data_1 _audit_creation_date 2020-02-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C50 H42 Cu3 N8 O18, 2(H2 O), 0.5(O)' _chemical_formula_sum 'C50 H46 Cu3 N8 O20.50' _chemical_formula_weight 1277.57 _chemical_melting_point ? _chemical_oxdiff_formula 'C H O N Co Cu Li' _chemical_oxdiff_usercomment WJ7.9-272 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' _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. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.62350(12) _cell_length_b 15.1124(3) _cell_length_c 15.6935(2) _cell_angle_alpha 98.7521(14) _cell_angle_beta 97.635(2) _cell_angle_gamma 96.0267(18) _cell_volume 1295.77(4) _cell_formula_units_Z 1 _cell_measurement_reflns_used 1587 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.2897 _cell_measurement_theta_min 3.3148 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.309 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.92709 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.637 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 653 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_unetI/netI 0.0240 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 24353 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 3.250 _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.2542 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -36.00 39.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 18.2642 -57.0000 -180.0000 75 #__ type_ start__ end____ width___ exp.time_ 2 omega -54.00 34.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 18.2642 -37.0000 -60.0000 88 #__ type_ start__ end____ width___ exp.time_ 3 omega -47.00 40.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 18.2642 -57.0000 60.0000 87 #__ type_ start__ end____ width___ exp.time_ 4 omega -3.00 39.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - 18.2642 57.0000 -30.0000 42 #__ type_ start__ end____ width___ exp.time_ 5 omega -17.00 9.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - -18.8892 -99.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 6 omega -21.00 11.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - -18.8892 -99.0000 0.0000 32 #__ type_ start__ end____ width___ exp.time_ 7 omega -12.00 20.00 1.0000 7.0000 omega____ theta____ kappa____ phi______ frames - -18.8892 -99.0000 90.0000 32 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0832092000 _diffrn_orient_matrix_UB_12 0.0298479000 _diffrn_orient_matrix_UB_13 -0.0171710000 _diffrn_orient_matrix_UB_21 -0.0362596000 _diffrn_orient_matrix_UB_22 0.0471998000 _diffrn_orient_matrix_UB_23 -0.0787182000 _diffrn_orient_matrix_UB_31 -0.0467033000 _diffrn_orient_matrix_UB_32 0.0684221000 _diffrn_orient_matrix_UB_33 0.0147824000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4083 _reflns_number_total 4503 _reflns_odcompleteness_completeness 99.69 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _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 ? _refine_diff_density_max 0.843 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 375 _refine_ls_number_reflns 4503 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0360 _refine_ls_restrained_S_all 1.052 _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^)+(0.0344P)^2^+2.5040P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0876 _refine_ls_wR_factor_ref 0.0898 _refine_special_details ? _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 O(H,H) groups 2. Others Fixed Sof: O0AA(0.25) 3.a Free rotating group: O12(H12A,H12B) 3.b Rotating group: O10(H10A,H10B) 3.c Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B) 3.d Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C0AA(H0AA) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 0.500000 0.500000 0.500000 0.02039(13) Uani 1 2 d S T P . . Cu2 Cu 0.14181(6) 0.58898(2) 0.13039(2) 0.01872(11) Uani 1 1 d . . . . . O1 O 0.6322(4) 0.42198(14) 0.41351(12) 0.0261(5) Uani 1 1 d . . . . . O2 O 0.3240(4) 0.45038(15) 0.32623(13) 0.0292(5) Uani 1 1 d . . . . . O3 O 0.6000(4) 0.57155(13) 0.22418(13) 0.0240(4) Uani 1 1 d . . . . . O4 O 0.3097(3) 0.48491(13) 0.13101(12) 0.0223(4) Uani 1 1 d . . . . . O5 O 0.8064(3) 0.50867(13) 0.05738(12) 0.0207(4) Uani 1 1 d . . . . . O6 O 0.7507(4) 0.37340(13) -0.02720(12) 0.0227(4) Uani 1 1 d . . . . . O9 O -0.2480(4) 0.16343(16) 0.61230(17) 0.0420(6) Uani 1 1 d . . . . . O10 O 0.0719(4) 0.57890(14) 0.25058(13) 0.0250(5) Uani 1 1 d . . . . . H10A H 0.113718 0.531073 0.266122 0.038 Uiso 1 1 d GR . . . . H10B H -0.076576 0.572566 0.251774 0.038 Uiso 1 1 d GR . . . . O11 O -0.3344(8) 0.9876(2) 0.2180(2) 0.0893(13) Uani 1 1 d . . . . . N1 N 0.3269(4) 0.39302(16) 0.53246(16) 0.0252(6) Uani 1 1 d . . . . . N2 N 0.0219(5) 0.07832(18) 0.5625(2) 0.0370(7) Uani 1 1 d . . . . . N4 N -0.0077(4) 0.70323(17) 0.14094(16) 0.0247(5) Uani 1 1 d . . . . . N5 N -0.3719(7) 0.9809(2) 0.0744(2) 0.0584(10) Uani 1 1 d . . . . . C1 C 0.5143(5) 0.41993(18) 0.33896(18) 0.0206(6) Uani 1 1 d . . . . . C2 C 0.6324(5) 0.37885(19) 0.26491(18) 0.0201(6) Uani 1 1 d . . . . . C3 C 0.7625(6) 0.3087(2) 0.27481(19) 0.0259(7) Uani 1 1 d . . . . . H3 H 0.771523 0.284305 0.325937 0.031 Uiso 1 1 calc R . . . . C5 C 0.8719(6) 0.3086(2) 0.13171(19) 0.0268(7) Uani 1 1 d . . . . . H5 H 0.949721 0.283212 0.087071 0.032 Uiso 1 1 calc R . . . . C6 C 0.7477(5) 0.38037(18) 0.12247(18) 0.0193(6) Uani 1 1 d . . . . . C7 C 0.6273(5) 0.41624(18) 0.18877(17) 0.0178(6) Uani 1 1 d . . . . . C8 C 0.5051(5) 0.49843(19) 0.18113(17) 0.0186(6) Uani 1 1 d . . . . . C9 C 0.7684(5) 0.42619(19) 0.04467(17) 0.0187(6) Uani 1 1 d . . . . . C10 C 0.1047(7) 0.7796(2) 0.1881(2) 0.0405(9) Uani 1 1 d . . . . . H10 H 0.252973 0.778487 0.221886 0.049 Uiso 1 1 calc R . . . . C11 C 0.0143(7) 0.8600(2) 0.1897(2) 0.0461(10) Uani 1 1 d . . . . . H11 H 0.099865 0.912281 0.223801 0.055 Uiso 1 1 calc R . . . . C12 C -0.2002(7) 0.8629(2) 0.1413(2) 0.0372(8) Uani 1 1 d . . . . . C13 C -0.3178(7) 0.7839(2) 0.0943(3) 0.0464(10) Uani 1 1 d . . . . . H13 H -0.468546 0.783090 0.061438 0.056 Uiso 1 1 calc R . . . . C15 C -0.2167(6) 0.7057(2) 0.0950(3) 0.0394(9) Uani 1 1 d . . . . . H15 H -0.299575 0.652558 0.061569 0.047 Uiso 1 1 calc R . . . . C16 C -0.3084(8) 0.9491(3) 0.1473(3) 0.0510(10) Uani 1 1 d . . . . . C17 C -0.3100(9) 0.9504(3) -0.0115(3) 0.0657(13) Uani 1 1 d . . . . . H17A H -0.188151 0.994761 -0.024253 0.079 Uiso 1 1 calc R . . . . H17B H -0.241164 0.894179 -0.011072 0.079 Uiso 1 1 calc R . . . . C18 C -0.5118(10) 0.9370(3) -0.0775(3) 0.0763(17) Uani 1 1 d . . . . . H18A H -0.625725 0.887314 -0.069363 0.092 Uiso 1 1 calc R . . . . H18B H -0.460769 0.921822 -0.133971 0.092 Uiso 1 1 calc R . . . . C19 C 0.1034(6) 0.3668(2) 0.4948(2) 0.0356(8) Uani 1 1 d . . . . . H19 H 0.031198 0.401254 0.456853 0.043 Uiso 1 1 calc R . . . . C20 C -0.0269(6) 0.2909(2) 0.5093(2) 0.0368(8) Uani 1 1 d . . . . . H20 H -0.185670 0.274230 0.481700 0.044 Uiso 1 1 calc R . . . . C21 C 0.0766(6) 0.2391(2) 0.5646(2) 0.0262(7) Uani 1 1 d . . . . . C22 C 0.3047(6) 0.2677(2) 0.6054(2) 0.0321(7) Uani 1 1 d . . . . . H22 H 0.379634 0.235090 0.644567 0.039 Uiso 1 1 calc R . . . . C23 C 0.4236(6) 0.3449(2) 0.5887(2) 0.0298(7) Uani 1 1 d . . . . . H23 H 0.579523 0.364686 0.617914 0.036 Uiso 1 1 calc R . . . . C24 C -0.0648(6) 0.1564(2) 0.5812(2) 0.0300(7) Uani 1 1 d . . . . . C25 C 0.2108(6) 0.0623(2) 0.5098(3) 0.0408(9) Uani 1 1 d . . . . . H25A H 0.332215 0.032849 0.540702 0.049 Uiso 1 1 calc R . . . . H25B H 0.288339 0.119513 0.500031 0.049 Uiso 1 1 calc R . . . . C26 C 0.1102(7) 0.0042(2) 0.4236(2) 0.0401(8) Uani 1 1 d . . . . . H26A H 0.003398 0.036454 0.389497 0.048 Uiso 1 1 calc R . . . . H26B H 0.241122 -0.009833 0.391472 0.048 Uiso 1 1 calc R . . . . O12 O 0.5501(8) 0.1220(3) 0.3533(3) 0.0969(12) Uani 1 1 d . . . . . H12A H 0.589226 0.095296 0.306754 0.145 Uiso 1 1 d G . . . . H12B H 0.426196 0.146485 0.341117 0.145 Uiso 1 1 d G . . . . C0AA C 0.8795(6) 0.2748(2) 0.2083(2) 0.0290(7) Uani 1 1 d . . . . . H0AA H 0.967529 0.226937 0.215219 0.035 Uiso 1 1 calc R . . . . O0AA O 1.130(2) 0.2199(9) 0.3196(8) 0.066(3) Uiso 0.25 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 0.0234(3) 0.0221(3) 0.0164(2) 0.00230(19) 0.00551(19) 0.0047(2) Cu2 0.01916(19) 0.0225(2) 0.01610(18) 0.00343(13) 0.00347(13) 0.00857(14) O1 0.0315(12) 0.0314(12) 0.0176(10) 0.0033(8) 0.0058(9) 0.0127(9) O2 0.0269(12) 0.0382(13) 0.0278(11) 0.0103(9) 0.0101(9) 0.0146(10) O3 0.0228(10) 0.0222(11) 0.0274(11) 0.0006(9) 0.0064(9) 0.0068(9) O4 0.0216(10) 0.0268(11) 0.0202(10) 0.0049(8) 0.0019(8) 0.0115(8) O5 0.0215(10) 0.0212(11) 0.0200(10) 0.0032(8) 0.0037(8) 0.0046(8) O6 0.0292(11) 0.0228(10) 0.0165(10) 0.0013(8) 0.0060(8) 0.0052(9) O9 0.0356(14) 0.0380(14) 0.0544(16) 0.0078(12) 0.0156(12) 0.0022(11) O10 0.0216(11) 0.0319(12) 0.0241(11) 0.0068(9) 0.0059(8) 0.0087(9) O11 0.149(4) 0.080(2) 0.0463(18) -0.0042(16) 0.002(2) 0.084(2) N1 0.0272(14) 0.0242(13) 0.0236(13) 0.0018(10) 0.0053(11) 0.0020(11) N2 0.0344(16) 0.0264(15) 0.0500(18) 0.0028(13) 0.0153(13) -0.0038(12) N4 0.0262(13) 0.0281(14) 0.0231(13) 0.0066(11) 0.0071(11) 0.0117(11) N5 0.084(3) 0.053(2) 0.0444(19) 0.0014(16) 0.0025(18) 0.053(2) C1 0.0255(16) 0.0182(14) 0.0205(15) 0.0058(11) 0.0088(12) 0.0039(12) C2 0.0226(15) 0.0207(14) 0.0179(14) 0.0028(11) 0.0042(11) 0.0062(12) C3 0.0346(17) 0.0272(16) 0.0192(15) 0.0080(12) 0.0058(13) 0.0112(13) C5 0.0314(17) 0.0295(16) 0.0216(15) 0.0014(12) 0.0088(13) 0.0112(13) C6 0.0206(14) 0.0196(14) 0.0177(14) 0.0026(11) 0.0020(11) 0.0051(11) C7 0.0162(13) 0.0212(14) 0.0153(13) 0.0016(11) 0.0013(11) 0.0030(11) C8 0.0186(14) 0.0271(16) 0.0146(13) 0.0069(12) 0.0100(11) 0.0093(12) C9 0.0132(13) 0.0263(16) 0.0184(14) 0.0046(12) 0.0026(11) 0.0092(11) C10 0.043(2) 0.040(2) 0.0323(19) -0.0052(15) -0.0120(16) 0.0187(17) C11 0.057(2) 0.0333(19) 0.041(2) -0.0080(16) -0.0130(18) 0.0191(17) C12 0.044(2) 0.0331(19) 0.0366(19) 0.0032(15) 0.0044(16) 0.0208(16) C13 0.0304(19) 0.038(2) 0.067(3) 0.0060(18) -0.0093(18) 0.0161(16) C15 0.0296(18) 0.0273(18) 0.058(2) 0.0036(16) -0.0039(16) 0.0080(14) C16 0.064(3) 0.042(2) 0.047(2) -0.0014(18) -0.0004(19) 0.032(2) C17 0.083(3) 0.065(3) 0.061(3) 0.013(2) 0.016(2) 0.053(3) C18 0.113(4) 0.065(3) 0.055(3) -0.003(2) -0.005(3) 0.070(3) C19 0.0300(18) 0.042(2) 0.0362(19) 0.0170(15) -0.0002(15) 0.0031(15) C20 0.0252(17) 0.048(2) 0.0349(19) 0.0127(16) -0.0038(14) -0.0030(15) C21 0.0279(16) 0.0238(15) 0.0258(16) 0.0003(12) 0.0047(13) 0.0024(13) C22 0.0330(18) 0.0258(17) 0.0356(18) 0.0097(14) -0.0041(14) 0.0005(14) C23 0.0271(16) 0.0280(17) 0.0302(17) 0.0014(13) -0.0038(13) -0.0004(13) C24 0.0267(17) 0.0314(18) 0.0289(17) 0.0029(13) -0.0002(14) -0.0012(14) C25 0.0328(19) 0.0300(18) 0.059(2) 0.0024(16) 0.0163(17) -0.0029(15) C26 0.041(2) 0.0271(18) 0.055(2) 0.0107(16) 0.0182(17) -0.0013(15) O12 0.087(3) 0.096(3) 0.111(3) 0.018(3) 0.027(2) 0.015(2) C0AA 0.0348(18) 0.0281(16) 0.0277(17) 0.0060(13) 0.0085(14) 0.0146(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.9367(19) 2_666 ? Cu1 O1 1.9367(19) . ? Cu1 N1 1.968(3) 2_666 ? Cu1 N1 1.968(3) . ? Cu2 O4 1.9179(19) . ? Cu2 O5 2.2058(19) 1_455 ? Cu2 O6 1.9440(19) 2_665 ? Cu2 O10 2.002(2) . ? Cu2 N4 1.993(2) . ? O1 C1 1.260(3) . ? O2 C1 1.213(3) . ? O3 C8 1.231(3) . ? O4 C8 1.242(3) . ? O5 C9 1.223(3) . ? O6 C9 1.264(3) . ? O9 C24 1.205(4) . ? O10 H10A 0.8434 . ? O10 H10B 0.8334 . ? O11 C16 1.207(5) . ? N1 C19 1.308(4) . ? N1 C23 1.324(4) . ? N2 C24 1.331(4) . ? N2 C25 1.448(4) . ? N2 C26 1.444(4) 2_556 ? N4 C10 1.319(4) . ? N4 C15 1.302(4) . ? N5 C16 1.326(5) . ? N5 C17 1.456(5) . ? N5 C18 1.459(5) 2_475 ? C1 C2 1.500(4) . ? C2 C3 1.366(4) . ? C2 C7 1.395(4) . ? C3 H3 0.9300 . ? C3 C0AA 1.370(4) . ? C5 H5 0.9300 . ? C5 C6 1.365(4) . ? C5 C0AA 1.373(4) . ? C6 C7 1.388(4) . ? C6 C9 1.504(4) . ? C7 C8 1.494(4) . ? C10 H10 0.9300 . ? C10 C11 1.364(5) . ? C11 H11 0.9300 . ? C11 C12 1.346(5) . ? C12 C13 1.357(5) . ? C12 C16 1.491(5) . ? C13 H13 0.9300 . ? C13 C15 1.366(5) . ? C15 H15 0.9300 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C18 1.406(6) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19 0.9300 . ? C19 C20 1.361(5) . ? C20 H20 0.9300 . ? C20 C21 1.368(4) . ? C21 C22 1.351(4) . ? C21 C24 1.486(4) . ? C22 H22 0.9300 . ? C22 C23 1.362(4) . ? C23 H23 0.9300 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 C26 1.499(5) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? O12 H12A 0.8464 . ? O12 H12B 0.8360 . ? C0AA H0AA 0.9300 . ? 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 O1 180.0 2_666 . ? O1 Cu1 N1 89.58(10) . . ? O1 Cu1 N1 90.42(10) . 2_666 ? O1 Cu1 N1 90.42(10) 2_666 . ? O1 Cu1 N1 89.58(10) 2_666 2_666 ? N1 Cu1 N1 180.0 . 2_666 ? O4 Cu2 O5 92.72(8) . 1_455 ? O4 Cu2 O6 97.43(8) . 2_665 ? O4 Cu2 O10 89.22(8) . . ? O4 Cu2 N4 173.91(9) . . ? O6 Cu2 O5 93.99(8) 2_665 1_455 ? O6 Cu2 O10 166.39(8) 2_665 . ? O6 Cu2 N4 84.62(9) 2_665 . ? O10 Cu2 O5 97.55(8) . 1_455 ? N4 Cu2 O5 92.86(9) . 1_455 ? N4 Cu2 O10 87.62(9) . . ? C1 O1 Cu1 109.92(18) . . ? C8 O4 Cu2 114.11(18) . . ? C9 O5 Cu2 124.63(17) . 1_655 ? C9 O6 Cu2 123.02(19) . 2_665 ? Cu2 O10 H10A 111.5 . . ? Cu2 O10 H10B 111.0 . . ? H10A O10 H10B 102.4 . . ? C19 N1 Cu1 117.8(2) . . ? C19 N1 C23 118.0(3) . . ? C23 N1 Cu1 124.2(2) . . ? C24 N2 C25 125.8(3) . . ? C24 N2 C26 119.9(3) . 2_556 ? C26 N2 C25 112.7(3) 2_556 . ? C10 N4 Cu2 122.6(2) . . ? C15 N4 Cu2 119.6(2) . . ? C15 N4 C10 117.6(3) . . ? C16 N5 C17 127.2(3) . . ? C16 N5 C18 120.1(3) . 2_475 ? C17 N5 C18 112.2(3) . 2_475 ? O1 C1 C2 114.5(2) . . ? O2 C1 O1 124.0(3) . . ? O2 C1 C2 121.5(3) . . ? C3 C2 C1 119.6(3) . . ? C3 C2 C7 119.6(3) . . ? C7 C2 C1 120.6(2) . . ? C2 C3 H3 120.5 . . ? C2 C3 C0AA 119.0(3) . . ? C0AA C3 H3 120.5 . . ? C6 C5 H5 120.7 . . ? C6 C5 C0AA 118.6(3) . . ? C0AA C5 H5 120.7 . . ? C5 C6 C7 120.1(3) . . ? C5 C6 C9 118.8(3) . . ? C7 C6 C9 120.7(2) . . ? C2 C7 C8 119.8(2) . . ? C6 C7 C2 120.1(3) . . ? C6 C7 C8 120.0(2) . . ? O3 C8 O4 125.9(3) . . ? O3 C8 C7 119.2(2) . . ? O4 C8 C7 114.9(2) . . ? O5 C9 O6 127.3(3) . . ? O5 C9 C6 117.7(2) . . ? O6 C9 C6 114.9(2) . . ? N4 C10 H10 118.4 . . ? N4 C10 C11 123.3(3) . . ? C11 C10 H10 118.4 . . ? C10 C11 H11 120.4 . . ? C12 C11 C10 119.2(3) . . ? C12 C11 H11 120.4 . . ? C11 C12 C13 117.4(3) . . ? C11 C12 C16 119.6(3) . . ? C13 C12 C16 122.8(3) . . ? C12 C13 H13 119.7 . . ? C12 C13 C15 120.6(3) . . ? C15 C13 H13 119.7 . . ? N4 C15 C13 122.0(3) . . ? N4 C15 H15 119.0 . . ? C13 C15 H15 119.0 . . ? O11 C16 N5 122.4(3) . . ? O11 C16 C12 118.9(4) . . ? N5 C16 C12 118.6(3) . . ? N5 C17 H17A 109.1 . . ? N5 C17 H17B 109.1 . . ? H17A C17 H17B 107.9 . . ? C18 C17 N5 112.3(4) . . ? C18 C17 H17A 109.1 . . ? C18 C17 H17B 109.1 . . ? N5 C18 H18A 109.7 2_475 . ? N5 C18 H18B 109.7 2_475 . ? C17 C18 N5 109.7(4) . 2_475 ? C17 C18 H18A 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? N1 C19 H19 118.9 . . ? N1 C19 C20 122.2(3) . . ? C20 C19 H19 118.9 . . ? C19 C20 H20 120.1 . . ? C19 C20 C21 119.7(3) . . ? C21 C20 H20 120.1 . . ? C20 C21 C24 120.1(3) . . ? C22 C21 C20 117.9(3) . . ? C22 C21 C24 121.9(3) . . ? C21 C22 H22 120.4 . . ? C21 C22 C23 119.2(3) . . ? C23 C22 H22 120.4 . . ? N1 C23 C22 122.8(3) . . ? N1 C23 H23 118.6 . . ? C22 C23 H23 118.6 . . ? O9 C24 N2 123.4(3) . . ? O9 C24 C21 118.9(3) . . ? N2 C24 C21 117.7(3) . . ? N2 C25 H25A 109.4 . . ? N2 C25 H25B 109.4 . . ? N2 C25 C26 111.1(3) . . ? H25A C25 H25B 108.0 . . ? C26 C25 H25A 109.4 . . ? C26 C25 H25B 109.4 . . ? N2 C26 C25 109.8(3) 2_556 . ? N2 C26 H26A 109.7 2_556 . ? N2 C26 H26B 109.7 2_556 . ? C25 C26 H26A 109.7 . . ? C25 C26 H26B 109.7 . . ? H26A C26 H26B 108.2 . . ? H12A O12 H12B 109.3 . . ? C3 C0AA C5 122.6(3) . . ? C3 C0AA H0AA 118.7 . . ? C5 C0AA H0AA 118.7 . . ? _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.265 _oxdiff_exptl_absorpt_empirical_full_min 0.801