#------------------------------------------------------------------------------ #$Date: 2017-04-25 05:04:00 +0300 (Tue, 25 Apr 2017) $ #$Revision: 195738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042761.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_7042761 loop_ _publ_author_name 'Housecroft, Catherine E.' 'Constable, Edwin C.' 'Brunner, Fabian' 'H\"aussinger, Daniel' 'Graber, Stefan' 'Prescimone, Alessandro' 'Baumgartner, Yann' _publ_section_title ; The effects of introducing sterically demanding aryl substituents in [Cu(N^N)(P^P)]+ complexes ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00782E _journal_year 2017 _chemical_absolute_configuration ad _chemical_compound_source 'Fabian Brunner' _chemical_formula_moiety 'C59 H46 Cu1 F6 N2 O1 P3' _chemical_formula_sum 'C59 H46 Cu F6 N2 O P3' _chemical_formula_weight 1069.48 _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2016-05-17 _audit_creation_method CRYSTALS_ver_14.61_build_5809 _audit_update_record ; 2017-01-19 deposited with the CCDC. 2017-04-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.647(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.4374(8) _cell_length_b 13.1660(9) _cell_length_c 16.8565(12) _cell_measurement_reflns_used 9969 _cell_measurement_temperature 123 _cell_measurement_theta_max 70 _cell_measurement_theta_min 3 _cell_volume 2509.5(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 123 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 16429 _diffrn_reflns_theta_full 68.000 _diffrn_reflns_theta_max 69.797 _diffrn_reflns_theta_min 3.357 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.079 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour plate _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_description yellow _exptl_crystal_F_000 1100 _exptl_crystal_recrystallization_method ; DCM / Et2O ; _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.030 _refine_diff_density_max 1.09 _refine_diff_density_min -0.47 _refine_ls_abs_structure_details 'Flack (1983), 3077 Friedel-pairs' _refine_ls_abs_structure_Flack 0.05(2) _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.7142 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 650 _refine_ls_number_reflns 7589 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0472 _refine_ls_shift/su_max 0.0008991 _refine_ls_shift/su_mean 0.0000519 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 4.76 6.14 1.71 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1121 _refine_ls_wR_factor_gt 0.1120 _refine_ls_wR_factor_ref 0.1121 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 15 _reflns_limit_k_min 0 _reflns_limit_l_max 20 _reflns_limit_l_min -20 _reflns_number_gt 7511 _reflns_number_total 7635 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _oxford_refine_ls_r_factor_ref 0.0476 _oxford_refine_ls_scale 0.15337(6) _oxford_reflns_number_all 7589 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 'BRF052_123K_0m in Pn' _iucr_refine_instructions_details ; # # Punched on 17/05/16 at 11:41:32 # #LIST 12 BLOCK SCALE X'S U'S CONT ENANTIO RIDE C ( 1,X'S) H ( 11,X'S) RIDE C ( 2,X'S) H ( 21,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 12,X'S) H ( 121,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 17,X'S) H ( 171,X'S) RIDE C ( 18,X'S) H ( 181,X'S) RIDE C ( 19,X'S) H ( 191,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 22,X'S) H ( 221,X'S) RIDE C ( 23,X'S) H ( 231,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 28,X'S) H ( 281,X'S) RIDE C ( 29,X'S) H ( 291,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) RIDE C ( 34,X'S) H ( 341,X'S) RIDE C ( 35,X'S) H ( 351,X'S) RIDE C ( 36,X'S) H ( 361,X'S) RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S) H ( 403,X'S) RIDE C ( 41,X'S) H ( 411,X'S) H ( 412,X'S) H ( 413,X'S) RIDE C ( 43,X'S) H ( 431,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 52,X'S) H ( 521,X'S) RIDE C ( 53,X'S) H ( 531,X'S) RIDE C ( 55,X'S) H ( 551,X'S) RIDE C ( 56,X'S) H ( 561,X'S) RIDE C ( 57,X'S) H ( 571,X'S) RIDE C ( 58,X'S) H ( 581,X'S) RIDE C ( 59,X'S) H ( 591,X'S) END # # Punched on 17/05/16 at 11:41:32 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file c7dt00782e2.cif _cod_data_source_block BRF052_123K _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Other' changed to 'other' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_sg_symbol_H-M 'P n ' _cod_original_formula_sum 'C59 H46 Cu1 F6 N2 O1 P3' _cod_database_code 7042761 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn C1 C -0.8868(5) -0.9255(3) -0.6144(3) 0.0392 1.0000 Uani . C2 C -0.8743(5) -0.9467(4) -0.6930(3) 0.0449 1.0000 Uani . C3 C -0.9761(5) -0.9676(3) -0.7489(3) 0.0434 1.0000 Uani . C4 C -0.9693(6) -0.9834(4) -0.8326(4) 0.0539 1.0000 Uani . C5 C -1.0710(6) -1.0022(4) -0.8841(3) 0.0572 1.0000 Uani . C6 C -1.1798(6) -1.0070(4) -0.8561(3) 0.0531 1.0000 Uani . C7 C -1.1915(5) -0.9909(4) -0.7772(3) 0.0466 1.0000 Uani . C8 C -1.0875(4) -0.9696(3) -0.7240(3) 0.0376 1.0000 Uani . C9 C -1.0967(4) -0.9505(3) -0.6398(3) 0.0376 1.0000 Uani . C10 C -0.9983(4) -0.9268(3) -0.5881(3) 0.0374 1.0000 Uani . C11 C -1.0030(4) -0.9078(3) -0.5006(2) 0.0296 1.0000 Uani . C12 C -1.0666(4) -0.9705(3) -0.4566(3) 0.0370 1.0000 Uani . C13 C -1.0562(4) -0.9571(3) -0.3744(3) 0.0357 1.0000 Uani . C14 C -0.9809(4) -0.8835(3) -0.3377(2) 0.0332 1.0000 Uani . C15 C -0.9209(4) -0.8218(3) -0.3852(2) 0.0272 1.0000 Uani . C16 C -0.8398(4) -0.7400(3) -0.3514(2) 0.0281 1.0000 Uani . C17 C -0.7855(4) -0.7404(4) -0.2714(3) 0.0364 1.0000 Uani . C18 C -0.7084(4) -0.6625(4) -0.2446(3) 0.0407 1.0000 Uani . C19 C -0.6876(4) -0.5858(4) -0.2973(3) 0.0403 1.0000 Uani . C20 C -0.7454(4) -0.5905(3) -0.3756(3) 0.0343 1.0000 Uani . C21 C -1.1737(4) -0.6585(3) -0.4389(2) 0.0312 1.0000 Uani . C22 C -1.1246(4) -0.6467(3) -0.3579(3) 0.0366 1.0000 Uani . C23 C -1.1770(6) -0.6920(4) -0.2985(3) 0.0529 1.0000 Uani . C24 C -1.2755(6) -0.7524(4) -0.3173(3) 0.0599 1.0000 Uani . C25 C -1.3248(6) -0.7648(5) -0.3973(4) 0.0642 1.0000 Uani . C26 C -1.2738(5) -0.7195(4) -0.4578(3) 0.0485 1.0000 Uani . C27 C -1.2008(4) -0.6094(3) -0.6071(2) 0.0283 1.0000 Uani . C28 C -1.1947(4) -0.6850(4) -0.6635(3) 0.0399 1.0000 Uani . C29 C -1.2746(5) -0.6886(4) -0.7345(3) 0.0518 1.0000 Uani . C30 C -1.3609(5) -0.6153(5) -0.7491(3) 0.0505 1.0000 Uani . C31 C -1.3712(4) -0.5399(4) -0.6947(3) 0.0457 1.0000 Uani . C32 C -1.2915(4) -0.5357(4) -0.6231(3) 0.0365 1.0000 Uani . C33 C -1.0800(4) -0.4728(3) -0.4908(2) 0.0277 1.0000 Uani . C34 C -1.1502(4) -0.4222(3) -0.4418(2) 0.0328 1.0000 Uani . C35 C -1.1295(5) -0.3203(3) -0.4233(3) 0.0375 1.0000 Uani . C36 C -1.0374(4) -0.2680(3) -0.4521(3) 0.0341 1.0000 Uani . C37 C -0.9685(4) -0.3147(3) -0.5018(2) 0.0265 1.0000 Uani . C38 C -0.9954(3) -0.4160(3) -0.5214(2) 0.0249 1.0000 Uani . C39 C -0.8725(4) -0.2613(3) -0.5404(2) 0.0300 1.0000 Uani . C40 C -0.9308(4) -0.2164(3) -0.6223(3) 0.0355 1.0000 Uani . C41 C -0.8145(5) -0.1747(3) -0.4878(3) 0.0414 1.0000 Uani . C42 C -0.7810(4) -0.3396(3) -0.5564(2) 0.0275 1.0000 Uani . C43 C -0.6625(4) -0.3182(3) -0.5620(3) 0.0324 1.0000 Uani . C44 C -0.5867(4) -0.3940(3) -0.5816(3) 0.0318 1.0000 Uani . C45 C -0.6257(4) -0.4930(3) -0.5959(2) 0.0283 1.0000 Uani . C46 C -0.7429(4) -0.5172(3) -0.5927(2) 0.0247 1.0000 Uani . C47 C -0.8174(3) -0.4389(3) -0.5734(2) 0.0232 1.0000 Uani . C48 C -0.6869(4) -0.7205(3) -0.6334(2) 0.0262 1.0000 Uani . C49 C -0.6269(4) -0.7758(4) -0.5698(3) 0.0377 1.0000 Uani . C50 C -0.5363(5) -0.8399(4) -0.5815(3) 0.0489 1.0000 Uani . C51 C -0.5029(4) -0.8506(4) -0.6552(3) 0.0474 1.0000 Uani . C52 C -0.5598(5) -0.7960(4) -0.7189(3) 0.0425 1.0000 Uani . C53 C -0.6519(4) -0.7296(3) -0.7082(3) 0.0321 1.0000 Uani . C54 C -0.8868(3) -0.6178(3) -0.7189(2) 0.0231 1.0000 Uani . C55 C -0.9536(4) -0.6954(4) -0.7575(3) 0.0400 1.0000 Uani . C56 C -1.0026(5) -0.6854(4) -0.8370(3) 0.0523 1.0000 Uani . C57 C -0.9869(5) -0.5964(5) -0.8781(3) 0.0530 1.0000 Uani . C58 C -0.9216(4) -0.5193(4) -0.8401(3) 0.0411 1.0000 Uani . C59 C -0.8695(4) -0.5294(3) -0.7611(2) 0.0296 1.0000 Uani . Cu1 Cu -0.91341(7) -0.68612(4) -0.51755(5) 0.0238 1.0000 Uani . P2 P -0.81193(10) -0.64072(7) -0.61606(6) 0.0221 1.0000 Uani . O1 O -0.9352(2) -0.46631(19) -0.57519(16) 0.0246 1.0000 Uani . P1 P -1.09366(10) -0.60762(7) -0.51589(6) 0.0236 1.0000 Uani . N2 N -0.8187(3) -0.6664(3) -0.4029(2) 0.0304 1.0000 Uani . N1 N -0.9354(3) -0.8324(2) -0.46593(19) 0.0259 1.0000 Uani . P3 P -1.37591(13) -1.12966(10) -0.56380(9) 0.0490 1.0000 Uani . F5 F -1.3447(3) -1.0252(3) -0.5216(3) 0.0779 1.0000 Uani . F6 F -1.2428(3) -1.1552(3) -0.5681(2) 0.0625 1.0000 Uani . F4 F -1.3735(4) -1.0659(3) -0.6475(2) 0.0666 1.0000 Uani . F2 F -1.5143(3) -1.1003(3) -0.5681(3) 0.0907 1.0000 Uani . F3 F -1.4191(4) -1.2246(3) -0.6240(3) 0.0979 1.0000 Uani . F1 F -1.3909(5) -1.1975(5) -0.4937(3) 0.1211 1.0000 Uani . H11 H -0.8186 -0.9099 -0.5768 0.0474 1.0000 Uiso R H21 H -0.7984 -0.9471 -0.7095 0.0569 1.0000 Uiso R H41 H -0.8953 -0.9815 -0.8517 0.0707 1.0000 Uiso R H51 H -1.0674 -1.0118 -0.9395 0.0708 1.0000 Uiso R H61 H -1.2487 -1.0211 -0.8934 0.0630 1.0000 Uiso R H71 H -1.2659 -0.9949 -0.7588 0.0572 1.0000 Uiso R H91 H -1.1711 -0.9541 -0.6214 0.0458 1.0000 Uiso R H121 H -1.1161 -1.0221 -0.4829 0.0441 1.0000 Uiso R H131 H -1.1004 -0.9984 -0.3435 0.0436 1.0000 Uiso R H141 H -0.9704 -0.8746 -0.2811 0.0407 1.0000 Uiso R H171 H -0.8007 -0.7939 -0.2365 0.0419 1.0000 Uiso R H181 H -0.6706 -0.6613 -0.1905 0.0485 1.0000 Uiso R H191 H -0.6352 -0.5315 -0.2800 0.0482 1.0000 Uiso R H201 H -0.7319 -0.5379 -0.4117 0.0410 1.0000 Uiso R H221 H -1.0548 -0.6074 -0.3442 0.0463 1.0000 Uiso R H231 H -1.1448 -0.6815 -0.2438 0.0603 1.0000 Uiso R H241 H -1.3080 -0.7862 -0.2758 0.0737 1.0000 Uiso R H251 H -1.3955 -0.8031 -0.4105 0.0810 1.0000 Uiso R H261 H -1.3055 -0.7304 -0.5125 0.0587 1.0000 Uiso R H281 H -1.1344 -0.7350 -0.6538 0.0505 1.0000 Uiso R H291 H -1.2705 -0.7414 -0.7724 0.0628 1.0000 Uiso R H301 H -1.4137 -0.6162 -0.7983 0.0637 1.0000 Uiso R H311 H -1.4331 -0.4913 -0.7050 0.0559 1.0000 Uiso R H321 H -1.2969 -0.4828 -0.5855 0.0454 1.0000 Uiso R H341 H -1.2113 -0.4577 -0.4210 0.0413 1.0000 Uiso R H351 H -1.1777 -0.2854 -0.3909 0.0442 1.0000 Uiso R H361 H -1.0229 -0.1989 -0.4377 0.0411 1.0000 Uiso R H401 H -0.8726 -0.1827 -0.6473 0.0441 1.0000 Uiso R H402 H -0.9649 -0.2698 -0.6560 0.0441 1.0000 Uiso R H403 H -0.9906 -0.1695 -0.6136 0.0441 1.0000 Uiso R H411 H -0.7556 -0.1432 -0.5136 0.0517 1.0000 Uiso R H412 H -0.8727 -0.1260 -0.4795 0.0517 1.0000 Uiso R H413 H -0.7790 -0.2015 -0.4375 0.0517 1.0000 Uiso R H431 H -0.6332 -0.2512 -0.5521 0.0403 1.0000 Uiso R H441 H -0.5068 -0.3776 -0.5851 0.0389 1.0000 Uiso R H451 H -0.5725 -0.5440 -0.6082 0.0357 1.0000 Uiso R H491 H -0.6496 -0.7692 -0.5181 0.0470 1.0000 Uiso R H501 H -0.4961 -0.8774 -0.5375 0.0596 1.0000 Uiso R H511 H -0.4402 -0.8953 -0.6626 0.0579 1.0000 Uiso R H521 H -0.5370 -0.8031 -0.7706 0.0523 1.0000 Uiso R H531 H -0.6908 -0.6911 -0.7520 0.0394 1.0000 Uiso R H551 H -0.9670 -0.7555 -0.7289 0.0499 1.0000 Uiso R H561 H -1.0458 -0.7400 -0.8642 0.0641 1.0000 Uiso R H571 H -1.0221 -0.5891 -0.9325 0.0615 1.0000 Uiso R H581 H -0.9120 -0.4579 -0.8681 0.0506 1.0000 Uiso R H591 H -0.8213 -0.4766 -0.7354 0.0365 1.0000 Uiso 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 C1 0.057(3) 0.024(2) 0.038(2) -0.0007(17) 0.013(2) -0.0062(19) C2 0.052(3) 0.030(2) 0.054(3) -0.004(2) 0.012(2) -0.004(2) C3 0.057(3) 0.022(2) 0.053(3) 0.0086(19) 0.015(2) -0.0005(19) C4 0.072(4) 0.031(2) 0.061(3) -0.008(2) 0.019(3) -0.004(2) C5 0.098(5) 0.036(3) 0.037(3) -0.004(2) 0.010(3) 0.007(3) C6 0.087(4) 0.031(2) 0.038(3) 0.0012(19) -0.002(3) -0.009(2) C7 0.058(3) 0.029(2) 0.049(3) 0.004(2) -0.004(3) -0.004(2) C8 0.048(3) 0.0132(17) 0.049(3) -0.0031(17) -0.002(2) -0.0003(16) C9 0.047(3) 0.0226(19) 0.040(2) 0.0030(17) -0.004(2) -0.0014(18) C10 0.056(3) 0.0157(19) 0.037(2) 0.0030(16) -0.004(2) -0.0088(17) C11 0.040(2) 0.0194(17) 0.0276(19) 0.0039(15) -0.0006(17) -0.0024(16) C12 0.041(2) 0.0194(19) 0.048(2) 0.0060(18) 0.000(2) -0.0059(17) C13 0.038(2) 0.030(2) 0.040(2) 0.0128(18) 0.0095(19) -0.0046(17) C14 0.041(2) 0.034(2) 0.0235(19) 0.0051(16) 0.0013(17) 0.0030(18) C15 0.033(2) 0.0247(19) 0.0232(18) 0.0046(14) 0.0021(16) 0.0037(15) C16 0.025(2) 0.028(2) 0.031(2) 0.0002(16) 0.0031(16) 0.0041(15) C17 0.041(3) 0.037(2) 0.029(2) -0.0003(17) -0.0007(18) 0.0049(19) C18 0.038(3) 0.046(3) 0.033(2) -0.008(2) -0.011(2) 0.009(2) C19 0.033(2) 0.044(3) 0.044(3) -0.015(2) 0.004(2) -0.0041(19) C20 0.033(2) 0.036(2) 0.034(2) -0.0082(18) 0.0043(18) -0.0088(18) C21 0.040(2) 0.0264(19) 0.030(2) 0.0004(16) 0.0151(18) 0.0010(17) C22 0.046(3) 0.035(2) 0.031(2) 0.0027(17) 0.0128(19) 0.011(2) C23 0.090(5) 0.043(3) 0.031(3) 0.0032(19) 0.025(3) 0.014(3) C24 0.098(5) 0.045(3) 0.046(3) 0.003(2) 0.042(3) -0.008(3) C25 0.077(4) 0.064(4) 0.060(3) -0.005(3) 0.037(3) -0.034(3) C26 0.059(3) 0.047(3) 0.045(3) -0.003(2) 0.022(2) -0.015(2) C27 0.0215(19) 0.033(2) 0.030(2) 0.0040(16) 0.0045(16) -0.0066(15) C28 0.038(3) 0.038(2) 0.041(2) -0.0057(19) -0.002(2) -0.0109(19) C29 0.048(3) 0.056(3) 0.048(3) -0.007(2) -0.004(3) -0.016(2) C30 0.040(3) 0.071(4) 0.035(2) 0.010(2) -0.010(2) -0.015(3) C31 0.030(2) 0.062(3) 0.044(3) 0.016(2) 0.001(2) -0.002(2) C32 0.032(2) 0.047(3) 0.029(2) 0.0052(18) 0.0020(18) 0.0043(19) C33 0.034(2) 0.0258(19) 0.0236(18) 0.0025(15) 0.0044(16) 0.0019(15) C34 0.035(2) 0.034(2) 0.031(2) 0.0065(16) 0.0109(18) 0.0079(17) C35 0.051(3) 0.032(2) 0.033(2) 0.0007(17) 0.016(2) 0.0118(19) C36 0.047(3) 0.022(2) 0.033(2) 0.0019(16) 0.0064(19) 0.0055(17) C37 0.036(2) 0.0191(18) 0.0227(18) 0.0023(14) -0.0017(16) 0.0055(15) C38 0.0247(19) 0.0282(19) 0.0218(18) 0.0013(15) 0.0035(15) 0.0022(15) C39 0.045(3) 0.0159(18) 0.029(2) -0.0030(15) 0.0038(18) -0.0044(16) C40 0.043(3) 0.026(2) 0.038(2) 0.0054(17) 0.007(2) 0.0028(18) C41 0.048(3) 0.028(2) 0.046(3) -0.0093(19) 0.000(2) -0.0049(19) C42 0.038(2) 0.0222(18) 0.0206(17) 0.0019(14) -0.0023(16) -0.0062(16) C43 0.040(3) 0.026(2) 0.030(2) -0.0009(16) 0.0022(18) -0.0092(17) C44 0.029(2) 0.032(2) 0.035(2) 0.0005(17) 0.0051(17) -0.0052(16) C45 0.026(2) 0.030(2) 0.0263(18) -0.0003(15) -0.0023(15) -0.0059(16) C46 0.029(2) 0.0251(18) 0.0203(17) 0.0024(14) 0.0044(15) -0.0046(15) C47 0.026(2) 0.0214(18) 0.0222(17) -0.0017(13) 0.0031(14) -0.0062(14) C48 0.026(2) 0.0206(18) 0.033(2) 0.0012(15) 0.0051(16) -0.0016(14) C49 0.038(3) 0.041(2) 0.034(2) 0.0090(19) 0.0036(19) 0.0026(19) C50 0.039(3) 0.047(3) 0.058(3) 0.023(2) 0.001(2) 0.013(2) C51 0.034(3) 0.040(3) 0.071(4) 0.011(2) 0.020(2) 0.016(2) C52 0.046(3) 0.036(2) 0.048(3) 0.002(2) 0.014(2) 0.011(2) C53 0.030(2) 0.031(2) 0.035(2) 0.0051(17) 0.0058(17) 0.0059(17) C54 0.0196(18) 0.0258(18) 0.0238(18) -0.0006(14) 0.0028(15) 0.0055(14) C55 0.037(3) 0.034(2) 0.045(3) -0.0050(19) -0.007(2) -0.0003(18) C56 0.057(3) 0.052(3) 0.044(3) -0.020(2) -0.006(3) -0.006(2) C57 0.047(3) 0.082(4) 0.025(2) -0.011(2) -0.012(2) 0.010(3) C58 0.041(3) 0.051(3) 0.031(2) 0.0084(19) 0.0055(19) 0.012(2) C59 0.030(2) 0.031(2) 0.0288(19) 0.0022(16) 0.0089(17) 0.0032(16) Cu1 0.0284(3) 0.0206(3) 0.0224(2) 0.0015(2) 0.0041(2) -0.0028(2) P2 0.0249(5) 0.0182(4) 0.0237(4) 0.0007(3) 0.0049(4) -0.0012(3) O1 0.0268(14) 0.0192(13) 0.0286(13) -0.0055(10) 0.0069(11) -0.0020(10) P1 0.0255(5) 0.0228(5) 0.0231(4) 0.0010(4) 0.0061(4) -0.0024(4) N2 0.0319(19) 0.0330(18) 0.0264(17) -0.0021(15) 0.0046(15) 0.0009(15) N1 0.0289(18) 0.0215(15) 0.0270(16) 0.0032(12) 0.0034(13) -0.0021(12) P3 0.0542(8) 0.0358(7) 0.0631(8) -0.0012(6) 0.0284(7) -0.0036(5) F5 0.052(2) 0.074(3) 0.102(3) -0.042(2) -0.004(2) -0.0013(17) F6 0.0472(18) 0.067(2) 0.071(2) 0.0048(18) -0.0011(16) 0.0208(16) F4 0.084(3) 0.065(2) 0.0496(18) 0.0041(16) 0.0057(17) 0.0095(19) F2 0.059(2) 0.062(2) 0.161(5) -0.027(3) 0.050(3) -0.0138(18) F3 0.109(4) 0.076(3) 0.122(4) -0.038(3) 0.062(3) -0.038(3) F1 0.121(4) 0.149(5) 0.095(4) 0.074(4) 0.021(3) 0.010(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 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_publ_flag C2 C1 C10 121.8(5) yes C2 C1 H11 119.3 no C10 C1 H11 118.9 no C1 C2 C3 119.0(5) yes C1 C2 H21 120.8 no C3 C2 H21 120.1 no C2 C3 C4 121.4(5) yes C2 C3 C8 120.0(5) yes C4 C3 C8 118.5(5) yes C3 C4 C5 118.8(6) yes C3 C4 H41 120.7 no C5 C4 H41 120.5 no C4 C5 C6 120.7(5) yes C4 C5 H51 119.4 no C6 C5 H51 119.9 no C5 C6 C7 122.8(5) yes C5 C6 H61 118.6 no C7 C6 H61 118.7 no C6 C7 C8 116.9(5) yes C6 C7 H71 122.0 no C8 C7 H71 121.1 no C7 C8 C3 122.2(5) yes C7 C8 C9 118.5(5) yes C3 C8 C9 119.3(4) yes C8 C9 C10 119.5(5) yes C8 C9 H91 120.5 no C10 C9 H91 120.0 no C1 C10 C9 120.3(5) yes C1 C10 C11 118.2(4) yes C9 C10 C11 121.4(5) yes C10 C11 C12 121.6(4) yes C10 C11 N1 116.6(4) yes C12 C11 N1 121.6(4) yes C11 C12 C13 119.1(4) yes C11 C12 H121 120.0 no C13 C12 H121 121.0 no C12 C13 C14 119.5(4) yes C12 C13 H131 120.2 no C14 C13 H131 120.2 no C13 C14 C15 118.7(4) yes C13 C14 H141 120.9 no C15 C14 H141 120.4 no C14 C15 C16 122.6(4) yes C14 C15 Cu1 152.3(3) yes C16 C15 Cu1 75.8(2) yes C14 C15 N1 121.5(4) yes C16 C15 N1 115.9(4) yes Cu1 C15 N1 45.20(18) yes C15 C16 C17 122.1(4) yes C15 C16 N2 116.0(4) yes C17 C16 N2 121.9(4) yes C16 C17 C18 118.7(4) yes C16 C17 H171 120.3 no C18 C17 H171 121.0 no C17 C18 C19 119.5(4) yes C17 C18 H181 120.1 no C19 C18 H181 120.3 no C18 C19 C20 118.3(4) yes C18 C19 H191 120.8 no C20 C19 H191 120.9 no C19 C20 N2 122.9(4) yes C19 C20 H201 118.5 no N2 C20 H201 118.5 no C22 C21 C26 118.7(4) yes C22 C21 P1 118.7(3) yes C26 C21 P1 122.1(3) yes C21 C22 C23 120.2(5) yes C21 C22 H221 119.6 no C23 C22 H221 120.2 no C22 C23 C24 121.0(5) yes C22 C23 H231 119.6 no C24 C23 H231 119.5 no C23 C24 C25 119.3(5) yes C23 C24 H241 119.9 no C25 C24 H241 120.8 no C24 C25 C26 120.6(6) yes C24 C25 H251 119.8 no C26 C25 H251 119.6 no C21 C26 C25 120.2(5) yes C21 C26 H261 119.2 no C25 C26 H261 120.5 no C28 C27 C32 118.2(4) yes C28 C27 P1 119.5(3) yes C32 C27 P1 122.3(3) yes C27 C28 C29 121.3(5) yes C27 C28 H281 119.3 no C29 C28 H281 119.4 no C28 C29 C30 119.3(5) yes C28 C29 H291 120.6 no C30 C29 H291 120.0 no C29 C30 C31 121.4(5) yes C29 C30 H301 119.5 no C31 C30 H301 119.1 no C30 C31 C32 119.7(5) yes C30 C31 H311 120.2 no C32 C31 H311 120.1 no C27 C32 C31 120.0(4) yes C27 C32 H321 119.7 no C31 C32 H321 120.3 no C34 C33 C38 117.2(4) yes C34 C33 P1 124.2(3) yes C38 C33 P1 118.7(3) yes C33 C34 C35 119.8(4) yes C33 C34 H341 120.0 no C35 C34 H341 120.2 no C34 C35 C36 120.5(4) yes C34 C35 H351 120.1 no C36 C35 H351 119.5 no C35 C36 C37 121.2(4) yes C35 C36 H361 119.5 no C37 C36 H361 119.2 no C36 C37 C38 116.4(4) yes C36 C37 C39 124.5(3) yes C38 C37 C39 119.0(4) yes C37 C38 C33 124.7(4) yes C37 C38 O1 119.9(4) yes C33 C38 O1 115.4(3) yes C37 C39 C40 108.2(4) yes C37 C39 C41 111.9(4) yes C40 C39 C41 108.7(3) yes C37 C39 C42 108.7(3) yes C40 C39 C42 108.3(3) yes C41 C39 C42 110.9(4) yes C39 C40 H401 109.6 no C39 C40 H402 109.4 no H401 C40 H402 109.5 no C39 C40 H403 109.4 no H401 C40 H403 109.5 no H402 C40 H403 109.5 no C39 C41 H411 109.5 no C39 C41 H412 109.6 no H411 C41 H412 109.5 no C39 C41 H413 109.3 no H411 C41 H413 109.5 no H412 C41 H413 109.5 no C39 C42 C43 125.1(4) yes C39 C42 C47 118.8(4) yes C43 C42 C47 115.9(4) yes C42 C43 C44 121.0(4) yes C42 C43 H431 119.6 no C44 C43 H431 119.4 no C43 C44 C45 121.2(4) yes C43 C44 H441 119.4 no C45 C44 H441 119.4 no C44 C45 C46 119.8(4) yes C44 C45 H451 120.1 no C46 C45 H451 120.1 no C45 C46 C47 117.6(4) yes C45 C46 P2 125.8(3) yes C47 C46 P2 116.4(3) yes C46 C47 C42 124.3(4) yes C46 C47 O1 115.1(3) yes C42 C47 O1 120.5(4) yes C49 C48 C53 118.7(4) yes C49 C48 P2 119.0(3) yes C53 C48 P2 122.3(3) yes C48 C49 C50 120.4(4) yes C48 C49 H491 119.2 no C50 C49 H491 120.3 no C49 C50 C51 121.1(4) yes C49 C50 H501 119.5 no C51 C50 H501 119.3 no C50 C51 C52 119.7(4) yes C50 C51 H511 120.4 no C52 C51 H511 119.9 no C51 C52 C53 120.1(5) yes C51 C52 H521 120.2 no C53 C52 H521 119.7 no C52 C53 C48 119.9(4) yes C52 C53 H531 120.3 no C48 C53 H531 119.8 no C55 C54 C59 119.3(4) yes C55 C54 P2 118.0(3) yes C59 C54 P2 122.4(3) yes C54 C55 C56 120.2(5) yes C54 C55 H551 119.8 no C56 C55 H551 119.9 no C55 C56 C57 120.1(5) yes C55 C56 H561 120.2 no C57 C56 H561 119.7 no C56 C57 C58 119.9(4) yes C56 C57 H571 120.0 no C58 C57 H571 120.1 no C57 C58 C59 120.5(5) yes C57 C58 H581 119.8 no C59 C58 H581 119.7 no C54 C59 C58 119.9(4) yes C54 C59 H591 119.8 no C58 C59 H591 120.3 no C15 Cu1 P2 145.07(9) yes C15 Cu1 P1 97.95(9) yes P2 Cu1 P1 116.83(4) yes C15 Cu1 N2 55.17(13) yes P2 Cu1 N2 113.47(10) yes P1 Cu1 N2 105.84(10) yes C15 Cu1 N1 26.62(12) yes P2 Cu1 N1 130.15(10) yes P1 Cu1 N1 103.74(10) yes N2 Cu1 N1 79.16(14) yes C54 P2 C48 101.99(17) yes C54 P2 C46 100.51(17) yes C48 P2 C46 102.86(18) yes C54 P2 Cu1 121.43(13) yes C48 P2 Cu1 117.88(13) yes C46 P2 Cu1 109.43(12) yes C47 O1 C38 115.8(3) yes C33 P1 C21 103.09(19) yes C33 P1 C27 103.42(19) yes C21 P1 C27 104.49(19) yes C33 P1 Cu1 113.08(14) yes C21 P1 Cu1 112.88(14) yes C27 P1 Cu1 118.29(14) yes C16 N2 C20 118.6(4) yes C16 N2 Cu1 112.9(3) yes C20 N2 Cu1 128.4(3) yes C15 N1 C11 119.4(3) yes C15 N1 Cu1 108.2(2) yes C11 N1 Cu1 125.8(3) yes F5 P3 F6 93.0(2) yes F5 P3 F4 84.8(2) yes F6 P3 F4 85.9(2) yes F5 P3 F2 88.0(2) yes F6 P3 F2 174.6(3) yes F4 P3 F2 89.0(2) yes F5 P3 F3 168.1(3) yes F6 P3 F3 90.7(2) yes F4 P3 F3 84.3(2) yes F2 P3 F3 87.3(3) yes F5 P3 F1 102.1(3) yes F6 P3 F1 97.7(3) yes F4 P3 F1 172.0(3) yes F2 P3 F1 87.2(3) yes F3 P3 F1 88.5(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.383(7) yes C1 C10 1.412(7) yes C1 H11 0.950 no C2 C3 1.411(8) yes C2 H21 0.950 no C3 C4 1.440(8) yes C3 C8 1.400(7) yes C4 C5 1.364(9) yes C4 H41 0.950 no C5 C6 1.397(9) yes C5 H51 0.950 no C6 C7 1.373(7) yes C6 H61 0.950 no C7 C8 1.406(7) yes C7 H71 0.950 no C8 C9 1.460(7) yes C9 C10 1.352(6) yes C9 H91 0.950 no C10 C11 1.506(6) yes C11 C12 1.387(6) yes C11 N1 1.337(5) yes C12 C13 1.383(7) yes C12 H121 0.950 no C13 C14 1.379(6) yes C13 H131 0.950 no C14 C15 1.392(6) yes C14 H141 0.950 no C15 C16 1.479(6) yes C15 Cu1 2.870(4) yes C15 N1 1.353(5) yes C16 C17 1.397(6) yes C16 N2 1.347(5) yes C17 C18 1.383(7) yes C17 H171 0.950 no C18 C19 1.388(7) yes C18 H181 0.950 no C19 C20 1.386(6) yes C19 H191 0.950 no C20 N2 1.340(6) yes C20 H201 0.950 no C21 C22 1.406(6) yes C21 C26 1.395(7) yes C21 P1 1.824(4) yes C22 C23 1.378(7) yes C22 H221 0.950 no C23 C24 1.376(9) yes C23 H231 0.950 no C24 C25 1.391(9) yes C24 H241 0.950 no C25 C26 1.384(7) yes C25 H251 0.950 no C26 H261 0.950 no C27 C28 1.386(6) yes C27 C32 1.416(6) yes C27 P1 1.817(4) yes C28 C29 1.393(7) yes C28 H281 0.950 no C29 C30 1.375(8) yes C29 H291 0.950 no C30 C31 1.369(8) yes C30 H301 0.950 no C31 C32 1.400(7) yes C31 H311 0.950 no C32 H321 0.950 no C33 C34 1.404(6) yes C33 C38 1.383(6) yes C33 P1 1.826(4) yes C34 C35 1.390(6) yes C34 H341 0.950 no C35 C36 1.404(7) yes C35 H351 0.950 no C36 C37 1.379(6) yes C36 H361 0.950 no C37 C38 1.397(5) yes C37 C39 1.529(6) yes C38 O1 1.386(5) yes C39 C40 1.558(6) yes C39 C41 1.532(5) yes C39 C42 1.521(6) yes C40 H401 0.950 no C40 H402 0.950 no C40 H403 0.950 no C41 H411 0.950 no C41 H412 0.950 no C41 H413 0.950 no C42 C43 1.401(6) yes C42 C47 1.390(5) yes C43 C44 1.393(6) yes C43 H431 0.950 no C44 C45 1.387(6) yes C44 H441 0.950 no C45 C46 1.386(6) yes C45 H451 0.950 no C46 C47 1.406(6) yes C46 P2 1.825(4) yes C47 O1 1.391(5) yes C48 C49 1.389(6) yes C48 C53 1.384(6) yes C48 P2 1.832(4) yes C49 C50 1.374(7) yes C49 H491 0.950 no C50 C51 1.360(8) yes C50 H501 0.950 no C51 C52 1.373(7) yes C51 H511 0.950 no C52 C53 1.403(6) yes C52 H521 0.950 no C53 H531 0.950 no C54 C55 1.379(6) yes C54 C59 1.393(6) yes C54 P2 1.840(4) yes C55 C56 1.378(8) yes C55 H551 0.950 no C56 C57 1.388(9) yes C56 H561 0.950 no C57 C58 1.361(8) yes C57 H571 0.950 no C58 C59 1.382(6) yes C58 H581 0.950 no C59 H591 0.950 no Cu1 P2 2.2453(10) yes Cu1 P1 2.3101(11) yes Cu1 N2 2.085(4) yes Cu1 N1 2.143(3) yes P3 F5 1.565(4) yes P3 F6 1.572(4) yes P3 F4 1.645(4) yes P3 F2 1.620(4) yes P3 F3 1.638(4) yes P3 F1 1.512(4) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C57 H571 C44 2_444 167 0.95 2.52 3.452(7) yes loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag 0 4 0 x -4 1 -2 x 4 1 2 x