#------------------------------------------------------------------------------ #$Date: 2019-11-08 02:12:55 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224691 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058160.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_7058160 loop_ _publ_author_name 'Chen, Jing-Lin' 'Zeng, Xue-Hua' 'Ganesan, Paramaguru' 'He, Li-Hua' 'Liao, Jin-Sheng' 'Liu, Sui-Jun' 'Wen, He-Rui' 'Zhao, Feng' 'Chi, Yun' _publ_section_title ; Heterobimetallic copper(i) complexes bearing both 1,1′-bis(diphenylphosphino)ferrocene and functionalized 3-(2′-pyridyl)-1,2,4-triazole ; _journal_issue 10 _journal_name_full 'New Journal of Chemistry' _journal_page_first 4261 _journal_paper_doi 10.1039/C8NJ05924A _journal_volume 43 _journal_year 2019 _chemical_formula_moiety 'C45 H42 Cu Fe N4 P2, Cl O4, C H2 Cl2' _chemical_formula_sum 'C46 H44 Cl3 Cu Fe N4 O4 P2' _chemical_formula_weight 1004.53 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-01-14 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-01-26 deposited with the CCDC. 2019-02-07 downloaded from the CCDC. ; _cell_angle_alpha 79.572(2) _cell_angle_beta 68.8210(10) _cell_angle_gamma 78.8600(10) _cell_formula_units_Z 2 _cell_length_a 12.2325(7) _cell_length_b 12.7959(7) _cell_length_c 16.1249(9) _cell_measurement_reflns_used 9176 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.416 _cell_measurement_theta_min 3.006 _cell_volume 2292.0(2) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS-1997 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'D8 QUEST' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 39735 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.490 _diffrn_reflns_theta_min 3.270 _exptl_absorpt_coefficient_mu 1.072 _exptl_absorpt_correction_T_max 0.8062 _exptl_absorpt_correction_T_min 0.7829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.711 _refine_diff_density_min -0.624 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 550 _refine_ls_number_reflns 10408 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0814 _refine_ls_R_factor_gt 0.0530 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+3.7198P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1154 _refine_ls_wR_factor_ref 0.1331 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7610 _reflns_number_total 10408 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8nj05924a2.cif _cod_data_source_block 7 _cod_depositor_comments 'Adding full bibliography for 7058154--7058160.cif.' _cod_database_code 7058160 _shelx_shelxl_version_number 2014/7 _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 0.806 _shelx_estimated_absorpt_t_min 0.783 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45) 2.b Secondary CH2 refined with riding coordinates: C46(H46A,H46B) 2.c Me refined with riding coordinates: C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C) 2.d Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), N3(H3), C3(H3A), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35) ; _shelx_res_file ; 7.res created by SHELXL-2014/7 TITL 7 in P-1 CELL 0.71073 12.2325 12.7959 16.1249 79.572 68.821 78.86 ZERR 2 0.0007 0.0007 0.0009 0.002 0.001 0.001 LATT 1 SFAC C H Cl Cu Fe N O P UNIT 92 88 6 2 2 8 8 4 L.S. 5 PLAN -20 SIZE 0.24 0.22 0.21 BIND Cu1 Fe1 BOND $H CONF fmap 2 acta OMIT -1 -1 1 OMIT 0 1 2 REM REM REM WGHT 0.045800 3.719800 FVAR 0.10260 CU1 4 0.310085 0.401016 0.310177 11.00000 0.04140 0.04141 = 0.03258 -0.00669 -0.01443 -0.00445 N1 6 0.240749 0.542950 0.246600 11.00000 0.04188 0.04091 = 0.03851 -0.00875 -0.01213 -0.00592 C1 1 0.254891 0.644940 0.245146 11.00000 0.04829 0.04346 = 0.05810 -0.01343 -0.01699 -0.00753 AFIX 43 H1 2 0.294303 0.658540 0.280909 11.00000 -1.20000 AFIX 0 FE1 5 0.552910 0.235593 0.422680 11.00000 0.04446 0.03689 = 0.03756 -0.00507 -0.01885 0.00144 P2 8 0.502984 0.347422 0.232806 11.00000 0.03968 0.04050 = 0.03021 -0.00654 -0.01167 -0.00193 CL1 3 0.371846 0.950298 0.249525 11.00000 0.09867 0.04235 = 0.06281 -0.00842 -0.03754 -0.00445 O1 7 0.305962 0.872116 0.308057 11.00000 0.15207 0.10478 = 0.12876 0.03268 -0.08427 -0.06833 N2 6 0.220419 0.338746 0.243507 11.00000 0.04397 0.03769 = 0.03779 -0.00671 -0.01651 -0.01037 C2 1 0.214482 0.729607 0.193970 11.00000 0.06717 0.03709 = 0.07330 -0.00774 -0.02047 -0.00779 AFIX 43 H2 2 0.228302 0.798588 0.193908 11.00000 -1.20000 AFIX 0 P1 8 0.266866 0.364640 0.458624 11.00000 0.03859 0.03880 = 0.03030 -0.00701 -0.01160 -0.00608 O2 7 0.364310 0.953107 0.163687 11.00000 0.25176 0.09006 = 0.07990 -0.02778 -0.08220 0.00929 CL2 3 0.825846 -0.165718 0.214390 11.00000 0.20425 0.19427 = 0.20571 0.03292 -0.12218 -0.03746 N3 6 0.200962 0.248274 0.222396 11.00000 0.05202 0.03873 = 0.04109 -0.00280 -0.02089 -0.01115 AFIX 43 H3 2 0.222680 0.184156 0.243506 11.00000 -1.20000 AFIX 0 C3 1 0.153470 0.711790 0.142824 11.00000 0.10187 0.04452 = 0.08547 0.00697 -0.04830 -0.00492 AFIX 43 H3A 2 0.124589 0.768496 0.107919 11.00000 -1.20000 AFIX 0 O3 7 0.487167 0.926637 0.249809 11.00000 0.08387 0.09902 = 0.17530 0.00618 -0.03376 -0.00509 CL3 3 0.854366 0.020749 0.089274 11.00000 0.17556 0.17906 = 0.17923 -0.00411 -0.07316 -0.10642 N4 6 0.122170 0.378711 0.145895 11.00000 0.04728 0.04743 = 0.04209 -0.00404 -0.02039 -0.01245 C4 1 0.135458 0.608806 0.143769 11.00000 0.08298 0.05378 = 0.07266 0.00283 -0.04925 -0.00870 AFIX 43 H4 2 0.093714 0.594681 0.109886 11.00000 -1.20000 AFIX 0 O4 7 0.324866 1.052920 0.277738 11.00000 0.13627 0.06743 = 0.10237 -0.03881 -0.06403 0.02025 C5 1 0.180529 0.526549 0.196018 11.00000 0.04213 0.04370 = 0.03747 -0.00536 -0.01305 -0.00652 C6 1 0.172215 0.414418 0.195675 11.00000 0.03823 0.04312 = 0.03548 -0.00508 -0.01334 -0.00996 C7 1 0.142724 0.273180 0.163601 11.00000 0.04200 0.04926 = 0.03464 -0.00674 -0.01175 -0.01323 C8 1 0.109312 0.191731 0.123895 11.00000 0.06030 0.05576 = 0.04928 -0.00797 -0.02343 -0.02230 C9 1 0.062412 0.100404 0.196322 11.00000 0.09469 0.06571 = 0.07866 -0.00091 -0.03557 -0.04159 AFIX 33 H9A 2 0.041305 0.048797 0.170382 11.00000 -1.50000 H9B 2 0.122610 0.066342 0.221322 11.00000 -1.50000 H9C 2 -0.006116 0.128754 0.242719 11.00000 -1.50000 AFIX 0 C10 1 0.221028 0.147664 0.051052 11.00000 0.08842 0.07610 = 0.06267 -0.02568 -0.02427 -0.01321 AFIX 33 H10A 2 0.202365 0.095247 0.024376 11.00000 -1.50000 H10B 2 0.250312 0.205316 0.005917 11.00000 -1.50000 H10C 2 0.280407 0.114817 0.077221 11.00000 -1.50000 AFIX 0 C11 1 0.015999 0.247037 0.082216 11.00000 0.08354 0.07834 = 0.09109 -0.01211 -0.05407 -0.02378 AFIX 33 H11A 2 -0.005916 0.195580 0.056654 11.00000 -1.50000 H11B 2 -0.052528 0.277307 0.127566 11.00000 -1.50000 H11C 2 0.047698 0.303040 0.036190 11.00000 -1.50000 AFIX 0 C12 1 0.600633 0.450048 0.195185 11.00000 0.04844 0.04286 = 0.03686 0.00182 -0.01719 -0.00735 C13 1 0.708608 0.438986 0.126798 11.00000 0.05338 0.06318 = 0.04658 -0.00293 -0.01083 -0.01220 AFIX 43 H13 2 0.733049 0.377768 0.097668 11.00000 -1.20000 AFIX 0 C14 1 0.780053 0.518292 0.101687 11.00000 0.06540 0.09120 = 0.05883 0.00717 -0.00836 -0.03017 AFIX 43 H14 2 0.852723 0.510301 0.055818 11.00000 -1.20000 AFIX 0 C15 1 0.744466 0.609055 0.144063 11.00000 0.08688 0.07293 = 0.07060 0.01762 -0.03083 -0.04081 AFIX 43 H15 2 0.793200 0.662291 0.126610 11.00000 -1.20000 AFIX 0 C16 1 0.638187 0.621911 0.211600 11.00000 0.09238 0.05071 = 0.06585 0.00044 -0.03857 -0.02052 AFIX 43 H16 2 0.614666 0.683412 0.240331 11.00000 -1.20000 AFIX 0 C17 1 0.565759 0.542835 0.236984 11.00000 0.05968 0.04637 = 0.04904 -0.00377 -0.02193 -0.00803 AFIX 43 H17 2 0.492898 0.551812 0.282528 11.00000 -1.20000 AFIX 0 C18 1 0.518383 0.299004 0.128912 11.00000 0.03998 0.05271 = 0.03287 -0.01132 -0.00947 -0.00339 C19 1 0.475344 0.368892 0.068431 11.00000 0.06788 0.05537 = 0.04066 -0.00814 -0.02163 -0.00329 AFIX 43 H19 2 0.446151 0.439581 0.079468 11.00000 -1.20000 AFIX 0 C20 1 0.474885 0.335745 -0.007993 11.00000 0.07679 0.08056 = 0.04025 -0.00647 -0.02779 -0.00933 AFIX 43 H20 2 0.445636 0.384067 -0.048070 11.00000 -1.20000 AFIX 0 C21 1 0.516829 0.233093 -0.025095 11.00000 0.07610 0.08668 = 0.04168 -0.02150 -0.01659 -0.01423 AFIX 43 H21 2 0.517692 0.211223 -0.077305 11.00000 -1.20000 AFIX 0 C22 1 0.557582 0.162267 0.034178 11.00000 0.12968 0.06616 = 0.07101 -0.03845 -0.03949 0.01141 AFIX 43 H22 2 0.585454 0.091528 0.022798 11.00000 -1.20000 AFIX 0 C23 1 0.557983 0.194735 0.111986 11.00000 0.10907 0.05901 = 0.05520 -0.02411 -0.03908 0.01650 AFIX 43 H23 2 0.585244 0.145423 0.152589 11.00000 -1.20000 AFIX 0 C24 1 0.182412 0.252381 0.508034 11.00000 0.04166 0.04386 = 0.03940 -0.00444 -0.01563 -0.01019 C25 1 0.206437 0.168971 0.457138 11.00000 0.05156 0.05385 = 0.04962 -0.01235 -0.01088 -0.01501 AFIX 43 H25 2 0.264133 0.172156 0.400540 11.00000 -1.20000 AFIX 0 C26 1 0.146047 0.081094 0.489112 11.00000 0.06674 0.05233 = 0.07173 -0.01640 -0.02076 -0.01848 AFIX 43 H26 2 0.164478 0.025111 0.454602 11.00000 -1.20000 AFIX 0 C27 1 0.059606 0.076430 0.571086 11.00000 0.07116 0.06141 = 0.07696 0.00524 -0.02338 -0.03254 AFIX 43 H27 2 0.018346 0.017726 0.592500 11.00000 -1.20000 AFIX 0 C28 1 0.034006 0.158394 0.621502 11.00000 0.07368 0.08082 = 0.05234 -0.00497 0.00602 -0.03538 AFIX 43 H28 2 -0.025602 0.155398 0.677199 11.00000 -1.20000 AFIX 0 C29 1 0.095128 0.246101 0.591327 11.00000 0.06337 0.06139 = 0.04637 -0.00957 -0.00611 -0.02131 AFIX 43 H29 2 0.077420 0.300695 0.627106 11.00000 -1.20000 AFIX 0 C30 1 0.191981 0.470029 0.530733 11.00000 0.03587 0.04407 = 0.03467 -0.00808 -0.01070 -0.00688 C31 1 0.199996 0.463872 0.615411 11.00000 0.06043 0.04831 = 0.03891 -0.00788 -0.01898 -0.00281 AFIX 43 H31 2 0.242159 0.403687 0.637421 11.00000 -1.20000 AFIX 0 C32 1 0.145632 0.546706 0.666778 11.00000 0.06534 0.06937 = 0.03781 -0.02028 -0.01086 -0.01055 AFIX 43 H32 2 0.149439 0.541217 0.724004 11.00000 -1.20000 AFIX 0 C33 1 0.086447 0.636429 0.634387 11.00000 0.04674 0.06614 = 0.06181 -0.03316 -0.00921 0.00176 AFIX 43 H33 2 0.051186 0.692549 0.669013 11.00000 -1.20000 AFIX 0 C34 1 0.078762 0.644149 0.550574 11.00000 0.05146 0.05614 = 0.07954 -0.02380 -0.02746 0.01580 AFIX 43 H34 2 0.038468 0.705586 0.528382 11.00000 -1.20000 AFIX 0 C35 1 0.130847 0.560708 0.499184 11.00000 0.04500 0.05751 = 0.04714 -0.01479 -0.02151 0.00361 AFIX 43 H35 2 0.124504 0.565918 0.442773 11.00000 -1.20000 AFIX 0 C36 1 0.580509 0.242086 0.289361 11.00000 0.04215 0.04423 = 0.03326 -0.01492 -0.01495 0.00716 C37 1 0.535365 0.144613 0.338010 11.00000 0.06626 0.03721 = 0.04622 -0.01317 -0.01973 -0.00537 AFIX 13 H37 2 0.461522 0.122199 0.341354 11.00000 -1.20000 AFIX 0 C38 1 0.615026 0.087620 0.380870 11.00000 0.07948 0.03599 = 0.05497 -0.00893 -0.02260 0.00955 AFIX 13 H38 2 0.605846 0.018864 0.419243 11.00000 -1.20000 AFIX 0 C39 1 0.709738 0.146667 0.359632 11.00000 0.05428 0.06517 = 0.05300 -0.01262 -0.02191 0.02432 AFIX 13 H39 2 0.777575 0.126109 0.380711 11.00000 -1.20000 AFIX 0 C40 1 0.689377 0.240799 0.303514 11.00000 0.04298 0.05598 = 0.04332 -0.00903 -0.01312 0.00247 AFIX 13 H40 2 0.740749 0.297006 0.279219 11.00000 -1.20000 AFIX 0 C41 1 0.397150 0.321447 0.490147 11.00000 0.04246 0.03832 = 0.02804 -0.00729 -0.01167 -0.00003 C42 1 0.493034 0.382815 0.464130 11.00000 0.04454 0.04321 = 0.04545 -0.01444 -0.01743 -0.00538 AFIX 13 H42 2 0.499319 0.451431 0.425352 11.00000 -1.20000 AFIX 0 C43 1 0.575842 0.328625 0.504142 11.00000 0.05792 0.07149 = 0.05851 -0.02436 -0.03238 -0.00137 AFIX 13 H43 2 0.650436 0.352365 0.497424 11.00000 -1.20000 AFIX 0 C44 1 0.534495 0.233201 0.554592 11.00000 0.07146 0.07649 = 0.04329 -0.01445 -0.03728 0.02140 AFIX 13 H44 2 0.575323 0.179200 0.588877 11.00000 -1.20000 AFIX 0 C45 1 0.424527 0.229025 0.546889 11.00000 0.06252 0.04891 = 0.03407 0.00015 -0.01593 -0.00242 AFIX 13 H45 2 0.375800 0.171246 0.574789 11.00000 -1.20000 AFIX 0 C46 1 0.763870 -0.043488 0.176570 11.00000 0.10929 0.15448 = 0.13434 -0.06399 -0.00427 0.02000 AFIX 23 H46A 2 0.697234 -0.053703 0.161250 11.00000 -1.20000 H46B 2 0.733383 0.001055 0.224940 11.00000 -1.20000 AFIX 0 HKLF 4 REM 7 in P-1 REM R1 = 0.0530 for 7610 Fo > 4sig(Fo) and 0.0814 for all 10408 data REM 550 parameters refined using 0 restraints END WGHT 0.0458 3.7180 REM Highest difference peak 0.711, deepest hole -0.624, 1-sigma level 0.075 Q1 1 0.8329 0.0429 0.1437 11.00000 0.05 0.71 Q2 1 0.8251 -0.1191 0.2521 11.00000 0.05 0.67 Q3 1 0.9234 -0.0395 0.0888 11.00000 0.05 0.60 Q4 1 0.8978 -0.1524 0.1574 11.00000 0.05 0.58 Q5 1 0.7975 -0.1787 0.2180 11.00000 0.05 0.57 Q6 1 0.8824 -0.2021 0.1926 11.00000 0.05 0.48 Q7 1 0.3623 0.3568 0.3372 11.00000 0.05 0.46 Q8 1 0.3645 0.4205 0.2574 11.00000 0.05 0.46 Q9 1 0.2595 0.5197 0.1148 11.00000 0.05 0.42 Q10 1 0.2714 0.4847 0.2913 11.00000 0.05 0.41 Q11 1 0.3023 0.9405 0.3095 11.00000 0.05 0.38 Q12 1 0.5444 0.3151 0.3991 11.00000 0.05 0.38 Q13 1 0.2652 0.3697 0.3709 11.00000 0.05 0.38 Q14 1 0.4013 0.3779 0.2782 11.00000 0.05 0.38 Q15 1 0.2183 0.3047 0.4836 11.00000 0.05 0.38 Q16 1 0.5374 0.4126 0.2133 11.00000 0.05 0.38 Q17 1 0.3799 0.8577 0.2543 11.00000 0.05 0.38 Q18 1 0.2591 0.3747 0.2578 11.00000 0.05 0.37 Q19 1 0.5790 0.1842 0.4610 11.00000 0.05 0.36 Q20 1 0.0622 0.5616 0.2033 11.00000 0.05 0.36 ; _shelx_res_checksum 88571 _olex2_submission_special_instructions 'No special instructions were received' 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 Cu1 Cu 0.31009(4) 0.40102(3) 0.31018(3) 0.03782(11) Uani 1 1 d . N1 N 0.2407(2) 0.5430(2) 0.24660(18) 0.0403(6) Uani 1 1 d . C1 C 0.2549(3) 0.6449(3) 0.2451(3) 0.0491(8) Uani 1 1 d . H1 H 0.2943 0.6585 0.2809 0.059 Uiso 1 1 calc R Fe1 Fe 0.55291(4) 0.23559(4) 0.42268(3) 0.03918(13) Uani 1 1 d . P2 P 0.50298(8) 0.34742(7) 0.23281(5) 0.03706(19) Uani 1 1 d . Cl1 Cl 0.37185(12) 0.95030(8) 0.24952(7) 0.0656(3) Uani 1 1 d . O1 O 0.3060(4) 0.8721(3) 0.3081(3) 0.1172(16) Uani 1 1 d . N2 N 0.2204(2) 0.3387(2) 0.24351(18) 0.0381(6) Uani 1 1 d . C2 C 0.2145(4) 0.7296(3) 0.1940(3) 0.0599(10) Uani 1 1 d . H2 H 0.2283 0.7986 0.1939 0.072 Uiso 1 1 calc R P1 P 0.26687(7) 0.36464(7) 0.45862(5) 0.03543(18) Uani 1 1 d . O2 O 0.3643(5) 0.9531(3) 0.1637(3) 0.1356(19) Uani 1 1 d . Cl2 Cl 0.8258(3) -0.1657(3) 0.2144(2) 0.1928(12) Uani 1 1 d . N3 N 0.2010(3) 0.2483(2) 0.22240(18) 0.0421(6) Uani 1 1 d . H3 H 0.2227 0.1842 0.2435 0.050 Uiso 1 1 calc R C3 C 0.1535(5) 0.7118(3) 0.1428(3) 0.0753(13) Uani 1 1 d . H3A H 0.1246 0.7685 0.1079 0.090 Uiso 1 1 calc R O3 O 0.4872(4) 0.9266(4) 0.2498(4) 0.1264(16) Uani 1 1 d . Cl3 Cl 0.8544(2) 0.0207(2) 0.08927(18) 0.1649(10) Uani 1 1 d . N4 N 0.1222(3) 0.3787(2) 0.14590(19) 0.0435(6) Uani 1 1 d . C4 C 0.1355(4) 0.6088(3) 0.1438(3) 0.0649(11) Uani 1 1 d . H4 H 0.0937 0.5947 0.1099 0.078 Uiso 1 1 calc R O4 O 0.3249(4) 1.0529(3) 0.2777(3) 0.0965(12) Uani 1 1 d . C5 C 0.1805(3) 0.5265(3) 0.1960(2) 0.0411(7) Uani 1 1 d . C6 C 0.1722(3) 0.4144(3) 0.1957(2) 0.0380(7) Uani 1 1 d . C7 C 0.1427(3) 0.2732(3) 0.1636(2) 0.0411(7) Uani 1 1 d . C8 C 0.1093(4) 0.1917(3) 0.1239(3) 0.0515(9) Uani 1 1 d . C9 C 0.0624(5) 0.1004(4) 0.1963(3) 0.0746(13) Uani 1 1 d . H9A H 0.0413 0.0488 0.1704 0.112 Uiso 1 1 calc R H9B H 0.1226 0.0663 0.2213 0.112 Uiso 1 1 calc R H9C H -0.0061 0.1288 0.2427 0.112 Uiso 1 1 calc R C10 C 0.2210(4) 0.1477(4) 0.0511(3) 0.0735(13) Uani 1 1 d . H10A H 0.2024 0.0952 0.0244 0.110 Uiso 1 1 calc R H10B H 0.2503 0.2053 0.0059 0.110 Uiso 1 1 calc R H10C H 0.2804 0.1148 0.0772 0.110 Uiso 1 1 calc R C11 C 0.0160(4) 0.2470(4) 0.0822(3) 0.0754(13) Uani 1 1 d . H11A H -0.0059 0.1956 0.0567 0.113 Uiso 1 1 calc R H11B H -0.0525 0.2773 0.1276 0.113 Uiso 1 1 calc R H11C H 0.0477 0.3030 0.0362 0.113 Uiso 1 1 calc R C12 C 0.6006(3) 0.4500(3) 0.1952(2) 0.0427(8) Uani 1 1 d . C13 C 0.7086(3) 0.4390(3) 0.1268(3) 0.0560(9) Uani 1 1 d . H13 H 0.7330 0.3778 0.0977 0.067 Uiso 1 1 calc R C14 C 0.7801(4) 0.5183(4) 0.1017(3) 0.0748(13) Uani 1 1 d . H14 H 0.8527 0.5103 0.0558 0.090 Uiso 1 1 calc R C15 C 0.7445(5) 0.6091(4) 0.1441(3) 0.0749(13) Uani 1 1 d . H15 H 0.7932 0.6623 0.1266 0.090 Uiso 1 1 calc R C16 C 0.6382(5) 0.6219(3) 0.2116(3) 0.0658(11) Uani 1 1 d . H16 H 0.6147 0.6834 0.2403 0.079 Uiso 1 1 calc R C17 C 0.5658(4) 0.5428(3) 0.2370(3) 0.0509(9) Uani 1 1 d . H17 H 0.4929 0.5518 0.2825 0.061 Uiso 1 1 calc R C18 C 0.5184(3) 0.2990(3) 0.1289(2) 0.0423(8) Uani 1 1 d . C19 C 0.4753(4) 0.3689(3) 0.0684(2) 0.0542(9) Uani 1 1 d . H19 H 0.4462 0.4396 0.0795 0.065 Uiso 1 1 calc R C20 C 0.4749(4) 0.3357(4) -0.0080(3) 0.0640(11) Uani 1 1 d . H20 H 0.4456 0.3841 -0.0481 0.077 Uiso 1 1 calc R C21 C 0.5168(4) 0.2331(4) -0.0251(3) 0.0668(12) Uani 1 1 d . H21 H 0.5177 0.2112 -0.0773 0.080 Uiso 1 1 calc R C22 C 0.5576(5) 0.1623(4) 0.0342(3) 0.0869(16) Uani 1 1 d . H22 H 0.5855 0.0915 0.0228 0.104 Uiso 1 1 calc R C23 C 0.5580(5) 0.1947(4) 0.1120(3) 0.0730(13) Uani 1 1 d . H23 H 0.5852 0.1454 0.1526 0.088 Uiso 1 1 calc R C24 C 0.1824(3) 0.2524(3) 0.5080(2) 0.0406(7) Uani 1 1 d . C25 C 0.2064(3) 0.1690(3) 0.4571(3) 0.0515(9) Uani 1 1 d . H25 H 0.2641 0.1722 0.4005 0.062 Uiso 1 1 calc R C26 C 0.1460(4) 0.0811(3) 0.4891(3) 0.0617(11) Uani 1 1 d . H26 H 0.1645 0.0251 0.4546 0.074 Uiso 1 1 calc R C27 C 0.0596(4) 0.0764(4) 0.5711(3) 0.0688(12) Uani 1 1 d . H27 H 0.0183 0.0177 0.5925 0.083 Uiso 1 1 calc R C28 C 0.0340(4) 0.1584(4) 0.6215(3) 0.0735(13) Uani 1 1 d . H28 H -0.0256 0.1554 0.6772 0.088 Uiso 1 1 calc R C29 C 0.0951(4) 0.2461(3) 0.5913(3) 0.0583(10) Uani 1 1 d . H29 H 0.0774 0.3007 0.6271 0.070 Uiso 1 1 calc R C30 C 0.1920(3) 0.4700(3) 0.5307(2) 0.0379(7) Uani 1 1 d . C31 C 0.2000(3) 0.4639(3) 0.6154(2) 0.0489(8) Uani 1 1 d . H31 H 0.2422 0.4037 0.6374 0.059 Uiso 1 1 calc R C32 C 0.1456(4) 0.5467(3) 0.6668(2) 0.0574(10) Uani 1 1 d . H32 H 0.1494 0.5412 0.7240 0.069 Uiso 1 1 calc R C33 C 0.0864(3) 0.6364(3) 0.6344(3) 0.0588(10) Uani 1 1 d . H33 H 0.0512 0.6925 0.6690 0.071 Uiso 1 1 calc R C34 C 0.0788(4) 0.6441(3) 0.5506(3) 0.0621(11) Uani 1 1 d . H34 H 0.0385 0.7056 0.5284 0.075 Uiso 1 1 calc R C35 C 0.1308(3) 0.5607(3) 0.4992(2) 0.0486(8) Uani 1 1 d . H35 H 0.1245 0.5659 0.4428 0.058 Uiso 1 1 calc R C36 C 0.5805(3) 0.2421(3) 0.2894(2) 0.0398(7) Uani 1 1 d . C37 C 0.5354(4) 0.1446(3) 0.3380(2) 0.0489(9) Uani 1 1 d . H37 H 0.4615 0.1222 0.3414 0.059 Uiso 1 1 calc R C38 C 0.6150(4) 0.0876(3) 0.3809(3) 0.0589(10) Uani 1 1 d . H38 H 0.6058 0.0189 0.4192 0.071 Uiso 1 1 calc R C39 C 0.7097(4) 0.1467(3) 0.3596(3) 0.0604(11) Uani 1 1 d . H39 H 0.7776 0.1261 0.3807 0.072 Uiso 1 1 calc R C40 C 0.6894(3) 0.2408(3) 0.3035(2) 0.0488(8) Uani 1 1 d . H40 H 0.7407 0.2970 0.2792 0.059 Uiso 1 1 calc R C41 C 0.3972(3) 0.3214(3) 0.4901(2) 0.0367(7) Uani 1 1 d . C42 C 0.4930(3) 0.3828(3) 0.4641(2) 0.0427(8) Uani 1 1 d . H42 H 0.4993 0.4514 0.4254 0.051 Uiso 1 1 calc R C43 C 0.5758(4) 0.3286(3) 0.5041(3) 0.0580(10) Uani 1 1 d . H43 H 0.6504 0.3524 0.4974 0.070 Uiso 1 1 calc R C44 C 0.5345(4) 0.2332(4) 0.5546(3) 0.0623(11) Uani 1 1 d . H44 H 0.5753 0.1792 0.5889 0.075 Uiso 1 1 calc R C45 C 0.4245(4) 0.2290(3) 0.5469(2) 0.0501(9) Uani 1 1 d . H45 H 0.3758 0.1712 0.5748 0.060 Uiso 1 1 calc R C46 C 0.7639(7) -0.0435(7) 0.1766(5) 0.142(3) Uani 1 1 d . H46A H 0.6972 -0.0537 0.1612 0.171 Uiso 1 1 calc R H46B H 0.7334 0.0011 0.2249 0.171 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 0.0414(2) 0.0414(2) 0.0326(2) -0.00669(16) -0.01443(17) -0.00445(17) N1 0.0419(15) 0.0409(15) 0.0385(15) -0.0087(12) -0.0121(12) -0.0059(12) C1 0.048(2) 0.0435(19) 0.058(2) -0.0134(17) -0.0170(18) -0.0075(16) Fe1 0.0445(3) 0.0369(2) 0.0376(3) -0.00507(19) -0.0188(2) 0.0014(2) P2 0.0397(5) 0.0405(4) 0.0302(4) -0.0065(3) -0.0117(3) -0.0019(3) Cl1 0.0987(9) 0.0424(5) 0.0628(6) -0.0084(4) -0.0375(6) -0.0045(5) O1 0.152(4) 0.105(3) 0.129(3) 0.033(3) -0.084(3) -0.068(3) N2 0.0440(15) 0.0377(14) 0.0378(14) -0.0067(11) -0.0165(12) -0.0104(12) C2 0.067(3) 0.0371(19) 0.073(3) -0.0077(18) -0.020(2) -0.0078(18) P1 0.0386(4) 0.0388(4) 0.0303(4) -0.0070(3) -0.0116(3) -0.0061(3) O2 0.252(6) 0.090(3) 0.080(3) -0.028(2) -0.082(3) 0.009(3) Cl2 0.204(3) 0.194(3) 0.206(3) 0.033(2) -0.122(2) -0.037(2) N3 0.0520(17) 0.0387(15) 0.0411(15) -0.0028(12) -0.0209(13) -0.0111(12) C3 0.102(4) 0.045(2) 0.085(3) 0.007(2) -0.048(3) -0.005(2) O3 0.084(3) 0.099(3) 0.175(5) 0.006(3) -0.034(3) -0.005(2) Cl3 0.176(2) 0.179(2) 0.179(2) -0.0041(17) -0.0732(18) -0.1064(18) N4 0.0473(16) 0.0474(16) 0.0421(15) -0.0040(13) -0.0204(13) -0.0125(13) C4 0.083(3) 0.054(2) 0.073(3) 0.003(2) -0.049(3) -0.009(2) O4 0.136(3) 0.067(2) 0.102(3) -0.0388(19) -0.064(3) 0.020(2) C5 0.0421(18) 0.0437(18) 0.0375(17) -0.0054(14) -0.0131(15) -0.0065(14) C6 0.0382(17) 0.0431(18) 0.0355(16) -0.0051(14) -0.0133(14) -0.0100(14) C7 0.0420(18) 0.0493(19) 0.0346(17) -0.0067(14) -0.0117(14) -0.0132(15) C8 0.060(2) 0.056(2) 0.049(2) -0.0080(17) -0.0234(18) -0.0223(18) C9 0.095(4) 0.066(3) 0.079(3) -0.001(2) -0.036(3) -0.042(3) C10 0.088(3) 0.076(3) 0.063(3) -0.026(2) -0.024(2) -0.013(3) C11 0.084(3) 0.078(3) 0.091(3) -0.012(3) -0.054(3) -0.024(3) C12 0.048(2) 0.0429(18) 0.0369(17) 0.0018(14) -0.0172(15) -0.0073(15) C13 0.053(2) 0.063(2) 0.047(2) -0.0029(18) -0.0108(18) -0.0122(19) C14 0.065(3) 0.091(4) 0.059(3) 0.007(3) -0.008(2) -0.030(3) C15 0.087(3) 0.073(3) 0.071(3) 0.018(2) -0.031(3) -0.041(3) C16 0.092(3) 0.051(2) 0.066(3) 0.000(2) -0.039(3) -0.021(2) C17 0.060(2) 0.046(2) 0.049(2) -0.0038(16) -0.0219(18) -0.0080(17) C18 0.0400(18) 0.053(2) 0.0329(17) -0.0113(15) -0.0095(14) -0.0034(15) C19 0.068(3) 0.055(2) 0.0407(19) -0.0081(17) -0.0216(18) -0.0033(19) C20 0.077(3) 0.081(3) 0.040(2) -0.006(2) -0.028(2) -0.009(2) C21 0.076(3) 0.087(3) 0.042(2) -0.021(2) -0.017(2) -0.014(2) C22 0.130(5) 0.066(3) 0.071(3) -0.038(3) -0.039(3) 0.011(3) C23 0.109(4) 0.059(3) 0.055(2) -0.024(2) -0.039(3) 0.017(2) C24 0.0417(18) 0.0439(18) 0.0394(17) -0.0044(14) -0.0156(15) -0.0102(14) C25 0.052(2) 0.054(2) 0.050(2) -0.0123(17) -0.0109(17) -0.0150(17) C26 0.067(3) 0.052(2) 0.072(3) -0.016(2) -0.021(2) -0.018(2) C27 0.071(3) 0.061(3) 0.077(3) 0.005(2) -0.023(3) -0.033(2) C28 0.074(3) 0.081(3) 0.052(2) -0.005(2) 0.006(2) -0.035(3) C29 0.063(3) 0.061(2) 0.046(2) -0.0096(18) -0.0061(19) -0.021(2) C30 0.0359(17) 0.0441(18) 0.0347(16) -0.0081(14) -0.0107(14) -0.0069(14) C31 0.060(2) 0.048(2) 0.0389(18) -0.0079(15) -0.0190(17) -0.0028(17) C32 0.065(3) 0.069(3) 0.0378(19) -0.0203(18) -0.0109(18) -0.011(2) C33 0.047(2) 0.066(3) 0.062(3) -0.033(2) -0.0092(19) 0.0018(19) C34 0.051(2) 0.056(2) 0.080(3) -0.024(2) -0.027(2) 0.0158(18) C35 0.045(2) 0.058(2) 0.047(2) -0.0148(17) -0.0215(17) 0.0036(16) C36 0.0421(18) 0.0442(18) 0.0333(16) -0.0149(14) -0.0149(14) 0.0072(14) C37 0.066(2) 0.0372(18) 0.046(2) -0.0132(15) -0.0197(18) -0.0054(16) C38 0.079(3) 0.0360(19) 0.055(2) -0.0089(17) -0.023(2) 0.0096(19) C39 0.054(2) 0.065(3) 0.053(2) -0.0126(19) -0.0219(19) 0.024(2) C40 0.0430(19) 0.056(2) 0.0433(19) -0.0090(16) -0.0131(16) 0.0025(16) C41 0.0425(18) 0.0383(16) 0.0280(15) -0.0073(12) -0.0117(13) 0.0000(13) C42 0.0445(19) 0.0432(18) 0.0454(19) -0.0144(15) -0.0174(16) -0.0054(15) C43 0.058(2) 0.071(3) 0.059(2) -0.024(2) -0.032(2) -0.001(2) C44 0.071(3) 0.076(3) 0.043(2) -0.014(2) -0.037(2) 0.021(2) C45 0.063(2) 0.049(2) 0.0341(18) 0.0001(15) -0.0159(17) -0.0024(17) C46 0.109(5) 0.154(7) 0.134(6) -0.064(6) -0.004(5) 0.020(5) 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' Cl Cl 0.1484 0.1585 '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' Fe Fe 0.3463 0.8444 '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' P P 0.1023 0.0942 '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 N1 Cu1 Fe1 150.83(8) N1 Cu1 P2 112.17(8) N1 Cu1 N2 78.87(10) N1 Cu1 P1 123.89(8) P2 Cu1 Fe1 55.12(2) N2 Cu1 Fe1 127.37(7) N2 Cu1 P2 102.33(8) N2 Cu1 P1 120.98(8) P1 Cu1 Fe1 57.86(2) P1 Cu1 P2 112.83(3) C1 N1 Cu1 129.2(2) C1 N1 C5 116.7(3) C5 N1 Cu1 114.0(2) N1 C1 H1 118.3 N1 C1 C2 123.5(4) C2 C1 H1 118.3 C36 Fe1 Cu1 58.14(9) C36 Fe1 C39 68.79(14) C36 Fe1 C43 136.94(16) C36 Fe1 C44 176.48(17) C36 Fe1 C45 143.14(15) C37 Fe1 Cu1 71.09(11) C37 Fe1 C36 41.37(14) C37 Fe1 C38 40.49(16) C37 Fe1 C39 68.21(17) C37 Fe1 C40 68.49(16) C37 Fe1 C43 177.95(17) C37 Fe1 C44 141.33(17) C37 Fe1 C45 114.40(16) C38 Fe1 Cu1 111.55(12) C38 Fe1 C36 68.98(15) C38 Fe1 C39 40.43(17) C38 Fe1 C40 68.06(17) C38 Fe1 C43 139.25(17) C38 Fe1 C44 111.85(17) C38 Fe1 C45 112.02(16) C39 Fe1 Cu1 126.89(11) C39 Fe1 C43 110.37(17) C39 Fe1 C44 109.47(16) C39 Fe1 C45 137.16(15) C40 Fe1 Cu1 93.28(10) C40 Fe1 C36 40.93(14) C40 Fe1 C39 40.36(15) C40 Fe1 C43 109.45(17) C40 Fe1 C44 135.84(17) C40 Fe1 C45 175.92(15) C41 Fe1 Cu1 55.25(9) C41 Fe1 C36 113.37(12) C41 Fe1 C37 112.95(15) C41 Fe1 C38 139.32(16) C41 Fe1 C39 177.79(14) C41 Fe1 C40 141.65(14) C41 Fe1 C43 68.52(14) C41 Fe1 C44 68.41(14) C41 Fe1 C45 40.75(13) C42 Fe1 Cu1 68.95(9) C42 Fe1 C36 111.12(14) C42 Fe1 C37 139.98(14) C42 Fe1 C38 179.36(16) C42 Fe1 C39 138.96(17) C42 Fe1 C40 111.57(15) C42 Fe1 C41 41.28(13) C42 Fe1 C43 40.25(14) C42 Fe1 C44 68.01(16) C42 Fe1 C45 68.31(15) C43 Fe1 Cu1 109.20(12) C43 Fe1 C44 40.29(17) C43 Fe1 C45 67.66(17) C44 Fe1 Cu1 123.63(11) C45 Fe1 Cu1 90.45(10) C45 Fe1 C44 40.12(16) C12 P2 Cu1 116.42(12) C12 P2 C18 103.26(16) C18 P2 Cu1 111.04(11) C36 P2 Cu1 116.56(11) C36 P2 C12 102.54(16) C36 P2 C18 105.60(15) O1 Cl1 O2 108.5(3) O1 Cl1 O4 110.7(3) O3 Cl1 O1 108.9(3) O3 Cl1 O2 112.9(4) O3 Cl1 O4 108.1(3) O4 Cl1 O2 107.8(2) N3 N2 Cu1 144.7(2) C6 N2 Cu1 112.1(2) C6 N2 N3 102.7(2) C1 C2 H2 120.4 C1 C2 C3 119.2(4) C3 C2 H2 120.4 C24 P1 Cu1 113.48(11) C24 P1 C30 105.41(15) C30 P1 Cu1 120.25(11) C41 P1 Cu1 112.52(10) C41 P1 C24 102.69(15) C41 P1 C30 100.37(14) N2 N3 H3 125.0 C7 N3 N2 109.9(3) C7 N3 H3 125.0 C2 C3 H3A 120.5 C2 C3 C4 119.0(4) C4 C3 H3A 120.5 C7 N4 C6 103.2(3) C3 C4 H4 120.6 C3 C4 C5 118.8(4) C5 C4 H4 120.6 N1 C5 C4 122.8(3) N1 C5 C6 115.1(3) C4 C5 C6 121.9(3) N2 C6 N4 114.7(3) N2 C6 C5 119.9(3) N4 C6 C5 125.4(3) N3 C7 C8 124.1(3) N4 C7 N3 109.4(3) N4 C7 C8 126.4(3) C7 C8 C9 110.0(3) C7 C8 C10 107.6(3) C7 C8 C11 108.9(3) C9 C8 C10 109.8(4) C11 C8 C9 110.8(4) C11 C8 C10 109.7(4) C8 C9 H9A 109.5 C8 C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9B 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C8 C10 H10A 109.5 C8 C10 H10B 109.5 C8 C10 H10C 109.5 H10A C10 H10B 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C8 C11 H11A 109.5 C8 C11 H11B 109.5 C8 C11 H11C 109.5 H11A C11 H11B 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C13 C12 P2 122.5(3) C13 C12 C17 118.7(3) C17 C12 P2 118.8(3) C12 C13 H13 119.9 C14 C13 C12 120.2(4) C14 C13 H13 119.9 C13 C14 H14 119.9 C15 C14 C13 120.3(4) C15 C14 H14 119.9 C14 C15 H15 119.7 C16 C15 C14 120.6(4) C16 C15 H15 119.7 C15 C16 H16 120.2 C15 C16 C17 119.5(4) C17 C16 H16 120.2 C12 C17 H17 119.6 C16 C17 C12 120.7(4) C16 C17 H17 119.6 C19 C18 P2 117.6(3) C23 C18 P2 123.9(3) C23 C18 C19 118.1(3) C18 C19 H19 119.5 C20 C19 C18 121.1(4) C20 C19 H19 119.5 C19 C20 H20 119.9 C21 C20 C19 120.3(4) C21 C20 H20 119.9 C20 C21 H21 120.1 C20 C21 C22 119.8(4) C22 C21 H21 120.1 C21 C22 H22 119.8 C21 C22 C23 120.5(4) C23 C22 H22 119.8 C18 C23 C22 120.2(4) C18 C23 H23 119.9 C22 C23 H23 119.9 C25 C24 P1 117.2(3) C29 C24 P1 124.6(3) C29 C24 C25 118.1(3) C24 C25 H25 119.5 C26 C25 C24 121.1(4) C26 C25 H25 119.5 C25 C26 H26 120.0 C27 C26 C25 120.1(4) C27 C26 H26 120.0 C26 C27 H27 120.2 C26 C27 C28 119.5(4) C28 C27 H27 120.2 C27 C28 H28 119.4 C27 C28 C29 121.2(4) C29 C28 H28 119.4 C24 C29 C28 119.9(4) C24 C29 H29 120.0 C28 C29 H29 120.0 C31 C30 P1 121.8(3) C35 C30 P1 119.4(2) C35 C30 C31 118.7(3) C30 C31 H31 119.9 C32 C31 C30 120.2(4) C32 C31 H31 119.9 C31 C32 H32 119.8 C33 C32 C31 120.5(4) C33 C32 H32 119.8 C32 C33 H33 120.0 C32 C33 C34 120.0(4) C34 C33 H33 120.0 C33 C34 H34 120.0 C33 C34 C35 120.0(4) C35 C34 H34 120.0 C30 C35 C34 120.6(3) C30 C35 H35 119.7 C34 C35 H35 119.7 P2 C36 Fe1 121.40(16) C37 C36 Fe1 69.18(19) C37 C36 P2 124.8(3) C40 C36 Fe1 69.52(19) C40 C36 P2 128.6(3) C40 C36 C37 106.3(3) Fe1 C37 H37 125.9 C36 C37 Fe1 69.45(18) C36 C37 H37 125.9 C38 C37 Fe1 69.8(2) C38 C37 C36 108.2(3) C38 C37 H37 125.9 Fe1 C38 H38 125.8 C37 C38 Fe1 69.7(2) C37 C38 H38 125.8 C39 C38 Fe1 70.0(2) C39 C38 C37 108.4(3) C39 C38 H38 125.8 Fe1 C39 H39 125.9 C38 C39 Fe1 69.6(2) C38 C39 H39 125.9 C40 C39 Fe1 69.7(2) C40 C39 C38 108.1(4) C40 C39 H39 125.9 Fe1 C40 H40 125.5 C36 C40 Fe1 69.55(19) C36 C40 H40 125.5 C39 C40 Fe1 69.9(2) C39 C40 C36 108.9(4) C39 C40 H40 125.5 P1 C41 Fe1 128.42(16) C42 C41 Fe1 68.94(18) C42 C41 P1 123.6(2) C45 C41 Fe1 70.1(2) C45 C41 P1 129.8(3) C45 C41 C42 106.5(3) Fe1 C42 H42 125.8 C41 C42 Fe1 69.78(18) C41 C42 H42 125.8 C43 C42 Fe1 70.6(2) C43 C42 C41 108.4(3) C43 C42 H42 125.8 Fe1 C43 H43 125.8 C42 C43 Fe1 69.10(19) C42 C43 H43 125.8 C42 C43 C44 108.4(3) C44 C43 Fe1 70.1(2) C44 C43 H43 125.8 Fe1 C44 H44 126.0 C43 C44 Fe1 69.6(2) C43 C44 H44 126.0 C45 C44 Fe1 69.9(2) C45 C44 C43 108.0(3) C45 C44 H44 126.0 Fe1 C45 H45 125.7 C41 C45 Fe1 69.11(19) C41 C45 H45 125.7 C44 C45 Fe1 70.0(2) C44 C45 C41 108.6(3) C44 C45 H45 125.7 Cl2 C46 H46A 108.6 Cl2 C46 H46B 108.6 Cl3 C46 Cl2 114.7(4) Cl3 C46 H46A 108.6 Cl3 C46 H46B 108.6 H46A C46 H46B 107.6 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N1 2.104(3) Cu1 Fe1 4.0827(6) Cu1 P2 2.2698(9) Cu1 N2 2.120(3) Cu1 P1 2.2368(9) N1 C1 1.344(4) N1 C5 1.345(4) C1 H1 0.9300 C1 C2 1.365(5) Fe1 C36 2.041(3) Fe1 C37 2.037(3) Fe1 C38 2.038(4) Fe1 C39 2.043(4) Fe1 C40 2.040(4) Fe1 C41 2.036(3) Fe1 C42 2.025(3) Fe1 C43 2.045(4) Fe1 C44 2.052(4) Fe1 C45 2.050(4) P2 C12 1.820(3) P2 C18 1.824(3) P2 C36 1.798(3) Cl1 O1 1.400(4) Cl1 O2 1.414(4) Cl1 O3 1.386(4) Cl1 O4 1.413(3) N2 N3 1.349(4) N2 C6 1.311(4) C2 H2 0.9300 C2 C3 1.367(6) P1 C24 1.825(3) P1 C30 1.825(3) P1 C41 1.802(3) Cl2 C46 1.710(8) N3 H3 0.8600 N3 C7 1.341(4) C3 H3A 0.9300 C3 C4 1.374(6) Cl3 C46 1.640(8) N4 C6 1.350(4) N4 C7 1.323(4) C4 H4 0.9300 C4 C5 1.383(5) C5 C6 1.459(5) C7 C8 1.503(5) C8 C9 1.530(6) C8 C10 1.532(6) C8 C11 1.525(6) C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C12 C13 1.383(5) C12 C17 1.390(5) C13 H13 0.9300 C13 C14 1.377(6) C14 H14 0.9300 C14 C15 1.372(7) C15 H15 0.9300 C15 C16 1.365(7) C16 H16 0.9300 C16 C17 1.382(5) C17 H17 0.9300 C18 C19 1.379(5) C18 C23 1.370(5) C19 H19 0.9300 C19 C20 1.376(5) C20 H20 0.9300 C20 C21 1.354(6) C21 H21 0.9300 C21 C22 1.356(7) C22 H22 0.9300 C22 C23 1.393(6) C23 H23 0.9300 C24 C25 1.386(5) C24 C29 1.381(5) C25 H25 0.9300 C25 C26 1.383(5) C26 H26 0.9300 C26 C27 1.362(6) C27 H27 0.9300 C27 C28 1.363(6) C28 H28 0.9300 C28 C29 1.385(6) C29 H29 0.9300 C30 C31 1.391(5) C30 C35 1.375(5) C31 H31 0.9300 C31 C32 1.378(5) C32 H32 0.9300 C32 C33 1.360(6) C33 H33 0.9300 C33 C34 1.373(6) C34 H34 0.9300 C34 C35 1.381(5) C35 H35 0.9300 C36 C37 1.440(5) C36 C40 1.427(5) C37 H37 0.9800 C37 C38 1.410(5) C38 H38 0.9800 C38 C39 1.410(6) C39 H39 0.9800 C39 C40 1.409(5) C40 H40 0.9800 C41 C42 1.432(5) C41 C45 1.423(5) C42 H42 0.9800 C42 C43 1.401(5) C43 H43 0.9800 C43 C44 1.411(6) C44 H44 0.9800 C44 C45 1.407(6) C45 H45 0.9800 C46 H46A 0.9700 C46 H46B 0.9700 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 Cu1 N1 C1 C2 173.3(3) Cu1 N1 C5 C4 -175.2(3) Cu1 N1 C5 C6 1.1(4) Cu1 P2 C12 C13 -160.4(3) Cu1 P2 C12 C17 20.0(3) Cu1 P2 C18 C19 58.4(3) Cu1 P2 C18 C23 -114.2(4) Cu1 P2 C36 Fe1 -38.8(2) Cu1 P2 C36 C37 46.5(3) Cu1 P2 C36 C40 -126.6(3) Cu1 N2 N3 C7 -170.8(3) Cu1 N2 C6 N4 174.8(2) Cu1 N2 C6 C5 -2.3(4) Cu1 P1 C24 C25 34.3(3) Cu1 P1 C24 C29 -144.3(3) Cu1 P1 C30 C31 -156.9(3) Cu1 P1 C30 C35 19.7(3) Cu1 P1 C41 Fe1 -32.8(2) Cu1 P1 C41 C42 55.8(3) Cu1 P1 C41 C45 -128.3(3) N1 C1 C2 C3 1.8(6) N1 C5 C6 N2 0.8(5) N1 C5 C6 N4 -176.0(3) C1 N1 C5 C4 0.6(5) C1 N1 C5 C6 177.0(3) C1 C2 C3 C4 -0.6(7) Fe1 C36 C37 C38 -59.2(2) Fe1 C36 C40 C39 59.0(3) Fe1 C37 C38 C39 -59.5(3) Fe1 C38 C39 C40 -59.2(3) Fe1 C39 C40 C36 -58.8(2) Fe1 C41 C42 C43 -60.3(2) Fe1 C41 C45 C44 59.0(3) Fe1 C42 C43 C44 -59.3(3) Fe1 C43 C44 C45 -59.5(3) Fe1 C44 C45 C41 -58.5(2) P2 C12 C13 C14 -179.0(3) P2 C12 C17 C16 178.8(3) P2 C18 C19 C20 -174.7(3) P2 C18 C23 C22 174.5(4) P2 C36 C37 Fe1 -114.5(2) P2 C36 C37 C38 -173.7(2) P2 C36 C40 Fe1 114.4(3) P2 C36 C40 C39 173.5(3) N2 N3 C7 N4 -0.6(4) N2 N3 C7 C8 178.4(3) C2 C3 C4 C5 -0.5(7) P1 C24 C25 C26 -179.6(3) P1 C24 C29 C28 178.2(3) P1 C30 C31 C32 177.7(3) P1 C30 C35 C34 -176.5(3) P1 C41 C42 Fe1 -122.9(2) P1 C41 C42 C43 176.7(2) P1 C41 C45 Fe1 124.0(3) P1 C41 C45 C44 -177.0(3) N3 N2 C6 N4 0.6(4) N3 N2 C6 C5 -176.6(3) N3 C7 C8 C9 42.5(5) N3 C7 C8 C10 -77.1(4) N3 C7 C8 C11 164.1(4) C3 C4 C5 N1 0.5(7) C3 C4 C5 C6 -175.6(4) N4 C7 C8 C9 -138.7(4) N4 C7 C8 C10 101.7(4) N4 C7 C8 C11 -17.1(5) C4 C5 C6 N2 177.2(4) C4 C5 C6 N4 0.4(6) C5 N1 C1 C2 -1.8(5) C6 N2 N3 C7 0.0(3) C6 N4 C7 N3 0.9(4) C6 N4 C7 C8 -178.1(3) C7 N4 C6 N2 -0.9(4) C7 N4 C6 C5 176.0(3) C12 P2 C18 C19 -67.1(3) C12 P2 C18 C23 120.3(4) C12 P2 C36 Fe1 89.6(2) C12 P2 C36 C37 174.9(3) C12 P2 C36 C40 1.7(3) C12 C13 C14 C15 -0.3(7) C13 C12 C17 C16 -0.9(5) C13 C14 C15 C16 0.1(7) C14 C15 C16 C17 -0.4(7) C15 C16 C17 C12 0.7(6) C17 C12 C13 C14 0.6(6) C18 P2 C12 C13 -38.4(3) C18 P2 C12 C17 141.9(3) C18 P2 C36 Fe1 -162.56(19) C18 P2 C36 C37 -77.3(3) C18 P2 C36 C40 109.6(3) C18 C19 C20 C21 0.1(7) C19 C18 C23 C22 1.9(7) C19 C20 C21 C22 1.1(7) C20 C21 C22 C23 -0.8(8) C21 C22 C23 C18 -0.7(9) C23 C18 C19 C20 -1.6(6) C24 P1 C30 C31 73.4(3) C24 P1 C30 C35 -110.0(3) C24 P1 C41 Fe1 89.6(2) C24 P1 C41 C42 178.2(3) C24 P1 C41 C45 -5.9(3) C24 C25 C26 C27 1.4(7) C25 C24 C29 C28 -0.4(6) C25 C26 C27 C28 -0.6(7) C26 C27 C28 C29 -0.7(8) C27 C28 C29 C24 1.2(7) C29 C24 C25 C26 -0.9(6) C30 P1 C24 C25 167.9(3) C30 P1 C24 C29 -10.7(4) C30 P1 C41 Fe1 -161.8(2) C30 P1 C41 C42 -73.2(3) C30 P1 C41 C45 102.6(3) C30 C31 C32 C33 -1.8(6) C31 C30 C35 C34 0.2(6) C31 C32 C33 C34 1.2(6) C32 C33 C34 C35 0.2(7) C33 C34 C35 C30 -0.8(6) C35 C30 C31 C32 1.1(5) C36 P2 C12 C13 71.2(3) C36 P2 C12 C17 -108.5(3) C36 P2 C18 C19 -174.4(3) C36 P2 C18 C23 13.0(4) C36 C37 C38 Fe1 59.0(2) C36 C37 C38 C39 -0.5(4) C37 C36 C40 Fe1 -59.7(2) C37 C36 C40 C39 -0.7(4) C37 C38 C39 Fe1 59.3(3) C37 C38 C39 C40 0.1(4) C38 C39 C40 Fe1 59.2(3) C38 C39 C40 C36 0.4(4) C40 C36 C37 Fe1 59.9(2) C40 C36 C37 C38 0.7(4) C41 P1 C24 C25 -87.4(3) C41 P1 C24 C29 94.0(3) C41 P1 C30 C31 -33.0(3) C41 P1 C30 C35 143.6(3) C41 C42 C43 Fe1 59.8(2) C41 C42 C43 C44 0.5(4) C42 C41 C45 Fe1 -59.6(2) C42 C41 C45 C44 -0.6(4) C42 C43 C44 Fe1 58.7(3) C42 C43 C44 C45 -0.9(4) C43 C44 C45 Fe1 59.4(3) C43 C44 C45 C41 0.9(4) C45 C41 C42 Fe1 60.4(2) C45 C41 C42 C43 0.0(4)