#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270120 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708616.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_7708616 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 'C48 H62 B Cu N4 O3, C6 H6' _chemical_formula_sum 'C54 H68 B Cu N4 O3' _chemical_formula_weight 895.47 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-02-04 _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 90 _cell_angle_beta 107.2940(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.10410(10) _cell_length_b 20.9155(2) _cell_length_c 19.0050(2) _cell_measurement_reflns_used 20530 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 72.8740 _cell_measurement_theta_min 4.2040 _cell_volume 4973.38(8) _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 150.00(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 0.986 _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 0.0230 _diffrn_reflns_av_unetI/netI 0.0214 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 34742 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.162 _diffrn_reflns_theta_min 3.224 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.966 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90287 _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 1.196 _exptl_crystal_description plate _exptl_crystal_F_000 1912 _exptl_crystal_size_max 0.299 _exptl_crystal_size_mid 0.096 _exptl_crystal_size_min 0.048 _refine_diff_density_max 0.385 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.041 _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 580 _refine_ls_number_reflns 9839 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0330 _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^)+(0.0430P)^2^+2.1196P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0859 _refine_ls_wR_factor_ref 0.0888 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8893 _reflns_number_total 9839 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL s20djl15 CELL 1.54184 13.1041 20.9155 19.005 90 107.294 90 ZERR 4 0.0001 0.0002 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B Cu N O UNIT 216 272 4 4 16 12 L.S. 4 0 0 PLAN 2 BOND list 4 TEMP -123 fmap 2 53 acta REM REM REM WGHT 0.043000 2.119600 FVAR 0.31203 CU1 4 0.404233 0.290188 0.710407 11.00000 0.01896 0.01981 = 0.01889 -0.00424 0.00758 -0.00069 O1 6 0.524040 0.484143 0.888981 11.00000 0.02076 0.02394 = 0.03135 -0.00866 0.00519 -0.00258 O2 6 0.195655 0.399050 0.740207 11.00000 0.01674 0.02971 = 0.02502 -0.00102 0.00590 -0.00186 O3 6 0.267607 0.345170 0.851503 11.00000 0.02454 0.02420 = 0.02501 -0.00006 0.01029 -0.00184 N1 5 0.374838 0.170164 0.624690 11.00000 0.02301 0.01855 = 0.01998 -0.00263 0.00834 -0.00097 N2 5 0.449219 0.253632 0.579531 11.00000 0.02541 0.02007 = 0.01985 -0.00476 0.01002 -0.00329 N3 5 0.479875 0.392435 0.814458 11.00000 0.01779 0.01981 = 0.02105 -0.00295 0.00772 0.00113 N4 5 0.348524 0.450624 0.838824 11.00000 0.01792 0.02050 = 0.02321 -0.00391 0.00746 0.00097 C1 1 0.408489 0.231069 0.631787 11.00000 0.01632 0.02063 = 0.01947 -0.00077 0.00468 0.00069 C2 1 0.388040 0.124759 0.567822 11.00000 0.03280 0.02023 = 0.02593 -0.00631 0.01188 -0.00188 AFIX 23 H2A 2 0.321127 0.121208 0.528628 11.00000 -1.20000 H2B 2 0.406145 0.082789 0.589685 11.00000 -1.20000 AFIX 0 C3 1 0.474775 0.147050 0.536124 11.00000 0.03310 0.02660 = 0.03260 -0.01192 0.01619 -0.00263 AFIX 23 H3A 2 0.473816 0.121600 0.493264 11.00000 -1.20000 H3B 2 0.544211 0.142213 0.572425 11.00000 -1.20000 AFIX 0 C4 1 0.454942 0.216523 0.514612 11.00000 0.03646 0.02848 = 0.02279 -0.00838 0.01568 -0.00665 AFIX 23 H4A 2 0.512394 0.232715 0.497115 11.00000 -1.20000 H4B 2 0.388429 0.220771 0.475176 11.00000 -1.20000 AFIX 0 C5 1 0.326105 0.142352 0.676574 11.00000 0.02772 0.01698 = 0.02248 -0.00101 0.00983 -0.00104 C6 1 0.217118 0.127245 0.651586 11.00000 0.02818 0.02231 = 0.02671 -0.00207 0.01007 -0.00229 C7 1 0.172167 0.095350 0.699864 11.00000 0.03502 0.03151 = 0.03742 -0.00246 0.01764 -0.00821 AFIX 43 H7 2 0.099890 0.084987 0.684432 11.00000 -1.20000 AFIX 0 C8 1 0.233265 0.079062 0.769870 11.00000 0.05010 0.03140 = 0.03377 0.00360 0.02269 -0.00619 AFIX 43 H8 2 0.202403 0.057374 0.801122 11.00000 -1.20000 AFIX 0 C9 1 0.340258 0.094887 0.793712 11.00000 0.04701 0.03034 = 0.02513 0.00551 0.01171 0.00141 AFIX 43 H9 2 0.380293 0.084203 0.841437 11.00000 -1.20000 AFIX 0 C10 1 0.390000 0.126444 0.748247 11.00000 0.03237 0.02278 = 0.02384 0.00046 0.00776 0.00186 C11 1 0.145371 0.143277 0.574559 11.00000 0.02475 0.03152 = 0.02847 -0.00099 0.00557 -0.00389 AFIX 13 H11 2 0.189939 0.163156 0.547370 11.00000 -1.20000 AFIX 0 C12 1 0.096398 0.082466 0.533170 11.00000 0.04333 0.03939 = 0.03552 -0.00668 0.00537 -0.00950 AFIX 137 H12A 2 0.152391 0.053183 0.532228 11.00000 -1.50000 H12B 2 0.055985 0.093246 0.483619 11.00000 -1.50000 H12C 2 0.050139 0.062872 0.557734 11.00000 -1.50000 AFIX 0 C13 1 0.058486 0.191229 0.577269 11.00000 0.03646 0.04836 = 0.04469 -0.00273 0.00349 0.00860 AFIX 137 H13A 2 0.017202 0.174274 0.607078 11.00000 -1.50000 H13B 2 0.012595 0.198804 0.528248 11.00000 -1.50000 H13C 2 0.091132 0.230705 0.598182 11.00000 -1.50000 AFIX 0 C14 1 0.508826 0.140558 0.776729 11.00000 0.03222 0.03807 = 0.02766 0.00224 0.00247 0.00065 AFIX 13 H14 2 0.524076 0.176523 0.748367 11.00000 -1.20000 AFIX 0 C15 1 0.573603 0.084038 0.765477 11.00000 0.03401 0.10991 = 0.11823 -0.07605 -0.00655 0.01913 AFIX 137 H15A 2 0.558499 0.047809 0.791758 11.00000 -1.50000 H15B 2 0.648319 0.094163 0.783612 11.00000 -1.50000 H15C 2 0.555251 0.074141 0.713893 11.00000 -1.50000 AFIX 0 C16 1 0.544875 0.159124 0.857820 11.00000 0.05428 0.06257 = 0.04263 -0.01828 0.00334 -0.00949 AFIX 137 H16A 2 0.499168 0.192213 0.866340 11.00000 -1.50000 H16B 2 0.617184 0.174400 0.870947 11.00000 -1.50000 H16C 2 0.541013 0.122470 0.887325 11.00000 -1.50000 AFIX 0 C17 1 0.487829 0.318518 0.584920 11.00000 0.03698 0.02247 = 0.02272 -0.00440 0.01653 -0.00654 C18 1 0.414320 0.368759 0.565016 11.00000 0.05407 0.02649 = 0.02963 0.00047 0.02293 0.00212 C19 1 0.456009 0.430545 0.570452 11.00000 0.08644 0.02393 = 0.05548 0.00075 0.03249 0.00217 AFIX 43 H19 2 0.409540 0.465177 0.558468 11.00000 -1.20000 AFIX 0 C20 1 0.564687 0.441301 0.593228 11.00000 0.09893 0.02751 = 0.07096 -0.00994 0.03759 -0.02529 AFIX 43 H20 2 0.590431 0.482966 0.596297 11.00000 -1.20000 AFIX 0 C21 1 0.635543 0.391086 0.611480 11.00000 0.06014 0.04311 = 0.05681 -0.01578 0.02680 -0.02817 AFIX 43 H21 2 0.708640 0.399145 0.626808 11.00000 -1.20000 AFIX 0 C22 1 0.598726 0.328248 0.607198 11.00000 0.03954 0.03406 = 0.03169 -0.01069 0.01882 -0.01458 C23 1 0.295221 0.357887 0.534119 11.00000 0.04816 0.03992 = 0.03706 0.01198 0.02019 0.01610 AFIX 13 H23 2 0.281187 0.312438 0.539717 11.00000 -1.20000 AFIX 0 C24 1 0.259438 0.373518 0.452376 11.00000 0.07621 0.07644 = 0.03514 0.00443 0.01616 -0.00313 AFIX 137 H24A 2 0.271896 0.418002 0.445566 11.00000 -1.50000 H24B 2 0.184596 0.364397 0.432229 11.00000 -1.50000 H24C 2 0.299207 0.348035 0.427670 11.00000 -1.50000 AFIX 0 C25 1 0.230605 0.396269 0.573647 11.00000 0.06619 0.12660 = 0.05157 -0.00515 0.02354 0.04405 AFIX 137 H25A 2 0.249898 0.383616 0.624467 11.00000 -1.50000 H25B 2 0.155817 0.388485 0.550968 11.00000 -1.50000 H25C 2 0.245234 0.440979 0.570507 11.00000 -1.50000 AFIX 0 C26 1 0.677642 0.273216 0.626546 11.00000 0.02742 0.04643 = 0.03816 -0.01456 0.01390 -0.01052 AFIX 13 H26 2 0.636931 0.233315 0.614677 11.00000 -1.20000 AFIX 0 C27 1 0.755789 0.275461 0.580487 11.00000 0.03942 0.08202 = 0.05182 -0.02050 0.02483 -0.01192 AFIX 137 H27A 2 0.716498 0.274276 0.529066 11.00000 -1.50000 H27B 2 0.802970 0.239324 0.592439 11.00000 -1.50000 H27C 2 0.796836 0.314187 0.591114 11.00000 -1.50000 AFIX 0 C28 1 0.738221 0.272170 0.708762 11.00000 0.05819 0.07950 = 0.04032 -0.00977 0.01492 0.00834 AFIX 137 H28A 2 0.777773 0.311213 0.722094 11.00000 -1.50000 H28B 2 0.786646 0.236571 0.719220 11.00000 -1.50000 H28C 2 0.688305 0.268070 0.736627 11.00000 -1.50000 AFIX 0 C29 1 0.398015 0.358089 0.776703 11.00000 0.01995 0.02138 = 0.01824 0.00049 0.00719 -0.00047 C30 1 0.453736 0.449313 0.853167 11.00000 0.02087 0.01877 = 0.01945 -0.00086 0.00717 0.00148 C31 1 0.592503 0.380019 0.828626 11.00000 0.01724 0.02532 = 0.02031 -0.00487 0.00663 0.00125 C32 1 0.635346 0.326508 0.869177 11.00000 0.02677 0.03056 = 0.03147 0.00412 0.01444 0.00507 AFIX 43 H32 2 0.591036 0.297037 0.882267 11.00000 -1.20000 AFIX 0 C33 1 0.745321 0.317029 0.890296 11.00000 0.03011 0.04458 = 0.03231 0.00769 0.01137 0.01588 AFIX 43 H33 2 0.774727 0.280864 0.917197 11.00000 -1.20000 AFIX 0 C34 1 0.810673 0.361042 0.871471 11.00000 0.01829 0.05275 = 0.03366 -0.00722 0.00704 0.00684 AFIX 43 H34 2 0.884302 0.354947 0.886432 11.00000 -1.20000 AFIX 0 C35 1 0.767343 0.414225 0.830449 11.00000 0.02339 0.03835 = 0.04336 -0.00651 0.01604 -0.00502 AFIX 43 H35 2 0.811944 0.443522 0.817390 11.00000 -1.20000 AFIX 0 C36 1 0.657571 0.424336 0.808505 11.00000 0.02381 0.02733 = 0.03211 0.00066 0.01171 0.00085 AFIX 43 H36 2 0.628244 0.460145 0.780842 11.00000 -1.20000 AFIX 0 C37 1 0.301030 0.500482 0.869471 11.00000 0.01976 0.01902 = 0.02494 -0.00264 0.00975 0.00060 C38 1 0.327428 0.509056 0.945271 11.00000 0.02426 0.02208 = 0.02467 0.00046 0.00885 0.00255 AFIX 43 H38 2 0.379018 0.483232 0.976662 11.00000 -1.20000 AFIX 0 C39 1 0.276816 0.556181 0.974211 11.00000 0.02989 0.03242 = 0.02637 -0.00637 0.01157 0.00281 AFIX 43 H39 2 0.293962 0.561506 1.024979 11.00000 -1.20000 AFIX 0 C40 1 0.201053 0.595148 0.927699 11.00000 0.03462 0.03403 = 0.03869 -0.00890 0.01280 0.01255 AFIX 43 H40 2 0.166398 0.626249 0.947100 11.00000 -1.20000 AFIX 0 C41 1 0.176917 0.587749 0.852182 11.00000 0.03912 0.03779 = 0.03515 0.00014 0.00561 0.01967 AFIX 43 H41 2 0.127116 0.614623 0.820879 11.00000 -1.20000 AFIX 0 C42 1 0.226659 0.540358 0.822731 11.00000 0.03162 0.03258 = 0.02467 -0.00075 0.00654 0.00930 AFIX 43 H42 2 0.210056 0.535485 0.771932 11.00000 -1.20000 AFIX 0 C43 1 0.109580 0.369568 0.760338 11.00000 0.01813 0.03179 = 0.04095 -0.00165 0.01109 -0.00337 C44 1 0.167133 0.316029 0.814493 11.00000 0.02474 0.02548 = 0.03821 -0.00239 0.01530 -0.00455 C45 1 0.027956 0.345943 0.690255 11.00000 0.02468 0.05349 = 0.06117 -0.00348 -0.00318 -0.00958 AFIX 137 H45A 2 -0.007153 0.381891 0.661791 11.00000 -1.50000 H45B 2 -0.024004 0.319629 0.702903 11.00000 -1.50000 H45C 2 0.063525 0.321405 0.661853 11.00000 -1.50000 AFIX 0 C46 1 0.056612 0.418831 0.797676 11.00000 0.03034 0.03664 = 0.07034 0.00574 0.02925 0.00542 AFIX 137 H46A 2 0.105938 0.431302 0.843962 11.00000 -1.50000 H46B 2 -0.005917 0.400419 0.805987 11.00000 -1.50000 H46C 2 0.036572 0.455690 0.766511 11.00000 -1.50000 AFIX 0 C47 1 0.186328 0.256027 0.774553 11.00000 0.03477 0.02721 = 0.04808 -0.00839 0.01683 -0.00564 AFIX 137 H47A 2 0.216258 0.267819 0.736023 11.00000 -1.50000 H47B 2 0.119746 0.234196 0.753630 11.00000 -1.50000 H47C 2 0.235060 0.228314 0.808875 11.00000 -1.50000 AFIX 0 C48 1 0.112595 0.297888 0.872260 11.00000 0.04414 0.03526 = 0.05722 0.00271 0.03350 -0.00522 AFIX 137 H48A 2 0.151234 0.263599 0.902100 11.00000 -1.50000 H48B 2 0.040641 0.284411 0.848148 11.00000 -1.50000 H48C 2 0.111584 0.334237 0.902890 11.00000 -1.50000 AFIX 0 B1 3 0.293311 0.388196 0.798433 11.00000 0.01785 0.02155 = 0.02123 -0.00299 0.00765 -0.00030 C49 1 0.036959 0.574210 0.651762 11.00000 0.05876 0.06503 = 0.06096 0.01605 0.01023 0.02022 AFIX 43 H49 2 0.012967 0.553663 0.687264 11.00000 -1.20000 AFIX 0 C50 1 0.076264 0.539256 0.606125 11.00000 0.11098 0.04751 = 0.09700 0.00715 0.04695 0.01900 AFIX 43 H50 2 0.083038 0.495175 0.612134 11.00000 -1.20000 AFIX 0 C51 1 0.106372 0.568718 0.550666 11.00000 0.11981 0.09487 = 0.09831 -0.01777 0.05638 0.02268 AFIX 43 H51 2 0.130481 0.544651 0.517645 11.00000 -1.20000 AFIX 0 C52 1 0.100170 0.635962 0.544572 11.00000 0.10187 0.08668 = 0.10538 0.01147 0.06733 0.00419 AFIX 43 H52 2 0.119032 0.657277 0.507327 11.00000 -1.20000 AFIX 0 C53 1 0.065951 0.668120 0.594644 11.00000 0.09315 0.05233 = 0.12102 -0.00203 0.06687 -0.00479 AFIX 43 H53 2 0.065705 0.712570 0.593369 11.00000 -1.20000 AFIX 0 C54 1 0.031916 0.638322 0.646734 11.00000 0.07087 0.06378 = 0.06542 -0.00241 0.02407 0.01200 AFIX 43 H54 2 0.005253 0.661982 0.678798 11.00000 -1.20000 AFIX 0 HKLF 4 REM s20djl15 REM R1 = 0.0330 for 8893 Fo > 4sig(Fo) and 0.0368 for all 9839 data REM 580 parameters refined using 0 restraints END WGHT 0.0430 2.1196 REM Highest difference peak 0.385, deepest hole -0.357, 1-sigma level 0.041 Q1 1 0.1146 0.5995 0.5087 11.00000 0.05 0.39 Q2 1 0.0568 0.5406 0.5583 11.00000 0.05 0.34 REM The information below was added by Olex2. REM REM R1 = 0.0330 for 8893 Fo > 4sig(Fo) and 0.0368 for all 35359 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.39, deepest hole -0.36 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0368 REM R1_gt = 0.0330 REM wR_ref = 0.0888 REM GOOF = 1.032 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 35359 REM Reflections_gt = 8893 REM Parameters = n/a REM Hole = -0.36 REM Peak = 0.39 REM Flack = n/a ; _cod_data_source_file d1dt03540a2.cif _cod_data_source_block s20djl15-cpd4 _cod_database_code 7708616 _shelxl_version_number 2014-3 _chemical_oxdiff_usercomment 'colourless plate' _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), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54) 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), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C) ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 0.40423(2) 0.29019(2) 0.71041(2) 0.01879(6) Uani 1 1 d . . . . . O1 O 0.52404(8) 0.48414(5) 0.88898(5) 0.0259(2) Uani 1 1 d . . . . . O2 O 0.19566(7) 0.39905(5) 0.74021(5) 0.02389(19) Uani 1 1 d . . . . . O3 O 0.26761(8) 0.34517(5) 0.85150(5) 0.02395(19) Uani 1 1 d . . . . . N1 N 0.37484(9) 0.17016(5) 0.62469(6) 0.0201(2) Uani 1 1 d . . . . . N2 N 0.44922(9) 0.25363(5) 0.57953(6) 0.0211(2) Uani 1 1 d . . . . . N3 N 0.47988(8) 0.39244(5) 0.81446(6) 0.0191(2) Uani 1 1 d . . . . . N4 N 0.34852(9) 0.45062(5) 0.83882(6) 0.0203(2) Uani 1 1 d . . . . . C1 C 0.40849(10) 0.23107(6) 0.63179(7) 0.0189(2) Uani 1 1 d . . . . . C2 C 0.38804(12) 0.12476(6) 0.56782(8) 0.0256(3) Uani 1 1 d . . . . . H2A H 0.3211 0.1212 0.5286 0.031 Uiso 1 1 calc R . . . . H2B H 0.4061 0.0828 0.5897 0.031 Uiso 1 1 calc R . . . . C3 C 0.47477(12) 0.14705(7) 0.53612(8) 0.0294(3) Uani 1 1 d . . . . . H3A H 0.4738 0.1216 0.4933 0.035 Uiso 1 1 calc R . . . . H3B H 0.5442 0.1422 0.5724 0.035 Uiso 1 1 calc R . . . . C4 C 0.45494(12) 0.21652(7) 0.51461(8) 0.0278(3) Uani 1 1 d . . . . . H4A H 0.5124 0.2327 0.4971 0.033 Uiso 1 1 calc R . . . . H4B H 0.3884 0.2208 0.4752 0.033 Uiso 1 1 calc R . . . . C5 C 0.32610(11) 0.14235(6) 0.67657(7) 0.0219(3) Uani 1 1 d . . . . . C6 C 0.21712(11) 0.12724(7) 0.65159(8) 0.0253(3) Uani 1 1 d . . . . . C7 C 0.17217(13) 0.09535(7) 0.69986(9) 0.0332(3) Uani 1 1 d . . . . . H7 H 0.0999 0.0850 0.6844 0.040 Uiso 1 1 calc R . . . . C8 C 0.23326(14) 0.07906(8) 0.76987(9) 0.0362(3) Uani 1 1 d . . . . . H8 H 0.2024 0.0574 0.8011 0.043 Uiso 1 1 calc R . . . . C9 C 0.34026(14) 0.09489(7) 0.79371(8) 0.0339(3) Uani 1 1 d . . . . . H9 H 0.3803 0.0842 0.8414 0.041 Uiso 1 1 calc R . . . . C10 C 0.39000(12) 0.12644(7) 0.74825(8) 0.0265(3) Uani 1 1 d . . . . . C11 C 0.14537(11) 0.14328(7) 0.57456(8) 0.0288(3) Uani 1 1 d . . . . . H11 H 0.1899 0.1632 0.5474 0.035 Uiso 1 1 calc R . . . . C12 C 0.09640(15) 0.08247(8) 0.53317(9) 0.0408(4) Uani 1 1 d . . . . . H12A H 0.1524 0.0532 0.5322 0.061 Uiso 1 1 calc GR . . . . H12B H 0.0560 0.0932 0.4836 0.061 Uiso 1 1 calc GR . . . . H12C H 0.0501 0.0629 0.5577 0.061 Uiso 1 1 calc GR . . . . C13 C 0.05849(15) 0.19123(9) 0.57727(10) 0.0450(4) Uani 1 1 d . . . . . H13A H 0.0172 0.1743 0.6071 0.068 Uiso 1 1 calc GR . . . . H13B H 0.0126 0.1988 0.5282 0.068 Uiso 1 1 calc GR . . . . H13C H 0.0911 0.2307 0.5982 0.068 Uiso 1 1 calc GR . . . . C14 C 0.50883(13) 0.14056(8) 0.77673(8) 0.0340(3) Uani 1 1 d . . . . . H14 H 0.5241 0.1765 0.7484 0.041 Uiso 1 1 calc R . . . . C15 C 0.57360(18) 0.08404(15) 0.76548(18) 0.0937(12) Uani 1 1 d . . . . . H15A H 0.5585 0.0478 0.7918 0.141 Uiso 1 1 calc GR . . . . H15B H 0.6483 0.0942 0.7836 0.141 Uiso 1 1 calc GR . . . . H15C H 0.5553 0.0741 0.7139 0.141 Uiso 1 1 calc GR . . . . C16 C 0.54488(18) 0.15912(11) 0.85782(11) 0.0556(5) Uani 1 1 d . . . . . H16A H 0.4992 0.1922 0.8663 0.083 Uiso 1 1 calc GR . . . . H16B H 0.6172 0.1744 0.8709 0.083 Uiso 1 1 calc GR . . . . H16C H 0.5410 0.1225 0.8873 0.083 Uiso 1 1 calc GR . . . . C17 C 0.48783(12) 0.31852(7) 0.58492(7) 0.0257(3) Uani 1 1 d . . . . . C18 C 0.41432(15) 0.36876(7) 0.56502(8) 0.0345(3) Uani 1 1 d . . . . . C19 C 0.4560(2) 0.43054(8) 0.57045(11) 0.0528(5) Uani 1 1 d . . . . . H19 H 0.4095 0.4652 0.5585 0.063 Uiso 1 1 calc R . . . . C20 C 0.5647(2) 0.44130(9) 0.59323(13) 0.0631(6) Uani 1 1 d . . . . . H20 H 0.5904 0.4830 0.5963 0.076 Uiso 1 1 calc R . . . . C21 C 0.63554(18) 0.39109(9) 0.61148(11) 0.0513(5) Uani 1 1 d . . . . . H21 H 0.7086 0.3991 0.6268 0.062 Uiso 1 1 calc R . . . . C22 C 0.59873(13) 0.32825(8) 0.60720(8) 0.0333(3) Uani 1 1 d . . . . . C23 C 0.29522(15) 0.35789(9) 0.53412(9) 0.0401(4) Uani 1 1 d . . . . . H23 H 0.2812 0.3124 0.5397 0.048 Uiso 1 1 calc R . . . . C24 C 0.2594(2) 0.37352(13) 0.45238(11) 0.0627(6) Uani 1 1 d . . . . . H24A H 0.2719 0.4180 0.4456 0.094 Uiso 1 1 calc GR . . . . H24B H 0.1846 0.3644 0.4322 0.094 Uiso 1 1 calc GR . . . . H24C H 0.2992 0.3480 0.4277 0.094 Uiso 1 1 calc GR . . . . C25 C 0.2306(2) 0.39627(16) 0.57365(13) 0.0801(9) Uani 1 1 d . . . . . H25A H 0.2499 0.3836 0.6245 0.120 Uiso 1 1 calc GR . . . . H25B H 0.1558 0.3885 0.5510 0.120 Uiso 1 1 calc GR . . . . H25C H 0.2452 0.4410 0.5705 0.120 Uiso 1 1 calc GR . . . . C26 C 0.67764(13) 0.27322(9) 0.62655(9) 0.0364(4) Uani 1 1 d . . . . . H26 H 0.6369 0.2333 0.6147 0.044 Uiso 1 1 calc R . . . . C27 C 0.75579(16) 0.27546(12) 0.58049(12) 0.0553(5) Uani 1 1 d . . . . . H27A H 0.7165 0.2743 0.5291 0.083 Uiso 1 1 calc GR . . . . H27B H 0.8030 0.2393 0.5924 0.083 Uiso 1 1 calc GR . . . . H27C H 0.7968 0.3142 0.5911 0.083 Uiso 1 1 calc GR . . . . C28 C 0.73822(19) 0.27217(13) 0.70876(11) 0.0593(5) Uani 1 1 d . . . . . H28A H 0.7778 0.3112 0.7221 0.089 Uiso 1 1 calc GR . . . . H28B H 0.7866 0.2366 0.7192 0.089 Uiso 1 1 calc GR . . . . H28C H 0.6883 0.2681 0.7366 0.089 Uiso 1 1 calc GR . . . . C29 C 0.39802(10) 0.35809(6) 0.77670(7) 0.0195(2) Uani 1 1 d . . . . . C30 C 0.45374(10) 0.44931(6) 0.85317(7) 0.0194(2) Uani 1 1 d . . . . . C31 C 0.59250(10) 0.38002(6) 0.82863(7) 0.0207(2) Uani 1 1 d . . . . . C32 C 0.63535(12) 0.32651(7) 0.86918(8) 0.0283(3) Uani 1 1 d . . . . . H32 H 0.5910 0.2970 0.8823 0.034 Uiso 1 1 calc R . . . . C33 C 0.74532(13) 0.31703(8) 0.89030(9) 0.0352(3) Uani 1 1 d . . . . . H33 H 0.7747 0.2809 0.9172 0.042 Uiso 1 1 calc R . . . . C34 C 0.81067(12) 0.36104(9) 0.87147(9) 0.0350(3) Uani 1 1 d . . . . . H34 H 0.8843 0.3549 0.8864 0.042 Uiso 1 1 calc R . . . . C35 C 0.76734(12) 0.41422(8) 0.83045(9) 0.0337(3) Uani 1 1 d . . . . . H35 H 0.8119 0.4435 0.8174 0.040 Uiso 1 1 calc R . . . . C36 C 0.65757(11) 0.42434(7) 0.80850(8) 0.0270(3) Uani 1 1 d . . . . . H36 H 0.6282 0.4601 0.7808 0.032 Uiso 1 1 calc R . . . . C37 C 0.30103(10) 0.50048(6) 0.86947(7) 0.0206(2) Uani 1 1 d . . . . . C38 C 0.32743(11) 0.50906(6) 0.94527(7) 0.0233(3) Uani 1 1 d . . . . . H38 H 0.3790 0.4832 0.9767 0.028 Uiso 1 1 calc R . . . . C39 C 0.27682(12) 0.55618(7) 0.97421(8) 0.0289(3) Uani 1 1 d . . . . . H39 H 0.2940 0.5615 1.0250 0.035 Uiso 1 1 calc R . . . . C40 C 0.20105(13) 0.59515(8) 0.92770(9) 0.0354(3) Uani 1 1 d . . . . . H40 H 0.1664 0.6262 0.9471 0.042 Uiso 1 1 calc R . . . . C41 C 0.17692(14) 0.58775(8) 0.85218(9) 0.0385(4) Uani 1 1 d . . . . . H41 H 0.1271 0.6146 0.8209 0.046 Uiso 1 1 calc R . . . . C42 C 0.22666(12) 0.54036(7) 0.82273(8) 0.0300(3) Uani 1 1 d . . . . . H42 H 0.2101 0.5355 0.7719 0.036 Uiso 1 1 calc R . . . . C43 C 0.10958(11) 0.36957(7) 0.76034(9) 0.0298(3) Uani 1 1 d . . . . . C44 C 0.16713(12) 0.31603(7) 0.81449(8) 0.0282(3) Uani 1 1 d . . . . . C45 C 0.02796(14) 0.34594(10) 0.69025(11) 0.0499(5) Uani 1 1 d . . . . . H45A H -0.0072 0.3819 0.6618 0.075 Uiso 1 1 calc GR . . . . H45B H -0.0240 0.3196 0.7029 0.075 Uiso 1 1 calc GR . . . . H45C H 0.0635 0.3214 0.6619 0.075 Uiso 1 1 calc GR . . . . C46 C 0.05661(14) 0.41883(8) 0.79768(11) 0.0427(4) Uani 1 1 d . . . . . H46A H 0.1059 0.4313 0.8440 0.064 Uiso 1 1 calc GR . . . . H46B H -0.0059 0.4004 0.8060 0.064 Uiso 1 1 calc GR . . . . H46C H 0.0366 0.4557 0.7665 0.064 Uiso 1 1 calc GR . . . . C47 C 0.18633(13) 0.25603(7) 0.77455(10) 0.0357(3) Uani 1 1 d . . . . . H47A H 0.2163 0.2678 0.7360 0.054 Uiso 1 1 calc GR . . . . H47B H 0.1197 0.2342 0.7536 0.054 Uiso 1 1 calc GR . . . . H47C H 0.2351 0.2283 0.8089 0.054 Uiso 1 1 calc GR . . . . C48 C 0.11260(15) 0.29789(8) 0.87226(11) 0.0415(4) Uani 1 1 d . . . . . H48A H 0.1512 0.2636 0.9021 0.062 Uiso 1 1 calc GR . . . . H48B H 0.0406 0.2844 0.8481 0.062 Uiso 1 1 calc GR . . . . H48C H 0.1116 0.3342 0.9029 0.062 Uiso 1 1 calc GR . . . . B1 B 0.29331(11) 0.38820(7) 0.79843(8) 0.0198(3) Uani 1 1 d . . . . . C49 C 0.03696(19) 0.57421(12) 0.65176(13) 0.0632(6) Uani 1 1 d . . . . . H49 H 0.0130 0.5537 0.6873 0.076 Uiso 1 1 calc R . . . . C50 C 0.0763(3) 0.53926(13) 0.60613(17) 0.0817(8) Uani 1 1 d . . . . . H50 H 0.0830 0.4952 0.6121 0.098 Uiso 1 1 calc R . . . . C51 C 0.1064(3) 0.56872(17) 0.5507(2) 0.0991(11) Uani 1 1 d . . . . . H51 H 0.1305 0.5447 0.5176 0.119 Uiso 1 1 calc R . . . . C52 C 0.1002(3) 0.63596(16) 0.54457(19) 0.0900(9) Uani 1 1 d . . . . . H52 H 0.1190 0.6573 0.5073 0.108 Uiso 1 1 calc R . . . . C53 C 0.0660(2) 0.66812(13) 0.59464(19) 0.0812(8) Uani 1 1 d . . . . . H53 H 0.0657 0.7126 0.5934 0.097 Uiso 1 1 calc R . . . . C54 C 0.0319(2) 0.63832(12) 0.64673(14) 0.0659(6) Uani 1 1 d . . . . . H54 H 0.0053 0.6620 0.6788 0.079 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 0.01896(10) 0.01981(10) 0.01889(10) -0.00424(7) 0.00758(7) -0.00069(7) O1 0.0208(5) 0.0239(5) 0.0314(5) -0.0087(4) 0.0052(4) -0.0026(4) O2 0.0167(4) 0.0297(5) 0.0250(5) -0.0010(4) 0.0059(4) -0.0019(4) O3 0.0245(5) 0.0242(5) 0.0250(5) -0.0001(4) 0.0103(4) -0.0018(4) N1 0.0230(5) 0.0186(5) 0.0200(5) -0.0026(4) 0.0083(4) -0.0010(4) N2 0.0254(5) 0.0201(5) 0.0199(5) -0.0048(4) 0.0100(4) -0.0033(4) N3 0.0178(5) 0.0198(5) 0.0210(5) -0.0029(4) 0.0077(4) 0.0011(4) N4 0.0179(5) 0.0205(5) 0.0232(5) -0.0039(4) 0.0075(4) 0.0010(4) C1 0.0163(6) 0.0206(6) 0.0195(6) -0.0008(5) 0.0047(5) 0.0007(5) C2 0.0328(7) 0.0202(6) 0.0259(6) -0.0063(5) 0.0119(6) -0.0019(5) C3 0.0331(7) 0.0266(7) 0.0326(7) -0.0119(6) 0.0162(6) -0.0026(6) C4 0.0365(8) 0.0285(7) 0.0228(6) -0.0084(5) 0.0157(6) -0.0067(6) C5 0.0277(7) 0.0170(6) 0.0225(6) -0.0010(5) 0.0098(5) -0.0010(5) C6 0.0282(7) 0.0223(6) 0.0267(7) -0.0021(5) 0.0101(5) -0.0023(5) C7 0.0350(8) 0.0315(8) 0.0374(8) -0.0025(6) 0.0176(7) -0.0082(6) C8 0.0501(10) 0.0314(8) 0.0338(8) 0.0036(6) 0.0227(7) -0.0062(7) C9 0.0470(9) 0.0303(7) 0.0251(7) 0.0055(6) 0.0117(6) 0.0014(7) C10 0.0324(7) 0.0228(6) 0.0238(6) 0.0005(5) 0.0078(6) 0.0019(5) C11 0.0248(7) 0.0315(7) 0.0285(7) -0.0010(6) 0.0056(6) -0.0039(6) C12 0.0433(9) 0.0394(9) 0.0355(8) -0.0067(7) 0.0054(7) -0.0095(7) C13 0.0365(9) 0.0484(10) 0.0447(9) -0.0027(8) 0.0035(7) 0.0086(8) C14 0.0322(8) 0.0381(8) 0.0277(7) 0.0022(6) 0.0025(6) 0.0006(6) C15 0.0340(11) 0.110(2) 0.118(2) -0.076(2) -0.0065(12) 0.0191(12) C16 0.0543(12) 0.0626(13) 0.0426(10) -0.0183(9) 0.0033(9) -0.0095(10) C17 0.0370(8) 0.0225(7) 0.0227(6) -0.0044(5) 0.0165(6) -0.0065(6) C18 0.0541(10) 0.0265(7) 0.0296(7) 0.0005(6) 0.0229(7) 0.0021(7) C19 0.0864(16) 0.0239(8) 0.0555(11) 0.0008(7) 0.0325(11) 0.0022(9) C20 0.0989(19) 0.0275(9) 0.0710(14) -0.0099(9) 0.0376(13) -0.0253(10) C21 0.0601(12) 0.0431(10) 0.0568(11) -0.0158(8) 0.0268(10) -0.0282(9) C22 0.0395(8) 0.0341(8) 0.0317(7) -0.0107(6) 0.0188(6) -0.0146(7) C23 0.0482(10) 0.0399(9) 0.0371(8) 0.0120(7) 0.0202(7) 0.0161(7) C24 0.0762(15) 0.0764(15) 0.0351(10) 0.0044(10) 0.0162(10) -0.0031(12) C25 0.0662(15) 0.127(2) 0.0516(13) -0.0051(14) 0.0235(11) 0.0441(16) C26 0.0274(7) 0.0464(9) 0.0382(8) -0.0146(7) 0.0139(6) -0.0105(7) C27 0.0394(10) 0.0820(15) 0.0518(11) -0.0205(10) 0.0248(9) -0.0119(10) C28 0.0582(12) 0.0795(15) 0.0403(10) -0.0098(10) 0.0149(9) 0.0083(11) C29 0.0200(6) 0.0214(6) 0.0182(6) 0.0005(5) 0.0072(5) -0.0005(5) C30 0.0209(6) 0.0188(6) 0.0194(6) -0.0009(5) 0.0072(5) 0.0015(5) C31 0.0172(6) 0.0253(6) 0.0203(6) -0.0049(5) 0.0066(5) 0.0012(5) C32 0.0268(7) 0.0306(7) 0.0315(7) 0.0041(6) 0.0144(6) 0.0051(6) C33 0.0301(8) 0.0446(9) 0.0323(8) 0.0077(7) 0.0114(6) 0.0159(7) C34 0.0183(6) 0.0527(10) 0.0337(8) -0.0072(7) 0.0070(6) 0.0068(6) C35 0.0234(7) 0.0384(8) 0.0434(8) -0.0065(7) 0.0160(6) -0.0050(6) C36 0.0238(7) 0.0273(7) 0.0321(7) 0.0007(5) 0.0117(6) 0.0009(5) C37 0.0198(6) 0.0190(6) 0.0249(6) -0.0026(5) 0.0098(5) 0.0006(5) C38 0.0243(6) 0.0221(6) 0.0247(6) 0.0005(5) 0.0088(5) 0.0025(5) C39 0.0299(7) 0.0324(7) 0.0264(7) -0.0064(6) 0.0116(6) 0.0028(6) C40 0.0346(8) 0.0340(8) 0.0387(8) -0.0089(6) 0.0128(7) 0.0126(6) C41 0.0391(9) 0.0378(8) 0.0351(8) 0.0001(7) 0.0056(7) 0.0197(7) C42 0.0316(7) 0.0326(8) 0.0247(7) -0.0007(6) 0.0065(6) 0.0093(6) C43 0.0181(6) 0.0318(7) 0.0410(8) -0.0016(6) 0.0111(6) -0.0034(5) C44 0.0247(7) 0.0255(7) 0.0382(8) -0.0024(6) 0.0153(6) -0.0046(5) C45 0.0247(8) 0.0535(11) 0.0612(12) -0.0035(9) -0.0032(8) -0.0096(7) C46 0.0303(8) 0.0366(9) 0.0703(12) 0.0057(8) 0.0292(8) 0.0054(7) C47 0.0348(8) 0.0272(7) 0.0481(9) -0.0084(6) 0.0168(7) -0.0056(6) C48 0.0441(9) 0.0353(8) 0.0572(11) 0.0027(7) 0.0335(8) -0.0052(7) B1 0.0178(6) 0.0215(7) 0.0212(6) -0.0030(5) 0.0076(5) -0.0003(5) C49 0.0588(13) 0.0650(14) 0.0610(13) 0.0160(11) 0.0102(10) 0.0202(11) C50 0.111(2) 0.0475(13) 0.097(2) 0.0072(13) 0.0470(18) 0.0190(14) C51 0.120(3) 0.095(2) 0.098(2) -0.0178(18) 0.056(2) 0.023(2) C52 0.102(2) 0.087(2) 0.105(2) 0.0115(17) 0.067(2) 0.0042(17) C53 0.093(2) 0.0523(13) 0.121(2) -0.0020(14) 0.0669(19) -0.0048(13) C54 0.0709(15) 0.0638(14) 0.0654(14) -0.0024(11) 0.0241(12) 0.0120(12) 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' 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 C29 Cu1 C1 171.39(5) . . ? C43 O2 B1 108.49(10) . . ? C44 O3 B1 106.84(10) . . ? C1 N1 C2 125.01(11) . . ? C1 N1 C5 120.78(10) . . ? C5 N1 C2 114.14(10) . . ? C1 N2 C4 124.18(11) . . ? C1 N2 C17 119.07(11) . . ? C17 N2 C4 116.73(11) . . ? C29 N3 C30 115.84(10) . . ? C29 N3 C31 128.88(11) . . ? C31 N3 C30 115.07(10) . . ? C30 N4 C37 119.06(11) . . ? C30 N4 B1 112.46(10) . . ? C37 N4 B1 127.74(10) . . ? N1 C1 Cu1 126.50(9) . . ? N1 C1 N2 116.72(11) . . ? N2 C1 Cu1 116.78(9) . . ? N1 C2 C3 110.91(11) . . ? C2 C3 C4 108.40(12) . . ? N2 C4 C3 109.05(11) . . ? C6 C5 N1 118.15(12) . . ? C6 C5 C10 121.80(13) . . ? C10 C5 N1 119.84(12) . . ? C5 C6 C11 123.50(12) . . ? C7 C6 C5 118.11(13) . . ? C7 C6 C11 118.39(13) . . ? C8 C7 C6 121.00(15) . . ? C7 C8 C9 120.04(14) . . ? C8 C9 C10 121.81(14) . . ? C5 C10 C14 123.38(13) . . ? C9 C10 C5 117.24(14) . . ? C9 C10 C14 119.36(13) . . ? C6 C11 C12 110.81(13) . . ? C6 C11 C13 111.40(13) . . ? C13 C11 C12 111.05(14) . . ? C10 C14 C16 112.80(15) . . ? C15 C14 C10 110.99(15) . . ? C15 C14 C16 108.99(17) . . ? C18 C17 N2 119.27(13) . . ? C18 C17 C22 122.74(14) . . ? C22 C17 N2 117.93(13) . . ? C17 C18 C23 122.68(14) . . ? C19 C18 C17 116.92(17) . . ? C19 C18 C23 120.28(17) . . ? C20 C19 C18 121.32(19) . . ? C21 C20 C19 120.75(17) . . ? C20 C21 C22 120.59(19) . . ? C17 C22 C26 122.23(13) . . ? C21 C22 C17 117.65(17) . . ? C21 C22 C26 120.12(16) . . ? C18 C23 C24 109.51(16) . . ? C18 C23 C25 113.04(18) . . ? C25 C23 C24 110.14(17) . . ? C22 C26 C27 111.17(16) . . ? C22 C26 C28 111.60(14) . . ? C28 C26 C27 110.62(15) . . ? N3 C29 Cu1 125.26(9) . . ? N3 C29 B1 104.86(10) . . ? B1 C29 Cu1 129.86(9) . . ? O1 C30 N3 120.58(11) . . ? O1 C30 N4 132.39(12) . . ? N4 C30 N3 107.03(10) . . ? C32 C31 N3 118.29(12) . . ? C32 C31 C36 120.95(13) . . ? C36 C31 N3 120.43(12) . . ? C31 C32 C33 119.44(14) . . ? C34 C33 C32 120.11(14) . . ? C33 C34 C35 120.21(14) . . ? C34 C35 C36 120.50(14) . . ? C31 C36 C35 118.79(14) . . ? C38 C37 N4 120.93(12) . . ? C42 C37 N4 119.21(12) . . ? C42 C37 C38 119.86(12) . . ? C39 C38 C37 120.06(13) . . ? C40 C39 C38 120.12(13) . . ? C39 C40 C41 119.79(13) . . ? C40 C41 C42 120.45(14) . . ? C37 C42 C41 119.67(13) . . ? O2 C43 C44 102.77(11) . . ? O2 C43 C45 108.07(13) . . ? O2 C43 C46 109.61(12) . . ? C45 C43 C44 114.94(14) . . ? C45 C43 C46 109.09(14) . . ? C46 C43 C44 112.06(13) . . ? O3 C44 C43 102.28(11) . . ? O3 C44 C47 109.33(12) . . ? O3 C44 C48 108.15(13) . . ? C47 C44 C43 112.46(13) . . ? C48 C44 C43 114.61(13) . . ? C48 C44 C47 109.59(13) . . ? O2 B1 O3 107.01(11) . . ? O2 B1 N4 114.71(11) . . ? O2 B1 C29 118.53(11) . . ? O3 B1 N4 109.87(10) . . ? O3 B1 C29 108.24(10) . . ? N4 B1 C29 98.10(10) . . ? C54 C49 C50 121.0(3) . . ? C49 C50 C51 120.1(3) . . ? C50 C51 C52 119.1(3) . . ? C53 C52 C51 117.6(3) . . ? C52 C53 C54 122.6(3) . . ? C49 C54 C53 119.4(2) . . ? 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 1.9530(13) . ? Cu1 C29 1.9163(13) . ? O1 C30 1.2124(16) . ? O2 C43 1.4337(16) . ? O2 B1 1.4393(17) . ? O3 C44 1.4315(17) . ? O3 B1 1.4637(17) . ? N1 C1 1.3416(17) . ? N1 C2 1.4870(16) . ? N1 C5 1.4467(17) . ? N2 C1 1.3450(17) . ? N2 C4 1.4783(16) . ? N2 C17 1.4414(17) . ? N3 C29 1.3130(17) . ? N3 C30 1.4912(15) . ? N3 C31 1.4429(16) . ? N4 C30 1.3238(17) . ? N4 C37 1.4246(16) . ? N4 B1 1.5772(17) . ? C2 C3 1.5097(19) . ? C3 C4 1.511(2) . ? C5 C6 1.401(2) . ? C5 C10 1.4104(19) . ? C6 C7 1.398(2) . ? C6 C11 1.5235(19) . ? C7 C8 1.376(2) . ? C8 C9 1.379(2) . ? C9 C10 1.394(2) . ? C10 C14 1.518(2) . ? C11 C12 1.532(2) . ? C11 C13 1.530(2) . ? C14 C15 1.507(3) . ? C14 C16 1.522(2) . ? C17 C18 1.399(2) . ? C17 C22 1.402(2) . ? C18 C19 1.395(2) . ? C18 C23 1.512(3) . ? C19 C20 1.378(3) . ? C20 C21 1.376(3) . ? C21 C22 1.394(2) . ? C22 C26 1.518(2) . ? C23 C24 1.519(2) . ? C23 C25 1.518(3) . ? C26 C27 1.533(2) . ? C26 C28 1.528(3) . ? C29 B1 1.6693(18) . ? C31 C32 1.380(2) . ? C31 C36 1.3879(19) . ? C32 C33 1.390(2) . ? C33 C34 1.375(2) . ? C34 C35 1.380(2) . ? C35 C36 1.390(2) . ? C37 C38 1.3895(19) . ? C37 C42 1.3856(19) . ? C38 C39 1.3895(19) . ? C39 C40 1.382(2) . ? C40 C41 1.383(2) . ? C41 C42 1.392(2) . ? C43 C44 1.556(2) . ? C43 C45 1.522(2) . ? C43 C46 1.530(2) . ? C44 C47 1.526(2) . ? C44 C48 1.525(2) . ? C49 C50 1.348(4) . ? C49 C54 1.345(3) . ? C50 C51 1.376(4) . ? C51 C52 1.412(4) . ? C52 C53 1.346(4) . ? C53 C54 1.353(4) . ?