12) -0.0174(12) -0.0020(12) C38 0.0341(14) 0.0395(16) 0.0360(16) -0.0057(13) -0.0142(12) 0.0017(12) C39 0.0409(17) 0.0406(18) 0.056(2) -0.0171(16) -0.0070(14) -0.0023(13) P1 0.0339(4) 0.0291(4) 0.0248(4) -0.0051(3) -0.0092(3) -0.0068(3) P2 0.0300(3) 0.0289(4) 0.0255(4) -0.0100(3) -0.0079(3) -0.0028(3) Cu1 0.0313(2) 0.0287(2) 0.0257(2) -0.00763(17) -0.00870(16) -0.00256(16) O1 0.0434(11) 0.0375(11) 0.0323(11) -0.0058(9) -0.0147(9) -0.0054(9) O2 0.0429(12) 0.0449(12) 0.0397(12) -0.0167(10) -0.0165(9) 0.0121(9) O3 0.0501(12) 0.0401(12) 0.0324(11) -0.0037(9) -0.0181(9) -0.0074(9) C40' 0.0407(15) 0.0325(15) 0.0350(15) -0.0053(12) -0.0085(12) -0.0083(12) O4' 0.102(10) 0.064(7) 0.052(4) -0.024(4) 0.010(6) -0.041(8) C41' 0.0407(15) 0.0325(15) 0.0350(15) -0.0053(12) -0.0085(12) -0.0083(12) C42' 0.18(3) 0.110(15) 0.23(3) -0.015(19) -0.16(2) -0.002(17) O5' 0.188(17) 0.168(15) 0.075(9) -0.053(10) -0.057(10) -0.056(12) C43' 0.17(3) 0.25(3) 0.14(2) 0.01(2) -0.06(2) -0.13(2) C40 0.081(6) 0.055(5) 0.134(7) 0.009(5) -0.003(5) 0.012(4) O4 0.086(4) 0.119(4) 0.047(3) 0.003(3) -0.002(2) 0.036(3) C41 0.084(5) 0.084(5) 0.114(6) 0.026(4) -0.047(5) -0.004(4) C42 0.104(5) 0.079(5) 0.076(5) 0.019(4) -0.030(4) -0.014(4) O5 0.123(5) 0.110(4) 0.100(4) -0.043(3) -0.033(3) -0.012(3) C43 0.170(10) 0.151(10) 0.119(8) -0.051(7) -0.064(7) -0.013(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.381(5) . ? C1 C2 1.386(5) . ? C1 P1 1.829(3) . ? C2 C3 1.390(5) . ? C2 H2 0.9300 . ? C3 C4 1.372(5) . ? C3 H3 0.9300 . ? C4 C5 1.373(6) . ? C4 H4 0.9300 . ? C5 C6 1.383(5) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C12 1.370(5) . ? C7 C8 1.388(4) . ? C7 P1 1.832(3) . ? C8 C9 1.385(4) . ? C8 H8 0.9300 . ? C9 C10 1.371(5) . ? C9 H9 0.9300 . ? C10 C11 1.353(6) . ? C10 H10 0.9300 . ? C11 C12 1.400(6) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14' 1.324(16) . ? C13 C18 1.363(6) . ? C13 C18' 1.381(13) . ? C13 C14 1.396(6) . ? C13 P1 1.829(3) . ? C14 C15 1.391(7) . ? C14 H14 0.9300 . ? C15 C16 1.401(7) . ? C15 H15 0.9300 . ? C17 C16 1.281(8) . ? C17 C18 1.401(8) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C14' C15' 1.41(2) . ? C14' H14' 0.9300 . ? C15' C16 1.169(19) . ? C15' H15' 0.9300 . ? C17' C18' 1.38(2) . ? C17' C16 1.57(2) . ? C17' H17' 0.9300 . ? C18' H18' 0.9300 . ? C16 H16 0.9300 . ? C19 C20 1.376(4) . ? C19 C24 1.378(5) . ? C19 P2 1.823(3) . ? C20 C21 1.391(5) . ? C20 H20 0.9300 . ? C21 C22 1.364(6) . ? C21 H21 0.9300 . ? C22 C23 1.376(6) . ? C22 H22 0.9300 . ? C23 C24 1.385(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26' 1.257(17) . ? C25 C30 1.296(9) . ? C25 C26 1.436(8) . ? C25 C30' 1.451(13) . ? C25 P2 1.824(3) . ? C26 C27 1.405(8) . ? C26 H26 0.9300 . ? C27 C28 1.421(10) . ? C27 H27 0.9300 . ? C26' C27' 1.38(2) . ? C26' H26' 0.9300 . ? C27' C28 1.24(2) . ? C27' H27' 0.9300 . ? C28 C29 1.254(11) . ? C28 C29' 1.464(16) . ? C28 H28 0.9300 . ? C29 C30 1.372(12) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C29' C30' 1.452(17) . ? C29' H29' 0.9300 . ? C30' H30' 0.9300 . ? C31 C36' 1.341(7) . ? C31 C32 1.348(9) . ? C31 C32' 1.379(9) . ? C31 C36 1.450(8) . ? C31 P2 1.833(3) . ? C32 C33 1.406(13) . ? C32 H32 0.9300 . ? C33 C34 1.215(12) . ? C33 H33 0.9300 . ? C32' C33' 1.374(13) . ? C32' H32' 0.9300 . ? C33' C34 1.387(16) . ? C33' H33A 0.9300 . ? C34 C35' 1.425(10) . ? C34 C35 1.460(9) . ? C34 H34 0.9300 . ? C35 C36 1.390(10) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C35' C36' 1.405(9) . ? C35' H35' 0.9300 . ? C36' H36' 0.9300 . ? C37 O2 1.230(4) . ? C37 O1 1.273(4) . ? C37 C38 1.525(4) . ? C38 O3 1.407(4) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 O3 1.413(4) . ? C39 C40 1.478(11) . ? C39 C40' 1.498(16) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? P1 Cu1 2.2544(7) . ? P2 Cu1 2.2115(8) . ? Cu1 O1 2.061(2) . ? C40' O4' 1.452(16) . ? C40' H40A 0.9700 . ? C40' H40B 0.9700 . ? O4' C41' 1.335(13) . ? C41' C42' 1.530(16) . ? C41' H41A 0.9700 . ? C41' H41B 0.9700 . ? C42' O5' 1.427(18) . ? C42' H42A 0.9700 . ? C42' H42B 0.9700 . ? O5' C43' 1.443(19) . ? C43' H43A 0.9600 . ? C43' H43B 0.9600 . ? C43' H43C 0.9600 . ? C40 O4 1.405(12) . ? C40 H40C 0.9700 . ? C40 H40D 0.9700 . ? O4 C41 1.454(9) . ? C41 C42 1.475(10) . ? C41 H41C 0.9700 . ? C41 H41D 0.9700 . ? C42 O5 1.307(8) . ? C42 H42C 0.9700 . ? C42 H42D 0.9700 . ? O5 C43 1.413(9) . ? C43 H43D 0.9600 . ? C43 H43E 0.9600 . ? C43 H43F 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 119.2(3) . . ? C6 C1 P1 123.5(3) . . ? C2 C1 P1 117.3(2) . . ? C1 C2 C3 120.6(3) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 119.6(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.0(3) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 120.8(3) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C1 C6 C5 119.8(3) . . ? C1 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C12 C7 C8 117.8(3) . . ? C12 C7 P1 124.3(3) . . ? C8 C7 P1 117.7(2) . . ? C9 C8 C7 121.1(3) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C10 C9 C8 119.7(3) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C11 C10 C9 120.3(3) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C10 C11 C12 119.9(4) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C7 C12 C11 121.1(3) . . ? C7 C12 H12 119.5 . . ? C11 C12 H12 119.5 . . ? C14' C13 C18 91.9(9) . . ? C14' C13 C18' 120.1(9) . . ? C18 C13 C18' 44.5(6) . . ? C14' C13 C14 50.7(10) . . ? C18 C13 C14 116.5(3) . . ? C18' C13 C14 106.4(6) . . ? C14' C13 P1 124.0(7) . . ? C18 C13 P1 120.9(3) . . ? C18' C13 P1 114.6(6) . . ? C14 C13 P1 122.6(3) . . ? C15 C14 C13 121.0(4) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 118.8(5) . . ? C14 C15 H15 120.6 . . ? C16 C15 H15 120.6 . . ? C16 C17 C18 121.0(6) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C13 C18 C17 122.0(5) . . ? C13 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C13 C14' C15' 119.3(14) . . ? C13 C14' H14' 120.3 . . ? C15' C14' H14' 120.3 . . ? C16 C15' C14' 127.1(16) . . ? C16 C15' H15' 116.5 . . ? C14' C15' H15' 116.5 . . ? C18' C17' C16 117.7(14) . . ? C18' C17' H17' 121.1 . . ? C16 C17' H17' 121.1 . . ? C13 C18' C17' 118.5(14) . . ? C13 C18' H18' 120.7 . . ? C17' C18' H18' 120.7 . . ? C15' C16 C17 91.9(12) . . ? C15' C16 C15 55.7(12) . . ? C17 C16 C15 120.8(4) . . ? C15' C16 C17' 113.4(11) . . ? C17 C16 C17' 40.2(6) . . ? C15 C16 C17' 104.1(7) . . ? C15' C16 H16 122.4 . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C17' C16 H16 121.8 . . ? C20 C19 C24 118.1(3) . . ? C20 C19 P2 119.2(2) . . ? C24 C19 P2 122.7(2) . . ? C19 C20 C21 121.0(3) . . ? C19 C20 H20 119.5 . . ? C21 C20 H20 119.5 . . ? C22 C21 C20 120.2(3) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 119.5(3) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C22 C23 C24 120.1(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C19 C24 C23 121.0(4) . . ? C19 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C26' C25 C30 95.5(14) . . ? C26' C25 C26 39.2(15) . . ? C30 C25 C26 116.6(6) . . ? C26' C25 C30' 116.6(11) . . ? C30 C25 C30' 31.1(9) . . ? C26 C25 C30' 117.9(8) . . ? C26' C25 P2 121.8(8) . . ? C30 C25 P2 123.5(4) . . ? C26 C25 P2 119.0(3) . . ? C30' C25 P2 118.4(5) . . ? C27 C26 C25 118.0(5) . . ? C27 C26 H26 121.0 . . ? C25 C26 H26 121.0 . . ? C26 C27 C28 119.9(6) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C25 C26' C27' 123.3(14) . . ? C25 C26' H26' 118.3 . . ? C27' C26' H26' 118.3 . . ? C28 C27' C26' 125.8(15) . . ? C28 C27' H27' 117.1 . . ? C26' C27' H27' 117.1 . . ? C27' C28 C29 94.5(14) . . ? C27' C28 C27 38.4(13) . . ? C29 C28 C27 116.7(7) . . ? C27' C28 C29' 115.8(10) . . ? C29 C28 C29' 35.0(9) . . ? C27 C28 C29' 116.0(8) . . ? C27' C28 H28 132.3 . . ? C29 C28 H28 121.6 . . ? C27 C28 H28 121.6 . . ? C29' C28 H28 111.3 . . ? C28 C29 C30 124.3(8) . . ? C28 C29 H29 117.9 . . ? C30 C29 H29 117.9 . . ? C25 C30 C29 123.2(7) . . ? C25 C30 H30 118.4 . . ? C29 C30 H30 118.4 . . ? C30' C29' C28 117.7(9) . . ? C30' C29' H29' 121.2 . . ? C28 C29' H29' 121.2 . . ? C25 C30' C29' 116.8(9) . . ? C25 C30' H30' 121.6 . . ? C29' C30' H30' 121.6 . . ? C36' C31 C32 104.1(7) . . ? C36' C31 C32' 122.2(5) . . ? C32 C31 C32' 34.2(4) . . ? C36' C31 C36 43.3(4) . . ? C32 C31 C36 115.8(4) . . ? C32' C31 C36 107.3(5) . . ? C36' C31 P2 117.4(3) . . ? C32 C31 P2 125.2(4) . . ? C32' C31 P2 120.2(4) . . ? C36 C31 P2 118.9(3) . . ? C31 C32 C33 122.4(7) . . ? C31 C32 H32 118.8 . . ? C33 C32 H32 118.8 . . ? C34 C33 C32 121.8(9) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? C33' C32' C31 118.1(8) . . ? C33' C32' H32' 121.0 . . ? C31 C32' H32' 121.0 . . ? C32' C33' C34 122.6(10) . . ? C32' C33' H33A 118.7 . . ? C34 C33' H33A 118.7 . . ? C33 C34 C33' 28.6(5) . . ? C33 C34 C35' 106.0(8) . . ? C33' C34 C35' 116.5(6) . . ? C33 C34 C35 121.5(7) . . ? C33' C34 C35 106.6(7) . . ? C35' C34 C35 48.9(4) . . ? C33 C34 H34 119.3 . . ? C33' C34 H34 127.3 . . ? C35' C34 H34 113.0 . . ? C35 C34 H34 119.3 . . ? C36 C35 C34 116.3(6) . . ? C36 C35 H35 121.8 . . ? C34 C35 H35 121.8 . . ? C35 C36 C31 120.3(6) . . ? C35 C36 H36 119.8 . . ? C31 C36 H36 119.8 . . ? C36' C35' C34 119.0(6) . . ? C36' C35' H35' 120.5 . . ? C34 C35' H35' 120.5 . . ? C31 C36' C35' 120.1(7) . . ? C31 C36' H36' 120.0 . . ? C35' C36' H36' 120.0 . . ? O2 C37 O1 124.7(3) . . ? O2 C37 C38 121.7(3) . . ? O1 C37 C38 113.5(3) . . ? O3 C38 C37 116.1(2) . . ? O3 C38 H38A 108.3 . . ? C37 C38 H38A 108.3 . . ? O3 C38 H38B 108.3 . . ? C37 C38 H38B 108.3 . . ? H38A C38 H38B 107.4 . . ? O3 C39 C40 111.6(7) . . ? O3 C39 C40' 104.7(10) . . ? C40 C39 C40' 7.0(14) . . ? O3 C39 H39A 110.8 . . ? C40 C39 H39A 106.3 . . ? C40' C39 H39A 110.8 . . ? O3 C39 H39B 110.8 . . ? C40 C39 H39B 108.3 . . ? C40' C39 H39B 110.8 . . ? H39A C39 H39B 108.9 . . ? C13 P1 C1 102.83(13) . . ? C13 P1 C7 104.84(13) . . ? C1 P1 C7 104.05(14) . . ? C13 P1 Cu1 117.93(10) . . ? C1 P1 Cu1 113.50(9) . . ? C7 P1 Cu1 112.28(10) . . ? C19 P2 C25 103.39(13) . . ? C19 P2 C31 103.54(12) . . ? C25 P2 C31 103.06(13) . . ? C19 P2 Cu1 115.06(10) . . ? C25 P2 Cu1 113.63(9) . . ? C31 P2 Cu1 116.52(10) . . ? O1 Cu1 P2 119.71(6) . . ? O1 Cu1 P1 109.31(6) . . ? P2 Cu1 P1 130.16(3) . . ? C37 O1 Cu1 99.32(17) . . ? C38 O3 C39 114.2(2) . . ? O4' C40' C39 118.7(15) . . ? O4' C40' H40A 107.6 . . ? C39 C40' H40A 107.6 . . ? O4' C40' H40B 107.6 . . ? C39 C40' H40B 107.6 . . ? H40A C40' H40B 107.1 . . ? C41' O4' C40' 120.2(12) . . ? O4' C41' C42' 117.2(17) . . ? O4' C41' H41A 108.0 . . ? C42' C41' H41A 108.0 . . ? O4' C41' H41B 108.0 . . ? C42' C41' H41B 108.0 . . ? H41A C41' H41B 107.2 . . ? O5' C42' C41' 102.2(14) . . ? O5' C42' H42A 111.3 . . ? C41' C42' H42A 111.3 . . ? O5' C42' H42B 111.3 . . ? C41' C42' H42B 111.3 . . ? H42A C42' H42B 109.2 . . ? C42' O5' C43' 100.0(19) . . ? O5' C43' H43A 109.5 . . ? O5' C43' H43B 109.5 . . ? H43A C43' H43B 109.5 . . ? O5' C43' H43C 109.5 . . ? H43A C43' H43C 109.5 . . ? H43B C43' H43C 109.5 . . ? O4 C40 C39 108.0(9) . . ? O4 C40 H40C 110.1 . . ? C39 C40 H40C 110.1 . . ? O4 C40 H40D 110.1 . . ? C39 C40 H40D 110.1 . . ? H40C C40 H40D 108.4 . . ? C40 O4 C41 125.2(7) . . ? O4 C41 C42 118.0(7) . . ? O4 C41 H41C 107.8 . . ? C42 C41 H41C 107.8 . . ? O4 C41 H41D 107.8 . . ? C42 C41 H41D 107.8 . . ? H41C C41 H41D 107.1 . . ? O5 C42 C41 109.3(6) . . ? O5 C42 H42C 109.8 . . ? C41 C42 H42C 109.8 . . ? O5 C42 H42D 109.8 . . ? C41 C42 H42D 109.8 . . ? H42C C42 H42D 108.3 . . ? C42 O5 C43 112.1(7) . . ? O5 C43 H43D 109.5 . . ? O5 C43 H43E 109.5 . . ? H43D C43 H43E 109.5 . . ? O5 C43 H43F 109.5 . . ? H43D C43 H43F 109.5 . . ? H43E C43 H43F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.3(5) . . . . ? P1 C1 C2 C3 -178.7(3) . . . . ? C1 C2 C3 C4 -0.8(5) . . . . ? C2 C3 C4 C5 -0.3(5) . . . . ? C3 C4 C5 C6 0.9(6) . . . . ? C2 C1 C6 C5 -0.7(5) . . . . ? P1 C1 C6 C5 179.3(3) . . . . ? C4 C5 C6 C1 -0.4(6) . . . . ? C12 C7 C8 C9 2.1(5) . . . . ? P1 C7 C8 C9 178.0(2) . . . . ? C7 C8 C9 C10 0.4(5) . . . . ? C8 C9 C10 C11 -2.8(6) . . . . ? C9 C10 C11 C12 2.6(8) . . . . ? C8 C7 C12 C11 -2.4(7) . . . . ? P1 C7 C12 C11 -178.0(4) . . . . ? C10 C11 C12 C7 0.1(9) . . . . ? C14' C13 C14 C15 -68.8(10) . . . . ? C18 C13 C14 C15 0.2(8) . . . . ? C18' C13 C14 C15 47.0(10) . . . . ? P1 C13 C14 C15 -178.4(4) . . . . ? C13 C14 C15 C16 0.1(9) . . . . ? C14' C13 C18 C17 46.4(12) . . . . ? C18' C13 C18 C17 -86.6(11) . . . . ? C14 C13 C18 C17 0.1(10) . . . . ? P1 C13 C18 C17 178.6(6) . . . . ? C16 C17 C18 C13 -0.6(14) . . . . ? C18 C13 C14' C15' -43(2) . . . . ? C18' C13 C14' C15' -6(3) . . . . ? C14 C13 C14' C15' 80.7(19) . . . . ? P1 C13 C14' C15' -172.5(15) . . . . ? C13 C14' C15' C16 -10(4) . . . . ? C14' C13 C18' C17' 6(2) . . . . ? C18 C13 C18' C17' 63.7(14) . . . . ? C14 C13 C18' C17' -47.7(16) . . . . ? P1 C13 C18' C17' 173.5(12) . . . . ? C16 C17' C18' C13 6(2) . . . . ? C14' C15' C16 C17 57(3) . . . . ? C14' C15' C16 C15 -69(2) . . . . ? C14' C15' C16 C17' 22(3) . . . . ? C18 C17 C16 C15' -49.6(13) . . . . ? C18 C17 C16 C15 1.0(13) . . . . ? C18 C17 C16 C17' 75.5(11) . . . . ? C14 C15 C16 C15' 68.3(11) . . . . ? C14 C15 C16 C17 -0.7(10) . . . . ? C14 C15 C16 C17' -40.6(10) . . . . ? C18' C17' C16 C15' -20(2) . . . . ? C18' C17' C16 C17 -82.9(17) . . . . ? C18' C17' C16 C15 38.4(17) . . . . ? C24 C19 C20 C21 -2.7(5) . . . . ? P2 C19 C20 C21 177.2(3) . . . . ? C19 C20 C21 C22 0.3(6) . . . . ? C20 C21 C22 C23 1.7(6) . . . . ? C21 C22 C23 C24 -1.4(7) . . . . ? C20 C19 C24 C23 3.0(6) . . . . ? P2 C19 C24 C23 -176.8(3) . . . . ? C22 C23 C24 C19 -1.0(7) . . . . ? C26' C25 C26 C27 -68.3(13) . . . . ? C30 C25 C26 C27 -4.6(10) . . . . ? C30' C25 C26 C27 30.5(16) . . . . ? P2 C25 C26 C27 -174.3(5) . . . . ? C25 C26 C27 C28 -3.2(10) . . . . ? C30 C25 C26' C27' -41(3) . . . . ? C26 C25 C26' C27' 86(3) . . . . ? C30' C25 C26' C27' -17(4) . . . . ? P2 C25 C26' C27' -176.2(17) . . . . ? C25 C26' C27' C28 -2(4) . . . . ? C26' C27' C28 C29 44(3) . . . . ? C26' C27' C28 C27 -85(3) . . . . ? C26' C27' C28 C29' 15(3) . . . . ? C26 C27 C28 C27' 71.3(14) . . . . ? C26 C27 C28 C29 11.0(13) . . . . ? C26 C27 C28 C29' -28.1(18) . . . . ? C27' C28 C29 C30 -44.1(18) . . . . ? C27 C28 C29 C30 -11.4(15) . . . . ? C29' C28 C29 C30 86.5(13) . . . . ? C26' C25 C30 C29 39.8(17) . . . . ? C26 C25 C30 C29 5.0(11) . . . . ? C30' C25 C30 C29 -95.4(18) . . . . ? P2 C25 C30 C29 174.2(6) . . . . ? C28 C29 C30 C25 3.4(14) . . . . ? C27' C28 C29' C30' -10(3) . . . . ? C29 C28 C29' C30' -67.4(15) . . . . ? C27 C28 C29' C30' 33(2) . . . . ? C26' C25 C30' C29' 19(3) . . . . ? C30 C25 C30' C29' 70.9(15) . . . . ? C26 C25 C30' C29' -25(2) . . . . ? P2 C25 C30' C29' 179.6(12) . . . . ? C28 C29' C30' C25 -6(2) . . . . ? C36' C31 C32 C33 42.9(14) . . . . ? C32' C31 C32 C33 -84.6(13) . . . . ? C36 C31 C32 C33 -1.7(16) . . . . ? P2 C31 C32 C33 -177.8(7) . . . . ? C31 C32 C33 C34 -7.6(17) . . . . ? C36' C31 C32' C33' 2.0(13) . . . . ? C32 C31 C32' C33' 67.4(10) . . . . ? C36 C31 C32' C33' -43.2(11) . . . . ? P2 C31 C32' C33' 176.8(6) . . . . ? C31 C32' C33' C34 5.6(14) . . . . ? C32 C33 C34 C33' 81.1(18) . . . . ? C32 C33 C34 C35' -35.1(14) . . . . ? C32 C33 C34 C35 16.1(17) . . . . ? C32' C33' C34 C33 -87.9(19) . . . . ? C32' C33' C34 C35' -13.5(14) . . . . ? C32' C33' C34 C35 38.3(12) . . . . ? C33 C34 C35 C36 -15.2(15) . . . . ? C33' C34 C35 C36 -42.2(11) . . . . ? C35' C34 C35 C36 68.8(8) . . . . ? C34 C35 C36 C31 5.8(12) . . . . ? C36' C31 C36 C35 -81.5(10) . . . . ? C32 C31 C36 C35 1.7(14) . . . . ? C32' C31 C36 C35 37.4(12) . . . . ? P2 C31 C36 C35 178.1(7) . . . . ? C33 C34 C35' C36' 42.8(12) . . . . ? C33' C34 C35' C36' 14.1(12) . . . . ? C35 C34 C35' C36' -75.2(7) . . . . ? C32 C31 C36' C35' -32.7(11) . . . . ? C32' C31 C36' C35' -0.9(12) . . . . ? C36 C31 C36' C35' 80.2(8) . . . . ? P2 C31 C36' C35' -175.8(5) . . . . ? C34 C35' C36' C31 -7.4(10) . . . . ? O2 C37 C38 O3 -1.4(4) . . . . ? O1 C37 C38 O3 -179.9(2) . . . . ? C14' C13 P1 C1 -26.7(13) . . . . ? C18 C13 P1 C1 -143.5(5) . . . . ? C18' C13 P1 C1 166.3(8) . . . . ? C14 C13 P1 C1 35.0(4) . . . . ? C14' C13 P1 C7 -135.2(13) . . . . ? C18 C13 P1 C7 108.0(5) . . . . ? C18' C13 P1 C7 57.8(8) . . . . ? C14 C13 P1 C7 -73.6(4) . . . . ? C14' C13 P1 Cu1 99.0(13) . . . . ? C18 C13 P1 Cu1 -17.8(5) . . . . ? C18' C13 P1 Cu1 -68.0(8) . . . . ? C14 C13 P1 Cu1 160.7(4) . . . . ? C6 C1 P1 C13 -95.3(3) . . . . ? C2 C1 P1 C13 84.7(2) . . . . ? C6 C1 P1 C7 13.8(3) . . . . ? C2 C1 P1 C7 -166.2(2) . . . . ? C6 C1 P1 Cu1 136.2(2) . . . . ? C2 C1 P1 Cu1 -43.8(2) . . . . ? C12 C7 P1 C13 3.4(4) . . . . ? C8 C7 P1 C13 -172.2(2) . . . . ? C12 C7 P1 C1 -104.2(4) . . . . ? C8 C7 P1 C1 80.2(3) . . . . ? C12 C7 P1 Cu1 132.6(3) . . . . ? C8 C7 P1 Cu1 -43.0(3) . . . . ? C20 C19 P2 C25 139.4(3) . . . . ? C24 C19 P2 C25 -40.7(3) . . . . ? C20 C19 P2 C31 -113.3(3) . . . . ? C24 C19 P2 C31 66.5(3) . . . . ? C20 C19 P2 Cu1 14.9(3) . . . . ? C24 C19 P2 Cu1 -165.2(3) . . . . ? C26' C25 P2 C19 -77(2) . . . . ? C30 C25 P2 C19 159.4(8) . . . . ? C26 C25 P2 C19 -31.7(5) . . . . ? C30' C25 P2 C19 123.4(16) . . . . ? C26' C25 P2 C31 175(2) . . . . ? C30 C25 P2 C31 51.8(8) . . . . ? C26 C25 P2 C31 -139.3(5) . . . . ? C30' C25 P2 C31 15.8(16) . . . . ? C26' C25 P2 Cu1 48(2) . . . . ? C30 C25 P2 Cu1 -75.2(8) . . . . ? C26 C25 P2 Cu1 93.7(5) . . . . ? C30' C25 P2 Cu1 -111.2(16) . . . . ? C36' C31 P2 C19 102.1(4) . . . . ? C32 C31 P2 C19 -32.4(12) . . . . ? C32' C31 P2 C19 -72.9(9) . . . . ? C36 C31 P2 C19 151.5(5) . . . . ? C36' C31 P2 C25 -150.4(4) . . . . ? C32 C31 P2 C25 75.0(12) . . . . ? C32' C31 P2 C25 34.6(9) . . . . ? C36 C31 P2 C25 -101.0(5) . . . . ? C36' C31 P2 Cu1 -25.3(4) . . . . ? C32 C31 P2 Cu1 -159.8(11) . . . . ? C32' C31 P2 Cu1 159.7(9) . . . . ? C36 C31 P2 Cu1 24.2(5) . . . . ? C19 P2 Cu1 O1 -138.08(12) . . . . ? C25 P2 Cu1 O1 103.00(13) . . . . ? C31 P2 Cu1 O1 -16.61(12) . . . . ? C19 P2 Cu1 P1 53.51(11) . . . . ? C25 P2 Cu1 P1 -65.40(12) . . . . ? C31 P2 Cu1 P1 174.99(10) . . . . ? C13 P1 Cu1 O1 -114.71(12) . . . . ? C1 P1 Cu1 O1 5.59(12) . . . . ? C7 P1 Cu1 O1 123.25(12) . . . . ? C13 P1 Cu1 P2 54.63(12) . . . . ? C1 P1 Cu1 P2 174.93(10) . . . . ? C7 P1 Cu1 P2 -67.41(11) . . . . ? O2 C37 O1 Cu1 -11.4(3) . . . . ? C38 C37 O1 Cu1 167.0(2) . . . . ? P2 Cu1 O1 C37 115.79(15) . . . . ? P1 Cu1 O1 C37 -73.57(16) . . . . ? C37 C38 O3 C39 75.8(3) . . . . ? C40 C39 O3 C38 162.1(7) . . . . ? C40' C39 O3 C38 163.4(11) . . . . ? O3 C39 C40' O4' 45(2) . . . . ? C40 C39 C40' O4' -145(16) . . . . ? C39 C40' O4' C41' 177.3(18) . . . . ? C40' O4' C41' C42' 110(2) . . . . ? O4' C41' C42' O5' 69(3) . . . . ? C41' C42' O5' C43' -174(3) . . . . ? O3 C39 C40 O4 74.3(12) . . . . ? C40' C39 C40 O4 64(13) . . . . ? C39 C40 O4 C41 -162.2(8) . . . . ? C40 O4 C41 C42 96.1(13) . . . . ? O4 C41 C42 O5 176.3(7) . . . . ? C41 C42 O5 C43 176.6(8) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 62.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.576 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.077 _database_code_depnum_ccdc_archive 'CCDC 932859'