#------------------------------------------------------------------------------ #$Date: 2026-06-22 23:53:17 +0100 (Mon, 22 Jun 2026) $ #$Revision: 306612 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721150.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_7721150 loop_ _publ_author_name 'Saha, Koushik' 'Jana, Sudeep Ranjan' 'Das, Pubali' 'Dutta, Basudeb' 'Banerjee, Mrinmayee' 'Naskar, Sudip' 'Jana, Narayan Ch' 'Hossain, Sekh Sagir' 'Bera, Bijoy' 'Sinha, Chittaranjan' _publ_section_title ; Synthesis and characterization of honeycomb-like carboxylate-bridged dimeric Cu(II) and Zn(II)-based coordination polymers with a pyridyl Schiff base linker: dye sorption and Schottky device applications. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d6dt01113f _journal_year 2026 _chemical_formula_moiety 'C56 H70 Cu2 N4 O8' _chemical_formula_sum 'C56 H70 Cu2 N4 O8' _chemical_formula_weight 1054.24 _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 2026-04-14 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2026-05-11 deposited with the CCDC. 2026-06-05 downloaded from the CCDC. ; _cell_angle_alpha 107.711(2) _cell_angle_beta 103.403(2) _cell_angle_gamma 92.735(2) _cell_formula_units_Z 2 _cell_length_a 11.2899(3) _cell_length_b 13.9456(3) _cell_length_c 17.7531(4) _cell_measurement_reflns_used 19498 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 25.3630 _cell_measurement_theta_min 1.8560 _cell_volume 2568.96(11) _computing_cell_refinement 'CrysAlisPro 1.171.44.144a (Rigaku OD, 2026)' _computing_data_collection 'CrysAlisPro system (CCD 42.89a 64-bit (release 24-03-2023))' _computing_data_reduction 'CrysAlisPro 1.171.44.144a (Rigaku OD, 2026)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.15 _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'Pilatus 200K' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -65.00 9.00 0.50 1.56 -- 3.35 -8.00 104.00 148 2 \w -20.00 65.00 0.50 1.56 -- -4.29 8.00 -80.00 170 3 \w -46.00 8.00 0.50 1.56 -- -4.29 -8.00 104.00 108 4 \w -7.00 66.00 0.50 1.56 -- 3.35 57.00 -30.00 146 5 \w -42.00 18.00 0.50 1.56 -- -4.29 -77.00 -60.00 120 6 \w -70.00 -27.00 0.50 1.56 -- -4.29 -38.00 120.00 86 7 \w -15.00 19.00 0.50 1.56 -- -4.29 -99.00 -30.00 68 8 \w -5.00 29.00 0.50 1.56 -- -4.29 38.00 60.00 68 9 \w -68.00 -40.00 0.50 1.56 -- -4.29 -38.00 60.00 56 10 \w -41.00 16.00 0.50 1.56 -- -4.29 -77.00 60.00 114 11 \w -41.00 1.00 0.50 1.56 -- -4.29 -77.00-180.00 84 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Pilatus 200K' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0679 _diffrn_reflns_av_unetI/netI 0.0534 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 42013 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.350 _diffrn_reflns_theta_min 1.545 _exptl_absorpt_coefficient_mu 0.886 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.49951 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.144a (Rigaku Oxford Diffraction, 2026) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light green' _exptl_crystal_density_diffrn 1.363 _exptl_crystal_description block _exptl_crystal_F_000 1112 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.219 _refine_diff_density_min -0.496 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 631 _refine_ls_number_reflns 9395 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0464 _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^)+(0.0567P)^2^+2.6028P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1151 _refine_ls_wR_factor_ref 0.1250 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7477 _reflns_number_total 9395 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01113f2.cif _cod_data_source_block cp-1 _cod_original_cell_volume 2568.95(11) _cod_database_code 7721150 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.901 _shelx_estimated_absorpt_t_min 0.871 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Ternary CH refined with riding coordinates: C20(H20), C18(H18), C22(H22), C52(H52), C54(H54), C41(H41), C56(H56), C43(H43), C45(H45), C33(H33), C29(H29), C31(H31) 2.b Secondary CH2 refined with riding coordinates: C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B), C19(H19A,H19B), C23(H23A, H23B), C49(H49A,H49B), C51(H51A,H51B), C50(H50A,H50B), C21(H21A,H21B), C38(H38A,H38B), C57(H57A,H57B), C53(H53A,H53B), C40(H40A,H40B), C42(H42A,H42B), C39(H39A,H39B), C55(H55A,H55B), C46(H46A,H46B), C32(H32A,H32B), C34(H34A, H34B), C26(H26A,H26B), C44(H44A,H44B), C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B) 2.c Aromatic/amide H refined with riding coordinates: C6(H6), C5(H5), C7(H7), C12(H12), C3(H3), C2(H2), C1(H1), C11(H11), C9(H9), C10(H10) ; _shelx_res_file ; TITL CP-1.res in P-1 cp-1.res created by SHELXL-2016/6 at 17:15:54 on 14-Apr-2026 REM Old TITL CP-1 in P-1 REM SHELXT solution in P-1 REM R1 0.111, Rweak 0.003, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C55 Cu2 N5 O8 CELL 0.71073 11.2899 13.9456 17.7531 107.711 103.403 92.735 ZERR 2 0.0003 0.0003 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H Cu N O UNIT 112 140 4 8 16 L.S. 22 PLAN 7 SIZE 0.12 0.14 0.16 TEMP -173 CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -3 -1 2 OMIT -3 1 1 OMIT -2 -2 2 OMIT 0 -2 1 OMIT 0 -1 1 OMIT 1 -2 1 OMIT 1 -1 1 OMIT 1 1 5 REM REM REM WGHT 0.056700 2.602800 FVAR 0.34133 CU1 3 0.463051 0.086088 0.533914 11.00000 0.01991 0.01619 = 0.01619 0.00795 0.00784 0.00548 CU2 3 0.458310 0.522710 0.064332 11.00000 0.02067 0.01860 = 0.01181 0.00567 0.00586 0.00429 O1 5 0.626774 0.145389 0.536460 11.00000 0.02289 0.02139 = 0.03499 0.00497 0.01631 0.00415 O3 5 0.407337 0.084240 0.419146 11.00000 0.03803 0.02521 = 0.01852 0.01017 0.00931 0.01387 O4 5 0.469568 -0.063730 0.360424 11.00000 0.03905 0.02325 = 0.02008 0.01126 0.00918 0.01225 O2 5 0.688506 -0.001616 0.475602 11.00000 0.02602 0.01807 = 0.03606 0.00952 0.01509 0.00406 O6 5 0.659045 0.412484 -0.000664 11.00000 0.03197 0.04978 = 0.01809 0.01784 0.01250 0.02086 O5 5 0.590539 0.454313 0.111592 11.00000 0.03547 0.04170 = 0.01718 0.01430 0.01177 0.02286 O7 5 0.578303 0.645464 0.104427 11.00000 0.03283 0.02776 = 0.02309 0.00094 0.01356 -0.00610 O8 5 0.646227 0.607321 -0.008102 11.00000 0.04274 0.03112 = 0.01847 -0.00135 0.01610 -0.01161 N4 4 0.373089 0.564450 0.164000 11.00000 0.01904 0.01873 = 0.01580 0.00537 0.00588 0.00319 N2 4 0.343486 0.425520 0.443434 11.00000 0.03706 0.01980 = 0.02125 0.01133 0.01311 0.00866 N3 4 0.324715 0.500455 0.405233 11.00000 0.03255 0.02131 = 0.02007 0.01178 0.01175 0.00807 N1 4 0.408187 0.233835 0.584690 11.00000 0.01635 0.01870 = 0.01782 0.00977 0.00648 0.00379 C6 1 0.336025 0.457332 0.517253 11.00000 0.02501 0.01915 = 0.02009 0.00890 0.01039 0.00664 AFIX 43 H6 2 0.317813 0.524379 0.539264 11.00000 -1.20000 AFIX 0 C5 1 0.392331 0.296307 0.540614 11.00000 0.01808 0.01738 = 0.01415 0.00505 0.00679 0.00270 AFIX 43 H5 2 0.406944 0.274926 0.487770 11.00000 -1.20000 AFIX 0 C4 1 0.355131 0.391983 0.568617 11.00000 0.01715 0.01759 = 0.01716 0.00689 0.00381 0.00249 C14 1 0.817711 0.153316 0.502375 11.00000 0.01688 0.01727 = 0.01712 0.00586 0.00514 0.00350 C7 1 0.349841 0.472471 0.335892 11.00000 0.02891 0.01653 = 0.01928 0.00604 0.00816 0.00253 AFIX 43 H7 2 0.374539 0.407196 0.316602 11.00000 -1.20000 AFIX 0 C8 1 0.341395 0.538747 0.285615 11.00000 0.02015 0.01813 = 0.01378 0.00542 0.00581 0.00228 C35 1 0.665669 0.416734 0.071596 11.00000 0.02147 0.01815 = 0.01466 0.00570 0.00299 0.00175 C47 1 0.650159 0.661601 0.063247 11.00000 0.02353 0.01980 = 0.01725 0.00951 0.00639 0.00599 C24 1 0.426714 0.017556 0.358249 11.00000 0.01673 0.02251 = 0.02282 0.01186 0.00517 0.00475 C13 1 0.701846 0.093775 0.504487 11.00000 0.02124 0.02018 = 0.01397 0.00805 0.00407 0.00409 C37 1 0.775650 0.377653 0.115654 11.00000 0.02327 0.01700 = 0.01543 0.00437 0.00380 0.00276 C16 1 0.890982 0.085094 0.449762 11.00000 0.02211 0.02001 = 0.02363 0.00464 0.01016 0.00509 AFIX 23 H16A 2 0.839878 0.055487 0.392748 11.00000 -1.20000 H16B 2 0.913074 0.028731 0.471125 11.00000 -1.20000 AFIX 0 C12 1 0.372070 0.505993 0.210786 11.00000 0.02180 0.01622 = 0.01534 0.00239 0.00485 0.00226 AFIX 43 H12 2 0.393079 0.439175 0.192552 11.00000 -1.20000 AFIX 0 C25 1 0.400190 0.039865 0.277217 11.00000 0.02370 0.02212 = 0.01687 0.01030 0.00446 0.00266 C3 1 0.337613 0.423634 0.647252 11.00000 0.02005 0.01665 = 0.01884 0.00283 0.00679 0.00401 AFIX 43 H3 2 0.313927 0.488787 0.668792 11.00000 -1.20000 AFIX 0 C2 1 0.355057 0.359254 0.693577 11.00000 0.02019 0.02502 = 0.01273 0.00547 0.00619 0.00271 AFIX 43 H2 2 0.343450 0.379281 0.747247 11.00000 -1.20000 AFIX 0 C17 1 0.783806 0.240770 0.468424 11.00000 0.01964 0.02055 = 0.01971 0.00939 0.00197 0.00348 AFIX 23 H17A 2 0.731190 0.212699 0.411728 11.00000 -1.20000 H17B 2 0.736986 0.285477 0.502278 11.00000 -1.20000 AFIX 0 C1 1 0.389745 0.265129 0.660142 11.00000 0.01841 0.02015 = 0.01725 0.00918 0.00591 0.00429 AFIX 43 H1 2 0.401037 0.220665 0.691781 11.00000 -1.20000 AFIX 0 C11 1 0.340744 0.657733 0.188728 11.00000 0.02449 0.01950 = 0.01845 0.00908 0.00605 0.00475 AFIX 43 H11 2 0.339463 0.699016 0.154789 11.00000 -1.20000 AFIX 0 C20 1 1.015076 0.261286 0.591552 11.00000 0.02331 0.02751 = 0.01753 0.00713 -0.00220 -0.00031 AFIX 13 H20 2 1.066898 0.290788 0.649118 11.00000 -1.20000 AFIX 0 C18 1 0.900294 0.302426 0.469223 11.00000 0.02679 0.02395 = 0.02997 0.01615 0.00588 0.00322 AFIX 13 H18 2 0.877540 0.358530 0.446697 11.00000 -1.20000 AFIX 0 C48 1 0.748192 0.753416 0.102815 11.00000 0.02335 0.02133 = 0.01409 0.00769 0.00374 0.00173 C15 1 0.899970 0.197354 0.590413 11.00000 0.02421 0.02443 = 0.01567 0.00801 0.00296 0.00521 AFIX 23 H15A 2 0.853913 0.240069 0.626140 11.00000 -1.20000 H15B 2 0.924112 0.141381 0.611784 11.00000 -1.20000 AFIX 0 C9 1 0.311301 0.636816 0.311572 11.00000 0.02533 0.02178 = 0.01846 0.00581 0.01174 0.00596 AFIX 43 H9 2 0.292502 0.662507 0.362915 11.00000 -1.20000 AFIX 0 C10 1 0.309009 0.696339 0.262147 11.00000 0.02947 0.01819 = 0.02420 0.00959 0.01136 0.00810 AFIX 43 H10 2 0.286074 0.762765 0.278040 11.00000 -1.20000 AFIX 0 C19 1 0.979002 0.347180 0.557613 11.00000 0.02297 0.02371 = 0.03311 0.00827 0.00503 0.00141 AFIX 23 H19A 2 1.053754 0.388713 0.559266 11.00000 -1.20000 H19B 2 0.932203 0.391601 0.591680 11.00000 -1.20000 AFIX 0 C22 1 1.008650 0.147065 0.451023 11.00000 0.02388 0.02383 = 0.02859 0.00407 0.01357 0.00330 AFIX 13 H22 2 1.055965 0.102091 0.416719 11.00000 -1.20000 AFIX 0 C23 1 0.973194 0.233152 0.417063 11.00000 0.02681 0.03773 = 0.02452 0.01400 0.00913 -0.00136 AFIX 23 H23A 2 0.922836 0.204435 0.359785 11.00000 -1.20000 H23B 2 1.048235 0.273149 0.417347 11.00000 -1.20000 AFIX 0 C52 1 0.796119 0.935601 0.112998 11.00000 0.03456 0.02417 = 0.03159 0.01287 0.01152 0.00535 AFIX 13 H52 2 0.764213 0.992650 0.094617 11.00000 -1.20000 AFIX 0 C49 1 0.776346 0.786586 0.196260 11.00000 0.03211 0.02883 = 0.01568 0.00719 0.00514 0.00094 AFIX 23 H49A 2 0.806356 0.730353 0.215443 11.00000 -1.20000 H49B 2 0.700314 0.802683 0.213552 11.00000 -1.20000 AFIX 0 C51 1 0.699371 0.841553 0.074739 11.00000 0.02791 0.02482 = 0.01982 0.00814 0.00626 0.00558 AFIX 23 H51A 2 0.680108 0.821575 0.014308 11.00000 -1.20000 H51B 2 0.622957 0.857382 0.091587 11.00000 -1.20000 AFIX 0 C50 1 0.866448 0.729877 0.075768 11.00000 0.02578 0.02475 = 0.02746 0.01095 0.00893 0.00573 AFIX 23 H50A 2 0.898299 0.672686 0.092773 11.00000 -1.20000 H50B 2 0.848584 0.709757 0.015379 11.00000 -1.20000 AFIX 0 C54 1 0.873974 0.880382 0.235160 11.00000 0.03599 0.03339 = 0.01654 0.00435 0.00290 -0.00360 AFIX 13 H54 2 0.891962 0.900889 0.296165 11.00000 -1.20000 AFIX 0 C21 1 1.088160 0.193521 0.539178 11.00000 0.01817 0.02499 = 0.03383 0.01302 0.00269 0.00302 AFIX 23 H21A 2 1.113591 0.138834 0.561848 11.00000 -1.20000 H21B 2 1.163056 0.234058 0.539866 11.00000 -1.20000 AFIX 0 C38 1 0.736561 0.319908 0.168634 11.00000 0.03212 0.03737 = 0.03774 0.02182 0.00784 0.00794 AFIX 23 H38A 2 0.676794 0.259806 0.133447 11.00000 -1.20000 H38B 2 0.696334 0.364255 0.207631 11.00000 -1.20000 AFIX 0 C41 1 0.981041 0.437346 0.221206 11.00000 0.03039 0.03221 = 0.03048 0.00489 0.00236 -0.00059 AFIX 13 H41 2 1.040335 0.498040 0.258229 11.00000 -1.20000 AFIX 0 C56 1 0.963361 0.824154 0.114837 11.00000 0.02613 0.03573 = 0.03357 0.01195 0.01142 0.00084 AFIX 13 H56 2 1.040304 0.808313 0.097439 11.00000 -1.20000 AFIX 0 C57 1 0.913882 0.910659 0.086124 11.00000 0.03689 0.02867 = 0.03052 0.00976 0.01183 -0.00482 AFIX 23 H57A 2 0.896244 0.890541 0.025745 11.00000 -1.20000 H57B 2 0.976236 0.971455 0.109910 11.00000 -1.20000 AFIX 0 C53 1 0.825077 0.966748 0.206473 11.00000 0.03545 0.02626 = 0.02664 -0.00116 0.00752 -0.00387 AFIX 23 H53A 2 0.887025 1.027795 0.231236 11.00000 -1.20000 H53B 2 0.749768 0.983734 0.224465 11.00000 -1.20000 AFIX 0 C43 1 0.953147 0.275359 0.103995 11.00000 0.04296 0.03445 = 0.03582 0.00815 0.00618 0.01876 AFIX 13 H43 2 0.994247 0.230434 0.064993 11.00000 -1.20000 AFIX 0 C40 1 0.867575 0.471189 0.172525 11.00000 0.03294 0.02381 = 0.02670 0.00673 0.00559 0.00457 AFIX 23 H40A 2 0.827293 0.516259 0.211075 11.00000 -1.20000 H40B 2 0.894030 0.509771 0.139505 11.00000 -1.20000 AFIX 0 C45 1 0.849377 0.286047 0.215879 11.00000 0.03643 0.05162 = 0.04761 0.03600 0.00728 0.00677 AFIX 13 H45 2 0.822934 0.247677 0.249724 11.00000 -1.20000 AFIX 0 C42 1 1.041457 0.369420 0.159596 11.00000 0.02945 0.04524 = 0.04184 0.01652 0.01163 0.00745 AFIX 23 H42A 2 1.066550 0.407834 0.126038 11.00000 -1.20000 H42B 2 1.116040 0.348700 0.189261 11.00000 -1.20000 AFIX 0 C33 1 0.386946 -0.027029 0.123783 11.00000 0.05699 0.03802 = 0.02707 0.00733 0.00017 0.01286 AFIX 13 H33 2 0.393560 -0.087218 0.077502 11.00000 -1.20000 AFIX 0 C39 1 0.840120 0.309896 0.056344 11.00000 0.03665 0.03277 = 0.02889 0.00497 0.00782 0.01207 AFIX 23 H39A 2 0.866317 0.347842 0.022817 11.00000 -1.20000 H39B 2 0.782195 0.249693 0.018990 11.00000 -1.20000 AFIX 0 C55 1 0.990766 0.853821 0.208252 11.00000 0.03145 0.04085 = 0.02940 0.00904 -0.00026 -0.00212 AFIX 23 H55A 2 1.020996 0.796688 0.226041 11.00000 -1.20000 H55B 2 1.055421 0.912937 0.234060 11.00000 -1.20000 AFIX 0 C29 1 0.246998 0.093378 0.173071 11.00000 0.04160 0.05703 = 0.05762 0.02423 0.01152 0.02880 AFIX 13 H29 2 0.162323 0.112410 0.159148 11.00000 -1.20000 AFIX 0 C46 1 0.937816 0.378153 0.271264 11.00000 0.03799 0.05567 = 0.04000 0.02918 0.01332 0.01914 AFIX 23 H46A 2 1.009412 0.356764 0.303371 11.00000 -1.20000 H46B 2 0.897114 0.422236 0.310086 11.00000 -1.20000 AFIX 0 C32 1 0.480987 0.058167 0.135986 11.00000 0.04329 0.07498 = 0.05338 0.03405 0.02436 0.01293 AFIX 23 H32A 2 0.471313 0.073521 0.084151 11.00000 -1.20000 H32B 2 0.563751 0.037633 0.150456 11.00000 -1.20000 AFIX 0 C34 1 0.260992 0.001139 0.108207 11.00000 0.04757 0.06393 = 0.03439 0.00865 0.01102 -0.00527 AFIX 23 H34A 2 0.202413 -0.056146 0.104735 11.00000 -1.20000 H34B 2 0.240126 0.013255 0.054818 11.00000 -1.20000 AFIX 0 C26 1 0.273419 0.070609 0.257317 11.00000 0.04462 0.06960 = 0.03902 0.02463 0.01731 0.02345 AFIX 23 H26A 2 0.266740 0.131947 0.301610 11.00000 -1.20000 H26B 2 0.211594 0.015408 0.253557 11.00000 -1.20000 AFIX 0 C44 1 0.910433 0.217819 0.156021 11.00000 0.03456 0.02633 = 0.08095 0.02384 0.00065 0.00933 AFIX 23 H44A 2 0.851698 0.157472 0.119942 11.00000 -1.20000 H44B 2 0.981795 0.194278 0.186451 11.00000 -1.20000 AFIX 0 C30 1 0.339323 0.179759 0.188150 11.00000 0.11182 0.03694 = 0.03358 0.00772 0.00247 0.02710 AFIX 23 H30A 2 0.332560 0.235723 0.236496 11.00000 -1.20000 H30B 2 0.321885 0.204378 0.140441 11.00000 -1.20000 AFIX 0 C31 1 0.470314 0.152566 0.202887 11.00000 0.07379 0.06799 = 0.03253 0.01421 0.00517 -0.04290 AFIX 13 H31 2 0.530434 0.210729 0.208084 11.00000 -1.20000 AFIX 0 C27 1 0.496685 0.123743 0.283985 11.00000 0.04902 0.06970 = 0.03237 0.02011 0.00169 -0.02406 AFIX 23 H27A 2 0.578890 0.100953 0.294045 11.00000 -1.20000 H27B 2 0.496383 0.184273 0.330899 11.00000 -1.20000 AFIX 0 C28 1 0.408373 -0.054873 0.205034 11.00000 0.07565 0.03959 = 0.03313 0.01568 0.01562 0.01698 AFIX 23 H28A 2 0.345548 -0.111022 0.198184 11.00000 -1.20000 H28B 2 0.490206 -0.077778 0.217261 11.00000 -1.20000 AFIX 0 HKLF 4 REM CP-1.res in P-1 REM R1 = 0.0464 for 7477 Fo > 4sig(Fo) and 0.0607 for all 9395 data REM 631 parameters refined using 0 restraints END WGHT 0.0566 2.6107 REM Highest difference peak 1.219, deepest hole -0.496, 1-sigma level 0.083 Q1 1 0.3140 -0.0370 0.2149 11.00000 0.05 1.22 Q2 1 0.3404 0.1407 0.2874 11.00000 0.05 1.09 Q3 1 0.5187 0.0373 0.2494 11.00000 0.05 0.91 Q4 1 0.2504 0.0629 0.1235 11.00000 0.05 0.62 Q5 1 0.3069 -0.0241 0.1415 11.00000 0.05 0.61 Q6 1 0.7666 0.2586 0.0607 11.00000 0.05 0.60 Q7 1 0.8909 0.4203 0.1040 11.00000 0.05 0.52 ; _shelx_res_checksum 90957 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; 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 0.46305(3) 0.08609(3) 0.53391(2) 0.01614(11) Uani 1 1 d . . . . . Cu2 Cu 0.45831(3) 0.52271(3) 0.06433(2) 0.01651(11) Uani 1 1 d . . . . . O1 O 0.62677(19) 0.14539(16) 0.53646(13) 0.0258(5) Uani 1 1 d . . . . . O3 O 0.4073(2) 0.08424(17) 0.41915(12) 0.0258(5) Uani 1 1 d . . . . . O4 O 0.4696(2) -0.06373(17) 0.36042(13) 0.0259(5) Uani 1 1 d . . . . . O2 O 0.68851(19) -0.00162(16) 0.47560(13) 0.0253(5) Uani 1 1 d . . . . . O6 O 0.6590(2) 0.41248(19) -0.00066(13) 0.0301(5) Uani 1 1 d . . . . . O5 O 0.5905(2) 0.45431(18) 0.11159(12) 0.0289(5) Uani 1 1 d . . . . . O7 O 0.5783(2) 0.64546(17) 0.10443(13) 0.0288(5) Uani 1 1 d . . . . . O8 O 0.6462(2) 0.60732(18) -0.00810(13) 0.0321(6) Uani 1 1 d . . . . . N4 N 0.3731(2) 0.56445(19) 0.16400(14) 0.0176(5) Uani 1 1 d . . . . . N2 N 0.3435(2) 0.4255(2) 0.44343(15) 0.0238(6) Uani 1 1 d . . . . . N3 N 0.3247(2) 0.5005(2) 0.40523(15) 0.0224(6) Uani 1 1 d . . . . . N1 N 0.4082(2) 0.23383(18) 0.58469(14) 0.0163(5) Uani 1 1 d . . . . . C6 C 0.3360(3) 0.4573(2) 0.51725(17) 0.0199(6) Uani 1 1 d . . . . . H6 H 0.317813 0.524379 0.539264 0.024 Uiso 1 1 calc R U . . . C5 C 0.3923(2) 0.2963(2) 0.54061(17) 0.0161(6) Uani 1 1 d . . . . . H5 H 0.406944 0.274926 0.487770 0.019 Uiso 1 1 calc R U . . . C4 C 0.3551(3) 0.3920(2) 0.56862(17) 0.0171(6) Uani 1 1 d . . . . . C14 C 0.8177(3) 0.1533(2) 0.50238(17) 0.0169(6) Uani 1 1 d . . . . . C7 C 0.3498(3) 0.4725(2) 0.33589(18) 0.0212(6) Uani 1 1 d . . . . . H7 H 0.374539 0.407196 0.316602 0.025 Uiso 1 1 calc R U . . . C8 C 0.3414(3) 0.5387(2) 0.28562(17) 0.0171(6) Uani 1 1 d . . . . . C35 C 0.6657(3) 0.4167(2) 0.07160(17) 0.0183(6) Uani 1 1 d . . . . . C47 C 0.6502(3) 0.6616(2) 0.06325(17) 0.0191(6) Uani 1 1 d . . . . . C24 C 0.4267(3) 0.0176(2) 0.35825(18) 0.0195(6) Uani 1 1 d . . . . . C13 C 0.7018(3) 0.0938(2) 0.50449(17) 0.0179(6) Uani 1 1 d . . . . . C37 C 0.7756(3) 0.3777(2) 0.11565(17) 0.0190(6) Uani 1 1 d . . . . . C16 C 0.8910(3) 0.0851(2) 0.44976(19) 0.0217(6) Uani 1 1 d . . . . . H16A H 0.839878 0.055487 0.392748 0.026 Uiso 1 1 calc R U . . . H16B H 0.913074 0.028731 0.471125 0.026 Uiso 1 1 calc R U . . . C12 C 0.3721(3) 0.5060(2) 0.21079(17) 0.0184(6) Uani 1 1 d . . . . . H12 H 0.393079 0.439175 0.192552 0.022 Uiso 1 1 calc R U . . . C25 C 0.4002(3) 0.0399(2) 0.27722(17) 0.0201(6) Uani 1 1 d . . . . . C3 C 0.3376(3) 0.4236(2) 0.64725(17) 0.0188(6) Uani 1 1 d . . . . . H3 H 0.313927 0.488787 0.668792 0.023 Uiso 1 1 calc R U . . . C2 C 0.3551(3) 0.3593(2) 0.69358(17) 0.0191(6) Uani 1 1 d . . . . . H2 H 0.343450 0.379281 0.747247 0.023 Uiso 1 1 calc R U . . . C17 C 0.7838(3) 0.2408(2) 0.46842(18) 0.0198(6) Uani 1 1 d . . . . . H17A H 0.731190 0.212699 0.411728 0.024 Uiso 1 1 calc R U . . . H17B H 0.736986 0.285477 0.502278 0.024 Uiso 1 1 calc R U . . . C1 C 0.3897(3) 0.2651(2) 0.66014(17) 0.0176(6) Uani 1 1 d . . . . . H1 H 0.401037 0.220665 0.691781 0.021 Uiso 1 1 calc R U . . . C11 C 0.3407(3) 0.6577(2) 0.18873(18) 0.0200(6) Uani 1 1 d . . . . . H11 H 0.339463 0.699016 0.154789 0.024 Uiso 1 1 calc R U . . . C20 C 1.0151(3) 0.2613(2) 0.59155(18) 0.0243(7) Uani 1 1 d . . . . . H20 H 1.066898 0.290788 0.649118 0.029 Uiso 1 1 calc R U . . . C18 C 0.9003(3) 0.3024(2) 0.46922(19) 0.0254(7) Uani 1 1 d . . . . . H18 H 0.877540 0.358530 0.446697 0.031 Uiso 1 1 calc R U . . . C48 C 0.7482(3) 0.7534(2) 0.10281(17) 0.0194(6) Uani 1 1 d . . . . . C15 C 0.9000(3) 0.1974(2) 0.59041(17) 0.0214(6) Uani 1 1 d . . . . . H15A H 0.853913 0.240069 0.626140 0.026 Uiso 1 1 calc R U . . . H15B H 0.924112 0.141381 0.611784 0.026 Uiso 1 1 calc R U . . . C9 C 0.3113(3) 0.6368(2) 0.31157(18) 0.0209(6) Uani 1 1 d . . . . . H9 H 0.292502 0.662507 0.362915 0.025 Uiso 1 1 calc R U . . . C10 C 0.3090(3) 0.6963(2) 0.26215(18) 0.0224(7) Uani 1 1 d . . . . . H10 H 0.286074 0.762765 0.278040 0.027 Uiso 1 1 calc R U . . . C19 C 0.9790(3) 0.3472(2) 0.5576(2) 0.0273(7) Uani 1 1 d . . . . . H19A H 1.053754 0.388713 0.559266 0.033 Uiso 1 1 calc R U . . . H19B H 0.932203 0.391601 0.591680 0.033 Uiso 1 1 calc R U . . . C22 C 1.0086(3) 0.1471(2) 0.45102(19) 0.0253(7) Uani 1 1 d . . . . . H22 H 1.055965 0.102091 0.416719 0.030 Uiso 1 1 calc R U . . . C23 C 0.9732(3) 0.2332(3) 0.4171(2) 0.0285(7) Uani 1 1 d . . . . . H23A H 0.922836 0.204435 0.359785 0.034 Uiso 1 1 calc R U . . . H23B H 1.048235 0.273149 0.417347 0.034 Uiso 1 1 calc R U . . . C52 C 0.7961(3) 0.9356(3) 0.1130(2) 0.0286(7) Uani 1 1 d . . . . . H52 H 0.764213 0.992650 0.094617 0.034 Uiso 1 1 calc R U . . . C49 C 0.7763(3) 0.7866(3) 0.19626(18) 0.0258(7) Uani 1 1 d . . . . . H49A H 0.806356 0.730353 0.215443 0.031 Uiso 1 1 calc R U . . . H49B H 0.700314 0.802683 0.213552 0.031 Uiso 1 1 calc R U . . . C51 C 0.6994(3) 0.8416(2) 0.07474(19) 0.0239(7) Uani 1 1 d . . . . . H51A H 0.680108 0.821575 0.014308 0.029 Uiso 1 1 calc R U . . . H51B H 0.622957 0.857382 0.091587 0.029 Uiso 1 1 calc R U . . . C50 C 0.8664(3) 0.7299(2) 0.0758(2) 0.0250(7) Uani 1 1 d . . . . . H50A H 0.898299 0.672686 0.092773 0.030 Uiso 1 1 calc R U . . . H50B H 0.848584 0.709757 0.015379 0.030 Uiso 1 1 calc R U . . . C54 C 0.8740(3) 0.8804(3) 0.23516(19) 0.0305(8) Uani 1 1 d . . . . . H54 H 0.891962 0.900889 0.296165 0.037 Uiso 1 1 calc R U . . . C21 C 1.0882(3) 0.1935(2) 0.5392(2) 0.0255(7) Uani 1 1 d . . . . . H21A H 1.113591 0.138834 0.561848 0.031 Uiso 1 1 calc R U . . . H21B H 1.163056 0.234058 0.539866 0.031 Uiso 1 1 calc R U . . . C38 C 0.7366(3) 0.3199(3) 0.1686(2) 0.0336(8) Uani 1 1 d . . . . . H38A H 0.676794 0.259806 0.133447 0.040 Uiso 1 1 calc R U . . . H38B H 0.696334 0.364255 0.207631 0.040 Uiso 1 1 calc R U . . . C41 C 0.9810(3) 0.4373(3) 0.2212(2) 0.0334(8) Uani 1 1 d . . . . . H41 H 1.040335 0.498040 0.258229 0.040 Uiso 1 1 calc R U . . . C56 C 0.9634(3) 0.8242(3) 0.1148(2) 0.0311(8) Uani 1 1 d . . . . . H56 H 1.040304 0.808313 0.097439 0.037 Uiso 1 1 calc R U . . . C57 C 0.9139(3) 0.9107(3) 0.0861(2) 0.0318(8) Uani 1 1 d . . . . . H57A H 0.896244 0.890541 0.025745 0.038 Uiso 1 1 calc R U . . . H57B H 0.976236 0.971455 0.109910 0.038 Uiso 1 1 calc R U . . . C53 C 0.8251(3) 0.9667(3) 0.2065(2) 0.0321(8) Uani 1 1 d . . . . . H53A H 0.887025 1.027795 0.231236 0.039 Uiso 1 1 calc R U . . . H53B H 0.749768 0.983734 0.224465 0.039 Uiso 1 1 calc R U . . . C43 C 0.9531(3) 0.2754(3) 0.1040(2) 0.0387(9) Uani 1 1 d . . . . . H43 H 0.994247 0.230434 0.064993 0.046 Uiso 1 1 calc R U . . . C40 C 0.8676(3) 0.4712(3) 0.1725(2) 0.0285(7) Uani 1 1 d . . . . . H40A H 0.827293 0.516259 0.211075 0.034 Uiso 1 1 calc R U . . . H40B H 0.894030 0.509771 0.139505 0.034 Uiso 1 1 calc R U . . . C45 C 0.8494(3) 0.2860(3) 0.2159(2) 0.0412(9) Uani 1 1 d . . . . . H45 H 0.822934 0.247677 0.249724 0.049 Uiso 1 1 calc R U . . . C42 C 1.0415(3) 0.3694(3) 0.1596(2) 0.0378(9) Uani 1 1 d . . . . . H42A H 1.066550 0.407834 0.126038 0.045 Uiso 1 1 calc R U . . . H42B H 1.116040 0.348700 0.189261 0.045 Uiso 1 1 calc R U . . . C33 C 0.3869(4) -0.0270(3) 0.1238(2) 0.0431(9) Uani 1 1 d . . . . . H33 H 0.393560 -0.087218 0.077502 0.052 Uiso 1 1 calc R U . . . C39 C 0.8401(3) 0.3099(3) 0.0563(2) 0.0338(8) Uani 1 1 d . . . . . H39A H 0.866317 0.347842 0.022817 0.041 Uiso 1 1 calc R U . . . H39B H 0.782195 0.249693 0.018990 0.041 Uiso 1 1 calc R U . . . C55 C 0.9908(3) 0.8538(3) 0.2083(2) 0.0361(8) Uani 1 1 d . . . . . H55A H 1.020996 0.796688 0.226041 0.043 Uiso 1 1 calc R U . . . H55B H 1.055421 0.912937 0.234060 0.043 Uiso 1 1 calc R U . . . C29 C 0.2470(4) 0.0934(4) 0.1731(3) 0.0502(11) Uani 1 1 d . . . . . H29 H 0.162323 0.112410 0.159148 0.060 Uiso 1 1 calc R U . . . C46 C 0.9378(3) 0.3782(3) 0.2713(2) 0.0403(9) Uani 1 1 d . . . . . H46A H 1.009412 0.356764 0.303371 0.048 Uiso 1 1 calc R U . . . H46B H 0.897114 0.422236 0.310086 0.048 Uiso 1 1 calc R U . . . C32 C 0.4810(4) 0.0582(4) 0.1360(3) 0.0519(11) Uani 1 1 d . . . . . H32A H 0.471313 0.073521 0.084151 0.062 Uiso 1 1 calc R U . . . H32B H 0.563751 0.037633 0.150456 0.062 Uiso 1 1 calc R U . . . C34 C 0.2610(4) 0.0011(4) 0.1082(2) 0.0507(11) Uani 1 1 d . . . . . H34A H 0.202413 -0.056146 0.104735 0.061 Uiso 1 1 calc R U . . . H34B H 0.240126 0.013255 0.054818 0.061 Uiso 1 1 calc R U . . . C26 C 0.2734(4) 0.0706(4) 0.2573(2) 0.0478(11) Uani 1 1 d . . . . . H26A H 0.266740 0.131947 0.301610 0.057 Uiso 1 1 calc R U . . . H26B H 0.211594 0.015408 0.253557 0.057 Uiso 1 1 calc R U . . . C44 C 0.9104(4) 0.2178(3) 0.1560(3) 0.0481(11) Uani 1 1 d . . . . . H44A H 0.851698 0.157472 0.119942 0.058 Uiso 1 1 calc R U . . . H44B H 0.981795 0.194278 0.186451 0.058 Uiso 1 1 calc R U . . . C30 C 0.3393(5) 0.1798(3) 0.1882(3) 0.0639(14) Uani 1 1 d . . . . . H30A H 0.332560 0.235723 0.236496 0.077 Uiso 1 1 calc R U . . . H30B H 0.321885 0.204378 0.140441 0.077 Uiso 1 1 calc R U . . . C31 C 0.4703(5) 0.1526(4) 0.2029(2) 0.0619(15) Uani 1 1 d . . . . . H31 H 0.530434 0.210729 0.208084 0.074 Uiso 1 1 calc R U . . . C27 C 0.4967(4) 0.1237(4) 0.2840(2) 0.0522(12) Uani 1 1 d . . . . . H27A H 0.578890 0.100953 0.294045 0.063 Uiso 1 1 calc R U . . . H27B H 0.496383 0.184273 0.330899 0.063 Uiso 1 1 calc R U . . . C28 C 0.4084(4) -0.0549(3) 0.2050(2) 0.0479(10) Uani 1 1 d . . . . . H28A H 0.345548 -0.111022 0.198184 0.058 Uiso 1 1 calc R U . . . H28B H 0.490206 -0.077778 0.217261 0.058 Uiso 1 1 calc R U . . . 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 0.01991(19) 0.0162(2) 0.01619(19) 0.00795(14) 0.00784(14) 0.00548(14) Cu2 0.0207(2) 0.0186(2) 0.01181(19) 0.00567(14) 0.00586(14) 0.00429(14) O1 0.0229(11) 0.0214(12) 0.0350(12) 0.0050(10) 0.0163(10) 0.0041(9) O3 0.0380(13) 0.0252(12) 0.0185(11) 0.0102(9) 0.0093(9) 0.0139(10) O4 0.0390(13) 0.0232(12) 0.0201(11) 0.0113(9) 0.0092(10) 0.0123(10) O2 0.0260(11) 0.0181(12) 0.0361(13) 0.0095(10) 0.0151(10) 0.0041(9) O6 0.0320(12) 0.0498(16) 0.0181(11) 0.0178(11) 0.0125(9) 0.0209(11) O5 0.0355(13) 0.0417(14) 0.0172(11) 0.0143(10) 0.0118(10) 0.0229(11) O7 0.0328(12) 0.0278(13) 0.0231(11) 0.0009(10) 0.0136(10) -0.0061(10) O8 0.0427(14) 0.0311(13) 0.0185(11) -0.0014(10) 0.0161(10) -0.0116(11) N4 0.0190(12) 0.0187(13) 0.0158(12) 0.0054(10) 0.0059(10) 0.0032(10) N2 0.0371(15) 0.0198(14) 0.0212(14) 0.0113(11) 0.0131(11) 0.0087(11) N3 0.0325(14) 0.0213(14) 0.0201(13) 0.0118(11) 0.0118(11) 0.0081(11) N1 0.0164(12) 0.0187(13) 0.0178(12) 0.0098(10) 0.0065(10) 0.0038(10) C6 0.0250(16) 0.0191(15) 0.0201(15) 0.0089(12) 0.0104(12) 0.0066(12) C5 0.0181(14) 0.0174(15) 0.0141(14) 0.0051(12) 0.0068(11) 0.0027(11) C4 0.0172(14) 0.0176(15) 0.0172(14) 0.0069(12) 0.0038(11) 0.0025(11) C14 0.0169(14) 0.0173(15) 0.0171(14) 0.0059(12) 0.0051(11) 0.0035(11) C7 0.0289(16) 0.0165(15) 0.0193(15) 0.0060(12) 0.0082(13) 0.0025(12) C8 0.0202(14) 0.0181(15) 0.0138(14) 0.0054(12) 0.0058(11) 0.0023(12) C35 0.0215(15) 0.0181(15) 0.0147(14) 0.0057(12) 0.0030(12) 0.0017(12) C47 0.0235(15) 0.0198(16) 0.0173(15) 0.0095(12) 0.0064(12) 0.0060(12) C24 0.0167(14) 0.0225(16) 0.0228(16) 0.0119(13) 0.0052(12) 0.0048(12) C13 0.0212(15) 0.0202(16) 0.0140(14) 0.0080(12) 0.0041(12) 0.0041(12) C37 0.0233(15) 0.0170(15) 0.0154(14) 0.0044(12) 0.0038(12) 0.0028(12) C16 0.0221(15) 0.0200(16) 0.0236(16) 0.0046(13) 0.0102(13) 0.0051(12) C12 0.0218(15) 0.0162(15) 0.0153(14) 0.0024(12) 0.0048(12) 0.0023(12) C25 0.0237(15) 0.0221(16) 0.0169(15) 0.0103(12) 0.0045(12) 0.0027(12) C3 0.0201(15) 0.0166(15) 0.0188(15) 0.0028(12) 0.0068(12) 0.0040(12) C2 0.0202(15) 0.0250(16) 0.0127(14) 0.0055(12) 0.0062(11) 0.0027(12) C17 0.0196(15) 0.0206(16) 0.0197(15) 0.0094(12) 0.0020(12) 0.0035(12) C1 0.0184(14) 0.0202(15) 0.0173(14) 0.0092(12) 0.0059(12) 0.0043(12) C11 0.0245(16) 0.0195(16) 0.0184(15) 0.0091(12) 0.0061(12) 0.0047(12) C20 0.0233(16) 0.0275(17) 0.0175(15) 0.0071(13) -0.0022(12) -0.0003(13) C18 0.0268(17) 0.0239(17) 0.0300(17) 0.0161(14) 0.0059(14) 0.0032(13) C48 0.0234(15) 0.0213(16) 0.0141(14) 0.0077(12) 0.0037(12) 0.0017(12) C15 0.0242(16) 0.0244(17) 0.0157(15) 0.0080(12) 0.0030(12) 0.0052(13) C9 0.0253(16) 0.0218(16) 0.0185(15) 0.0058(12) 0.0117(12) 0.0060(12) C10 0.0295(17) 0.0182(16) 0.0242(16) 0.0096(13) 0.0114(13) 0.0081(13) C19 0.0230(16) 0.0237(17) 0.0331(18) 0.0083(14) 0.0050(14) 0.0014(13) C22 0.0239(16) 0.0238(17) 0.0286(17) 0.0041(14) 0.0136(13) 0.0033(13) C23 0.0268(17) 0.038(2) 0.0245(17) 0.0140(15) 0.0091(14) -0.0014(14) C52 0.0346(18) 0.0242(17) 0.0316(18) 0.0129(14) 0.0115(15) 0.0053(14) C49 0.0321(18) 0.0288(18) 0.0157(15) 0.0072(13) 0.0051(13) 0.0009(14) C51 0.0279(16) 0.0248(17) 0.0198(15) 0.0081(13) 0.0063(13) 0.0056(13) C50 0.0258(16) 0.0247(17) 0.0275(17) 0.0110(14) 0.0089(13) 0.0057(13) C54 0.0360(19) 0.033(2) 0.0165(16) 0.0044(14) 0.0029(14) -0.0036(15) C21 0.0182(15) 0.0250(17) 0.0338(18) 0.0130(14) 0.0027(13) 0.0030(13) C38 0.0321(19) 0.037(2) 0.038(2) 0.0218(17) 0.0078(15) 0.0079(15) C41 0.0304(18) 0.032(2) 0.0305(18) 0.0049(15) 0.0024(15) -0.0006(15) C56 0.0261(17) 0.036(2) 0.0336(19) 0.0120(16) 0.0114(15) 0.0008(15) C57 0.0369(19) 0.0287(19) 0.0305(18) 0.0098(15) 0.0118(15) -0.0048(15) C53 0.0354(19) 0.0263(18) 0.0266(18) -0.0012(14) 0.0075(15) -0.0039(15) C43 0.043(2) 0.034(2) 0.036(2) 0.0082(17) 0.0062(17) 0.0188(17) C40 0.0329(18) 0.0238(18) 0.0267(17) 0.0067(14) 0.0056(14) 0.0046(14) C45 0.036(2) 0.052(3) 0.048(2) 0.036(2) 0.0073(17) 0.0068(18) C42 0.0295(18) 0.045(2) 0.042(2) 0.0165(18) 0.0116(16) 0.0075(16) C33 0.057(2) 0.038(2) 0.0271(19) 0.0073(17) 0.0002(17) 0.0129(19) C39 0.0366(19) 0.033(2) 0.0289(18) 0.0050(15) 0.0078(15) 0.0121(15) C55 0.0314(19) 0.041(2) 0.0294(19) 0.0090(16) -0.0003(15) -0.0021(16) C29 0.042(2) 0.057(3) 0.058(3) 0.024(2) 0.012(2) 0.029(2) C46 0.038(2) 0.056(3) 0.040(2) 0.0292(19) 0.0133(17) 0.0191(18) C32 0.043(2) 0.075(3) 0.053(3) 0.034(2) 0.024(2) 0.013(2) C34 0.048(2) 0.064(3) 0.034(2) 0.009(2) 0.0110(18) -0.005(2) C26 0.045(2) 0.070(3) 0.039(2) 0.025(2) 0.0173(18) 0.023(2) C44 0.035(2) 0.026(2) 0.081(3) 0.024(2) 0.001(2) 0.0093(16) C30 0.112(4) 0.037(3) 0.034(2) 0.0077(19) 0.002(2) 0.027(3) C31 0.074(3) 0.068(3) 0.033(2) 0.014(2) 0.005(2) -0.043(3) C27 0.049(2) 0.070(3) 0.032(2) 0.020(2) 0.0017(18) -0.024(2) C28 0.076(3) 0.040(2) 0.033(2) 0.0157(18) 0.016(2) 0.017(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 Cu1 84.16(6) . 2_656 ? O1 Cu1 O3 87.89(9) . . ? O1 Cu1 O4 90.72(10) . 2_656 ? O1 Cu1 O2 168.99(9) . 2_656 ? O1 Cu1 N1 92.58(9) . . ? O3 Cu1 Cu1 82.88(6) . 2_656 ? O3 Cu1 N1 94.23(9) . . ? O4 Cu1 Cu1 86.34(6) 2_656 2_656 ? O4 Cu1 O3 169.21(9) 2_656 . ? O4 Cu1 N1 96.52(9) 2_656 . ? O2 Cu1 Cu1 84.93(6) 2_656 2_656 ? O2 Cu1 O3 92.21(9) 2_656 . ? O2 Cu1 O4 87.12(9) 2_656 2_656 ? O2 Cu1 N1 98.39(9) 2_656 . ? N1 Cu1 Cu1 175.70(6) . 2_656 ? O6 Cu2 Cu2 82.82(6) 2_665 2_665 ? O6 Cu2 N4 91.57(9) 2_665 . ? O5 Cu2 Cu2 86.77(6) . 2_665 ? O5 Cu2 O6 169.50(8) . 2_665 ? O5 Cu2 N4 98.87(9) . . ? O7 Cu2 Cu2 85.28(6) . 2_665 ? O7 Cu2 O6 90.53(10) . 2_665 ? O7 Cu2 O5 87.24(10) . . ? O7 Cu2 N4 96.13(9) . . ? O8 Cu2 Cu2 84.28(6) 2_665 2_665 ? O8 Cu2 O6 89.63(11) 2_665 2_665 ? O8 Cu2 O5 90.69(11) 2_665 . ? O8 Cu2 O7 169.46(8) 2_665 . ? O8 Cu2 N4 94.40(9) 2_665 . ? N4 Cu2 Cu2 174.24(7) . 2_665 ? C13 O1 Cu1 123.19(19) . . ? C24 O3 Cu1 124.6(2) . . ? C24 O4 Cu1 120.75(19) . 2_656 ? C13 O2 Cu1 122.43(19) . 2_656 ? C35 O6 Cu2 124.97(19) . 2_665 ? C35 O5 Cu2 120.29(19) . . ? C47 O7 Cu2 121.81(19) . . ? C47 O8 Cu2 123.68(19) . 2_665 ? C12 N4 Cu2 120.52(19) . . ? C12 N4 C11 118.6(2) . . ? C11 N4 Cu2 119.73(19) . . ? C6 N2 N3 112.0(3) . . ? C7 N3 N2 111.0(3) . . ? C5 N1 Cu1 119.55(18) . . ? C5 N1 C1 118.4(2) . . ? C1 N1 Cu1 122.02(19) . . ? N2 C6 H6 119.6 . . ? N2 C6 C4 120.9(3) . . ? C4 C6 H6 119.6 . . ? N1 C5 H5 118.6 . . ? N1 C5 C4 122.9(3) . . ? C4 C5 H5 118.6 . . ? C5 C4 C6 121.0(3) . . ? C3 C4 C6 121.0(3) . . ? C3 C4 C5 118.0(3) . . ? C13 C14 C16 111.7(2) . . ? C13 C14 C17 110.3(2) . . ? C13 C14 C15 108.2(2) . . ? C16 C14 C17 109.1(2) . . ? C16 C14 C15 108.0(2) . . ? C15 C14 C17 109.4(2) . . ? N3 C7 H7 119.3 . . ? N3 C7 C8 121.3(3) . . ? C8 C7 H7 119.3 . . ? C12 C8 C7 119.5(3) . . ? C9 C8 C7 122.4(3) . . ? C9 C8 C12 117.9(3) . . ? O6 C35 O5 124.8(3) . . ? O6 C35 C37 117.4(2) . . ? O5 C35 C37 117.7(2) . . ? O7 C47 C48 118.0(3) . . ? O8 C47 O7 124.6(3) . . ? O8 C47 C48 117.5(2) . . ? O3 C24 C25 117.0(3) . . ? O4 C24 O3 124.7(3) . . ? O4 C24 C25 118.2(3) . . ? O1 C13 C14 116.4(3) . . ? O2 C13 O1 124.9(3) . . ? O2 C13 C14 118.7(2) . . ? C35 C37 C38 110.5(2) . . ? C35 C37 C40 107.2(2) . . ? C35 C37 C39 112.4(2) . . ? C38 C37 C40 108.2(3) . . ? C39 C37 C38 109.8(3) . . ? C39 C37 C40 108.4(3) . . ? C14 C16 H16A 109.6 . . ? C14 C16 H16B 109.6 . . ? C14 C16 C22 110.2(2) . . ? H16A C16 H16B 108.1 . . ? C22 C16 H16A 109.6 . . ? C22 C16 H16B 109.6 . . ? N4 C12 C8 122.8(3) . . ? N4 C12 H12 118.6 . . ? C8 C12 H12 118.6 . . ? C24 C25 C28 111.4(3) . . ? C26 C25 C24 110.8(3) . . ? C26 C25 C27 110.6(3) . . ? C26 C25 C28 108.1(3) . . ? C27 C25 C24 108.5(3) . . ? C27 C25 C28 107.5(3) . . ? C4 C3 H3 120.3 . . ? C2 C3 C4 119.4(3) . . ? C2 C3 H3 120.3 . . ? C3 C2 H2 120.7 . . ? C1 C2 C3 118.6(3) . . ? C1 C2 H2 120.7 . . ? C14 C17 H17A 109.6 . . ? C14 C17 H17B 109.6 . . ? H17A C17 H17B 108.1 . . ? C18 C17 C14 110.1(2) . . ? C18 C17 H17A 109.6 . . ? C18 C17 H17B 109.6 . . ? N1 C1 C2 122.8(3) . . ? N1 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? N4 C11 H11 118.8 . . ? N4 C11 C10 122.4(3) . . ? C10 C11 H11 118.8 . . ? C15 C20 H20 109.3 . . ? C19 C20 H20 109.3 . . ? C19 C20 C15 110.2(3) . . ? C21 C20 H20 109.3 . . ? C21 C20 C15 109.2(3) . . ? C21 C20 C19 109.5(3) . . ? C17 C18 H18 109.6 . . ? C17 C18 C19 108.8(3) . . ? C17 C18 C23 109.7(3) . . ? C19 C18 H18 109.6 . . ? C19 C18 C23 109.4(3) . . ? C23 C18 H18 109.6 . . ? C47 C48 C49 111.2(2) . . ? C47 C48 C51 108.2(2) . . ? C47 C48 C50 110.5(2) . . ? C49 C48 C51 108.3(3) . . ? C49 C48 C50 109.7(3) . . ? C50 C48 C51 108.8(2) . . ? C14 C15 H15A 109.7 . . ? C14 C15 H15B 109.7 . . ? C20 C15 C14 110.0(2) . . ? C20 C15 H15A 109.7 . . ? C20 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C8 C9 H9 120.3 . . ? C10 C9 C8 119.3(3) . . ? C10 C9 H9 120.3 . . ? C11 C10 H10 120.5 . . ? C9 C10 C11 118.9(3) . . ? C9 C10 H10 120.5 . . ? C20 C19 C18 109.6(3) . . ? C20 C19 H19A 109.8 . . ? C20 C19 H19B 109.8 . . ? C18 C19 H19A 109.8 . . ? C18 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? C16 C22 H22 109.7 . . ? C23 C22 C16 109.1(3) . . ? C23 C22 H22 109.7 . . ? C23 C22 C21 108.6(3) . . ? C21 C22 C16 110.0(3) . . ? C21 C22 H22 109.7 . . ? C18 C23 H23A 109.6 . . ? C18 C23 H23B 109.6 . . ? C22 C23 C18 110.1(2) . . ? C22 C23 H23A 109.6 . . ? C22 C23 H23B 109.6 . . ? H23A C23 H23B 108.2 . . ? C51 C52 H52 109.6 . . ? C51 C52 C57 109.4(3) . . ? C57 C52 H52 109.6 . . ? C53 C52 H52 109.6 . . ? C53 C52 C51 109.6(3) . . ? C53 C52 C57 109.0(3) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? C48 C49 C54 110.5(3) . . ? H49A C49 H49B 108.1 . . ? C54 C49 H49A 109.5 . . ? C54 C49 H49B 109.5 . . ? C48 C51 H51A 109.7 . . ? C48 C51 H51B 109.7 . . ? C52 C51 C48 109.8(3) . . ? C52 C51 H51A 109.7 . . ? C52 C51 H51B 109.7 . . ? H51A C51 H51B 108.2 . . ? C48 C50 H50A 109.7 . . ? C48 C50 H50B 109.7 . . ? H50A C50 H50B 108.2 . . ? C56 C50 C48 109.7(3) . . ? C56 C50 H50A 109.7 . . ? C56 C50 H50B 109.7 . . ? C49 C54 H54 109.7 . . ? C53 C54 C49 108.8(3) . . ? C53 C54 H54 109.7 . . ? C53 C54 C55 110.2(3) . . ? C55 C54 C49 108.7(3) . . ? C55 C54 H54 109.7 . . ? C20 C21 C22 109.6(2) . . ? C20 C21 H21A 109.8 . . ? C20 C21 H21B 109.8 . . ? C22 C21 H21A 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? C37 C38 H38A 109.7 . . ? C37 C38 H38B 109.7 . . ? C37 C38 C45 109.8(3) . . ? H38A C38 H38B 108.2 . . ? C45 C38 H38A 109.7 . . ? C45 C38 H38B 109.7 . . ? C40 C41 H41 110.1 . . ? C42 C41 H41 110.1 . . ? C42 C41 C40 107.9(3) . . ? C46 C41 H41 110.1 . . ? C46 C41 C40 108.5(3) . . ? C46 C41 C42 110.1(3) . . ? C50 C56 H56 109.4 . . ? C57 C56 C50 108.9(3) . . ? C57 C56 H56 109.4 . . ? C57 C56 C55 110.5(3) . . ? C55 C56 C50 109.1(3) . . ? C55 C56 H56 109.4 . . ? C52 C57 H57A 109.7 . . ? C52 C57 H57B 109.7 . . ? C56 C57 C52 109.7(3) . . ? C56 C57 H57A 109.7 . . ? C56 C57 H57B 109.7 . . ? H57A C57 H57B 108.2 . . ? C52 C53 H53A 109.7 . . ? C52 C53 H53B 109.7 . . ? C54 C53 C52 110.0(3) . . ? C54 C53 H53A 109.7 . . ? C54 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C42 C43 H43 110.1 . . ? C42 C43 C39 108.3(3) . . ? C42 C43 C44 109.6(3) . . ? C39 C43 H43 110.1 . . ? C44 C43 H43 110.1 . . ? C44 C43 C39 108.6(3) . . ? C37 C40 C41 110.2(3) . . ? C37 C40 H40A 109.6 . . ? C37 C40 H40B 109.6 . . ? C41 C40 H40A 109.6 . . ? C41 C40 H40B 109.6 . . ? H40A C40 H40B 108.1 . . ? C38 C45 H45 109.3 . . ? C46 C45 C38 109.3(3) . . ? C46 C45 H45 109.3 . . ? C46 C45 C44 110.2(3) . . ? C44 C45 C38 109.6(3) . . ? C44 C45 H45 109.3 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C43 C42 C41 110.7(3) . . ? C43 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C32 C33 H33 110.0 . . ? C32 C33 C28 108.7(3) . . ? C34 C33 H33 110.0 . . ? C34 C33 C32 112.2(4) . . ? C34 C33 C28 106.0(3) . . ? C28 C33 H33 110.0 . . ? C37 C39 C43 110.4(3) . . ? C37 C39 H39A 109.6 . . ? C37 C39 H39B 109.6 . . ? C43 C39 H39A 109.6 . . ? C43 C39 H39B 109.6 . . ? H39A C39 H39B 108.1 . . ? C54 C55 C56 109.5(3) . . ? C54 C55 H55A 109.8 . . ? C54 C55 H55B 109.8 . . ? C56 C55 H55A 109.8 . . ? C56 C55 H55B 109.8 . . ? H55A C55 H55B 108.2 . . ? C34 C29 H29 110.4 . . ? C34 C29 C26 108.5(4) . . ? C26 C29 H29 110.4 . . ? C30 C29 H29 110.4 . . ? C30 C29 C34 112.7(4) . . ? C30 C29 C26 104.3(4) . . ? C41 C46 H46A 109.6 . . ? C41 C46 H46B 109.6 . . ? C45 C46 C41 110.4(3) . . ? C45 C46 H46A 109.6 . . ? C45 C46 H46B 109.6 . . ? H46A C46 H46B 108.1 . . ? C33 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C33 C32 C31 111.7(3) . . ? H32A C32 H32B 107.9 . . ? C31 C32 H32A 109.3 . . ? C31 C32 H32B 109.3 . . ? C33 C34 C29 112.5(3) . . ? C33 C34 H34A 109.1 . . ? C33 C34 H34B 109.1 . . ? C29 C34 H34A 109.1 . . ? C29 C34 H34B 109.1 . . ? H34A C34 H34B 107.8 . . ? C25 C26 C29 110.2(3) . . ? C25 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? C29 C26 H26A 109.6 . . ? C29 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C43 C44 H44A 109.6 . . ? C43 C44 H44B 109.6 . . ? C45 C44 C43 110.3(3) . . ? C45 C44 H44A 109.6 . . ? C45 C44 H44B 109.6 . . ? H44A C44 H44B 108.1 . . ? C29 C30 H30A 109.0 . . ? C29 C30 H30B 109.0 . . ? C29 C30 C31 112.7(4) . . ? H30A C30 H30B 107.8 . . ? C31 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? C32 C31 C30 111.0(3) . . ? C32 C31 H31 111.0 . . ? C32 C31 C27 105.8(4) . . ? C30 C31 H31 111.0 . . ? C30 C31 C27 106.6(4) . . ? C27 C31 H31 111.0 . . ? C25 C27 C31 110.5(3) . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C31 C27 H27A 109.5 . . ? C31 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C25 C28 C33 109.7(3) . . ? C25 C28 H28A 109.7 . . ? C25 C28 H28B 109.7 . . ? C33 C28 H28A 109.7 . . ? C33 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? 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 Cu1 2.6094(7) 2_656 ? Cu1 O1 1.974(2) . ? Cu1 O3 1.980(2) . ? Cu1 O4 1.978(2) 2_656 ? Cu1 O2 1.974(2) 2_656 ? Cu1 N1 2.166(2) . ? Cu2 Cu2 2.5842(6) 2_665 ? Cu2 O6 1.973(2) 2_665 ? Cu2 O5 1.971(2) . ? Cu2 O7 1.965(2) . ? Cu2 O8 1.956(2) 2_665 ? Cu2 N4 2.147(2) . ? O1 C13 1.261(3) . ? O3 C24 1.264(4) . ? O4 C24 1.261(4) . ? O2 C13 1.259(4) . ? O6 C35 1.250(3) . ? O5 C35 1.262(3) . ? O7 C47 1.265(4) . ? O8 C47 1.252(4) . ? N4 C12 1.330(4) . ? N4 C11 1.338(4) . ? N2 N3 1.408(4) . ? N2 C6 1.274(4) . ? N3 C7 1.276(4) . ? N1 C5 1.330(4) . ? N1 C1 1.346(4) . ? C6 H6 0.9500 . ? C6 C4 1.463(4) . ? C5 H5 0.9500 . ? C5 C4 1.397(4) . ? C4 C3 1.394(4) . ? C14 C13 1.530(4) . ? C14 C16 1.534(4) . ? C14 C17 1.543(4) . ? C14 C15 1.540(4) . ? C7 H7 0.9500 . ? C7 C8 1.460(4) . ? C8 C12 1.397(4) . ? C8 C9 1.390(4) . ? C35 C37 1.525(4) . ? C47 C48 1.521(4) . ? C24 C25 1.529(4) . ? C37 C38 1.532(4) . ? C37 C40 1.543(4) . ? C37 C39 1.532(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C22 1.542(4) . ? C12 H12 0.9500 . ? C25 C26 1.508(5) . ? C25 C27 1.517(5) . ? C25 C28 1.560(5) . ? C3 H3 0.9500 . ? C3 C2 1.383(4) . ? C2 H2 0.9500 . ? C2 C1 1.383(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.531(4) . ? C1 H1 0.9500 . ? C11 H11 0.9500 . ? C11 C10 1.387(4) . ? C20 H20 1.0000 . ? C20 C15 1.533(4) . ? C20 C19 1.528(5) . ? C20 C21 1.528(4) . ? C18 H18 1.0000 . ? C18 C19 1.532(5) . ? C18 C23 1.534(5) . ? C48 C49 1.530(4) . ? C48 C51 1.540(4) . ? C48 C50 1.538(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C9 H9 0.9500 . ? C9 C10 1.376(4) . ? C10 H10 0.9500 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C22 H22 1.0000 . ? C22 C23 1.529(5) . ? C22 C21 1.533(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C52 H52 1.0000 . ? C52 C51 1.534(4) . ? C52 C57 1.534(5) . ? C52 C53 1.532(5) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 C54 1.537(4) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C50 C56 1.537(5) . ? C54 H54 1.0000 . ? C54 C53 1.524(5) . ? C54 C55 1.528(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C45 1.534(5) . ? C41 H41 1.0000 . ? C41 C40 1.550(5) . ? C41 C42 1.528(5) . ? C41 C46 1.523(5) . ? C56 H56 1.0000 . ? C56 C57 1.528(5) . ? C56 C55 1.533(5) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C43 H43 1.0000 . ? C43 C42 1.523(5) . ? C43 C39 1.543(5) . ? C43 C44 1.533(6) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C45 H45 1.0000 . ? C45 C46 1.506(6) . ? C45 C44 1.515(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C33 H33 1.0000 . ? C33 C32 1.484(6) . ? C33 C34 1.480(6) . ? C33 C28 1.574(5) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C29 H29 1.0000 . ? C29 C34 1.486(6) . ? C29 C26 1.587(6) . ? C29 C30 1.471(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C31 1.513(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.528(7) . ? C31 H31 1.0000 . ? C31 C27 1.577(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 O1 C13 O2 -8.3(4) . . . . ? Cu1 O1 C13 C14 172.46(18) . . . . ? Cu1 O3 C24 O4 9.8(4) . . . . ? Cu1 O3 C24 C25 -167.89(19) . . . . ? Cu1 O4 C24 O3 -9.9(4) 2_656 . . . ? Cu1 O4 C24 C25 167.81(19) 2_656 . . . ? Cu1 O2 C13 O1 6.2(4) 2_656 . . . ? Cu1 O2 C13 C14 -174.57(18) 2_656 . . . ? Cu1 N1 C5 C4 178.9(2) . . . . ? Cu1 N1 C1 C2 179.8(2) . . . . ? Cu2 O6 C35 O5 7.5(5) 2_665 . . . ? Cu2 O6 C35 C37 -169.8(2) 2_665 . . . ? Cu2 O5 C35 O6 -5.3(4) . . . . ? Cu2 O5 C35 C37 171.94(19) . . . . ? Cu2 O7 C47 O8 6.0(4) . . . . ? Cu2 O7 C47 C48 -174.1(2) . . . . ? Cu2 O8 C47 O7 -8.2(5) 2_665 . . . ? Cu2 O8 C47 C48 171.9(2) 2_665 . . . ? Cu2 N4 C12 C8 166.4(2) . . . . ? Cu2 N4 C11 C10 -166.5(2) . . . . ? O3 C24 C25 C26 -50.8(4) . . . . ? O3 C24 C25 C27 70.7(4) . . . . ? O3 C24 C25 C28 -171.1(3) . . . . ? O4 C24 C25 C26 131.3(3) . . . . ? O4 C24 C25 C27 -107.1(4) . . . . ? O4 C24 C25 C28 11.0(4) . . . . ? O6 C35 C37 C38 -140.7(3) . . . . ? O6 C35 C37 C40 101.5(3) . . . . ? O6 C35 C37 C39 -17.6(4) . . . . ? O5 C35 C37 C38 41.8(4) . . . . ? O5 C35 C37 C40 -76.0(3) . . . . ? O5 C35 C37 C39 165.0(3) . . . . ? O7 C47 C48 C49 22.7(4) . . . . ? O7 C47 C48 C51 -96.1(3) . . . . ? O7 C47 C48 C50 144.8(3) . . . . ? O8 C47 C48 C49 -157.4(3) . . . . ? O8 C47 C48 C51 83.7(3) . . . . ? O8 C47 C48 C50 -35.3(4) . . . . ? N4 C11 C10 C9 0.3(5) . . . . ? N2 N3 C7 C8 -178.0(3) . . . . ? N2 C6 C4 C5 5.5(4) . . . . ? N2 C6 C4 C3 -174.9(3) . . . . ? N3 N2 C6 C4 -178.7(3) . . . . ? N3 C7 C8 C12 178.7(3) . . . . ? N3 C7 C8 C9 3.0(5) . . . . ? N1 C5 C4 C6 -178.5(3) . . . . ? N1 C5 C4 C3 1.9(4) . . . . ? C6 N2 N3 C7 170.6(3) . . . . ? C6 C4 C3 C2 179.2(3) . . . . ? C5 N1 C1 C2 0.0(4) . . . . ? C5 C4 C3 C2 -1.3(4) . . . . ? C4 C3 C2 C1 0.1(4) . . . . ? C14 C16 C22 C23 -59.9(3) . . . . ? C14 C16 C22 C21 59.1(3) . . . . ? C14 C17 C18 C19 -60.6(3) . . . . ? C14 C17 C18 C23 59.1(3) . . . . ? C7 C8 C12 N4 -176.2(3) . . . . ? C7 C8 C9 C10 177.8(3) . . . . ? C8 C9 C10 C11 -2.0(5) . . . . ? C35 C37 C38 C45 -177.1(3) . . . . ? C35 C37 C40 C41 178.6(3) . . . . ? C35 C37 C39 C43 178.1(3) . . . . ? C47 C48 C49 C54 -179.1(3) . . . . ? C47 C48 C51 C52 -179.7(2) . . . . ? C47 C48 C50 C56 178.8(2) . . . . ? C24 C25 C26 C29 -179.9(3) . . . . ? C24 C25 C27 C31 -177.8(4) . . . . ? C24 C25 C28 C33 -177.2(3) . . . . ? C13 C14 C16 C22 -178.5(2) . . . . ? C13 C14 C17 C18 178.0(2) . . . . ? C13 C14 C15 C20 -177.8(2) . . . . ? C37 C38 C45 C46 61.2(4) . . . . ? C37 C38 C45 C44 -59.6(4) . . . . ? C16 C14 C13 O1 -170.4(3) . . . . ? C16 C14 C13 O2 10.4(4) . . . . ? C16 C14 C17 C18 -58.9(3) . . . . ? C16 C14 C15 C20 61.1(3) . . . . ? C16 C22 C23 C18 59.6(3) . . . . ? C16 C22 C21 C20 -58.6(3) . . . . ? C12 N4 C11 C10 1.5(4) . . . . ? C12 C8 C9 C10 2.0(4) . . . . ? C3 C2 C1 N1 0.5(4) . . . . ? C17 C14 C13 O1 -48.8(3) . . . . ? C17 C14 C13 O2 131.9(3) . . . . ? C17 C14 C16 C22 59.3(3) . . . . ? C17 C14 C15 C20 -57.5(3) . . . . ? C17 C18 C19 C20 60.8(3) . . . . ? C17 C18 C23 C22 -59.6(3) . . . . ? C1 N1 C5 C4 -1.3(4) . . . . ? C11 N4 C12 C8 -1.5(4) . . . . ? C48 C49 C54 C53 60.5(3) . . . . ? C48 C49 C54 C55 -59.6(4) . . . . ? C48 C50 C56 C57 -60.8(3) . . . . ? C48 C50 C56 C55 59.8(4) . . . . ? C15 C14 C13 O1 70.8(3) . . . . ? C15 C14 C13 O2 -108.4(3) . . . . ? C15 C14 C16 C22 -59.5(3) . . . . ? C15 C14 C17 C18 59.1(3) . . . . ? C15 C20 C19 C18 -60.2(3) . . . . ? C15 C20 C21 C22 59.8(3) . . . . ? C9 C8 C12 N4 -0.2(4) . . . . ? C19 C20 C15 C14 58.6(3) . . . . ? C19 C20 C21 C22 -60.9(3) . . . . ? C19 C18 C23 C22 59.7(3) . . . . ? C23 C18 C19 C20 -59.0(3) . . . . ? C23 C22 C21 C20 60.6(3) . . . . ? C49 C48 C51 C52 59.7(3) . . . . ? C49 C48 C50 C56 -58.2(3) . . . . ? C49 C54 C53 C52 -59.5(3) . . . . ? C49 C54 C55 C56 61.0(4) . . . . ? C51 C48 C49 C54 -60.3(3) . . . . ? C51 C48 C50 C56 60.1(3) . . . . ? C51 C52 C57 C56 -60.3(4) . . . . ? C51 C52 C53 C54 59.8(4) . . . . ? C50 C48 C49 C54 58.4(3) . . . . ? C50 C48 C51 C52 -59.6(3) . . . . ? C50 C56 C57 C52 60.6(3) . . . . ? C50 C56 C55 C54 -61.6(4) . . . . ? C21 C20 C15 C14 -61.7(3) . . . . ? C21 C20 C19 C18 59.9(3) . . . . ? C21 C22 C23 C18 -60.2(3) . . . . ? C38 C37 C40 C41 59.4(3) . . . . ? C38 C37 C39 C43 -58.4(4) . . . . ? C38 C45 C46 C41 -61.3(4) . . . . ? C38 C45 C44 C43 61.0(4) . . . . ? C57 C52 C51 C48 59.7(3) . . . . ? C57 C52 C53 C54 -59.9(4) . . . . ? C57 C56 C55 C54 58.2(4) . . . . ? C53 C52 C51 C48 -59.7(3) . . . . ? C53 C52 C57 C56 59.5(4) . . . . ? C53 C54 C55 C56 -58.2(4) . . . . ? C40 C37 C38 C45 -59.9(4) . . . . ? C40 C37 C39 C43 59.7(4) . . . . ? C40 C41 C42 C43 -61.2(4) . . . . ? C40 C41 C46 C45 60.0(4) . . . . ? C42 C41 C40 C37 60.1(4) . . . . ? C42 C41 C46 C45 -57.9(4) . . . . ? C42 C43 C39 C37 -60.3(4) . . . . ? C42 C43 C44 C45 58.1(4) . . . . ? C33 C32 C31 C30 -52.2(5) . . . . ? C33 C32 C31 C27 63.1(5) . . . . ? C39 C37 C38 C45 58.3(4) . . . . ? C39 C37 C40 C41 -59.8(3) . . . . ? C39 C43 C42 C41 61.2(4) . . . . ? C39 C43 C44 C45 -60.0(4) . . . . ? C55 C54 C53 C52 59.7(4) . . . . ? C55 C56 C57 C52 -59.2(4) . . . . ? C29 C30 C31 C32 51.0(5) . . . . ? C29 C30 C31 C27 -63.9(5) . . . . ? C46 C41 C40 C37 -59.2(4) . . . . ? C46 C41 C42 C43 57.2(4) . . . . ? C46 C45 C44 C43 -59.3(4) . . . . ? C32 C33 C34 C29 -54.5(5) . . . . ? C32 C33 C28 C25 58.6(4) . . . . ? C32 C31 C27 C25 -62.9(5) . . . . ? C34 C33 C32 C31 54.5(5) . . . . ? C34 C33 C28 C25 -62.2(4) . . . . ? C34 C29 C26 C25 57.7(5) . . . . ? C34 C29 C30 C31 -51.3(5) . . . . ? C26 C25 C27 C31 -56.1(5) . . . . ? C26 C25 C28 C33 60.9(4) . . . . ? C26 C29 C34 C33 -61.9(5) . . . . ? C26 C29 C30 C31 66.1(4) . . . . ? C44 C43 C42 C41 -57.1(4) . . . . ? C44 C43 C39 C37 58.7(4) . . . . ? C44 C45 C46 C41 59.2(4) . . . . ? C30 C29 C34 C33 53.0(5) . . . . ? C30 C29 C26 C25 -62.6(4) . . . . ? C30 C31 C27 C25 55.4(5) . . . . ? C27 C25 C26 C29 59.7(4) . . . . ? C27 C25 C28 C33 -58.5(4) . . . . ? C28 C25 C26 C29 -57.6(4) . . . . ? C28 C25 C27 C31 61.6(5) . . . . ? C28 C33 C32 C31 -62.3(5) . . . . ? C28 C33 C34 C29 64.0(5) . . . . ?