#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270120 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708615.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_7708615 loop_ _publ_author_name 'Horsley Downie, Thomas Mardale' 'Charman, Rex S. C.' 'Hall, Jonathan W.' 'Mahon, Mary F.' 'Lowe, John P.' 'Liptrot, David Jonathan' _publ_section_title ; A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity towards Heterocumulenes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03540A _journal_year 2021 _chemical_formula_moiety 'C34 H52 B Cu N2 O2 S, 2(C6 H6)' _chemical_formula_sum 'C46 H64 B Cu N2 O2 S' _chemical_formula_weight 783.40 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-03-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-10-19 deposited with the CCDC. 2021-10-21 downloaded from the CCDC. ; _cell_angle_alpha 76.032(4) _cell_angle_beta 88.810(3) _cell_angle_gamma 67.215(4) _cell_formula_units_Z 2 _cell_length_a 10.4440(5) _cell_length_b 12.3254(5) _cell_length_c 19.4836(8) _cell_measurement_reflns_used 7683 _cell_measurement_temperature 150.01(10) _cell_measurement_theta_max 72.6790 _cell_measurement_theta_min 4.6050 _cell_volume 2236.54(19) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_unetI/netI 0.0381 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 15667 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.044 _diffrn_reflns_theta_min 4.021 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.396 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.163 _exptl_crystal_description needle _exptl_crystal_F_000 840 _exptl_crystal_size_max 0.317 _exptl_crystal_size_mid 0.091 _exptl_crystal_size_min 0.049 _refine_diff_density_max 0.470 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 520 _refine_ls_number_reflns 8732 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0420 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.9419P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1046 _refine_ls_wR_factor_ref 0.1102 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7611 _reflns_number_total 8732 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL s20djl05 CELL 1.54184 10.444 12.3254 19.4836 76.032 88.81 67.215 ZERR 2 0.0005 0.0005 0.0008 0.004 0.003 0.004 LATT 1 SFAC C H B Cu N O S UNIT 92 128 2 2 4 4 2 SADI 0.005 C35 C40 C39 C38 C37 C36 SADI C40 C39 C40A C39A SADI C40 C35 C40A C35A SADI C39 C38 C39A C38A SADI C37 C36 C37A C36A SADI C37 C38 C37A C38A SADI C35 C36 C35A C36A SADI 0.04 C40 C36 C40A C36A SADI 0.04 C40 C38 C40A C38A SADI 0.04 C39 C37 C39A C37A SADI 0.04 C39 C35 C39A C35A SADI 0.04 C37 C35 C37A C35A SADI 0.04 C36 C38 C36A C38A L.S. 16 0 0 PLAN 3 BOND list 4 TEMP -123 fmap 2 53 ACTA more -3 REM REM REM WGHT 0.045800 0.941900 FVAR 0.53874 CU1 4 0.784783 0.603280 0.693282 11.00000 0.02006 0.04613 = 0.02264 -0.00966 0.00484 -0.01464 S1 7 0.978641 0.625441 0.686915 11.00000 0.02877 0.10156 = 0.03019 -0.02875 0.01235 -0.03575 O1 6 0.901060 0.670765 0.819768 11.00000 0.03866 0.05447 = 0.03264 -0.01763 0.01335 -0.02821 O2 6 1.077656 0.725605 0.777140 11.00000 0.03466 0.09846 = 0.03618 -0.02835 0.01366 -0.03908 N1 5 0.508599 0.621479 0.726721 11.00000 0.02131 0.03557 = 0.02656 -0.00983 0.00631 -0.01304 N2 5 0.595754 0.529204 0.637557 11.00000 0.01984 0.03457 = 0.02651 -0.00906 0.00590 -0.01089 C1 1 0.614102 0.583063 0.686770 11.00000 0.02122 0.02874 = 0.02169 -0.00238 0.00267 -0.00944 C2 1 0.374862 0.607788 0.720398 11.00000 0.02411 0.05383 = 0.04234 -0.02039 0.01440 -0.02045 AFIX 23 H2A 2 0.300365 0.674071 0.733667 11.00000 -1.20000 H2B 2 0.380463 0.531967 0.752239 11.00000 -1.20000 AFIX 0 C3 1 0.344093 0.608432 0.645101 11.00000 0.02170 0.05586 = 0.04680 -0.02138 0.00600 -0.01681 AFIX 23 H3A 2 0.326052 0.688113 0.614031 11.00000 -1.20000 H3B 2 0.261801 0.590990 0.641838 11.00000 -1.20000 AFIX 0 C4 1 0.467019 0.513706 0.622301 11.00000 0.02634 0.04728 = 0.03678 -0.01682 0.00805 -0.02011 AFIX 23 H4A 2 0.474612 0.433062 0.647563 11.00000 -1.20000 H4B 2 0.453724 0.521932 0.571891 11.00000 -1.20000 AFIX 0 C5 1 0.520714 0.674071 0.783670 11.00000 0.02097 0.03578 = 0.02622 -0.01042 0.00863 -0.01253 C6 1 0.578629 0.596750 0.850513 11.00000 0.02599 0.03776 = 0.02816 -0.00732 0.00863 -0.01454 C7 1 0.572023 0.650736 0.906808 11.00000 0.03176 0.05300 = 0.02748 -0.01147 0.00729 -0.01953 AFIX 43 H7 2 0.609735 0.601687 0.951861 11.00000 -1.20000 AFIX 0 C8 1 0.510930 0.774652 0.896677 11.00000 0.03371 0.05522 = 0.04115 -0.02541 0.01063 -0.02295 AFIX 43 H8 2 0.505174 0.808406 0.935060 11.00000 -1.20000 AFIX 0 C9 1 0.457980 0.849498 0.829903 11.00000 0.02991 0.03688 = 0.05207 -0.01823 0.00790 -0.01513 AFIX 43 H9 2 0.419347 0.933423 0.823505 11.00000 -1.20000 AFIX 0 C10 1 0.461666 0.800952 0.771996 11.00000 0.02677 0.03609 = 0.03472 -0.00843 0.00665 -0.01423 C11 1 0.651041 0.460171 0.863171 11.00000 0.03606 0.03778 = 0.02897 -0.00328 0.00672 -0.01388 AFIX 13 H11 2 0.639122 0.438940 0.819073 11.00000 -1.20000 AFIX 0 C12 1 0.807421 0.420461 0.880912 11.00000 0.03579 0.04173 = 0.04500 -0.00059 0.00783 -0.00848 AFIX 137 H12A 2 0.844301 0.463892 0.843688 11.00000 -1.50000 H12B 2 0.854117 0.334686 0.885298 11.00000 -1.50000 H12C 2 0.821795 0.437932 0.924864 11.00000 -1.50000 AFIX 0 C13 1 0.588390 0.392802 0.921623 11.00000 0.04842 0.04303 = 0.05527 0.00013 0.01521 -0.02112 AFIX 137 H13A 2 0.601075 0.410626 0.965698 11.00000 -1.50000 H13B 2 0.634154 0.306811 0.926517 11.00000 -1.50000 H13C 2 0.490689 0.418762 0.909274 11.00000 -1.50000 AFIX 0 C14 1 0.408943 0.883850 0.698226 11.00000 0.04451 0.03472 = 0.04024 -0.00294 0.00137 -0.01015 AFIX 13 H14 2 0.393980 0.835625 0.668312 11.00000 -1.20000 AFIX 0 C15 1 0.520316 0.928822 0.666873 11.00000 0.06413 0.05629 = 0.06503 0.01595 0.01477 -0.01948 AFIX 137 H15A 2 0.534807 0.978598 0.694420 11.00000 -1.50000 H15B 2 0.490093 0.975758 0.618776 11.00000 -1.50000 H15C 2 0.605944 0.860336 0.667746 11.00000 -1.50000 AFIX 0 C16 1 0.270892 0.991477 0.696701 11.00000 0.05123 0.05701 = 0.06287 -0.00275 -0.00316 0.00322 AFIX 137 H16A 2 0.202153 0.961851 0.716547 11.00000 -1.50000 H16B 2 0.240125 1.037913 0.648557 11.00000 -1.50000 H16C 2 0.283775 1.042198 0.724041 11.00000 -1.50000 AFIX 0 C17 1 0.704284 0.489339 0.590794 11.00000 0.02319 0.04680 = 0.02461 -0.01513 0.00583 -0.01669 C18 1 0.795324 0.366544 0.607410 11.00000 0.02603 0.04881 = 0.03552 -0.01785 0.00529 -0.01017 C19 1 0.888258 0.327059 0.556967 11.00000 0.02901 0.06690 = 0.04371 -0.02949 0.00724 -0.00802 AFIX 43 H19 2 0.949366 0.245856 0.566003 11.00000 -1.20000 AFIX 0 C20 1 0.890102 0.406666 0.494548 11.00000 0.03149 0.09169 = 0.03964 -0.03532 0.01380 -0.02336 AFIX 43 H20 2 0.950849 0.378622 0.461225 11.00000 -1.20000 AFIX 0 C21 1 0.802666 0.527879 0.480808 11.00000 0.04150 0.08304 = 0.02584 -0.01502 0.01011 -0.03663 AFIX 43 H21 2 0.807496 0.581018 0.438862 11.00000 -1.20000 AFIX 0 C22 1 0.706594 0.572811 0.528694 11.00000 0.03112 0.05710 = 0.02630 -0.01287 0.00438 -0.02537 C23 1 0.803251 0.279815 0.678858 11.00000 0.04519 0.04067 = 0.04466 -0.00877 0.00848 -0.00045 AFIX 13 H23 2 0.718285 0.316789 0.701648 11.00000 -1.20000 AFIX 0 C24 1 0.927381 0.264907 0.726091 11.00000 0.09256 0.05531 = 0.04638 -0.01079 -0.01993 -0.01191 AFIX 137 H24A 2 1.012383 0.226919 0.705532 11.00000 -1.50000 H24B 2 0.927920 0.215092 0.772413 11.00000 -1.50000 H24C 2 0.919663 0.343364 0.729939 11.00000 -1.50000 AFIX 0 C25 1 0.812405 0.155833 0.673912 11.00000 0.07040 0.05535 = 0.07358 -0.00268 -0.01296 -0.01943 AFIX 137 H25A 2 0.898912 0.114532 0.655553 11.00000 -1.50000 H25B 2 0.736222 0.166042 0.642817 11.00000 -1.50000 H25C 2 0.807862 0.108632 0.720241 11.00000 -1.50000 AFIX 0 C26 1 0.613667 0.706945 0.513781 11.00000 0.04866 0.05133 = 0.02965 -0.00293 0.00212 -0.02955 AFIX 13 H26 2 0.561822 0.719313 0.555673 11.00000 -1.20000 AFIX 0 C27 1 0.698292 0.785949 0.503625 11.00000 0.07083 0.06593 = 0.04879 0.00432 -0.01076 -0.04525 AFIX 137 H27A 2 0.766076 0.757565 0.543305 11.00000 -1.50000 H27B 2 0.637072 0.868860 0.500394 11.00000 -1.50000 H27C 2 0.744896 0.781059 0.460794 11.00000 -1.50000 AFIX 0 C28 1 0.506526 0.747996 0.450772 11.00000 0.05735 0.05865 = 0.05819 -0.00276 -0.01776 -0.02766 AFIX 137 H28A 2 0.553745 0.738687 0.408440 11.00000 -1.50000 H28B 2 0.446224 0.831878 0.445190 11.00000 -1.50000 H28C 2 0.452282 0.699220 0.459093 11.00000 -1.50000 AFIX 0 C29 1 0.925039 0.739365 0.865855 11.00000 0.03134 0.05168 = 0.03992 -0.01959 0.00969 -0.02114 C30 1 0.909086 0.682334 0.941780 11.00000 0.06447 0.09634 = 0.03589 -0.02728 0.01901 -0.04851 AFIX 137 H30A 2 0.813594 0.693220 0.946973 11.00000 -1.50000 H30B 2 0.936341 0.720567 0.972967 11.00000 -1.50000 H30C 2 0.967201 0.597026 0.953581 11.00000 -1.50000 AFIX 0 C31 1 0.817054 0.867308 0.841886 11.00000 0.03860 0.05673 = 0.09650 -0.03365 0.00190 -0.01507 AFIX 137 H31A 2 0.831886 0.903808 0.794649 11.00000 -1.50000 H31B 2 0.824573 0.913936 0.873429 11.00000 -1.50000 H31C 2 0.725832 0.865781 0.842294 11.00000 -1.50000 AFIX 0 C32 1 1.073394 0.730890 0.850815 11.00000 0.03201 0.08161 = 0.03921 -0.02890 0.00945 -0.02749 C33 1 1.186658 0.612198 0.894010 11.00000 0.04256 0.12622 = 0.05400 -0.04254 -0.01291 0.00831 AFIX 137 H33A 2 1.273534 0.599394 0.872939 11.00000 -1.50000 H33B 2 1.160709 0.545411 0.894297 11.00000 -1.50000 H33C 2 1.196595 0.617528 0.941819 11.00000 -1.50000 AFIX 0 C34 1 1.104366 0.836663 0.858588 11.00000 0.06673 0.13652 = 0.08354 -0.06071 0.03145 -0.07704 AFIX 137 H34A 2 1.198573 0.823407 0.847891 11.00000 -1.50000 H34B 2 1.092731 0.844445 0.906412 11.00000 -1.50000 H34C 2 1.041611 0.909813 0.826435 11.00000 -1.50000 AFIX 0 B1 3 0.985451 0.675402 0.765108 11.00000 0.02181 0.05486 = 0.02673 -0.00878 0.00312 -0.01558 PART 2 AFIX 66 C35A 1 0.483862 1.167172 0.811293 10.50000 0.07098 0.05942 = 0.11060 -0.03524 0.03330 -0.02619 AFIX 43 H35A 2 0.565383 1.129682 0.790965 10.50000 -1.20000 AFIX 65 C36A 1 0.370944 1.261428 0.769199 10.50000 0.10684 0.06841 = 0.07588 -0.02767 0.04608 -0.04623 AFIX 43 H36A 2 0.376915 1.287002 0.720707 10.50000 -1.20000 AFIX 65 C37A 1 0.249102 1.317462 0.799582 10.50000 0.06794 0.06017 = 0.05293 -0.00503 0.01114 -0.02229 AFIX 43 H37A 2 0.173553 1.380525 0.771418 10.50000 -1.20000 AFIX 65 C38A 1 0.240177 1.279240 0.872059 10.50000 0.06148 0.08029 = 0.05405 -0.02045 0.01582 -0.02832 AFIX 43 H38A 2 0.158656 1.316730 0.892387 10.50000 -1.20000 AFIX 65 C39A 1 0.353094 1.184984 0.914154 10.50000 0.05871 0.07963 = 0.07465 -0.03286 0.00470 -0.02774 AFIX 43 H39A 2 0.347122 1.159411 0.962646 10.50000 -1.20000 AFIX 65 C40A 1 0.474937 1.128949 0.883772 10.50000 0.05053 0.07083 = 0.09751 -0.04215 0.00983 -0.02122 AFIX 43 H40A 2 0.550485 1.065885 0.911936 10.50000 -1.20000 AFIX 66 PART 0 PART 1 C35 1 0.439395 1.223187 0.773448 10.50000 0.06039 0.04947 = 0.07595 -0.01509 0.01403 -0.01009 AFIX 43 H35 2 0.489035 1.217798 0.733357 10.50000 -1.20000 AFIX 65 C36 1 0.301451 1.305181 0.767255 10.50000 0.06158 0.06230 = 0.06075 -0.02067 0.01999 -0.02627 AFIX 43 H36 2 0.258799 1.354653 0.723020 10.50000 -1.20000 AFIX 65 C37 1 0.227258 1.313236 0.827175 10.50000 0.05872 0.09048 = 0.06053 -0.03302 0.02677 -0.03673 AFIX 43 H37 2 0.134964 1.368095 0.823031 10.50000 -1.20000 AFIX 65 C38 1 0.291007 1.239296 0.893290 10.50000 0.08653 0.11191 = 0.07210 -0.03895 0.02174 -0.04167 AFIX 43 H38 2 0.241366 1.244686 0.933381 10.50000 -1.20000 AFIX 65 C39 1 0.428950 1.157301 0.899485 10.50000 0.07206 0.06566 = 0.06357 -0.02332 0.00774 -0.02153 AFIX 43 H39 2 0.471601 1.107831 0.943720 10.50000 -1.20000 AFIX 65 C40 1 0.503145 1.149245 0.839564 10.50000 0.07408 0.05845 = 0.06663 -0.02185 0.00573 -0.01809 AFIX 43 H40 2 0.595438 1.094385 0.843709 10.50000 -1.20000 AFIX 0 PART 0 C41 1 0.865072 1.007793 1.000143 11.00000 0.07106 0.05266 = 0.11089 -0.03628 -0.01195 -0.01606 AFIX 43 H41 2 0.773719 1.013275 1.000259 11.00000 -1.20000 AFIX 0 C42 1 0.904612 1.076626 0.944779 11.00000 0.08569 0.04012 = 0.09217 -0.01982 -0.02618 -0.01000 AFIX 43 H42 2 0.839689 1.128587 0.907156 11.00000 -1.20000 AFIX 0 C43 1 1.038388 1.070261 0.943849 11.00000 0.09010 0.05051 = 0.09384 -0.02044 -0.01387 -0.02323 AFIX 43 H43 2 1.064226 1.117809 0.906034 11.00000 -1.20000 AFIX 0 C44 1 0.913208 0.955230 0.540118 11.00000 0.06548 0.06401 = 0.07858 -0.02844 0.00610 -0.03054 AFIX 43 H44 2 0.853889 0.925662 0.567283 11.00000 -1.20000 AFIX 0 C45 1 1.048914 0.916881 0.564062 11.00000 0.06745 0.05873 = 0.07342 -0.00908 -0.00700 -0.00652 AFIX 43 H45 2 1.083136 0.859905 0.607368 11.00000 -1.20000 AFIX 0 C46 1 1.135256 0.962526 0.524115 11.00000 0.05109 0.09866 = 0.08595 -0.02162 -0.01233 -0.01850 AFIX 43 H46 2 1.227549 0.937199 0.540960 11.00000 -1.20000 AFIX 0 HKLF 4 REM s20djl05 REM R1 = 0.0420 for 7611 Fo > 4sig(Fo) and 0.0489 for all 8732 data REM 520 parameters refined using 15 restraints END WGHT 0.0458 0.9420 REM Highest difference peak 0.470, deepest hole -0.477, 1-sigma level 0.045 Q1 1 1.1168 0.6385 0.7974 11.00000 0.05 0.47 Q2 1 0.6947 0.5945 0.6926 11.00000 0.05 0.34 Q3 1 0.8931 0.8840 0.8211 11.00000 0.05 0.33 REM The information below was added by Olex2. REM REM R1 = 0.0420 for 7611 Fo > 4sig(Fo) and 0.0489 for all 15667 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.47, deepest hole -0.48 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0489 REM R1_gt = 0.0420 REM wR_ref = 0.1102 REM GOOF = 1.038 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 15667 REM Reflections_gt = 7611 REM Parameters = n/a REM Hole = -0.48 REM Peak = 0.47 REM Flack = n/a ; _cod_data_source_file d1dt03540a2.cif _cod_data_source_block s20djl05-cpd3 _cod_original_cell_volume 2236.54(18) _cod_database_code 7708615 _shelxl_version_number 2014-3 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C35-C40 \\sim C39-C38 \\sim C37-C36 with sigma of 0.005 C40-C39 \\sim C40A-C39A with sigma of 0.02 C40-C35 \\sim C40A-C35A with sigma of 0.02 C39-C38 \\sim C39A-C38A with sigma of 0.02 C37-C36 \\sim C37A-C36A with sigma of 0.02 C37-C38 \\sim C37A-C38A with sigma of 0.02 C35-C36 \\sim C35A-C36A with sigma of 0.02 C40-C36 \\sim C40A-C36A with sigma of 0.04 C40-C38 \\sim C40A-C38A with sigma of 0.04 C39-C37 \\sim C39A-C37A with sigma of 0.04 C39-C35 \\sim C39A-C35A with sigma of 0.04 C37-C35 \\sim C37A-C35A with sigma of 0.04 C36-C38 \\sim C36A-C38A with sigma of 0.04 3. Others Fixed Sof: C35A(0.5) H35A(0.5) C36A(0.5) H36A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) 4.a Ternary CH refined with riding coordinates: C11(H11), C14(H14), C23(H23), C26(H26) 4.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B) 4.c Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46) 4.d Fitted hexagon refined as free rotating group: C35A(C36A,C37A,C38A,C39A,C40A), C35(C36,C37,C38,C39,C40) 4.e Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B, H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A, H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C) ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.78478(3) 0.60328(3) 0.69328(2) 0.02897(9) Uani 1 1 d . . . . . S1 S 0.97864(5) 0.62544(7) 0.68692(3) 0.04823(16) Uani 1 1 d . . . . . O1 O 0.90106(15) 0.67077(14) 0.81977(7) 0.0377(3) Uani 1 1 d . . . . . O2 O 1.07766(15) 0.72561(18) 0.77714(8) 0.0504(4) Uani 1 1 d . . . . . N1 N 0.50860(15) 0.62148(14) 0.72672(8) 0.0269(3) Uani 1 1 d . . . . . N2 N 0.59575(15) 0.52920(14) 0.63756(8) 0.0267(3) Uani 1 1 d . . . . . C1 C 0.61410(17) 0.58306(16) 0.68677(9) 0.0248(3) Uani 1 1 d . . . . . C2 C 0.37486(19) 0.6078(2) 0.72040(11) 0.0371(5) Uani 1 1 d . . . . . H2A H 0.3004 0.6741 0.7337 0.045 Uiso 1 1 calc R . . . . H2B H 0.3805 0.5320 0.7522 0.045 Uiso 1 1 calc R . . . . C3 C 0.34409(19) 0.6084(2) 0.64510(12) 0.0395(5) Uani 1 1 d . . . . . H3A H 0.3261 0.6881 0.6140 0.047 Uiso 1 1 calc R . . . . H3B H 0.2618 0.5910 0.6418 0.047 Uiso 1 1 calc R . . . . C4 C 0.46702(19) 0.5137(2) 0.62230(11) 0.0340(4) Uani 1 1 d . . . . . H4A H 0.4746 0.4331 0.6476 0.041 Uiso 1 1 calc R . . . . H4B H 0.4537 0.5219 0.5719 0.041 Uiso 1 1 calc R . . . . C5 C 0.52071(17) 0.67407(17) 0.78367(9) 0.0269(4) Uani 1 1 d . . . . . C6 C 0.57863(19) 0.59675(18) 0.85051(10) 0.0303(4) Uani 1 1 d . . . . . C7 C 0.5720(2) 0.6507(2) 0.90681(10) 0.0364(4) Uani 1 1 d . . . . . H7 H 0.6097 0.6017 0.9519 0.044 Uiso 1 1 calc R . . . . C8 C 0.5109(2) 0.7747(2) 0.89668(12) 0.0393(5) Uani 1 1 d . . . . . H8 H 0.5052 0.8084 0.9351 0.047 Uiso 1 1 calc R . . . . C9 C 0.4580(2) 0.8495(2) 0.82990(12) 0.0378(4) Uani 1 1 d . . . . . H9 H 0.4193 0.9334 0.8235 0.045 Uiso 1 1 calc R . . . . C10 C 0.46167(19) 0.80095(18) 0.77200(10) 0.0321(4) Uani 1 1 d . . . . . C11 C 0.6510(2) 0.46017(19) 0.86317(10) 0.0355(4) Uani 1 1 d . . . . . H11 H 0.6391 0.4389 0.8191 0.043 Uiso 1 1 calc R . . . . C12 C 0.8074(2) 0.4205(2) 0.88091(12) 0.0450(5) Uani 1 1 d . . . . . H12A H 0.8443 0.4639 0.8437 0.067 Uiso 1 1 calc GR . . . . H12B H 0.8541 0.3347 0.8853 0.067 Uiso 1 1 calc GR . . . . H12C H 0.8218 0.4379 0.9249 0.067 Uiso 1 1 calc GR . . . . C13 C 0.5884(3) 0.3928(2) 0.92162(14) 0.0504(6) Uani 1 1 d . . . . . H13A H 0.6011 0.4106 0.9657 0.076 Uiso 1 1 calc GR . . . . H13B H 0.6342 0.3068 0.9265 0.076 Uiso 1 1 calc GR . . . . H13C H 0.4907 0.4188 0.9093 0.076 Uiso 1 1 calc GR . . . . C14 C 0.4089(2) 0.8839(2) 0.69823(12) 0.0427(5) Uani 1 1 d . . . . . H14 H 0.3940 0.8356 0.6683 0.051 Uiso 1 1 calc R . . . . C15 C 0.5203(3) 0.9288(3) 0.66687(16) 0.0691(8) Uani 1 1 d . . . . . H15A H 0.5348 0.9786 0.6944 0.104 Uiso 1 1 calc GR . . . . H15B H 0.4901 0.9758 0.6188 0.104 Uiso 1 1 calc GR . . . . H15C H 0.6059 0.8603 0.6677 0.104 Uiso 1 1 calc GR . . . . C16 C 0.2709(3) 0.9915(3) 0.69670(16) 0.0670(8) Uani 1 1 d . . . . . H16A H 0.2022 0.9619 0.7165 0.100 Uiso 1 1 calc GR . . . . H16B H 0.2401 1.0379 0.6486 0.100 Uiso 1 1 calc GR . . . . H16C H 0.2838 1.0422 0.7240 0.100 Uiso 1 1 calc GR . . . . C17 C 0.70428(18) 0.48934(19) 0.59079(9) 0.0295(4) Uani 1 1 d . . . . . C18 C 0.7953(2) 0.3665(2) 0.60741(11) 0.0369(4) Uani 1 1 d . . . . . C19 C 0.8883(2) 0.3271(2) 0.55697(12) 0.0471(6) Uani 1 1 d . . . . . H19 H 0.9494 0.2459 0.5660 0.057 Uiso 1 1 calc R . . . . C20 C 0.8901(2) 0.4067(3) 0.49455(12) 0.0512(6) Uani 1 1 d . . . . . H20 H 0.9508 0.3786 0.4612 0.061 Uiso 1 1 calc R . . . . C21 C 0.8027(2) 0.5279(3) 0.48081(11) 0.0462(6) Uani 1 1 d . . . . . H21 H 0.8075 0.5810 0.4389 0.055 Uiso 1 1 calc R . . . . C22 C 0.7066(2) 0.5728(2) 0.52869(10) 0.0353(4) Uani 1 1 d . . . . . C23 C 0.8033(2) 0.2798(2) 0.67886(13) 0.0491(6) Uani 1 1 d . . . . . H23 H 0.7183 0.3168 0.7016 0.059 Uiso 1 1 calc R . . . . C24 C 0.9274(3) 0.2649(3) 0.72609(15) 0.0702(9) Uani 1 1 d . . . . . H24A H 1.0124 0.2269 0.7055 0.105 Uiso 1 1 calc GR . . . . H24B H 0.9279 0.2151 0.7724 0.105 Uiso 1 1 calc GR . . . . H24C H 0.9197 0.3434 0.7299 0.105 Uiso 1 1 calc GR . . . . C25 C 0.8124(3) 0.1558(3) 0.67391(17) 0.0704(8) Uani 1 1 d . . . . . H25A H 0.8989 0.1145 0.6556 0.106 Uiso 1 1 calc GR . . . . H25B H 0.7362 0.1660 0.6428 0.106 Uiso 1 1 calc GR . . . . H25C H 0.8079 0.1086 0.7202 0.106 Uiso 1 1 calc GR . . . . C26 C 0.6137(2) 0.7069(2) 0.51378(11) 0.0415(5) Uani 1 1 d . . . . . H26 H 0.5618 0.7193 0.5557 0.050 Uiso 1 1 calc R . . . . C27 C 0.6983(3) 0.7859(3) 0.50362(14) 0.0594(7) Uani 1 1 d . . . . . H27A H 0.7661 0.7576 0.5433 0.089 Uiso 1 1 calc GR . . . . H27B H 0.6371 0.8689 0.5004 0.089 Uiso 1 1 calc GR . . . . H27C H 0.7449 0.7811 0.4608 0.089 Uiso 1 1 calc GR . . . . C28 C 0.5065(3) 0.7480(3) 0.45077(15) 0.0584(7) Uani 1 1 d . . . . . H28A H 0.5537 0.7387 0.4084 0.088 Uiso 1 1 calc GR . . . . H28B H 0.4462 0.8319 0.4452 0.088 Uiso 1 1 calc GR . . . . H28C H 0.4523 0.6992 0.4591 0.088 Uiso 1 1 calc GR . . . . C29 C 0.9250(2) 0.7394(2) 0.86586(11) 0.0381(5) Uani 1 1 d . . . . . C30 C 0.9091(3) 0.6823(3) 0.94178(12) 0.0585(7) Uani 1 1 d . . . . . H30A H 0.8136 0.6932 0.9470 0.088 Uiso 1 1 calc GR . . . . H30B H 0.9363 0.7206 0.9730 0.088 Uiso 1 1 calc GR . . . . H30C H 0.9672 0.5970 0.9536 0.088 Uiso 1 1 calc GR . . . . C31 C 0.8171(3) 0.8673(3) 0.84189(18) 0.0624(7) Uani 1 1 d . . . . . H31A H 0.8319 0.9038 0.7946 0.094 Uiso 1 1 calc GR . . . . H31B H 0.8246 0.9139 0.8734 0.094 Uiso 1 1 calc GR . . . . H31C H 0.7258 0.8658 0.8423 0.094 Uiso 1 1 calc GR . . . . C32 C 1.0734(2) 0.7309(3) 0.85082(12) 0.0469(6) Uani 1 1 d . . . . . C33 C 1.1867(3) 0.6122(4) 0.89401(16) 0.0834(12) Uani 1 1 d . . . . . H33A H 1.2735 0.5994 0.8729 0.125 Uiso 1 1 calc GR . . . . H33B H 1.1607 0.5454 0.8943 0.125 Uiso 1 1 calc GR . . . . H33C H 1.1966 0.6175 0.9418 0.125 Uiso 1 1 calc GR . . . . C34 C 1.1044(3) 0.8367(4) 0.85859(18) 0.0782(10) Uani 1 1 d . . . . . H34A H 1.1986 0.8234 0.8479 0.117 Uiso 1 1 calc GR . . . . H34B H 1.0927 0.8444 0.9064 0.117 Uiso 1 1 calc GR . . . . H34C H 1.0416 0.9098 0.8264 0.117 Uiso 1 1 calc GR . . . . B1 B 0.9855(2) 0.6754(2) 0.76511(12) 0.0346(5) Uani 1 1 d . . . . . C35A C 0.4839(8) 1.1672(9) 0.8113(7) 0.078(3) Uani 0.5 1 d D . P A 2 H35A H 0.5654 1.1297 0.7910 0.094 Uiso 0.5 1 calc R . P A 2 C36A C 0.3709(14) 1.2614(9) 0.7692(3) 0.079(3) Uani 0.5 1 d DG . P A 2 H36A H 0.3769 1.2870 0.7207 0.095 Uiso 0.5 1 calc R . P A 2 C37A C 0.2491(9) 1.3175(6) 0.7996(5) 0.063(2) Uani 0.5 1 d DG . P A 2 H37A H 0.1736 1.3805 0.7714 0.076 Uiso 0.5 1 calc R . P A 2 C38A C 0.2402(5) 1.2792(7) 0.8721(5) 0.065(2) Uani 0.5 1 d DG . P A 2 H38A H 0.1587 1.3167 0.8924 0.078 Uiso 0.5 1 calc R . P A 2 C39A C 0.3531(11) 1.1850(7) 0.9142(2) 0.068(2) Uani 0.5 1 d DG . P A 2 H39A H 0.3471 1.1594 0.9626 0.082 Uiso 0.5 1 calc R . P A 2 C40A C 0.4749(7) 1.1289(5) 0.8838(6) 0.070(3) Uani 0.5 1 d DG . P A 2 H40A H 0.5505 1.0659 0.9119 0.084 Uiso 0.5 1 calc R . P A 2 C35 C 0.4394(8) 1.2232(8) 0.7734(3) 0.066(2) Uani 0.5 1 d D . P B 1 H35 H 0.4890 1.2178 0.7334 0.079 Uiso 0.5 1 calc R . P B 1 C36 C 0.3015(9) 1.3052(5) 0.7673(4) 0.060(2) Uani 0.5 1 d DG . P B 1 H36 H 0.2588 1.3547 0.7230 0.072 Uiso 0.5 1 calc R . P B 1 C37 C 0.2273(5) 1.3132(8) 0.8272(7) 0.065(2) Uani 0.5 1 d DG . P B 1 H37 H 0.1350 1.3681 0.8230 0.078 Uiso 0.5 1 calc R . P B 1 C38 C 0.2910(12) 1.2393(10) 0.8933(4) 0.087(4) Uani 0.5 1 d DG . P B 1 H38 H 0.2414 1.2447 0.9334 0.104 Uiso 0.5 1 calc R . P B 1 C39 C 0.4289(13) 1.1573(8) 0.8995(3) 0.068(3) Uani 0.5 1 d DG . P B 1 H39 H 0.4716 1.1078 0.9437 0.081 Uiso 0.5 1 calc R . P B 1 C40 C 0.5031(5) 1.1492(7) 0.8396(5) 0.068(3) Uani 0.5 1 d DG . P B 1 H40 H 0.5954 1.0944 0.8437 0.081 Uiso 0.5 1 calc R . P B 1 C41 C 0.8651(4) 1.0078(3) 1.0001(2) 0.0776(10) Uani 1 1 d . . . . . H41 H 0.7737 1.0133 1.0003 0.093 Uiso 1 1 calc R . . . . C42 C 0.9046(4) 1.0766(3) 0.9448(2) 0.0762(10) Uani 1 1 d . . . . . H42 H 0.8397 1.1286 0.9072 0.091 Uiso 1 1 calc R . . . . C43 C 1.0384(4) 1.0703(3) 0.9438(2) 0.0788(9) Uani 1 1 d . . . . . H43 H 1.0642 1.1178 0.9060 0.095 Uiso 1 1 calc R . . . . C44 C 0.9132(3) 0.9552(3) 0.54012(18) 0.0658(7) Uani 1 1 d . . . . . H44 H 0.8539 0.9257 0.5673 0.079 Uiso 1 1 calc R . . . . C45 C 1.0489(3) 0.9169(3) 0.56406(18) 0.0735(9) Uani 1 1 d . . . . . H45 H 1.0831 0.8599 0.6074 0.088 Uiso 1 1 calc R . . . . C46 C 1.1353(3) 0.9625(4) 0.5241(2) 0.0821(10) Uani 1 1 d . . . . . H46 H 1.2275 0.9372 0.5410 0.098 Uiso 1 1 calc 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 0.02006(13) 0.04613(18) 0.02264(14) -0.00966(11) 0.00484(10) -0.01464(12) S1 0.0288(2) 0.1016(5) 0.0302(3) -0.0287(3) 0.01235(19) -0.0358(3) O1 0.0387(7) 0.0545(9) 0.0326(7) -0.0176(6) 0.0134(6) -0.0282(7) O2 0.0347(8) 0.0985(14) 0.0362(8) -0.0284(9) 0.0137(6) -0.0391(9) N1 0.0213(7) 0.0356(8) 0.0266(7) -0.0098(6) 0.0063(6) -0.0130(6) N2 0.0198(7) 0.0346(8) 0.0265(7) -0.0091(6) 0.0059(6) -0.0109(6) C1 0.0212(8) 0.0287(9) 0.0217(8) -0.0024(7) 0.0027(6) -0.0094(7) C2 0.0241(9) 0.0538(13) 0.0423(11) -0.0204(10) 0.0144(8) -0.0204(9) C3 0.0217(9) 0.0559(13) 0.0468(12) -0.0214(10) 0.0060(8) -0.0168(9) C4 0.0263(9) 0.0473(12) 0.0368(10) -0.0168(9) 0.0080(8) -0.0201(9) C5 0.0210(8) 0.0358(10) 0.0262(9) -0.0104(7) 0.0086(7) -0.0125(7) C6 0.0260(9) 0.0378(10) 0.0282(9) -0.0073(8) 0.0086(7) -0.0145(8) C7 0.0318(10) 0.0530(13) 0.0275(9) -0.0115(9) 0.0073(8) -0.0195(9) C8 0.0337(10) 0.0552(13) 0.0411(11) -0.0254(10) 0.0106(9) -0.0229(10) C9 0.0299(10) 0.0369(11) 0.0521(12) -0.0182(9) 0.0079(9) -0.0151(8) C10 0.0268(9) 0.0361(10) 0.0347(10) -0.0084(8) 0.0067(7) -0.0142(8) C11 0.0361(10) 0.0378(11) 0.0290(9) -0.0033(8) 0.0067(8) -0.0139(9) C12 0.0358(11) 0.0417(12) 0.0450(12) -0.0006(10) 0.0078(9) -0.0085(9) C13 0.0484(13) 0.0430(13) 0.0553(14) 0.0001(11) 0.0152(11) -0.0211(11) C14 0.0445(12) 0.0347(11) 0.0402(12) -0.0029(9) 0.0014(9) -0.0102(9) C15 0.0641(17) 0.0563(16) 0.0650(18) 0.0160(14) 0.0148(14) -0.0195(14) C16 0.0512(15) 0.0570(17) 0.0629(17) -0.0028(13) -0.0032(13) 0.0032(13) C17 0.0232(8) 0.0468(11) 0.0246(9) -0.0151(8) 0.0058(7) -0.0167(8) C18 0.0260(9) 0.0488(12) 0.0355(10) -0.0178(9) 0.0053(8) -0.0102(9) C19 0.0290(10) 0.0669(16) 0.0437(12) -0.0295(11) 0.0072(9) -0.0080(10) C20 0.0315(11) 0.092(2) 0.0396(12) -0.0353(13) 0.0138(9) -0.0234(12) C21 0.0415(12) 0.0830(18) 0.0258(10) -0.0150(11) 0.0101(9) -0.0366(12) C22 0.0311(10) 0.0571(13) 0.0263(9) -0.0129(9) 0.0044(7) -0.0254(9) C23 0.0452(12) 0.0407(12) 0.0447(13) -0.0088(10) 0.0085(10) -0.0005(10) C24 0.093(2) 0.0553(16) 0.0464(15) -0.0108(12) -0.0199(15) -0.0119(15) C25 0.0704(19) 0.0554(17) 0.074(2) -0.0027(14) -0.0130(15) -0.0194(14) C26 0.0487(12) 0.0513(13) 0.0297(10) -0.0029(9) 0.0021(9) -0.0296(11) C27 0.0708(17) 0.0659(17) 0.0488(14) 0.0043(12) -0.0108(12) -0.0452(15) C28 0.0574(15) 0.0586(16) 0.0582(16) -0.0028(12) -0.0178(12) -0.0277(13) C29 0.0313(10) 0.0517(13) 0.0399(11) -0.0196(10) 0.0097(8) -0.0211(9) C30 0.0645(16) 0.096(2) 0.0359(12) -0.0273(13) 0.0190(11) -0.0485(16) C31 0.0386(13) 0.0567(16) 0.096(2) -0.0337(16) 0.0019(13) -0.0151(12) C32 0.0320(11) 0.0816(18) 0.0392(12) -0.0289(12) 0.0094(9) -0.0275(11) C33 0.0426(14) 0.126(3) 0.0540(16) -0.0425(18) -0.0129(12) 0.0083(16) C34 0.0667(18) 0.137(3) 0.084(2) -0.061(2) 0.0314(16) -0.077(2) B1 0.0218(9) 0.0549(14) 0.0267(10) -0.0088(10) 0.0031(8) -0.0156(9) C35A 0.071(6) 0.059(6) 0.111(10) -0.035(6) 0.033(6) -0.026(5) C36A 0.107(10) 0.068(8) 0.076(6) -0.028(5) 0.046(6) -0.046(7) C37A 0.068(5) 0.060(4) 0.053(6) -0.005(4) 0.011(4) -0.022(4) C38A 0.061(5) 0.080(6) 0.054(5) -0.020(5) 0.016(5) -0.028(4) C39A 0.059(5) 0.080(6) 0.075(5) -0.033(4) 0.005(4) -0.028(5) C40A 0.051(5) 0.071(5) 0.098(8) -0.042(6) 0.010(5) -0.021(4) C35 0.060(6) 0.049(5) 0.076(5) -0.015(4) 0.014(4) -0.010(4) C36 0.062(5) 0.062(5) 0.061(5) -0.021(4) 0.020(4) -0.026(4) C37 0.059(4) 0.090(6) 0.061(6) -0.033(6) 0.027(5) -0.037(4) C38 0.087(8) 0.112(11) 0.072(6) -0.039(7) 0.022(6) -0.042(8) C39 0.072(7) 0.066(5) 0.064(4) -0.023(4) 0.008(4) -0.022(5) C40 0.074(5) 0.058(5) 0.067(6) -0.022(4) 0.006(4) -0.018(4) C41 0.0711(19) 0.0527(17) 0.111(3) -0.0363(19) -0.0120(19) -0.0161(15) C42 0.086(2) 0.0401(15) 0.092(2) -0.0198(15) -0.0262(19) -0.0100(15) C43 0.090(2) 0.0505(17) 0.094(2) -0.0204(17) -0.0139(19) -0.0232(16) C44 0.0655(17) 0.0640(18) 0.079(2) -0.0284(16) 0.0061(15) -0.0305(15) C45 0.0674(19) 0.0587(18) 0.073(2) -0.0091(15) -0.0070(16) -0.0065(15) C46 0.0511(16) 0.099(3) 0.086(2) -0.022(2) -0.0123(16) -0.0185(17) 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' N N 0.0311 0.0180 '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' S S 0.3331 0.5567 '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 C1 Cu1 S1 172.81(5) . . ? B1 S1 Cu1 101.43(7) . . ? B1 O1 C29 107.07(16) . . ? B1 O2 C32 107.25(16) . . ? C1 N1 C2 124.27(15) . . ? C1 N1 C5 121.36(14) . . ? C5 N1 C2 114.26(14) . . ? C1 N2 C4 125.38(15) . . ? C1 N2 C17 119.80(14) . . ? C17 N2 C4 114.67(14) . . ? N1 C1 Cu1 124.50(13) . . ? N1 C1 N2 117.05(15) . . ? N2 C1 Cu1 118.43(12) . . ? N1 C2 C3 109.59(15) . . ? C2 C3 C4 109.43(17) . . ? N2 C4 C3 109.69(16) . . ? C6 C5 N1 118.86(17) . . ? C6 C5 C10 122.07(17) . . ? C10 C5 N1 118.76(16) . . ? C5 C6 C7 117.41(18) . . ? C5 C6 C11 122.83(17) . . ? C7 C6 C11 119.73(18) . . ? C8 C7 C6 121.22(19) . . ? C7 C8 C9 120.43(19) . . ? C8 C9 C10 120.8(2) . . ? C5 C10 C14 121.44(18) . . ? C9 C10 C5 117.97(18) . . ? C9 C10 C14 120.53(19) . . ? C6 C11 C12 109.67(18) . . ? C6 C11 C13 112.04(17) . . ? C13 C11 C12 110.95(18) . . ? C10 C14 C15 109.5(2) . . ? C10 C14 C16 113.2(2) . . ? C15 C14 C16 110.4(2) . . ? C18 C17 N2 118.41(17) . . ? C22 C17 N2 118.40(18) . . ? C22 C17 C18 123.00(18) . . ? C17 C18 C19 117.3(2) . . ? C17 C18 C23 122.46(17) . . ? C19 C18 C23 120.1(2) . . ? C20 C19 C18 120.8(2) . . ? C19 C20 C21 120.5(2) . . ? C20 C21 C22 121.4(2) . . ? C17 C22 C21 116.9(2) . . ? C17 C22 C26 122.27(18) . . ? C21 C22 C26 120.8(2) . . ? C18 C23 C24 109.7(2) . . ? C18 C23 C25 113.8(2) . . ? C25 C23 C24 109.9(2) . . ? C22 C26 C27 111.8(2) . . ? C22 C26 C28 112.3(2) . . ? C28 C26 C27 110.90(19) . . ? O1 C29 C30 109.16(18) . . ? O1 C29 C31 106.92(18) . . ? O1 C29 C32 102.33(16) . . ? C30 C29 C32 114.68(19) . . ? C31 C29 C30 110.5(2) . . ? C31 C29 C32 112.6(2) . . ? O2 C32 C29 101.62(16) . . ? O2 C32 C33 107.1(2) . . ? O2 C32 C34 109.8(2) . . ? C33 C32 C29 112.8(2) . . ? C34 C32 C29 115.6(2) . . ? C34 C32 C33 109.3(2) . . ? O1 B1 S1 125.45(16) . . ? O1 B1 O2 111.48(18) . . ? O2 B1 S1 123.06(15) . . ? C36A C35A C40A 120.0 . . ? C37A C36A C35A 120.0 . . ? C36A C37A C38A 120.0 . . ? C37A C38A C39A 120.0 . . ? C40A C39A C38A 120.0 . . ? C39A C40A C35A 120.0 . . ? C36 C35 C40 120.0 . . ? C35 C36 C37 120.0 . . ? C38 C37 C36 120.0 . . ? C37 C38 C39 120.0 . . ? C40 C39 C38 120.0 . . ? C39 C40 C35 120.0 . . ? C42 C41 C43 119.7(3) . 2_777 ? C41 C42 C43 121.0(3) . . ? C42 C43 C41 119.3(4) . 2_777 ? C45 C44 C46 119.5(3) . 2_776 ? C44 C45 C46 119.9(3) . . ? C44 C46 C45 120.6(3) 2_776 . ? 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 S1 2.1426(5) . ? Cu1 C1 1.9038(17) . ? S1 B1 1.788(2) . ? O1 C29 1.457(2) . ? O1 B1 1.373(2) . ? O2 C32 1.452(2) . ? O2 B1 1.381(3) . ? N1 C1 1.335(2) . ? N1 C2 1.481(2) . ? N1 C5 1.444(2) . ? N2 C1 1.345(2) . ? N2 C4 1.475(2) . ? N2 C17 1.449(2) . ? C2 C3 1.506(3) . ? C3 C4 1.508(3) . ? C5 C6 1.399(3) . ? C5 C10 1.402(3) . ? C6 C7 1.401(3) . ? C6 C11 1.513(3) . ? C7 C8 1.372(3) . ? C8 C9 1.380(3) . ? C9 C10 1.392(3) . ? C10 C14 1.517(3) . ? C11 C12 1.533(3) . ? C11 C13 1.532(3) . ? C14 C15 1.530(3) . ? C14 C16 1.530(3) . ? C17 C18 1.400(3) . ? C17 C22 1.393(3) . ? C18 C19 1.404(3) . ? C18 C23 1.518(3) . ? C19 C20 1.371(4) . ? C20 C21 1.378(4) . ? C21 C22 1.401(3) . ? C22 C26 1.515(3) . ? C23 C24 1.531(4) . ? C23 C25 1.520(4) . ? C26 C27 1.528(3) . ? C26 C28 1.528(3) . ? C29 C30 1.513(3) . ? C29 C31 1.505(3) . ? C29 C32 1.539(3) . ? C32 C33 1.534(4) . ? C32 C34 1.500(4) . ? C35A C36A 1.3900 . ? C35A C40A 1.3900 . ? C36A C37A 1.3900 . ? C37A C38A 1.3900 . ? C38A C39A 1.3900 . ? C39A C40A 1.3900 . ? C35 C36 1.3900 . ? C35 C40 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C41 C42 1.366(5) . ? C41 C43 1.386(5) 2_777 ? C42 C43 1.369(5) . ? C43 C41 1.386(5) 2_777 ? C44 C45 1.361(4) . ? C44 C46 1.366(5) 2_776 ? C45 C46 1.374(5) . ? C46 C44 1.366(5) 2_776 ?