#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270120 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708611.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_7708611 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 'C46 H66 B Cu N4 O2 S' _chemical_formula_sum 'C46 H66 B Cu N4 O2 S' _chemical_formula_weight 813.43 _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 2021-07-09 _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 93.5520(10) _cell_angle_beta 103.108(2) _cell_angle_gamma 90.5140(10) _cell_formula_units_Z 2 _cell_length_a 10.9964(2) _cell_length_b 11.2752(2) _cell_length_c 19.2382(3) _cell_measurement_reflns_used 19410 _cell_measurement_temperature 150.01(10) _cell_measurement_theta_max 73.0140 _cell_measurement_theta_min 3.9080 _cell_volume 2318.02(7) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _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 0.999 _diffrn_measured_fraction_theta_max 0.994 _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 0.0195 _diffrn_reflns_av_unetI/netI 0.0206 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27517 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.127 _diffrn_reflns_theta_min 3.929 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.377 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.93770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.165 _exptl_crystal_description block _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.188 _exptl_crystal_size_mid 0.155 _exptl_crystal_size_min 0.084 _refine_diff_density_max 0.483 _refine_diff_density_min -0.267 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 512 _refine_ls_number_reflns 9228 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0316 _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^)+(0.0429P)^2^+0.9728P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0842 _refine_ls_wR_factor_ref 0.0855 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8771 _reflns_number_total 9228 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL s20djl21 CELL 1.54184 10.9964 11.2752 19.2382 93.552 103.108 90.514 ZERR 2 0.0002 0.0002 0.0003 0.001 0.002 0.001 LATT 1 SFAC C H B Cu N O S UNIT 92 132 2 2 8 4 2 L.S. 13 PLAN 20 HTAB C33 N4 HTAB C40 S1 BOND list 4 fmap 2 TEMP -123 acta OMIT -2 3 7 OMIT 0 0 3 REM REM REM WGHT 0.042900 0.972800 FVAR 0.52594 CU1 4 0.348053 0.678159 0.747160 11.00000 0.02222 0.01494 = 0.02121 0.00137 0.00404 0.00094 S1 7 0.330507 0.443027 0.819760 11.00000 0.02875 0.02129 = 0.02127 0.00144 0.00258 0.00194 O1 6 0.603850 0.506234 0.782263 11.00000 0.02749 0.03132 = 0.04515 -0.00808 0.00776 0.00286 O2 6 0.522169 0.368527 0.691122 11.00000 0.03511 0.03140 = 0.03791 -0.00553 0.00688 0.00757 N1 5 0.354518 0.897139 0.828793 11.00000 0.02020 0.01757 = 0.02223 -0.00074 0.00369 0.00053 N2 5 0.308103 0.920777 0.708458 11.00000 0.02442 0.01621 = 0.02376 0.00299 0.00636 0.00335 N3 5 0.259478 0.432463 0.695589 11.00000 0.03119 0.01954 = 0.02174 0.00178 0.00134 -0.00148 N4 5 0.127038 0.298355 0.735929 11.00000 0.02872 0.02259 = 0.02833 0.00149 0.00415 0.00027 C1 1 0.334334 0.847649 0.762059 11.00000 0.01376 0.01979 = 0.02281 0.00183 0.00420 0.00054 C2 1 0.348700 1.025917 0.846784 11.00000 0.03089 0.02045 = 0.02949 -0.00489 0.00499 0.00299 AFIX 23 H2A 2 0.403467 1.046877 0.893116 11.00000 -1.20000 H2B 2 0.264184 1.046282 0.849221 11.00000 -1.20000 AFIX 0 C3 1 0.388588 1.094204 0.790054 11.00000 0.03214 0.01589 = 0.04218 -0.00093 0.00926 -0.00027 AFIX 23 H3A 2 0.377202 1.178549 0.798918 11.00000 -1.20000 H3B 2 0.476364 1.081714 0.791803 11.00000 -1.20000 AFIX 0 C4 1 0.311357 1.052243 0.717217 11.00000 0.03371 0.01659 = 0.03400 0.00554 0.01165 0.00537 AFIX 23 H4A 2 0.226985 1.080796 0.711778 11.00000 -1.20000 H4B 2 0.346895 1.084537 0.680433 11.00000 -1.20000 AFIX 0 C5 1 0.388879 0.821590 0.887715 11.00000 0.02414 0.02223 = 0.01857 -0.00162 0.00283 0.00090 C6 1 0.515842 0.809727 0.918622 11.00000 0.02571 0.03268 = 0.02686 -0.00092 0.00081 0.00059 C7 1 0.547443 0.738604 0.976439 11.00000 0.03103 0.05104 = 0.03440 0.00880 -0.00552 0.00508 AFIX 43 H7 2 0.631052 0.729856 0.998491 11.00000 -1.20000 AFIX 0 C8 1 0.456116 0.680927 1.001409 11.00000 0.04884 0.05442 = 0.03141 0.01828 0.00050 0.00559 AFIX 43 H8 2 0.478742 0.633166 1.039770 11.00000 -1.20000 AFIX 0 C9 1 0.331504 0.693722 0.969796 11.00000 0.04101 0.04264 = 0.03066 0.01182 0.00968 -0.00099 AFIX 43 H9 2 0.271140 0.653553 0.986835 11.00000 -1.20000 AFIX 0 C10 1 0.294559 0.765735 0.912821 11.00000 0.02748 0.02793 = 0.02390 0.00072 0.00616 0.00048 C11 1 0.616653 0.870589 0.890172 11.00000 0.02053 0.04157 = 0.03744 0.00056 0.00128 -0.00205 AFIX 13 H11 2 0.575177 0.911550 0.848053 11.00000 -1.20000 AFIX 0 C12 1 0.704398 0.780435 0.866262 11.00000 0.03179 0.05474 = 0.05684 -0.00822 0.01286 -0.00079 AFIX 137 H12A 2 0.748302 0.740470 0.906822 11.00000 -1.50000 H12B 2 0.763348 0.820931 0.845562 11.00000 -1.50000 H12C 2 0.656649 0.723287 0.831388 11.00000 -1.50000 AFIX 0 C13 1 0.689853 0.964145 0.944918 11.00000 0.03922 0.04965 = 0.05570 -0.00938 0.00733 -0.01177 AFIX 137 H13A 2 0.633278 1.020960 0.958195 11.00000 -1.50000 H13B 2 0.749484 1.004001 0.924410 11.00000 -1.50000 H13C 2 0.732811 0.926281 0.986563 11.00000 -1.50000 AFIX 0 C14 1 0.156811 0.781140 0.879792 11.00000 0.02365 0.03216 = 0.03501 0.00566 0.00987 -0.00011 AFIX 13 H14 2 0.150390 0.845278 0.847110 11.00000 -1.20000 AFIX 0 C15 1 0.097296 0.669376 0.836194 11.00000 0.02941 0.05414 = 0.05730 -0.01354 0.00111 -0.00047 AFIX 137 H15A 2 0.142391 0.648131 0.800151 11.00000 -1.50000 H15B 2 0.012008 0.684183 0.813790 11.00000 -1.50000 H15C 2 0.100018 0.605450 0.867192 11.00000 -1.50000 AFIX 0 C16 1 0.084552 0.817345 0.935902 11.00000 0.03489 0.05971 = 0.05119 -0.00534 0.01871 0.00178 AFIX 137 H16A 2 0.086654 0.754716 0.967732 11.00000 -1.50000 H16B 2 -0.000519 0.831790 0.912875 11.00000 -1.50000 H16C 2 0.121815 0.888429 0.962591 11.00000 -1.50000 AFIX 0 C17 1 0.276289 0.871125 0.635719 11.00000 0.02890 0.01972 = 0.02202 0.00635 0.00651 0.00539 C18 1 0.371814 0.849387 0.599343 11.00000 0.03370 0.02344 = 0.02947 0.00770 0.01205 0.00544 C19 1 0.337253 0.804820 0.528221 11.00000 0.04629 0.03329 = 0.02892 0.00579 0.01819 0.00816 AFIX 43 H19 2 0.398790 0.789128 0.503007 11.00000 -1.20000 AFIX 0 C20 1 0.213811 0.783606 0.494619 11.00000 0.05206 0.03827 = 0.02172 0.00220 0.00720 0.01024 AFIX 43 H20 2 0.192804 0.753945 0.447130 11.00000 -1.20000 AFIX 0 C21 1 0.121028 0.806195 0.531149 11.00000 0.03604 0.03824 = 0.02710 0.00185 -0.00170 0.00825 AFIX 43 H21 2 0.037985 0.791082 0.507966 11.00000 -1.20000 AFIX 0 C22 1 0.149899 0.851276 0.602195 11.00000 0.02937 0.02801 = 0.02524 0.00401 0.00422 0.00771 C23 1 0.508641 0.871478 0.635470 11.00000 0.03109 0.03723 = 0.03917 0.00281 0.01612 0.00182 AFIX 13 H23 2 0.513043 0.912149 0.682525 11.00000 -1.20000 AFIX 0 C24 1 0.577155 0.754710 0.646810 11.00000 0.03378 0.05114 = 0.07107 0.01992 0.01531 0.00949 AFIX 137 H24A 2 0.535309 0.704805 0.673150 11.00000 -1.50000 H24B 2 0.661469 0.770683 0.673167 11.00000 -1.50000 H24C 2 0.577801 0.715166 0.601248 11.00000 -1.50000 AFIX 0 C25 1 0.573764 0.951319 0.592859 11.00000 0.04964 0.04914 = 0.07586 0.01616 0.02387 -0.00887 AFIX 137 H25A 2 0.576778 0.910444 0.548020 11.00000 -1.50000 H25B 2 0.657201 0.970429 0.619606 11.00000 -1.50000 H25C 2 0.528169 1.023175 0.584218 11.00000 -1.50000 AFIX 0 C26 1 0.044977 0.879042 0.639835 11.00000 0.02515 0.03981 = 0.03287 -0.00185 0.00390 0.00553 AFIX 13 H26 2 0.082387 0.914762 0.687757 11.00000 -1.20000 AFIX 0 C27 1 -0.027092 0.766721 0.648210 11.00000 0.04584 0.05485 = 0.06371 -0.00320 0.02482 -0.00578 AFIX 137 H27A 2 -0.065874 0.730855 0.601815 11.00000 -1.50000 H27B 2 -0.090117 0.786757 0.673968 11.00000 -1.50000 H27C 2 0.029321 0.711806 0.674123 11.00000 -1.50000 AFIX 0 C28 1 -0.042379 0.969768 0.599585 11.00000 0.03933 0.05959 = 0.04606 -0.00170 0.00079 0.02382 AFIX 137 H28A 2 0.004863 1.040029 0.595593 11.00000 -1.50000 H28B 2 -0.105432 0.989989 0.625288 11.00000 -1.50000 H28C 2 -0.081307 0.936137 0.552653 11.00000 -1.50000 AFIX 0 C29 1 0.366428 0.506973 0.738847 11.00000 0.02898 0.01837 = 0.02242 0.00230 0.00371 0.00005 C30 1 0.212349 0.419117 0.617008 11.00000 0.04232 0.02313 = 0.02113 0.00335 -0.00103 -0.00059 C31 1 0.282638 0.508224 0.583103 11.00000 0.07016 0.03546 = 0.02578 0.00852 0.00410 -0.01105 AFIX 137 H31A 2 0.269844 0.587306 0.601163 11.00000 -1.50000 H31B 2 0.252095 0.501537 0.532116 11.00000 -1.50000 H31C 2 0.370198 0.491892 0.594699 11.00000 -1.50000 AFIX 0 C32 1 0.235502 0.292481 0.589985 11.00000 0.05079 0.02847 = 0.02497 -0.00064 0.00265 0.00028 AFIX 137 H32A 2 0.322950 0.276482 0.604044 11.00000 -1.50000 H32B 2 0.209052 0.284832 0.538777 11.00000 -1.50000 H32C 2 0.189007 0.236798 0.610204 11.00000 -1.50000 AFIX 0 C33 1 0.072389 0.443562 0.598743 11.00000 0.04935 0.04158 = 0.03598 0.00557 -0.00950 0.00960 AFIX 137 H33A 2 0.029581 0.389526 0.622195 11.00000 -1.50000 H33B 2 0.040734 0.432709 0.547936 11.00000 -1.50000 H33C 2 0.059063 0.523784 0.614640 11.00000 -1.50000 AFIX 0 C34 1 0.218140 0.375733 0.745580 11.00000 0.02733 0.01875 = 0.02319 0.00095 0.00227 0.00484 C35 1 0.091731 0.247328 0.792417 11.00000 0.02276 0.02474 = 0.03406 0.00454 0.00807 0.00648 C36 1 0.019210 0.141992 0.775522 11.00000 0.02596 0.02875 = 0.04570 0.00026 0.01264 0.00165 AFIX 43 H36 2 -0.002875 0.111566 0.728203 11.00000 -1.20000 AFIX 0 C37 1 -0.020294 0.082220 0.827427 11.00000 0.03324 0.03328 = 0.06351 0.00659 0.02198 -0.00085 AFIX 43 H37 2 -0.067174 0.011955 0.814655 11.00000 -1.20000 AFIX 0 C38 1 0.009214 0.125887 0.897902 11.00000 0.03851 0.04792 = 0.05449 0.01710 0.02495 0.00508 AFIX 43 H38 2 -0.016588 0.085322 0.932880 11.00000 -1.20000 AFIX 0 C39 1 0.078145 0.231519 0.915654 11.00000 0.03863 0.05362 = 0.03624 0.00793 0.01532 0.00462 AFIX 43 H39 2 0.097110 0.262466 0.962903 11.00000 -1.20000 AFIX 0 C40 1 0.119389 0.291961 0.864216 11.00000 0.03299 0.03560 = 0.03503 0.00305 0.01084 -0.00039 AFIX 43 H40 2 0.165653 0.362495 0.877414 11.00000 0.03821 AFIX 0 C41 1 0.704000 0.424240 0.777251 11.00000 0.02963 0.04160 = 0.04617 -0.00282 0.00580 0.01032 C42 1 0.709330 0.338209 0.835623 11.00000 0.05249 0.07202 = 0.04378 0.00985 0.00323 0.01821 AFIX 137 H42A 2 0.721724 0.381984 0.881189 11.00000 -1.50000 H42B 2 0.777318 0.285292 0.835891 11.00000 -1.50000 H42C 2 0.632312 0.293030 0.826647 11.00000 -1.50000 AFIX 0 C43 1 0.824944 0.494214 0.788114 11.00000 0.03145 0.05914 = 0.09216 -0.01700 0.01199 -0.00059 AFIX 137 H43A 2 0.814546 0.556905 0.755851 11.00000 -1.50000 H43B 2 0.889243 0.442583 0.778909 11.00000 -1.50000 H43C 2 0.848113 0.527742 0.836506 11.00000 -1.50000 AFIX 0 C44 1 0.656680 0.362866 0.701108 11.00000 0.03590 0.03439 = 0.04906 -0.00244 0.01339 0.00878 C45 1 0.691427 0.234247 0.691778 11.00000 0.05301 0.04157 = 0.06112 -0.00435 0.01238 0.01708 AFIX 137 H45A 2 0.659746 0.188321 0.724471 11.00000 -1.50000 H45B 2 0.780684 0.228781 0.701334 11.00000 -1.50000 H45C 2 0.655893 0.204048 0.643611 11.00000 -1.50000 AFIX 0 C46 1 0.691209 0.433048 0.642465 11.00000 0.06550 0.05584 = 0.05913 0.00919 0.03178 0.01945 AFIX 137 H46A 2 0.645202 0.401096 0.596515 11.00000 -1.50000 H46B 2 0.779097 0.427080 0.644929 11.00000 -1.50000 H46C 2 0.670983 0.514988 0.649170 11.00000 -1.50000 AFIX 0 B1 3 0.497959 0.459662 0.736674 11.00000 0.03264 0.01940 = 0.02793 0.00240 0.00799 0.00134 HKLF 4 REM s20djl21 REM R1 = 0.0316 for 8771 Fo > 4sig(Fo) and 0.0331 for all 9228 data REM 512 parameters refined using 0 restraints END WGHT 0.0429 0.9732 REM Highest difference peak 0.483, deepest hole -0.267, 1-sigma level 0.041 Q1 1 0.7813 0.5425 0.7308 11.00000 0.05 0.48 Q2 1 0.8221 0.4541 0.8518 11.00000 0.05 0.48 Q3 1 0.6728 0.2391 0.7855 11.00000 0.05 0.46 Q4 1 0.6772 0.3411 0.7458 11.00000 0.05 0.39 Q5 1 0.7418 0.3059 0.6763 11.00000 0.05 0.37 Q6 1 0.4333 0.8653 0.6175 11.00000 0.05 0.27 Q7 1 0.2142 0.8803 0.6143 11.00000 0.05 0.27 Q8 1 0.4281 0.4857 0.7348 11.00000 0.05 0.26 Q9 1 0.3413 0.7930 0.9051 11.00000 0.05 0.25 Q10 1 0.2301 0.7727 0.9006 11.00000 0.05 0.25 Q11 1 0.3157 0.4762 0.7145 11.00000 0.05 0.25 Q12 1 0.7479 0.4690 0.7775 11.00000 0.05 0.25 Q13 1 0.4521 0.8153 0.9039 11.00000 0.05 0.24 Q14 1 0.2178 0.8454 0.6261 11.00000 0.05 0.24 Q15 1 0.1005 0.8630 0.6219 11.00000 0.05 0.24 Q16 1 0.3448 1.0711 0.7524 11.00000 0.05 0.24 Q17 1 0.1360 0.8407 0.5662 11.00000 0.05 0.23 Q18 1 0.3595 0.5658 0.7372 11.00000 0.05 0.23 Q19 1 0.5203 0.7875 0.9488 11.00000 0.05 0.23 Q20 1 0.3241 0.7830 0.7518 11.00000 0.05 0.23 REM The information below was added by Olex2. REM REM R1 = 0.0316 for 8771 Fo > 4sig(Fo) and 0.0331 for all 27520 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.48, deepest hole -0.27 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0331 REM R1_gt = 0.0316 REM wR_ref = 0.0855 REM GOOF = 1.028 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 27520 REM Reflections_gt = 8771 REM Parameters = n/a REM Hole = -0.27 REM Peak = 0.48 REM Flack = n/a ; _cod_data_source_file d1dt03540a2.cif _cod_data_source_block s20djl21-cpd7 _cod_database_code 7708611 _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.a Ternary CH refined with riding coordinates: C11(H11), C14(H14), C23(H23), C26(H26) 2.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B) 2.c Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40) 2.d 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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B, H46C) ; 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 0.34805(2) 0.67816(2) 0.74716(2) 0.01959(6) Uani 1 1 d . . . . . S1 S 0.33051(3) 0.44303(3) 0.81976(2) 0.02426(8) Uani 1 1 d . . . . . O1 O 0.60385(10) 0.50623(9) 0.78226(6) 0.0352(2) Uani 1 1 d . . . . . O2 O 0.52217(10) 0.36853(9) 0.69112(6) 0.0353(2) Uani 1 1 d . . . . . N1 N 0.35452(10) 0.89714(9) 0.82879(6) 0.0203(2) Uani 1 1 d . . . . . N2 N 0.30810(10) 0.92078(9) 0.70846(6) 0.0212(2) Uani 1 1 d . . . . . N3 N 0.25948(11) 0.43246(10) 0.69559(6) 0.0249(2) Uani 1 1 d . . . . . N4 N 0.12704(11) 0.29836(10) 0.73593(6) 0.0269(2) Uani 1 1 d . . . . . C1 C 0.33433(11) 0.84765(11) 0.76206(7) 0.0188(2) Uani 1 1 d . . . . . C2 C 0.34870(13) 1.02592(12) 0.84678(8) 0.0275(3) Uani 1 1 d . . . . . H2A H 0.4035 1.0469 0.8931 0.033 Uiso 1 1 calc R . . . . H2B H 0.2642 1.0463 0.8492 0.033 Uiso 1 1 calc R . . . . C3 C 0.38859(14) 1.09420(12) 0.79005(8) 0.0301(3) Uani 1 1 d . . . . . H3A H 0.3772 1.1785 0.7989 0.036 Uiso 1 1 calc R . . . . H3B H 0.4764 1.0817 0.7918 0.036 Uiso 1 1 calc R . . . . C4 C 0.31136(13) 1.05224(11) 0.71722(8) 0.0273(3) Uani 1 1 d . . . . . H4A H 0.2270 1.0808 0.7118 0.033 Uiso 1 1 calc R . . . . H4B H 0.3469 1.0845 0.6804 0.033 Uiso 1 1 calc R . . . . C5 C 0.38888(12) 0.82159(11) 0.88771(7) 0.0221(2) Uani 1 1 d . . . . . C6 C 0.51584(13) 0.80973(13) 0.91862(8) 0.0294(3) Uani 1 1 d . . . . . C7 C 0.54744(15) 0.73860(16) 0.97644(9) 0.0406(4) Uani 1 1 d . . . . . H7 H 0.6311 0.7299 0.9985 0.049 Uiso 1 1 calc R . . . . C8 C 0.45612(18) 0.68093(17) 1.00141(9) 0.0456(4) Uani 1 1 d . . . . . H8 H 0.4787 0.6332 1.0398 0.055 Uiso 1 1 calc R . . . . C9 C 0.33150(16) 0.69372(15) 0.96980(8) 0.0375(3) Uani 1 1 d . . . . . H9 H 0.2711 0.6536 0.9868 0.045 Uiso 1 1 calc R . . . . C10 C 0.29456(13) 0.76573(12) 0.91282(7) 0.0264(3) Uani 1 1 d . . . . . C11 C 0.61665(13) 0.87059(14) 0.89017(9) 0.0341(3) Uani 1 1 d . . . . . H11 H 0.5752 0.9115 0.8481 0.041 Uiso 1 1 calc R . . . . C12 C 0.70440(16) 0.78043(17) 0.86626(11) 0.0479(4) Uani 1 1 d . . . . . H12A H 0.7483 0.7405 0.9068 0.072 Uiso 1 1 calc GR . . . . H12B H 0.7633 0.8209 0.8456 0.072 Uiso 1 1 calc GR . . . . H12C H 0.6566 0.7233 0.8314 0.072 Uiso 1 1 calc GR . . . . C13 C 0.68985(17) 0.96414(17) 0.94492(11) 0.0494(4) Uani 1 1 d . . . . . H13A H 0.6333 1.0210 0.9582 0.074 Uiso 1 1 calc GR . . . . H13B H 0.7495 1.0040 0.9244 0.074 Uiso 1 1 calc GR . . . . H13C H 0.7328 0.9263 0.9866 0.074 Uiso 1 1 calc GR . . . . C14 C 0.15681(13) 0.78114(13) 0.87979(8) 0.0296(3) Uani 1 1 d . . . . . H14 H 0.1504 0.8453 0.8471 0.036 Uiso 1 1 calc R . . . . C15 C 0.09730(16) 0.66938(17) 0.83619(11) 0.0491(4) Uani 1 1 d . . . . . H15A H 0.1424 0.6481 0.8002 0.074 Uiso 1 1 calc GR . . . . H15B H 0.0120 0.6842 0.8138 0.074 Uiso 1 1 calc GR . . . . H15C H 0.1000 0.6054 0.8672 0.074 Uiso 1 1 calc GR . . . . C16 C 0.08455(17) 0.81734(18) 0.93590(10) 0.0476(4) Uani 1 1 d . . . . . H16A H 0.0867 0.7547 0.9677 0.071 Uiso 1 1 calc GR . . . . H16B H -0.0005 0.8318 0.9129 0.071 Uiso 1 1 calc GR . . . . H16C H 0.1218 0.8884 0.9626 0.071 Uiso 1 1 calc GR . . . . C17 C 0.27629(13) 0.87112(11) 0.63572(7) 0.0232(3) Uani 1 1 d . . . . . C18 C 0.37181(14) 0.84939(12) 0.59934(8) 0.0278(3) Uani 1 1 d . . . . . C19 C 0.33725(16) 0.80482(13) 0.52822(8) 0.0344(3) Uani 1 1 d . . . . . H19 H 0.3988 0.7891 0.5030 0.041 Uiso 1 1 calc R . . . . C20 C 0.21381(17) 0.78361(14) 0.49462(8) 0.0375(3) Uani 1 1 d . . . . . H20 H 0.1928 0.7539 0.4471 0.045 Uiso 1 1 calc R . . . . C21 C 0.12103(15) 0.80620(14) 0.53115(8) 0.0352(3) Uani 1 1 d . . . . . H21 H 0.0380 0.7911 0.5080 0.042 Uiso 1 1 calc R . . . . C22 C 0.14990(13) 0.85128(12) 0.60220(7) 0.0277(3) Uani 1 1 d . . . . . C23 C 0.50864(14) 0.87148(14) 0.63547(9) 0.0345(3) Uani 1 1 d . . . . . H23 H 0.5130 0.9121 0.6825 0.041 Uiso 1 1 calc R . . . . C24 C 0.57716(17) 0.75471(17) 0.64681(12) 0.0507(5) Uani 1 1 d . . . . . H24A H 0.5353 0.7048 0.6732 0.076 Uiso 1 1 calc GR . . . . H24B H 0.6615 0.7707 0.6732 0.076 Uiso 1 1 calc GR . . . . H24C H 0.5778 0.7152 0.6012 0.076 Uiso 1 1 calc GR . . . . C25 C 0.5738(2) 0.95132(18) 0.59286(13) 0.0562(5) Uani 1 1 d . . . . . H25A H 0.5768 0.9104 0.5480 0.084 Uiso 1 1 calc GR . . . . H25B H 0.6572 0.9704 0.6196 0.084 Uiso 1 1 calc GR . . . . H25C H 0.5282 1.0232 0.5842 0.084 Uiso 1 1 calc GR . . . . C26 C 0.04498(13) 0.87904(14) 0.63983(8) 0.0332(3) Uani 1 1 d . . . . . H26 H 0.0824 0.9148 0.6878 0.040 Uiso 1 1 calc R . . . . C27 C -0.02709(19) 0.76672(18) 0.64821(12) 0.0532(5) Uani 1 1 d . . . . . H27A H -0.0659 0.7309 0.6018 0.080 Uiso 1 1 calc GR . . . . H27B H -0.0901 0.7868 0.6740 0.080 Uiso 1 1 calc GR . . . . H27C H 0.0293 0.7118 0.6741 0.080 Uiso 1 1 calc GR . . . . C28 C -0.04238(17) 0.96977(18) 0.59958(10) 0.0498(4) Uani 1 1 d . . . . . H28A H 0.0049 1.0400 0.5956 0.075 Uiso 1 1 calc GR . . . . H28B H -0.1054 0.9900 0.6253 0.075 Uiso 1 1 calc GR . . . . H28C H -0.0813 0.9361 0.5527 0.075 Uiso 1 1 calc GR . . . . C29 C 0.36643(13) 0.50697(11) 0.73885(7) 0.0236(3) Uani 1 1 d . . . . . C30 C 0.21235(15) 0.41912(12) 0.61701(7) 0.0301(3) Uani 1 1 d . . . . . C31 C 0.2826(2) 0.50822(15) 0.58310(9) 0.0447(4) Uani 1 1 d . . . . . H31A H 0.2698 0.5873 0.6012 0.067 Uiso 1 1 calc GR . . . . H31B H 0.2521 0.5015 0.5321 0.067 Uiso 1 1 calc GR . . . . H31C H 0.3702 0.4919 0.5947 0.067 Uiso 1 1 calc GR . . . . C32 C 0.23550(16) 0.29248(13) 0.58998(8) 0.0358(3) Uani 1 1 d . . . . . H32A H 0.3230 0.2765 0.6040 0.054 Uiso 1 1 calc GR . . . . H32B H 0.2091 0.2848 0.5388 0.054 Uiso 1 1 calc GR . . . . H32C H 0.1890 0.2368 0.6102 0.054 Uiso 1 1 calc GR . . . . C33 C 0.07239(17) 0.44356(16) 0.59874(9) 0.0452(4) Uani 1 1 d . . . . . H33A H 0.0296 0.3895 0.6222 0.068 Uiso 1 1 calc GR . . . . H33B H 0.0407 0.4327 0.5479 0.068 Uiso 1 1 calc GR . . . . H33C H 0.0591 0.5238 0.6146 0.068 Uiso 1 1 calc GR . . . . C34 C 0.21814(12) 0.37573(11) 0.74558(7) 0.0236(3) Uani 1 1 d . . . . . C35 C 0.09173(12) 0.24733(12) 0.79242(8) 0.0268(3) Uani 1 1 d . . . . . C36 C 0.01921(13) 0.14199(13) 0.77552(9) 0.0328(3) Uani 1 1 d . . . . . H36 H -0.0029 0.1116 0.7282 0.039 Uiso 1 1 calc R . . . . C37 C -0.02029(15) 0.08222(15) 0.82743(11) 0.0415(4) Uani 1 1 d . . . . . H37 H -0.0672 0.0120 0.8147 0.050 Uiso 1 1 calc R . . . . C38 C 0.00921(16) 0.12589(16) 0.89790(10) 0.0441(4) Uani 1 1 d . . . . . H38 H -0.0166 0.0853 0.9329 0.053 Uiso 1 1 calc R . . . . C39 C 0.07815(16) 0.23152(16) 0.91565(9) 0.0415(4) Uani 1 1 d . . . . . H39 H 0.0971 0.2625 0.9629 0.050 Uiso 1 1 calc R . . . . C40 C 0.11939(14) 0.29196(14) 0.86422(8) 0.0340(3) Uani 1 1 d . . . . . H40 H 0.1657 0.3625 0.8774 0.038(5) Uiso 1 1 calc R . . . . C41 C 0.70400(15) 0.42424(15) 0.77725(10) 0.0398(4) Uani 1 1 d . . . . . C42 C 0.7093(2) 0.3382(2) 0.83562(11) 0.0570(5) Uani 1 1 d . . . . . H42A H 0.7217 0.3820 0.8812 0.085 Uiso 1 1 calc GR . . . . H42B H 0.7773 0.2853 0.8359 0.085 Uiso 1 1 calc GR . . . . H42C H 0.6323 0.2930 0.8266 0.085 Uiso 1 1 calc GR . . . . C43 C 0.82494(18) 0.4942(2) 0.78811(14) 0.0622(6) Uani 1 1 d . . . . . H43A H 0.8145 0.5569 0.7559 0.093 Uiso 1 1 calc GR . . . . H43B H 0.8892 0.4426 0.7789 0.093 Uiso 1 1 calc GR . . . . H43C H 0.8481 0.5277 0.8365 0.093 Uiso 1 1 calc GR . . . . C44 C 0.65668(16) 0.36287(15) 0.70111(10) 0.0394(4) Uani 1 1 d . . . . . C45 C 0.69143(19) 0.23425(17) 0.69178(12) 0.0522(5) Uani 1 1 d . . . . . H45A H 0.6597 0.1883 0.7245 0.078 Uiso 1 1 calc GR . . . . H45B H 0.7807 0.2288 0.7013 0.078 Uiso 1 1 calc GR . . . . H45C H 0.6559 0.2040 0.6436 0.078 Uiso 1 1 calc GR . . . . C46 C 0.6912(2) 0.43305(19) 0.64247(12) 0.0570(5) Uani 1 1 d . . . . . H46A H 0.6452 0.4011 0.5965 0.086 Uiso 1 1 calc GR . . . . H46B H 0.7791 0.4271 0.6449 0.086 Uiso 1 1 calc GR . . . . H46C H 0.6710 0.5150 0.6492 0.086 Uiso 1 1 calc GR . . . . B1 B 0.49796(15) 0.45966(13) 0.73667(9) 0.0264(3) 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 0.02222(10) 0.01494(10) 0.02121(10) 0.00137(7) 0.00404(7) 0.00094(7) S1 0.02875(16) 0.02129(15) 0.02127(15) 0.00144(11) 0.00258(12) 0.00194(12) O1 0.0275(5) 0.0313(5) 0.0452(6) -0.0081(4) 0.0078(4) 0.0029(4) O2 0.0351(6) 0.0314(5) 0.0379(6) -0.0055(4) 0.0069(4) 0.0076(4) N1 0.0202(5) 0.0176(5) 0.0222(5) -0.0007(4) 0.0037(4) 0.0005(4) N2 0.0244(5) 0.0162(5) 0.0238(5) 0.0030(4) 0.0064(4) 0.0034(4) N3 0.0312(6) 0.0195(5) 0.0217(5) 0.0018(4) 0.0013(4) -0.0015(4) N4 0.0287(6) 0.0226(5) 0.0283(6) 0.0015(4) 0.0042(5) 0.0003(4) C1 0.0138(5) 0.0198(6) 0.0228(6) 0.0018(4) 0.0042(4) 0.0005(4) C2 0.0309(7) 0.0204(6) 0.0295(7) -0.0049(5) 0.0050(5) 0.0030(5) C3 0.0321(7) 0.0159(6) 0.0422(8) -0.0009(5) 0.0093(6) -0.0003(5) C4 0.0337(7) 0.0166(6) 0.0340(7) 0.0055(5) 0.0116(6) 0.0054(5) C5 0.0241(6) 0.0222(6) 0.0186(6) -0.0016(5) 0.0028(5) 0.0009(5) C6 0.0257(7) 0.0327(7) 0.0269(7) -0.0009(5) 0.0008(5) 0.0006(5) C7 0.0310(8) 0.0510(10) 0.0344(8) 0.0088(7) -0.0055(6) 0.0051(7) C8 0.0488(10) 0.0544(10) 0.0314(8) 0.0183(7) 0.0005(7) 0.0056(8) C9 0.0410(8) 0.0426(8) 0.0307(7) 0.0118(6) 0.0097(6) -0.0010(7) C10 0.0275(7) 0.0279(7) 0.0239(6) 0.0007(5) 0.0062(5) 0.0005(5) C11 0.0205(6) 0.0416(8) 0.0374(8) 0.0006(6) 0.0013(6) -0.0021(6) C12 0.0318(8) 0.0547(11) 0.0568(11) -0.0082(9) 0.0129(8) -0.0008(7) C13 0.0392(9) 0.0496(10) 0.0557(11) -0.0094(8) 0.0073(8) -0.0118(8) C14 0.0237(7) 0.0322(7) 0.0350(7) 0.0057(6) 0.0099(6) -0.0001(5) C15 0.0294(8) 0.0541(11) 0.0573(11) -0.0135(9) 0.0011(7) -0.0005(7) C16 0.0349(8) 0.0597(11) 0.0512(10) -0.0053(8) 0.0187(8) 0.0018(8) C17 0.0289(7) 0.0197(6) 0.0220(6) 0.0064(5) 0.0065(5) 0.0054(5) C18 0.0337(7) 0.0234(6) 0.0295(7) 0.0077(5) 0.0120(6) 0.0054(5) C19 0.0463(9) 0.0333(7) 0.0289(7) 0.0058(6) 0.0182(6) 0.0082(6) C20 0.0521(10) 0.0383(8) 0.0217(7) 0.0022(6) 0.0072(6) 0.0102(7) C21 0.0360(8) 0.0382(8) 0.0271(7) 0.0019(6) -0.0017(6) 0.0083(6) C22 0.0294(7) 0.0280(7) 0.0252(7) 0.0040(5) 0.0042(5) 0.0077(5) C23 0.0311(7) 0.0372(8) 0.0392(8) 0.0028(6) 0.0161(6) 0.0018(6) C24 0.0338(9) 0.0511(10) 0.0711(13) 0.0199(9) 0.0153(8) 0.0095(8) C25 0.0496(11) 0.0491(11) 0.0759(14) 0.0162(10) 0.0239(10) -0.0089(8) C26 0.0252(7) 0.0398(8) 0.0329(7) -0.0019(6) 0.0039(6) 0.0055(6) C27 0.0458(10) 0.0549(11) 0.0637(12) -0.0032(9) 0.0248(9) -0.0058(8) C28 0.0393(9) 0.0596(11) 0.0461(10) -0.0017(8) 0.0008(8) 0.0238(8) C29 0.0290(7) 0.0184(6) 0.0224(6) 0.0023(5) 0.0037(5) 0.0000(5) C30 0.0423(8) 0.0231(6) 0.0211(6) 0.0033(5) -0.0010(6) -0.0006(6) C31 0.0702(12) 0.0355(8) 0.0258(7) 0.0085(6) 0.0041(7) -0.0111(8) C32 0.0508(9) 0.0285(7) 0.0250(7) -0.0006(6) 0.0027(6) 0.0003(6) C33 0.0494(10) 0.0416(9) 0.0360(9) 0.0056(7) -0.0095(7) 0.0096(7) C34 0.0273(6) 0.0187(6) 0.0232(6) 0.0009(5) 0.0023(5) 0.0048(5) C35 0.0228(6) 0.0247(6) 0.0341(7) 0.0045(5) 0.0081(5) 0.0065(5) C36 0.0260(7) 0.0288(7) 0.0457(9) 0.0003(6) 0.0126(6) 0.0017(5) C37 0.0332(8) 0.0333(8) 0.0635(11) 0.0066(7) 0.0220(8) -0.0009(6) C38 0.0385(9) 0.0479(10) 0.0545(10) 0.0171(8) 0.0250(8) 0.0051(7) C39 0.0386(8) 0.0536(10) 0.0362(8) 0.0079(7) 0.0153(7) 0.0046(7) C40 0.0330(7) 0.0356(8) 0.0350(8) 0.0030(6) 0.0108(6) -0.0004(6) C41 0.0296(8) 0.0416(9) 0.0462(9) -0.0028(7) 0.0058(7) 0.0103(6) C42 0.0525(11) 0.0720(13) 0.0438(10) 0.0099(9) 0.0032(8) 0.0182(10) C43 0.0314(9) 0.0591(12) 0.0922(17) -0.0170(11) 0.0120(10) -0.0006(8) C44 0.0359(8) 0.0344(8) 0.0491(10) -0.0024(7) 0.0134(7) 0.0088(6) C45 0.0530(11) 0.0416(10) 0.0611(12) -0.0043(8) 0.0124(9) 0.0171(8) C46 0.0655(13) 0.0558(12) 0.0591(12) 0.0092(9) 0.0318(10) 0.0195(10) B1 0.0326(8) 0.0194(7) 0.0279(7) 0.0024(6) 0.0080(6) 0.0013(6) 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 C29 176.24(5) . . ? C34 S1 C29 74.77(6) . . ? B1 O1 C41 106.79(12) . . ? B1 O2 C44 107.37(12) . . ? C1 N1 C2 124.24(11) . . ? C1 N1 C5 118.63(10) . . ? C5 N1 C2 117.09(10) . . ? C1 N2 C4 125.26(11) . . ? C1 N2 C17 119.32(10) . . ? C17 N2 C4 115.41(10) . . ? C30 N3 C29 129.29(11) . . ? C34 N3 C29 102.91(10) . . ? C34 N3 C30 127.75(12) . . ? C34 N4 C35 122.39(12) . . ? N1 C1 Cu1 119.40(9) . . ? N1 C1 N2 117.26(11) . . ? N2 C1 Cu1 123.32(9) . . ? N1 C2 C3 109.28(11) . . ? C4 C3 C2 109.54(11) . . ? N2 C4 C3 110.39(11) . . ? C6 C5 N1 118.30(12) . . ? C6 C5 C10 122.63(12) . . ? C10 C5 N1 119.05(11) . . ? C5 C6 C11 121.71(13) . . ? C7 C6 C5 117.63(14) . . ? C7 C6 C11 120.65(13) . . ? C8 C7 C6 120.81(15) . . ? C9 C8 C7 120.42(15) . . ? C8 C9 C10 121.16(15) . . ? C5 C10 C14 122.22(12) . . ? C9 C10 C5 117.31(13) . . ? C9 C10 C14 120.46(13) . . ? C6 C11 C12 111.43(14) . . ? C6 C11 C13 111.50(14) . . ? C13 C11 C12 110.88(14) . . ? C10 C14 C15 111.95(13) . . ? C16 C14 C10 111.79(13) . . ? C16 C14 C15 110.01(14) . . ? C18 C17 N2 119.21(12) . . ? C22 C17 N2 118.79(12) . . ? C22 C17 C18 121.92(13) . . ? C17 C18 C23 121.97(13) . . ? C19 C18 C17 117.65(14) . . ? C19 C18 C23 120.37(13) . . ? C20 C19 C18 121.27(14) . . ? C19 C20 C21 120.26(14) . . ? C20 C21 C22 121.03(15) . . ? C17 C22 C26 122.64(13) . . ? C21 C22 C17 117.85(13) . . ? C21 C22 C26 119.50(13) . . ? C18 C23 C24 111.08(14) . . ? C18 C23 C25 111.69(14) . . ? C24 C23 C25 109.95(14) . . ? C22 C26 C27 111.51(13) . . ? C22 C26 C28 110.23(14) . . ? C27 C26 C28 111.02(15) . . ? S1 C29 Cu1 108.42(6) . . ? N3 C29 Cu1 118.51(9) . . ? N3 C29 S1 86.96(8) . . ? N3 C29 B1 114.97(11) . . ? B1 C29 Cu1 117.58(9) . . ? B1 C29 S1 104.09(9) . . ? N3 C30 C31 108.49(12) . . ? N3 C30 C32 109.31(11) . . ? N3 C30 C33 109.07(13) . . ? C31 C30 C32 109.68(14) . . ? C31 C30 C33 110.15(14) . . ? C33 C30 C32 110.11(13) . . ? N3 C34 S1 95.37(9) . . ? N4 C34 S1 136.78(11) . . ? N4 C34 N3 127.84(12) . . ? N4 C35 C36 116.44(13) . . ? N4 C35 C40 126.44(13) . . ? C36 C35 C40 117.10(14) . . ? C37 C36 C35 121.73(16) . . ? C38 C37 C36 120.60(16) . . ? C37 C38 C39 118.74(15) . . ? C38 C39 C40 121.29(17) . . ? C39 C40 C35 120.51(15) . . ? O1 C41 C42 106.82(14) . . ? O1 C41 C43 108.88(14) . . ? O1 C41 C44 102.13(12) . . ? C42 C41 C44 112.28(15) . . ? C43 C41 C42 111.12(17) . . ? C43 C41 C44 114.87(16) . . ? O2 C44 C41 102.33(12) . . ? O2 C44 C45 108.68(14) . . ? O2 C44 C46 106.55(15) . . ? C45 C44 C41 115.95(15) . . ? C45 C44 C46 109.60(15) . . ? C46 C44 C41 113.00(16) . . ? O1 B1 O2 112.69(13) . . ? O1 B1 C29 121.79(13) . . ? O2 B1 C29 125.51(13) . . ? 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 C1 1.9271(12) . ? Cu1 C29 1.9430(13) . ? S1 C29 1.8740(13) . ? S1 C34 1.7856(13) . ? O1 C41 1.4602(18) . ? O1 B1 1.367(2) . ? O2 C44 1.4502(19) . ? O2 B1 1.3762(18) . ? N1 C1 1.3374(16) . ? N1 C2 1.4770(16) . ? N1 C5 1.4438(16) . ? N2 C1 1.3421(16) . ? N2 C4 1.4806(16) . ? N2 C17 1.4392(17) . ? N3 C29 1.4944(17) . ? N3 C30 1.4804(17) . ? N3 C34 1.3454(18) . ? N4 C34 1.2958(18) . ? N4 C35 1.3884(18) . ? C2 C3 1.514(2) . ? C3 C4 1.510(2) . ? C5 C6 1.3990(19) . ? C5 C10 1.3996(19) . ? C6 C7 1.393(2) . ? C6 C11 1.519(2) . ? C7 C8 1.381(3) . ? C8 C9 1.380(2) . ? C9 C10 1.393(2) . ? C10 C14 1.5199(19) . ? C11 C12 1.529(2) . ? C11 C13 1.527(2) . ? C14 C15 1.525(2) . ? C14 C16 1.518(2) . ? C17 C18 1.4036(19) . ? C17 C22 1.403(2) . ? C18 C19 1.394(2) . ? C18 C23 1.519(2) . ? C19 C20 1.376(2) . ? C20 C21 1.381(2) . ? C21 C22 1.393(2) . ? C22 C26 1.520(2) . ? C23 C24 1.526(2) . ? C23 C25 1.530(2) . ? C26 C27 1.524(2) . ? C26 C28 1.532(2) . ? C29 B1 1.555(2) . ? C30 C31 1.526(2) . ? C30 C32 1.532(2) . ? C30 C33 1.531(2) . ? C35 C36 1.404(2) . ? C35 C40 1.405(2) . ? C36 C37 1.384(2) . ? C37 C38 1.379(3) . ? C38 C39 1.388(3) . ? C39 C40 1.390(2) . ? C41 C42 1.520(3) . ? C41 C43 1.507(3) . ? C41 C44 1.555(2) . ? C44 C45 1.513(2) . ? C44 C46 1.531(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C33 H33A N4 0.96 2.50 3.137(2) 124.2 . C40 H40 S1 0.93 2.52 3.1674(16) 127.0 .