#------------------------------------------------------------------------------ #$Date: 2024-07-05 21:00:14 +0300 (Fri, 05 Jul 2024) $ #$Revision: 293275 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159915.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7159915 loop_ _publ_author_name 'Alexeev, Michael S.' 'Strelkova, Tatiana V.' 'Ilyin, Michael M.' 'Nelyubina, Yulia V.' 'Bespalov, Ivan A.' 'Medvedev, Michael G.' 'Khrustalev, Victor N.' 'Kuznetsov, Nikolai Yu' _publ_section_title ; Amine adducts of triallylborane as highly reactive allylborating agents for Cu(I)-catalyzed allylation of chiral sulfinylimines. ; _journal_issue 23 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 4680 _journal_page_last 4696 _journal_paper_doi 10.1039/d4ob00291a _journal_volume 22 _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C40 H40 B Cu F2 O2 P2' _chemical_formula_sum 'C40 H40 B Cu F2 O2 P2' _chemical_formula_weight 727.02 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _audit_update_record ; 2023-09-29 deposited with the CCDC. 2024-04-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.02359(16) _cell_length_b 9.06591(6) _cell_length_c 18.14329(10) _cell_measurement_reflns_used 26871 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.426 _cell_measurement_theta_min 4.688 _cell_volume 3622.56(4) _computing_cell_refinement 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2015)' _computing_publication_material 'SHELXTL (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\f and \w' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_unetI/netI 0.0242 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 30742 _diffrn_reflns_point_group_measured_fraction_full 0.713 _diffrn_reflns_point_group_measured_fraction_max 0.695 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.884 _diffrn_reflns_theta_min 4.014 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.043 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.675 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.333 _exptl_crystal_description prism _exptl_crystal_F_000 1512 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.300 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.049 _refine_ls_abs_structure_details ; Flack x determined using 1414 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.001(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 435 _refine_ls_number_reflns 5494 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0278 _refine_ls_R_factor_gt 0.0275 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+1.2008P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0738 _refine_ls_wR_factor_ref 0.0741 _reflns_Friedel_coverage 0.358 _reflns_Friedel_fraction_full 0.404 _reflns_Friedel_fraction_max 0.379 _reflns_number_gt 5437 _reflns_number_total 5494 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00291a3.cif _cod_data_source_block NK1 _cod_depositor_comments 'Adding full bibliography for 7159912--7159916.cif.' _cod_database_code 7159915 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.579 _shelx_estimated_absorpt_t_max 0.662 _shelxl_version_number 2013-4 _shelx_res_file ; TITL NK1 in Pca2(1) CELL 1.54184 22.02359 9.06591 18.14329 90.0000 90.0000 90.0000 ZERR 4.00 0.00016 0.00006 0.00010 0.0000 0.0000 0.0000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, -Y, +Z SYMM 0.5-X, +Y, 0.5+Z SFAC C H B Cu F O P UNIT 160 160 4 4 8 8 8 TEMP -173.0 SIZE 0.22 0.24 0.30 L.S. 12 BOND $H ACTA CONF WGHT 0.047500 1.200800 FVAR 4.15166 CU1 4 0.589624 0.260121 0.498660 11.00000 0.01337 0.01816 = 0.01543 -0.00208 -0.00029 0.00004 P1 7 0.659223 0.240578 0.410085 11.00000 0.01515 0.01387 = 0.01285 -0.00027 -0.00028 0.00127 P2 7 0.615865 0.335700 0.611417 11.00000 0.01405 0.01533 = 0.01327 -0.00073 0.00104 -0.00031 F1 5 0.438128 0.161568 0.412934 11.00000 0.02912 0.03708 = 0.02859 -0.00563 -0.00811 -0.00616 F2 5 0.425126 0.222854 0.533084 11.00000 0.02339 0.02997 = 0.03346 -0.00788 0.00648 -0.00524 O1 6 0.516964 0.108347 0.496637 11.00000 0.01902 0.01567 = 0.03998 0.00199 -0.00399 -0.00305 O2 6 0.501903 0.346536 0.464775 11.00000 0.01580 0.01842 = 0.03455 0.00236 -0.00450 0.00156 C1 1 0.640329 0.131523 0.328072 11.00000 0.02078 0.01444 = 0.01561 0.00205 -0.00286 0.00117 C2 1 0.681203 0.109759 0.270499 11.00000 0.02253 0.02109 = 0.01877 0.00081 -0.00110 -0.00132 AFIX 43 H2 2 0.721242 0.148095 0.274036 11.00000 -1.20000 AFIX 0 C3 1 0.663721 0.032282 0.207931 11.00000 0.02890 0.02610 = 0.01581 -0.00044 0.00119 0.00097 AFIX 43 H3 2 0.691684 0.018613 0.168652 11.00000 -1.20000 AFIX 0 C4 1 0.605166 -0.025474 0.202697 11.00000 0.03250 0.02067 = 0.01709 -0.00313 -0.00490 0.00107 AFIX 43 H4 2 0.593339 -0.079220 0.160102 11.00000 -1.20000 AFIX 0 C5 1 0.564271 -0.004220 0.259838 11.00000 0.02349 0.02029 = 0.02559 -0.00100 -0.00604 -0.00114 AFIX 43 H5 2 0.524315 -0.043041 0.256222 11.00000 -1.20000 AFIX 0 C6 1 0.581587 0.073817 0.322470 11.00000 0.01982 0.01801 = 0.02113 -0.00008 0.00033 0.00084 AFIX 43 H6 2 0.553446 0.087939 0.361521 11.00000 -1.20000 AFIX 0 C7 1 0.683176 0.418589 0.372061 11.00000 0.02885 0.01493 = 0.01311 -0.00096 -0.00375 0.00389 C8 1 0.742597 0.447158 0.347783 11.00000 0.03224 0.01953 = 0.02292 0.00103 0.00109 -0.00586 AFIX 43 H8 2 0.772585 0.372083 0.350838 11.00000 -1.20000 AFIX 0 C9 1 0.757796 0.585007 0.319247 11.00000 0.04880 0.02456 = 0.02833 0.00065 0.00146 -0.01193 AFIX 43 H9 2 0.798083 0.604090 0.303148 11.00000 -1.20000 AFIX 0 C10 1 0.714096 0.693710 0.314461 11.00000 0.06901 0.01611 = 0.02438 0.00318 -0.00297 -0.00601 AFIX 43 H10 2 0.724397 0.787497 0.294736 11.00000 -1.20000 AFIX 0 C11 1 0.655508 0.667164 0.338132 11.00000 0.05776 0.01939 = 0.02840 -0.00164 -0.01063 0.01436 AFIX 43 H11 2 0.625773 0.742752 0.334629 11.00000 -1.20000 AFIX 0 C12 1 0.639840 0.530451 0.367044 11.00000 0.03700 0.02131 = 0.02411 -0.00024 -0.00617 0.00879 AFIX 43 H12 2 0.599506 0.513068 0.383447 11.00000 -1.20000 AFIX 0 C13 1 0.730290 0.161962 0.443310 11.00000 0.01617 0.01785 = 0.01331 0.00325 0.00282 0.00150 C14 1 0.767899 0.248526 0.488187 11.00000 0.02052 0.02355 = 0.01939 -0.00383 -0.00171 0.00343 AFIX 43 H14 2 0.757517 0.348405 0.497782 11.00000 -1.20000 AFIX 0 C15 1 0.820254 0.188920 0.518672 11.00000 0.01908 0.03766 = 0.02264 -0.00282 -0.00412 0.00177 AFIX 43 H15 2 0.845521 0.248029 0.549145 11.00000 -1.20000 AFIX 0 C16 1 0.835787 0.043020 0.504720 11.00000 0.01800 0.03647 = 0.02239 0.00503 -0.00122 0.00920 AFIX 43 H16 2 0.871693 0.002477 0.525494 11.00000 -1.20000 AFIX 0 C17 1 0.798997 -0.042776 0.460683 11.00000 0.02464 0.02159 = 0.02462 0.00664 0.00705 0.00652 AFIX 43 H17 2 0.809967 -0.142149 0.450747 11.00000 -1.20000 AFIX 0 C18 1 0.745927 0.014902 0.430649 11.00000 0.02025 0.01747 = 0.01982 0.00289 0.00244 0.00011 AFIX 43 H18 2 0.720296 -0.045897 0.401483 11.00000 -1.20000 AFIX 0 C19 1 0.683209 0.451346 0.611032 11.00000 0.01795 0.01947 = 0.01823 -0.00353 0.00398 -0.00221 C20 1 0.735177 0.418720 0.651294 11.00000 0.02167 0.03284 = 0.02152 -0.00218 -0.00207 -0.00772 AFIX 43 H20 2 0.734978 0.338521 0.684994 11.00000 -1.20000 AFIX 0 C21 1 0.787455 0.502837 0.642510 11.00000 0.02461 0.05298 = 0.03521 -0.01005 -0.00133 -0.01475 AFIX 43 H21 2 0.823084 0.478837 0.669481 11.00000 -1.20000 AFIX 0 C22 1 0.787661 0.622553 0.594097 11.00000 0.03567 0.03974 = 0.04526 -0.01068 0.01564 -0.02292 AFIX 43 H22 2 0.823324 0.680233 0.588018 11.00000 -1.20000 AFIX 0 C23 1 0.735363 0.656694 0.554899 11.00000 0.04210 0.02292 = 0.04557 -0.00020 0.01872 -0.00772 AFIX 43 H23 2 0.735018 0.739396 0.522747 11.00000 -1.20000 AFIX 0 C24 1 0.683690 0.570869 0.562402 11.00000 0.02695 0.01986 = 0.03129 0.00125 0.00819 0.00054 AFIX 43 H24 2 0.648447 0.593354 0.534380 11.00000 -1.20000 AFIX 0 C25 1 0.632506 0.187863 0.676984 11.00000 0.01667 0.01759 = 0.02042 0.00003 -0.00100 -0.00178 C26 1 0.613274 0.191766 0.750018 11.00000 0.02750 0.02383 = 0.01945 0.00339 0.00326 0.00530 AFIX 43 H26 2 0.593566 0.277417 0.768394 11.00000 -1.20000 AFIX 0 C27 1 0.622547 0.071931 0.796368 11.00000 0.03260 0.03352 = 0.02214 0.00538 0.00272 0.00287 AFIX 43 H27 2 0.608985 0.075593 0.846039 11.00000 -1.20000 AFIX 0 C28 1 0.651727 -0.053463 0.769939 11.00000 0.03241 0.02268 = 0.02974 0.00900 -0.00741 0.00042 AFIX 43 H28 2 0.657306 -0.136535 0.801128 11.00000 -1.20000 AFIX 0 C29 1 0.672617 -0.056647 0.697912 11.00000 0.03033 0.02125 = 0.03003 -0.00227 -0.00433 0.00444 AFIX 43 H29 2 0.693718 -0.141018 0.680355 11.00000 -1.20000 AFIX 0 C30 1 0.662980 0.062502 0.651105 11.00000 0.02382 0.02158 = 0.02024 -0.00272 -0.00160 0.00295 AFIX 43 H30 2 0.677041 0.058907 0.601637 11.00000 -1.20000 AFIX 0 C31 1 0.558614 0.445259 0.658628 11.00000 0.01662 0.02091 = 0.01743 0.00155 0.00062 0.00219 C32 1 0.500699 0.382755 0.662919 11.00000 0.01937 0.02808 = 0.02333 -0.00338 0.00095 0.00167 AFIX 43 H32 2 0.493226 0.288600 0.641804 11.00000 -1.20000 AFIX 0 C33 1 0.454233 0.458013 0.697925 11.00000 0.01856 0.03827 = 0.03295 -0.00133 0.00210 0.00405 AFIX 43 H33 2 0.415165 0.414263 0.701761 11.00000 -1.20000 AFIX 0 C34 1 0.464397 0.596668 0.727369 11.00000 0.02997 0.03670 = 0.04436 -0.00816 0.01306 0.01257 AFIX 43 H34 2 0.431962 0.649333 0.749708 11.00000 -1.20000 AFIX 0 C35 1 0.521985 0.658903 0.724286 11.00000 0.03609 0.02566 = 0.04718 -0.01057 0.01172 0.00510 AFIX 43 H35 2 0.529030 0.753297 0.745353 11.00000 -1.20000 AFIX 0 C36 1 0.569449 0.583202 0.690366 11.00000 0.02406 0.02201 = 0.03362 -0.00759 0.00722 0.00122 AFIX 43 H36 2 0.608955 0.625160 0.688831 11.00000 -1.20000 AFIX 0 C37 1 0.472700 0.485849 0.472960 11.00000 0.03280 0.02327 = 0.03781 0.00222 -0.00487 0.00550 AFIX 23 H37A 2 0.504026 0.563687 0.477289 11.00000 -1.20000 H37B 2 0.448804 0.485518 0.519177 11.00000 -1.20000 AFIX 0 C38 1 0.431808 0.522073 0.410403 11.00000 0.11398 0.07527 = 0.05426 -0.01079 -0.03138 0.06658 AFIX 137 H38A 2 0.412121 0.617266 0.419562 11.00000 -1.50000 H38B 2 0.400794 0.445159 0.405588 11.00000 -1.50000 H38C 2 0.455535 0.527688 0.364795 11.00000 -1.50000 AFIX 0 C39 1 0.506369 -0.042129 0.506297 11.00000 0.02879 0.02099 = 0.08091 0.01095 -0.00020 -0.00297 AFIX 23 H39A 2 0.483725 -0.080517 0.463240 11.00000 -1.20000 H39B 2 0.480846 -0.056858 0.550607 11.00000 -1.20000 AFIX 0 C40 1 0.563963 -0.127025 0.514834 11.00000 0.03555 0.02206 = 0.06814 0.00321 -0.01032 0.00269 AFIX 137 H40A 2 0.585874 -0.091600 0.558387 11.00000 -1.50000 H40B 2 0.589269 -0.113226 0.470943 11.00000 -1.50000 H40C 2 0.554583 -0.232021 0.520781 11.00000 -1.50000 AFIX 0 B1 3 0.468180 0.209859 0.476364 11.00000 0.01807 0.02206 = 0.02549 -0.00311 -0.00298 -0.00305 HKLF 4 REM NK1 in Pca2(1) REM R1 = 0.0275 for 5437 Fo > 4sig(Fo) and 0.0278 for all 5494 data REM 435 parameters refined using 1 restraints END WGHT 0.0475 1.2008 REM Highest difference peak 0.300, deepest hole -0.424, 1-sigma level 0.049 Q1 1 0.5890 0.4074 0.4986 11.00000 0.05 0.30 Q2 1 0.7068 0.1951 0.4279 11.00000 0.05 0.26 Q3 1 0.6141 0.6512 0.3484 11.00000 0.05 0.24 Q4 1 0.7233 0.6164 0.3255 11.00000 0.05 0.24 Q5 1 0.6113 0.2839 0.4395 11.00000 0.05 0.24 Q6 1 0.5883 0.1075 0.4970 11.00000 0.05 0.23 Q7 1 0.5403 0.3203 0.4770 11.00000 0.05 0.22 Q8 1 0.5209 -0.0189 0.5467 11.00000 0.05 0.22 Q9 1 0.5359 0.2527 0.4964 11.00000 0.05 0.22 Q10 1 0.6009 0.2588 0.5584 11.00000 0.05 0.21 Q11 1 0.6431 0.2486 0.4702 11.00000 0.05 0.21 Q12 1 0.6763 0.7008 0.3166 11.00000 0.05 0.20 Q13 1 0.6206 0.3197 0.5530 11.00000 0.05 0.19 Q14 1 0.4217 0.6406 0.4138 11.00000 0.05 0.19 Q15 1 0.5794 0.4347 0.6079 11.00000 0.05 0.19 Q16 1 0.6190 0.4957 0.6098 11.00000 0.05 0.18 Q17 1 0.4405 0.0811 0.4371 11.00000 0.05 0.18 Q18 1 0.3805 0.4564 0.4407 11.00000 0.05 0.18 Q19 1 0.5396 0.3209 0.5235 11.00000 0.05 0.17 Q20 1 0.6153 0.1930 0.7093 11.00000 0.05 0.17 ; _shelx_res_checksum 36942 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.58962(2) 0.26012(3) 0.49866(2) 0.01565(9) Uani 1 1 d . . . . . P1 P 0.65922(3) 0.24058(5) 0.41009(4) 0.01396(12) Uani 1 1 d . . . . . P2 P 0.61586(2) 0.33570(5) 0.61142(3) 0.01422(11) Uani 1 1 d . . . . . F1 F 0.43813(8) 0.16157(18) 0.41293(10) 0.0316(4) Uani 1 1 d . . . . . F2 F 0.42513(8) 0.22285(17) 0.53308(11) 0.0289(3) Uani 1 1 d . . . . . O1 O 0.51696(8) 0.10835(16) 0.49664(13) 0.0249(4) Uani 1 1 d . . . . . O2 O 0.50190(8) 0.34654(18) 0.46477(12) 0.0229(4) Uani 1 1 d . . . . . C1 C 0.64033(11) 0.1315(2) 0.32807(14) 0.0169(4) Uani 1 1 d . . . . . C2 C 0.68120(12) 0.1098(3) 0.27050(15) 0.0208(5) Uani 1 1 d . . . . . H2 H 0.7212 0.1481 0.2740 0.025 Uiso 1 1 calc R U . . . C3 C 0.66372(13) 0.0323(3) 0.20793(15) 0.0236(5) Uani 1 1 d . . . . . H3 H 0.6917 0.0186 0.1687 0.028 Uiso 1 1 calc R U . . . C4 C 0.60517(13) -0.0255(3) 0.20270(15) 0.0234(5) Uani 1 1 d . . . . . H4 H 0.5933 -0.0792 0.1601 0.028 Uiso 1 1 calc R U . . . C5 C 0.56427(12) -0.0042(3) 0.25984(15) 0.0231(5) Uani 1 1 d . . . . . H5 H 0.5243 -0.0430 0.2562 0.028 Uiso 1 1 calc R U . . . C6 C 0.58159(11) 0.0738(2) 0.32247(15) 0.0197(5) Uani 1 1 d . . . . . H6 H 0.5534 0.0879 0.3615 0.024 Uiso 1 1 calc R U . . . C7 C 0.68318(11) 0.4186(2) 0.37206(14) 0.0190(5) Uani 1 1 d . . . . . C8 C 0.74260(13) 0.4472(3) 0.34778(15) 0.0249(5) Uani 1 1 d . . . . . H8 H 0.7726 0.3721 0.3508 0.030 Uiso 1 1 calc R U . . . C9 C 0.75780(16) 0.5850(3) 0.31925(18) 0.0339(7) Uani 1 1 d . . . . . H9 H 0.7981 0.6041 0.3031 0.041 Uiso 1 1 calc R U . . . C10 C 0.71410(17) 0.6937(3) 0.31446(17) 0.0365(7) Uani 1 1 d . . . . . H10 H 0.7244 0.7875 0.2947 0.044 Uiso 1 1 calc R U . . . C11 C 0.65551(17) 0.6672(3) 0.33813(18) 0.0352(7) Uani 1 1 d . . . . . H11 H 0.6258 0.7428 0.3346 0.042 Uiso 1 1 calc R U . . . C12 C 0.63984(14) 0.5305(3) 0.36704(16) 0.0275(6) Uani 1 1 d . . . . . H12 H 0.5995 0.5131 0.3834 0.033 Uiso 1 1 calc R U . . . C13 C 0.73029(11) 0.1620(2) 0.44331(13) 0.0158(4) Uani 1 1 d . . . . . C14 C 0.76790(12) 0.2485(2) 0.48819(16) 0.0212(5) Uani 1 1 d . . . . . H14 H 0.7575 0.3484 0.4978 0.025 Uiso 1 1 calc R U . . . C15 C 0.82025(12) 0.1889(3) 0.51867(16) 0.0265(5) Uani 1 1 d . . . . . H15 H 0.8455 0.2480 0.5491 0.032 Uiso 1 1 calc R U . . . C16 C 0.83579(11) 0.0430(3) 0.50472(16) 0.0256(5) Uani 1 1 d . . . . . H16 H 0.8717 0.0025 0.5255 0.031 Uiso 1 1 calc R U . . . C17 C 0.79900(12) -0.0428(3) 0.46068(15) 0.0236(5) Uani 1 1 d . . . . . H17 H 0.8100 -0.1421 0.4507 0.028 Uiso 1 1 calc R U . . . C18 C 0.74593(11) 0.0149(2) 0.43065(14) 0.0192(5) Uani 1 1 d . . . . . H18 H 0.7203 -0.0459 0.4015 0.023 Uiso 1 1 calc R U . . . C19 C 0.68321(10) 0.4513(2) 0.61103(15) 0.0185(4) Uani 1 1 d . . . . . C20 C 0.73518(12) 0.4187(3) 0.65129(16) 0.0253(5) Uani 1 1 d . . . . . H20 H 0.7350 0.3385 0.6850 0.030 Uiso 1 1 calc R U . . . C21 C 0.78746(14) 0.5028(4) 0.64251(19) 0.0376(7) Uani 1 1 d . . . . . H21 H 0.8231 0.4788 0.6695 0.045 Uiso 1 1 calc R U . . . C22 C 0.78766(15) 0.6226(3) 0.5941(2) 0.0402(8) Uani 1 1 d . . . . . H22 H 0.8233 0.6802 0.5880 0.048 Uiso 1 1 calc R U . . . C23 C 0.73536(15) 0.6567(3) 0.5549(2) 0.0369(7) Uani 1 1 d . . . . . H23 H 0.7350 0.7394 0.5227 0.044 Uiso 1 1 calc R U . . . C24 C 0.68369(13) 0.5709(3) 0.56240(17) 0.0260(6) Uani 1 1 d . . . . . H24 H 0.6484 0.5934 0.5344 0.031 Uiso 1 1 calc R U . . . C25 C 0.63251(11) 0.1879(2) 0.67698(14) 0.0182(5) Uani 1 1 d . . . . . C26 C 0.61327(12) 0.1918(3) 0.75002(15) 0.0236(5) Uani 1 1 d . . . . . H26 H 0.5936 0.2774 0.7684 0.028 Uiso 1 1 calc R U . . . C27 C 0.62255(14) 0.0719(3) 0.79637(17) 0.0294(6) Uani 1 1 d . . . . . H27 H 0.6090 0.0756 0.8460 0.035 Uiso 1 1 calc R U . . . C28 C 0.65173(13) -0.0535(3) 0.76994(18) 0.0283(6) Uani 1 1 d . . . . . H28 H 0.6573 -0.1365 0.8011 0.034 Uiso 1 1 calc R U . . . C29 C 0.67262(13) -0.0566(3) 0.69791(17) 0.0272(6) Uani 1 1 d . . . . . H29 H 0.6937 -0.1410 0.6804 0.033 Uiso 1 1 calc R U . . . C30 C 0.66298(11) 0.0625(3) 0.65111(15) 0.0219(5) Uani 1 1 d . . . . . H30 H 0.6770 0.0589 0.6016 0.026 Uiso 1 1 calc R U . . . C31 C 0.55861(11) 0.4453(2) 0.65863(14) 0.0183(4) Uani 1 1 d . . . . . C32 C 0.50070(11) 0.3828(3) 0.66292(16) 0.0236(5) Uani 1 1 d . . . . . H32 H 0.4932 0.2886 0.6418 0.028 Uiso 1 1 calc R U . . . C33 C 0.45423(13) 0.4580(3) 0.69793(18) 0.0299(6) Uani 1 1 d . . . . . H33 H 0.4152 0.4143 0.7018 0.036 Uiso 1 1 calc R U . . . C34 C 0.46440(14) 0.5967(3) 0.7274(2) 0.0370(7) Uani 1 1 d . . . . . H34 H 0.4320 0.6493 0.7497 0.044 Uiso 1 1 calc R U . . . C35 C 0.52198(15) 0.6589(3) 0.7243(2) 0.0363(7) Uani 1 1 d . . . . . H35 H 0.5290 0.7533 0.7454 0.044 Uiso 1 1 calc R U . . . C36 C 0.56945(13) 0.5832(3) 0.69037(17) 0.0266(5) Uani 1 1 d . . . . . H36 H 0.6090 0.6252 0.6888 0.032 Uiso 1 1 calc R U . . . C37 C 0.47270(14) 0.4858(3) 0.47296(18) 0.0313(6) Uani 1 1 d . . . . . H37A H 0.5040 0.5637 0.4773 0.038 Uiso 1 1 calc R U . . . H37B H 0.4488 0.4855 0.5192 0.038 Uiso 1 1 calc R U . . . C38 C 0.4318(3) 0.5221(6) 0.4104(3) 0.0812(18) Uani 1 1 d . . . . . H38A H 0.4121 0.6173 0.4196 0.122 Uiso 1 1 calc R U . . . H38B H 0.4008 0.4452 0.4056 0.122 Uiso 1 1 calc R U . . . H38C H 0.4555 0.5277 0.3648 0.122 Uiso 1 1 calc R U . . . C39 C 0.50637(14) -0.0421(3) 0.5063(3) 0.0436(9) Uani 1 1 d . . . . . H39A H 0.4837 -0.0805 0.4632 0.052 Uiso 1 1 calc R U . . . H39B H 0.4808 -0.0569 0.5506 0.052 Uiso 1 1 calc R U . . . C40 C 0.56396(15) -0.1270(3) 0.5148(2) 0.0419(9) Uani 1 1 d . . . . . H40A H 0.5859 -0.0916 0.5584 0.063 Uiso 1 1 calc R U . . . H40B H 0.5893 -0.1132 0.4709 0.063 Uiso 1 1 calc R U . . . H40C H 0.5546 -0.2320 0.5208 0.063 Uiso 1 1 calc R U . . . B1 B 0.46818(12) 0.2099(3) 0.47636(17) 0.0219(5) Uani 1 1 d . . . . . 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 0.01337(16) 0.01816(15) 0.01543(17) -0.00208(14) -0.00029(14) 0.00004(11) P1 0.0152(3) 0.0139(2) 0.0129(3) -0.0003(2) -0.0003(2) 0.00127(17) P2 0.0141(2) 0.0153(2) 0.0133(2) -0.0007(2) 0.0010(2) -0.00031(18) F1 0.0291(8) 0.0371(8) 0.0286(9) -0.0056(7) -0.0081(8) -0.0062(6) F2 0.0234(8) 0.0300(7) 0.0335(9) -0.0079(7) 0.0065(7) -0.0052(6) O1 0.0190(8) 0.0157(7) 0.0400(11) 0.0020(8) -0.0040(9) -0.0030(6) O2 0.0158(8) 0.0184(7) 0.0346(11) 0.0024(7) -0.0045(8) 0.0016(6) C1 0.0208(11) 0.0144(9) 0.0156(11) 0.0021(9) -0.0029(9) 0.0012(8) C2 0.0225(11) 0.0211(10) 0.0188(12) 0.0008(9) -0.0011(10) -0.0013(9) C3 0.0289(13) 0.0261(11) 0.0158(12) -0.0004(10) 0.0012(10) 0.0010(10) C4 0.0325(13) 0.0207(10) 0.0171(12) -0.0031(9) -0.0049(11) 0.0011(10) C5 0.0235(12) 0.0203(10) 0.0256(13) -0.0010(10) -0.0060(11) -0.0011(9) C6 0.0198(11) 0.0180(10) 0.0211(12) -0.0001(9) 0.0003(10) 0.0008(8) C7 0.0289(12) 0.0149(9) 0.0131(11) -0.0010(8) -0.0038(10) 0.0039(9) C8 0.0322(14) 0.0195(10) 0.0229(13) 0.0010(9) 0.0011(11) -0.0059(10) C9 0.0488(18) 0.0246(11) 0.0283(15) 0.0007(11) 0.0015(13) -0.0119(12) C10 0.069(2) 0.0161(10) 0.0244(14) 0.0032(10) -0.0030(15) -0.0060(12) C11 0.058(2) 0.0194(11) 0.0284(15) -0.0016(10) -0.0106(14) 0.0144(12) C12 0.0370(14) 0.0213(10) 0.0241(13) -0.0002(10) -0.0062(12) 0.0088(10) C13 0.0162(10) 0.0179(10) 0.0133(10) 0.0033(8) 0.0028(9) 0.0015(8) C14 0.0205(11) 0.0236(10) 0.0194(14) -0.0038(9) -0.0017(11) 0.0034(8) C15 0.0191(12) 0.0377(13) 0.0226(13) -0.0028(11) -0.0041(10) 0.0018(10) C16 0.0180(11) 0.0365(12) 0.0224(13) 0.0050(11) -0.0012(10) 0.0092(9) C17 0.0246(12) 0.0216(10) 0.0246(13) 0.0066(9) 0.0070(10) 0.0065(9) C18 0.0202(11) 0.0175(9) 0.0198(12) 0.0029(9) 0.0024(10) 0.0001(8) C19 0.0180(11) 0.0195(9) 0.0182(11) -0.0035(10) 0.0040(10) -0.0022(8) C20 0.0217(12) 0.0328(12) 0.0215(13) -0.0022(11) -0.0021(10) -0.0077(10) C21 0.0246(13) 0.0530(17) 0.0352(15) -0.0101(15) -0.0013(13) -0.0148(13) C22 0.0357(15) 0.0397(15) 0.045(2) -0.0107(14) 0.0156(14) -0.0229(13) C23 0.0421(17) 0.0229(12) 0.0456(19) -0.0002(12) 0.0187(15) -0.0077(11) C24 0.0270(13) 0.0199(10) 0.0313(14) 0.0013(11) 0.0082(11) 0.0005(9) C25 0.0167(10) 0.0176(10) 0.0204(12) 0.0000(9) -0.0010(9) -0.0018(8) C26 0.0275(13) 0.0238(11) 0.0195(12) 0.0034(10) 0.0033(10) 0.0053(9) C27 0.0326(14) 0.0335(13) 0.0221(13) 0.0054(12) 0.0027(11) 0.0029(11) C28 0.0324(14) 0.0227(11) 0.0297(14) 0.0090(10) -0.0074(12) 0.0004(10) C29 0.0303(13) 0.0213(11) 0.0300(15) -0.0023(11) -0.0043(12) 0.0044(10) C30 0.0238(12) 0.0216(10) 0.0202(13) -0.0027(10) -0.0016(10) 0.0029(9) C31 0.0166(10) 0.0209(10) 0.0174(11) 0.0015(9) 0.0006(9) 0.0022(8) C32 0.0194(11) 0.0281(11) 0.0233(13) -0.0034(10) 0.0010(10) 0.0017(9) C33 0.0186(12) 0.0383(14) 0.0330(15) -0.0013(12) 0.0021(11) 0.0040(10) C34 0.0300(15) 0.0367(14) 0.0444(18) -0.0082(14) 0.0131(14) 0.0126(12) C35 0.0361(15) 0.0257(11) 0.0472(19) -0.0106(12) 0.0117(15) 0.0051(11) C36 0.0241(12) 0.0220(11) 0.0336(15) -0.0076(11) 0.0072(11) 0.0012(9) C37 0.0328(14) 0.0233(11) 0.0378(16) 0.0022(11) -0.0049(13) 0.0055(10) C38 0.114(4) 0.075(3) 0.054(3) -0.011(2) -0.031(3) 0.067(3) C39 0.0288(14) 0.0210(12) 0.081(3) 0.0110(15) -0.0002(17) -0.0030(10) C40 0.0355(16) 0.0221(11) 0.068(3) 0.0032(14) -0.0103(16) 0.0027(11) B1 0.0181(12) 0.0221(11) 0.0255(15) -0.0031(11) -0.0030(11) -0.0030(10) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 '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' F F 0.0727 0.0534 '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' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Cu1 O2 63.65(6) . . ? O1 Cu1 P1 117.21(6) . . ? O2 Cu1 P1 115.86(6) . . ? O1 Cu1 P2 114.33(7) . . ? O2 Cu1 P2 112.24(6) . . ? P1 Cu1 P2 120.47(2) . . ? C13 P1 C7 102.81(11) . . ? C13 P1 C1 104.62(11) . . ? C7 P1 C1 103.57(11) . . ? C13 P1 Cu1 112.54(8) . . ? C7 P1 Cu1 113.55(8) . . ? C1 P1 Cu1 118.16(8) . . ? C19 P2 C31 104.63(11) . . ? C19 P2 C25 105.18(11) . . ? C31 P2 C25 103.46(11) . . ? C19 P2 Cu1 112.63(9) . . ? C31 P2 Cu1 114.80(8) . . ? C25 P2 Cu1 115.01(8) . . ? C39 O1 B1 121.6(2) . . ? C39 O1 Cu1 139.65(17) . . ? B1 O1 Cu1 98.70(13) . . ? C37 O2 B1 120.5(2) . . ? C37 O2 Cu1 133.72(16) . . ? B1 O2 Cu1 96.06(14) . . ? C2 C1 C6 119.3(2) . . ? C2 C1 P1 122.55(18) . . ? C6 C1 P1 118.05(19) . . ? C3 C2 C1 120.3(2) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 120.1(3) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 119.8(2) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.2(2) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C5 C6 C1 120.2(2) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C12 C7 C8 118.9(2) . . ? C12 C7 P1 117.9(2) . . ? C8 C7 P1 123.26(18) . . ? C9 C8 C7 120.4(3) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 119.7(3) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 120.5(2) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 120.3(3) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C11 C12 C7 120.2(3) . . ? C11 C12 H12 119.9 . . ? C7 C12 H12 119.9 . . ? C18 C13 C14 119.0(2) . . ? C18 C13 P1 122.07(19) . . ? C14 C13 P1 118.73(17) . . ? C15 C14 C13 120.3(2) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 120.2(2) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 119.9(2) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 120.6(2) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 120.1(2) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? C20 C19 C24 119.4(2) . . ? C20 C19 P2 123.21(19) . . ? C24 C19 P2 117.1(2) . . ? C19 C20 C21 120.3(3) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C20 C21 C22 120.1(3) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 119.5(3) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.4(3) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C19 120.3(3) . . ? C23 C24 H24 119.9 . . ? C19 C24 H24 119.9 . . ? C26 C25 C30 119.1(2) . . ? C26 C25 P2 122.66(18) . . ? C30 C25 P2 118.2(2) . . ? C27 C26 C25 120.8(2) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C26 C27 C28 119.9(3) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C29 C28 C27 119.7(2) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 120.6(2) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 119.9(3) . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C36 C31 C32 119.7(2) . . ? C36 C31 P2 124.35(19) . . ? C32 C31 P2 115.93(18) . . ? C33 C32 C31 120.0(2) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.3(3) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 120.1(3) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 120.2(3) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 119.6(3) . . ? C35 C36 H36 120.2 . . ? C31 C36 H36 120.2 . . ? O2 C37 C38 112.9(3) . . ? O2 C37 H37A 109.0 . . ? C38 C37 H37A 109.0 . . ? O2 C37 H37B 109.0 . . ? C38 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O1 C39 C40 112.0(2) . . ? O1 C39 H39A 109.2 . . ? C40 C39 H39A 109.2 . . ? O1 C39 H39B 109.2 . . ? C40 C39 H39B 109.2 . . ? H39A C39 H39B 107.9 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? F1 B1 F2 108.1(2) . . ? F1 B1 O2 112.8(2) . . ? F2 B1 O2 112.2(2) . . ? F1 B1 O1 111.0(2) . . ? F2 B1 O1 111.4(2) . . ? O2 B1 O1 101.34(19) . . ? 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 Cu1 O1 2.1108(16) . ? Cu1 O2 2.1735(17) . ? Cu1 P1 2.2279(7) . ? Cu1 P2 2.2336(7) . ? P1 C13 1.822(2) . ? P1 C7 1.833(2) . ? P1 C1 1.834(3) . ? P2 C19 1.816(2) . ? P2 C31 1.819(2) . ? P2 C25 1.829(2) . ? F1 B1 1.398(3) . ? F2 B1 1.404(3) . ? O1 C39 1.395(3) . ? O1 B1 1.462(3) . ? O2 C37 1.425(3) . ? O2 B1 1.460(3) . ? C1 C2 1.393(4) . ? C1 C6 1.399(3) . ? C2 C3 1.389(4) . ? C2 H2 0.9500 . ? C3 C4 1.395(4) . ? C3 H3 0.9500 . ? C4 C5 1.387(4) . ? C4 H4 0.9500 . ? C5 C6 1.392(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.396(3) . ? C7 C8 1.405(4) . ? C8 C9 1.394(4) . ? C8 H8 0.9500 . ? C9 C10 1.380(5) . ? C9 H9 0.9500 . ? C10 C11 1.381(5) . ? C10 H10 0.9500 . ? C11 C12 1.389(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.396(3) . ? C13 C14 1.402(3) . ? C14 C15 1.388(4) . ? C14 H14 0.9500 . ? C15 C16 1.389(4) . ? C15 H15 0.9500 . ? C16 C17 1.378(4) . ? C16 H16 0.9500 . ? C17 C18 1.392(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.390(4) . ? C19 C24 1.397(4) . ? C20 C21 1.390(4) . ? C20 H20 0.9500 . ? C21 C22 1.396(5) . ? C21 H21 0.9500 . ? C22 C23 1.389(5) . ? C22 H22 0.9500 . ? C23 C24 1.385(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.392(4) . ? C25 C30 1.401(3) . ? C26 C27 1.389(4) . ? C26 H26 0.9500 . ? C27 C28 1.391(4) . ? C27 H27 0.9500 . ? C28 C29 1.386(4) . ? C28 H28 0.9500 . ? C29 C30 1.390(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.397(3) . ? C31 C32 1.398(3) . ? C32 C33 1.384(4) . ? C32 H32 0.9500 . ? C33 C34 1.384(4) . ? C33 H33 0.9500 . ? C34 C35 1.389(5) . ? C34 H34 0.9500 . ? C35 C36 1.394(4) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.486(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.492(4) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? 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 C13 P1 C1 C2 -52.4(2) . . . . ? C7 P1 C1 C2 55.0(2) . . . . ? Cu1 P1 C1 C2 -178.44(17) . . . . ? C13 P1 C1 C6 130.38(18) . . . . ? C7 P1 C1 C6 -122.25(19) . . . . ? Cu1 P1 C1 C6 4.3(2) . . . . ? C6 C1 C2 C3 0.4(4) . . . . ? P1 C1 C2 C3 -176.85(19) . . . . ? C1 C2 C3 C4 -0.6(4) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? C3 C4 C5 C6 -0.3(4) . . . . ? C4 C5 C6 C1 0.1(4) . . . . ? C2 C1 C6 C5 -0.1(3) . . . . ? P1 C1 C6 C5 177.21(18) . . . . ? C13 P1 C7 C12 -156.3(2) . . . . ? C1 P1 C7 C12 94.9(2) . . . . ? Cu1 P1 C7 C12 -34.5(2) . . . . ? C13 P1 C7 C8 23.8(2) . . . . ? C1 P1 C7 C8 -84.9(2) . . . . ? Cu1 P1 C7 C8 145.7(2) . . . . ? C12 C7 C8 C9 0.0(4) . . . . ? P1 C7 C8 C9 179.9(2) . . . . ? C7 C8 C9 C10 -0.4(4) . . . . ? C8 C9 C10 C11 0.4(5) . . . . ? C9 C10 C11 C12 0.0(5) . . . . ? C10 C11 C12 C7 -0.3(5) . . . . ? C8 C7 C12 C11 0.3(4) . . . . ? P1 C7 C12 C11 -179.5(2) . . . . ? C7 P1 C13 C18 -135.6(2) . . . . ? C1 P1 C13 C18 -27.7(2) . . . . ? Cu1 P1 C13 C18 101.9(2) . . . . ? C7 P1 C13 C14 49.9(2) . . . . ? C1 P1 C13 C14 157.8(2) . . . . ? Cu1 P1 C13 C14 -72.7(2) . . . . ? C18 C13 C14 C15 0.8(4) . . . . ? P1 C13 C14 C15 175.5(2) . . . . ? C13 C14 C15 C16 0.2(4) . . . . ? C14 C15 C16 C17 -0.2(4) . . . . ? C15 C16 C17 C18 -0.7(4) . . . . ? C16 C17 C18 C13 1.7(4) . . . . ? C14 C13 C18 C17 -1.8(4) . . . . ? P1 C13 C18 C17 -176.26(19) . . . . ? C31 P2 C19 C20 111.8(2) . . . . ? C25 P2 C19 C20 3.2(3) . . . . ? Cu1 P2 C19 C20 -122.8(2) . . . . ? C31 P2 C19 C24 -74.1(2) . . . . ? C25 P2 C19 C24 177.25(19) . . . . ? Cu1 P2 C19 C24 51.3(2) . . . . ? C24 C19 C20 C21 -0.9(4) . . . . ? P2 C19 C20 C21 173.0(2) . . . . ? C19 C20 C21 C22 1.2(5) . . . . ? C20 C21 C22 C23 0.0(5) . . . . ? C21 C22 C23 C24 -1.4(5) . . . . ? C22 C23 C24 C19 1.7(5) . . . . ? C20 C19 C24 C23 -0.5(4) . . . . ? P2 C19 C24 C23 -174.8(2) . . . . ? C19 P2 C25 C26 96.8(2) . . . . ? C31 P2 C25 C26 -12.7(2) . . . . ? Cu1 P2 C25 C26 -138.69(19) . . . . ? C19 P2 C25 C30 -86.8(2) . . . . ? C31 P2 C25 C30 163.71(19) . . . . ? Cu1 P2 C25 C30 37.7(2) . . . . ? C30 C25 C26 C27 -1.7(4) . . . . ? P2 C25 C26 C27 174.7(2) . . . . ? C25 C26 C27 C28 0.4(4) . . . . ? C26 C27 C28 C29 1.5(4) . . . . ? C27 C28 C29 C30 -2.1(4) . . . . ? C28 C29 C30 C25 0.7(4) . . . . ? C26 C25 C30 C29 1.1(4) . . . . ? P2 C25 C30 C29 -175.4(2) . . . . ? C19 P2 C31 C36 -3.9(3) . . . . ? C25 P2 C31 C36 106.1(2) . . . . ? Cu1 P2 C31 C36 -127.8(2) . . . . ? C19 P2 C31 C32 176.8(2) . . . . ? C25 P2 C31 C32 -73.2(2) . . . . ? Cu1 P2 C31 C32 52.9(2) . . . . ? C36 C31 C32 C33 0.6(4) . . . . ? P2 C31 C32 C33 179.9(2) . . . . ? C31 C32 C33 C34 1.5(5) . . . . ? C32 C33 C34 C35 -2.3(5) . . . . ? C33 C34 C35 C36 1.2(6) . . . . ? C34 C35 C36 C31 0.8(5) . . . . ? C32 C31 C36 C35 -1.7(4) . . . . ? P2 C31 C36 C35 179.0(3) . . . . ? B1 O2 C37 C38 -74.8(4) . . . . ? Cu1 O2 C37 C38 148.1(4) . . . . ? B1 O1 C39 C40 170.8(3) . . . . ? Cu1 O1 C39 C40 -6.6(6) . . . . ? C37 O2 B1 F1 86.6(3) . . . . ? Cu1 O2 B1 F1 -123.05(19) . . . . ? C37 O2 B1 F2 -35.8(3) . . . . ? Cu1 O2 B1 F2 114.6(2) . . . . ? C37 O2 B1 O1 -154.7(2) . . . . ? Cu1 O2 B1 O1 -4.3(2) . . . . ? C39 O1 B1 F1 -53.8(4) . . . . ? Cu1 O1 B1 F1 124.54(19) . . . . ? C39 O1 B1 F2 66.7(4) . . . . ? Cu1 O1 B1 F2 -115.02(18) . . . . ? C39 O1 B1 O2 -173.8(3) . . . . ? Cu1 O1 B1 O2 4.5(2) . . . . ?