#------------------------------------------------------------------------------ #$Date: 2017-04-25 05:04:00 +0300 (Tue, 25 Apr 2017) $ #$Revision: 195738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042763.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_7042763 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_compound_source 'Fabian Brunner' _chemical_formula_moiety 'C59 H48 Cu1 F6 N2 O2 P3' _chemical_formula_sum 'C59 H48 Cu F6 N2 O2 P3' _chemical_formula_weight 1087.50 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2016-04-25 _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 99.249(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.2781(11) _cell_length_b 14.7143(8) _cell_length_c 15.4481(7) _cell_measurement_reflns_used 3701 _cell_measurement_temperature 123 _cell_measurement_theta_max 68 _cell_measurement_theta_min 37 _cell_volume 4998.2(4) _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 0.995 _diffrn_measured_fraction_theta_max 0.974 _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 0.055 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -27 _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 52879 _diffrn_reflns_theta_full 68.000 _diffrn_reflns_theta_max 70.474 _diffrn_reflns_theta_min 3.614 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.112 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2240 _exptl_crystal_recrystallization_method ; Acetone / Et2O ; _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.05 _refine_diff_density_min -0.99 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8433 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 661 _refine_ls_number_reflns 9232 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.0011952 _refine_ls_shift/su_mean 0.0000570 _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: 2.44 2.72 0.445 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1067 _refine_ls_wR_factor_gt 0.0866 _refine_ls_wR_factor_ref 0.1067 _reflns_limit_h_max 26 _reflns_limit_h_min -27 _reflns_limit_k_max 17 _reflns_limit_k_min 0 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 7470 _reflns_number_total 9320 _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 0.0572 _oxford_refine_ls_scale 0.082034(13) _oxford_reflns_number_all 9232 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 'mono in P2(1)/c' _iucr_refine_instructions_details ; # # Punched on 25/04/16 at 15:22:49 # #LIST 12 BLOCK SCALE X'S U'S RIDE C ( 1,X'S) H ( 11,X'S) RIDE C ( 2,X'S) H ( 21,X'S) RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 10,X'S) H ( 101,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 ( 16,X'S) H ( 161,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 ( 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 ( 37,X'S) H ( 371,X'S) RIDE C ( 40,X'S) H ( 401,X'S) RIDE C ( 41,X'S) H ( 411,X'S) RIDE C ( 42,X'S) H ( 421,X'S) RIDE C ( 43,X'S) H ( 431,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 47,X'S) H ( 471,X'S) RIDE C ( 48,X'S) H ( 481,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE C ( 52,X'S) H ( 521,X'S) RIDE C ( 53,X'S) H ( 531,X'S) RIDE C ( 54,X'S) H ( 541,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) H ( 572,X'S) H ( 573,X'S) RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S) H ( 593,X'S) END # # Punched on 25/04/16 at 15:22:49 # #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 BRF051_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_cell_volume 4998.1(4) _cod_original_sg_symbol_H-M 'P 21/c ' _cod_original_formula_sum 'C59 H48 Cu1 F6 N2 O2 P3' _cod_database_code 7042763 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn Cu1 Cu 0.746137(17) 0.48683(3) 0.51564(2) 0.0150 1.0000 Uani . P1 P 0.72142(3) 0.59758(5) 0.60497(4) 0.0146 1.0000 Uani . P2 P 0.84688(3) 0.48759(4) 0.50647(4) 0.0141 1.0000 Uani . P3 P 0.5000 1.0000 0.5000 0.0235 1.0000 Uani S P4 P 1.0000 1.0000 0.5000 0.0217 1.0000 Uani S F1 F 0.48374(13) 0.9921(2) 0.39681(15) 0.0645 1.0000 Uani . F2 F 0.52068(9) 0.89667(14) 0.50533(18) 0.0511 1.0000 Uani . F3 F 0.56729(8) 1.03052(14) 0.49106(16) 0.0426 1.0000 Uani . F4 F 1.03628(8) 0.92176(12) 0.55922(12) 0.0309 1.0000 Uani . F5 F 0.93681(8) 0.95500(13) 0.51327(12) 0.0323 1.0000 Uani . F6 F 1.00080(9) 0.93989(12) 0.41423(12) 0.0328 1.0000 Uani . O1 O 0.79622(8) 0.66982(12) 0.47679(12) 0.0161 1.0000 Uani . O2 O 0.52630(11) 0.25057(19) 0.21627(16) 0.0419 1.0000 Uani . N1 N 0.68217(10) 0.38071(15) 0.50897(15) 0.0170 1.0000 Uani . N2 N 0.70280(11) 0.50048(16) 0.38520(15) 0.0181 1.0000 Uani . C1 C 0.80664(17) 0.3353(2) 0.9185(2) 0.0332 1.0000 Uani . C2 C 0.77911(19) 0.3528(2) 0.9894(2) 0.0395 1.0000 Uani . C3 C 0.71610(19) 0.3711(2) 0.9786(2) 0.0381 1.0000 Uani . C4 C 0.68155(17) 0.3714(2) 0.8976(2) 0.0310 1.0000 Uani . C5 C 0.70882(14) 0.35360(19) 0.82210(19) 0.0223 1.0000 Uani . C6 C 0.77181(14) 0.33443(19) 0.83317(19) 0.0236 1.0000 Uani . C7 C 0.79888(14) 0.31741(19) 0.7577(2) 0.0232 1.0000 Uani . C8 C 0.76561(14) 0.32067(19) 0.67538(19) 0.0216 1.0000 Uani . C9 C 0.70251(13) 0.33880(18) 0.66410(18) 0.0194 1.0000 Uani . C10 C 0.67486(14) 0.35393(19) 0.73665(19) 0.0215 1.0000 Uani . C11 C 0.66436(13) 0.33448(18) 0.57619(18) 0.0190 1.0000 Uani . C12 C 0.61197(14) 0.2813(2) 0.5650(2) 0.0243 1.0000 Uani . C13 C 0.57723(15) 0.2742(2) 0.4841(2) 0.0281 1.0000 Uani . C14 C 0.59429(14) 0.3220(2) 0.4145(2) 0.0248 1.0000 Uani . C15 C 0.66402(13) 0.43236(19) 0.35848(18) 0.0196 1.0000 Uani . C16 C 0.64039(14) 0.4182(2) 0.27069(19) 0.0267 1.0000 Uani . C17 C 0.65761(15) 0.4764(2) 0.20892(19) 0.0288 1.0000 Uani . C18 C 0.69694(14) 0.5475(2) 0.23607(19) 0.0265 1.0000 Uani . C19 C 0.71847(13) 0.5565(2) 0.32442(18) 0.0216 1.0000 Uani . C20 C 0.64653(12) 0.37465(19) 0.42945(17) 0.0180 1.0000 Uani . C21 C 0.65073(13) 0.58127(19) 0.64882(18) 0.0181 1.0000 Uani . C22 C 0.59975(13) 0.5502(2) 0.59141(18) 0.0226 1.0000 Uani . C23 C 0.54578(13) 0.5328(2) 0.6220(2) 0.0272 1.0000 Uani . C24 C 0.54152(14) 0.5444(2) 0.7097(2) 0.0279 1.0000 Uani . C25 C 0.59191(14) 0.5747(2) 0.7670(2) 0.0273 1.0000 Uani . C26 C 0.64571(13) 0.5936(2) 0.73636(19) 0.0219 1.0000 Uani . C27 C 0.77795(12) 0.62648(18) 0.70006(17) 0.0162 1.0000 Uani . C28 C 0.80374(13) 0.55487(19) 0.75230(18) 0.0203 1.0000 Uani . C29 C 0.85100(14) 0.5702(2) 0.82028(19) 0.0248 1.0000 Uani . C30 C 0.87363(13) 0.6571(2) 0.83657(19) 0.0251 1.0000 Uani . C31 C 0.84762(14) 0.7290(2) 0.78615(19) 0.0260 1.0000 Uani . C32 C 0.79994(13) 0.7138(2) 0.71833(18) 0.0207 1.0000 Uani . C33 C 0.71119(12) 0.70642(18) 0.54780(16) 0.0161 1.0000 Uani . C34 C 0.66502(13) 0.7680(2) 0.55952(18) 0.0218 1.0000 Uani . C35 C 0.66066(14) 0.8516(2) 0.51829(19) 0.0239 1.0000 Uani . C36 C 0.70154(14) 0.8747(2) 0.46313(19) 0.0233 1.0000 Uani . C37 C 0.74654(14) 0.8141(2) 0.44869(18) 0.0227 1.0000 Uani . C38 C 0.75144(12) 0.73175(18) 0.49210(17) 0.0171 1.0000 Uani . C39 C 0.85366(12) 0.67602(19) 0.52779(17) 0.0163 1.0000 Uani . C40 C 0.87966(12) 0.75778(19) 0.55615(18) 0.0185 1.0000 Uani . C41 C 0.93772(14) 0.7592(2) 0.60418(18) 0.0230 1.0000 Uani . C42 C 0.96936(13) 0.6792(2) 0.62213(18) 0.0216 1.0000 Uani . C43 C 0.94363(13) 0.5975(2) 0.59252(18) 0.0204 1.0000 Uani . C44 C 0.88441(12) 0.59360(18) 0.54497(17) 0.0170 1.0000 Uani . C45 C 0.86295(12) 0.47931(18) 0.39389(17) 0.0166 1.0000 Uani . C46 C 0.82988(14) 0.41670(19) 0.33730(19) 0.0222 1.0000 Uani . C47 C 0.84074(15) 0.4076(2) 0.2522(2) 0.0269 1.0000 Uani . C48 C 0.88454(15) 0.4601(2) 0.22159(19) 0.0276 1.0000 Uani . C49 C 0.91747(14) 0.5225(2) 0.2771(2) 0.0274 1.0000 Uani . C50 C 0.90701(13) 0.5320(2) 0.36289(19) 0.0220 1.0000 Uani . C51 C 0.89779(13) 0.40200(18) 0.56453(18) 0.0181 1.0000 Uani . C52 C 0.92350(14) 0.3341(2) 0.52068(19) 0.0250 1.0000 Uani . C53 C 0.95972(15) 0.2673(2) 0.5667(2) 0.0297 1.0000 Uani . C54 C 0.97039(14) 0.2686(2) 0.6572(2) 0.0279 1.0000 Uani . C55 C 0.94524(13) 0.3367(2) 0.70209(19) 0.0250 1.0000 Uani . C56 C 0.90846(13) 0.4025(2) 0.65596(19) 0.0231 1.0000 Uani . C57 C 0.44385(19) 0.1816(4) 0.1243(3) 0.0567 1.0000 Uani . C58 C 0.47764(14) 0.2125(2) 0.2102(2) 0.0274 1.0000 Uani . C59 C 0.44820(19) 0.1947(3) 0.2884(3) 0.0484 1.0000 Uani . H11 H 0.8490 0.3227 0.9264 0.0402 1.0000 Uiso R H21 H 0.8023 0.3537 1.0466 0.0475 1.0000 Uiso R H31 H 0.6975 0.3827 1.0288 0.0473 1.0000 Uiso R H41 H 0.6392 0.3836 0.8909 0.0386 1.0000 Uiso R H71 H 0.8410 0.3037 0.7647 0.0286 1.0000 Uiso R H81 H 0.7848 0.3103 0.6256 0.0274 1.0000 Uiso R H101 H 0.6322 0.3641 0.7292 0.0269 1.0000 Uiso R H121 H 0.6006 0.2500 0.6137 0.0288 1.0000 Uiso R H131 H 0.5417 0.2374 0.4754 0.0364 1.0000 Uiso R H141 H 0.5706 0.3187 0.3577 0.0315 1.0000 Uiso R H161 H 0.6130 0.3697 0.2535 0.0342 1.0000 Uiso R H171 H 0.6425 0.4678 0.1484 0.0347 1.0000 Uiso R H181 H 0.7085 0.5891 0.1947 0.0301 1.0000 Uiso R H191 H 0.7459 0.6048 0.3428 0.0281 1.0000 Uiso R H221 H 0.6026 0.5412 0.5313 0.0278 1.0000 Uiso R H231 H 0.5113 0.5128 0.5822 0.0346 1.0000 Uiso R H241 H 0.5046 0.5315 0.7307 0.0358 1.0000 Uiso R H251 H 0.5898 0.5818 0.8275 0.0333 1.0000 Uiso R H261 H 0.6794 0.6169 0.7756 0.0262 1.0000 Uiso R H281 H 0.7883 0.4951 0.7408 0.0261 1.0000 Uiso R H291 H 0.8680 0.5211 0.8560 0.0335 1.0000 Uiso R H301 H 0.9069 0.6674 0.8822 0.0317 1.0000 Uiso R H311 H 0.8628 0.7889 0.7975 0.0319 1.0000 Uiso R H321 H 0.7819 0.7634 0.6844 0.0263 1.0000 Uiso R H341 H 0.6358 0.7512 0.5951 0.0276 1.0000 Uiso R H351 H 0.6302 0.8936 0.5286 0.0296 1.0000 Uiso R H361 H 0.6983 0.9320 0.4345 0.0266 1.0000 Uiso R H371 H 0.7740 0.8290 0.4097 0.0281 1.0000 Uiso R H401 H 0.8577 0.8127 0.5428 0.0213 1.0000 Uiso R H411 H 0.9559 0.8153 0.6243 0.0276 1.0000 Uiso R H421 H 1.0091 0.6803 0.6555 0.0247 1.0000 Uiso R H431 H 0.9664 0.5431 0.6044 0.0256 1.0000 Uiso R H461 H 0.8001 0.3799 0.3580 0.0257 1.0000 Uiso R H471 H 0.8177 0.3651 0.2141 0.0329 1.0000 Uiso R H481 H 0.8919 0.4533 0.1631 0.0361 1.0000 Uiso R H491 H 0.9474 0.5589 0.2564 0.0299 1.0000 Uiso R H501 H 0.9302 0.5742 0.4011 0.0271 1.0000 Uiso R H521 H 0.9161 0.3328 0.4584 0.0315 1.0000 Uiso R H531 H 0.9772 0.2212 0.5355 0.0363 1.0000 Uiso R H541 H 0.9943 0.2221 0.6886 0.0331 1.0000 Uiso R H551 H 0.9540 0.3392 0.7643 0.0317 1.0000 Uiso R H561 H 0.8901 0.4478 0.6869 0.0291 1.0000 Uiso R H571 H 0.4070 0.1531 0.1330 0.0710 1.0000 Uiso R H572 H 0.4680 0.1395 0.0984 0.0710 1.0000 Uiso R H573 H 0.4349 0.2325 0.0866 0.0710 1.0000 Uiso R H591 H 0.4734 0.2168 0.3395 0.0606 1.0000 Uiso R H592 H 0.4423 0.1312 0.2940 0.0606 1.0000 Uiso R H593 H 0.4100 0.2247 0.2815 0.0606 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 Cu1 0.0161(2) 0.0155(2) 0.01361(19) -0.00073(14) 0.00310(15) -0.00060(15) P1 0.0172(3) 0.0148(3) 0.0123(3) 0.0000(2) 0.0039(2) 0.0000(3) P2 0.0147(3) 0.0132(3) 0.0148(3) -0.0006(2) 0.0034(2) 0.0013(2) P3 0.0185(5) 0.0232(5) 0.0294(6) 0.0072(4) 0.0060(4) 0.0026(4) P4 0.0234(5) 0.0162(5) 0.0242(5) 0.0006(4) 0.0001(4) -0.0015(4) F1 0.0692(17) 0.087(2) 0.0360(13) 0.0050(13) 0.0038(12) -0.0077(15) F2 0.0288(11) 0.0277(11) 0.1004(19) 0.0105(11) 0.0214(11) 0.0030(9) F3 0.0224(10) 0.0325(10) 0.0760(15) 0.0127(10) 0.0175(10) 0.0016(8) F4 0.0325(10) 0.0222(9) 0.0350(10) 0.0046(8) -0.0039(8) 0.0025(8) F5 0.0251(9) 0.0318(10) 0.0389(10) 0.0040(8) 0.0018(8) -0.0088(8) F6 0.0414(11) 0.0262(9) 0.0301(10) -0.0053(8) 0.0035(8) 0.0003(8) O1 0.0143(9) 0.0148(9) 0.0192(9) -0.0007(7) 0.0027(7) 0.0030(7) O2 0.0309(13) 0.0598(17) 0.0375(13) -0.0129(12) 0.0132(10) -0.0089(12) N1 0.0193(11) 0.0146(11) 0.0181(11) -0.0013(9) 0.0057(9) 0.0014(9) N2 0.0197(12) 0.0193(12) 0.0153(11) 0.0004(9) 0.0026(9) 0.0015(9) C1 0.043(2) 0.0260(16) 0.0280(16) 0.0055(13) -0.0015(14) -0.0049(14) C2 0.062(2) 0.0344(19) 0.0192(15) 0.0059(14) -0.0014(15) -0.0110(17) C3 0.068(3) 0.0278(17) 0.0210(16) -0.0010(13) 0.0150(16) -0.0112(17) C4 0.045(2) 0.0245(16) 0.0264(16) 0.0002(13) 0.0145(14) -0.0020(14) C5 0.0324(16) 0.0154(13) 0.0205(14) 0.0022(11) 0.0086(12) -0.0010(12) C6 0.0325(17) 0.0161(14) 0.0216(14) 0.0061(11) 0.0032(12) -0.0017(12) C7 0.0243(15) 0.0175(14) 0.0283(15) 0.0045(12) 0.0058(12) 0.0006(11) C8 0.0280(15) 0.0170(14) 0.0216(14) 0.0008(11) 0.0093(12) 0.0010(11) C9 0.0258(15) 0.0142(13) 0.0190(14) 0.0025(10) 0.0060(11) 0.0000(11) C10 0.0245(15) 0.0166(14) 0.0251(15) 0.0010(11) 0.0095(12) -0.0003(11) C11 0.0234(14) 0.0154(13) 0.0187(13) -0.0007(10) 0.0051(11) 0.0014(11) C12 0.0269(16) 0.0223(15) 0.0262(15) 0.0012(12) 0.0112(12) -0.0062(12) C13 0.0299(17) 0.0248(16) 0.0300(16) -0.0040(13) 0.0061(13) -0.0091(13) C14 0.0270(15) 0.0242(15) 0.0227(14) -0.0051(12) 0.0019(12) -0.0030(12) C15 0.0201(14) 0.0200(14) 0.0183(13) -0.0011(11) 0.0018(11) 0.0006(11) C16 0.0284(16) 0.0310(17) 0.0204(15) -0.0027(12) 0.0029(12) -0.0042(13) C17 0.0317(17) 0.0374(18) 0.0156(14) 0.0007(13) -0.0015(12) -0.0013(14) C18 0.0292(16) 0.0312(17) 0.0185(14) 0.0056(12) 0.0022(12) -0.0009(13) C19 0.0210(14) 0.0228(14) 0.0204(14) 0.0033(11) 0.0012(11) 0.0032(12) C20 0.0181(13) 0.0189(14) 0.0171(13) -0.0028(11) 0.0031(10) 0.0005(11) C21 0.0200(13) 0.0176(13) 0.0173(13) 0.0017(10) 0.0051(11) -0.0015(11) C22 0.0231(14) 0.0274(16) 0.0173(13) -0.0013(12) 0.0036(11) 0.0002(12) C23 0.0130(13) 0.0395(18) 0.0283(16) -0.0006(14) 0.0006(12) -0.0011(12) C24 0.0209(15) 0.0355(18) 0.0289(16) 0.0024(13) 0.0086(12) 0.0000(13) C25 0.0299(16) 0.0331(17) 0.0211(14) 0.0015(13) 0.0102(12) -0.0005(13) C26 0.0177(14) 0.0293(15) 0.0193(14) -0.0030(12) 0.0044(11) -0.0010(12) C27 0.0177(13) 0.0188(13) 0.0132(12) 0.0000(10) 0.0054(10) 0.0000(11) C28 0.0241(14) 0.0181(14) 0.0187(13) -0.0034(11) 0.0032(11) 0.0021(11) C29 0.0277(15) 0.0257(15) 0.0208(14) -0.0017(12) 0.0031(12) 0.0055(12) C30 0.0219(15) 0.0363(17) 0.0164(13) -0.0035(12) 0.0016(11) 0.0012(13) C31 0.0316(16) 0.0257(16) 0.0213(14) -0.0021(12) 0.0060(12) -0.0071(13) C32 0.0253(15) 0.0191(14) 0.0182(13) 0.0019(11) 0.0053(11) -0.0018(11) C33 0.0202(13) 0.0159(13) 0.0119(12) 0.0000(10) 0.0014(10) 0.0025(11) C34 0.0227(14) 0.0252(15) 0.0177(13) -0.0024(11) 0.0040(11) 0.0047(12) C35 0.0251(15) 0.0232(15) 0.0227(14) -0.0051(12) 0.0013(12) 0.0067(12) C36 0.0294(16) 0.0184(14) 0.0206(14) 0.0025(11) -0.0002(12) 0.0064(12) C37 0.0289(15) 0.0205(14) 0.0191(14) 0.0024(11) 0.0056(12) 0.0027(12) C38 0.0178(13) 0.0169(13) 0.0159(12) -0.0024(10) 0.0010(10) 0.0026(10) C39 0.0166(13) 0.0184(13) 0.0152(12) 0.0024(10) 0.0059(10) 0.0002(10) C40 0.0194(14) 0.0163(13) 0.0205(13) 0.0014(11) 0.0046(11) 0.0007(11) C41 0.0295(16) 0.0198(14) 0.0198(14) -0.0042(11) 0.0042(12) -0.0056(12) C42 0.0165(13) 0.0276(15) 0.0203(14) -0.0024(12) 0.0020(11) -0.0053(11) C43 0.0205(14) 0.0209(14) 0.0200(14) -0.0015(11) 0.0039(11) 0.0008(11) C44 0.0177(13) 0.0178(13) 0.0173(13) -0.0022(10) 0.0080(10) -0.0019(10) C45 0.0190(13) 0.0153(13) 0.0161(13) 0.0025(10) 0.0045(10) 0.0035(10) C46 0.0257(15) 0.0195(14) 0.0228(14) -0.0002(11) 0.0084(12) -0.0004(12) C47 0.0353(17) 0.0242(15) 0.0211(15) -0.0044(12) 0.0047(13) -0.0017(13) C48 0.0352(17) 0.0319(17) 0.0177(14) 0.0017(12) 0.0099(12) 0.0035(14) C49 0.0277(16) 0.0305(17) 0.0251(15) 0.0038(13) 0.0077(13) -0.0036(13) C50 0.0238(15) 0.0208(14) 0.0216(14) 0.0012(11) 0.0044(11) -0.0035(12) C51 0.0207(14) 0.0150(13) 0.0200(13) 0.0016(10) 0.0080(11) -0.0025(11) C52 0.0368(17) 0.0207(15) 0.0181(14) -0.0009(11) 0.0065(12) 0.0049(13) C53 0.0378(18) 0.0231(16) 0.0294(16) 0.0018(13) 0.0088(14) 0.0133(13) C54 0.0294(16) 0.0234(15) 0.0318(16) 0.0101(13) 0.0078(13) 0.0074(13) C55 0.0248(15) 0.0303(16) 0.0203(14) 0.0059(12) 0.0053(12) 0.0013(13) C56 0.0245(15) 0.0245(15) 0.0215(14) 0.0001(12) 0.0075(11) 0.0066(12) C57 0.045(2) 0.088(3) 0.034(2) -0.012(2) -0.0036(17) -0.004(2) C58 0.0259(16) 0.0289(16) 0.0269(15) -0.0027(13) 0.0027(12) 0.0054(13) C59 0.052(2) 0.056(3) 0.040(2) 0.0020(19) 0.0158(18) -0.015(2) 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_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Cu1 P2 . 112.01(3) yes P1 . Cu1 N1 . 109.59(6) yes P2 . Cu1 N1 . 131.94(6) yes P1 . Cu1 N2 . 113.42(7) yes P2 . Cu1 N2 . 104.26(7) yes N1 . Cu1 N2 . 79.68(9) yes Cu1 . P1 C21 . 116.15(9) yes Cu1 . P1 C27 . 117.08(9) yes C21 . P1 C27 . 104.86(12) yes Cu1 . P1 C33 . 111.16(9) yes C21 . P1 C33 . 104.27(13) yes C27 . P1 C33 . 101.62(12) yes Cu1 . P2 C44 . 112.93(9) yes Cu1 . P2 C45 . 113.83(9) yes C44 . P2 C45 . 102.52(12) yes Cu1 . P2 C51 . 120.44(9) yes C44 . P2 C51 . 102.31(13) yes C45 . P2 C51 . 102.65(12) yes F3 2_676 P3 F2 2_676 90.30(10) yes F3 2_676 P3 F1 2_676 89.98(13) yes F2 2_676 P3 F1 2_676 89.96(15) yes F3 2_676 P3 F1 . 90.02(13) yes F2 2_676 P3 F1 . 90.04(15) yes F1 2_676 P3 F1 . 179.993 yes F3 2_676 P3 F2 . 89.70(10) yes F2 2_676 P3 F2 . 179.993 yes F1 2_676 P3 F2 . 90.04(15) yes F1 . P3 F2 . 89.96(15) yes F3 2_676 P3 F3 . 179.993 yes F2 2_676 P3 F3 . 89.70(10) yes F1 2_676 P3 F3 . 90.02(13) yes F1 . P3 F3 . 89.98(13) yes F2 . P3 F3 . 90.30(10) yes F4 2_776 P4 F5 2_776 90.17(9) yes F4 2_776 P4 F6 2_776 90.23(9) yes F5 2_776 P4 F6 2_776 90.26(10) yes F4 2_776 P4 F4 . 179.993 yes F5 2_776 P4 F4 . 89.83(9) yes F6 2_776 P4 F4 . 89.77(9) yes F4 2_776 P4 F5 . 89.83(9) yes F5 2_776 P4 F5 . 179.993 yes F6 2_776 P4 F5 . 89.74(10) yes F4 . P4 F5 . 90.17(9) yes F4 2_776 P4 F6 . 89.77(9) yes F5 2_776 P4 F6 . 89.74(10) yes F6 2_776 P4 F6 . 179.993 yes F4 . P4 F6 . 90.23(9) yes F5 . P4 F6 . 90.26(10) yes C38 . O1 C39 . 118.5(2) yes Cu1 . N1 C11 . 127.96(19) yes Cu1 . N1 C20 . 112.75(18) yes C11 . N1 C20 . 117.5(2) yes Cu1 . N2 C15 . 113.40(18) yes Cu1 . N2 C19 . 126.95(19) yes C15 . N2 C19 . 118.1(2) yes C2 . C1 C6 . 119.9(3) yes C2 . C1 H11 . 119.9 no C6 . C1 H11 . 120.1 no C1 . C2 C3 . 120.5(3) yes C1 . C2 H21 . 120.1 no C3 . C2 H21 . 119.3 no C2 . C3 C4 . 120.9(3) yes C2 . C3 H31 . 119.5 no C4 . C3 H31 . 119.6 no C3 . C4 C5 . 120.1(3) yes C3 . C4 H41 . 120.4 no C5 . C4 H41 . 119.6 no C4 . C5 C6 . 118.9(3) yes C4 . C5 C10 . 122.0(3) yes C6 . C5 C10 . 119.1(3) yes C1 . C6 C5 . 119.6(3) yes C1 . C6 C7 . 121.6(3) yes C5 . C6 C7 . 118.7(3) yes C6 . C7 C8 . 121.4(3) yes C6 . C7 H71 . 119.2 no C8 . C7 H71 . 119.5 no C7 . C8 C9 . 120.1(3) yes C7 . C8 H81 . 120.0 no C9 . C8 H81 . 119.9 no C8 . C9 C10 . 119.6(3) yes C8 . C9 C11 . 121.1(2) yes C10 . C9 C11 . 119.0(3) yes C5 . C10 C9 . 121.1(3) yes C5 . C10 H101 . 119.3 no C9 . C10 H101 . 119.6 no C9 . C11 N1 . 119.0(2) yes C9 . C11 C12 . 118.9(3) yes N1 . C11 C12 . 122.1(3) yes C11 . C12 C13 . 119.8(3) yes C11 . C12 H121 . 120.0 no C13 . C12 H121 . 120.2 no C12 . C13 C14 . 119.0(3) yes C12 . C13 H131 . 120.7 no C14 . C13 H131 . 120.3 no C13 . C14 C20 . 118.8(3) yes C13 . C14 H141 . 120.6 no C20 . C14 H141 . 120.6 no N2 . C15 C16 . 122.4(3) yes N2 . C15 C20 . 115.5(2) yes C16 . C15 C20 . 122.1(3) yes C15 . C16 C17 . 118.5(3) yes C15 . C16 H161 . 120.7 no C17 . C16 H161 . 120.7 no C16 . C17 C18 . 119.4(3) yes C16 . C17 H171 . 120.2 no C18 . C17 H171 . 120.3 no C17 . C18 C19 . 118.4(3) yes C17 . C18 H181 . 120.6 no C19 . C18 H181 . 121.0 no C18 . C19 N2 . 123.1(3) yes C18 . C19 H191 . 118.3 no N2 . C19 H191 . 118.6 no C15 . C20 C14 . 120.6(2) yes C15 . C20 N1 . 116.5(2) yes C14 . C20 N1 . 122.8(3) yes P1 . C21 C22 . 117.9(2) yes P1 . C21 C26 . 123.6(2) yes C22 . C21 C26 . 118.4(3) yes C21 . C22 C23 . 120.3(3) yes C21 . C22 H221 . 119.3 no C23 . C22 H221 . 120.4 no C22 . C23 C24 . 120.8(3) yes C22 . C23 H231 . 119.4 no C24 . C23 H231 . 119.8 no C23 . C24 C25 . 119.3(3) yes C23 . C24 H241 . 120.6 no C25 . C24 H241 . 120.1 no C24 . C25 C26 . 120.2(3) yes C24 . C25 H251 . 120.0 no C26 . C25 H251 . 119.8 no C21 . C26 C25 . 121.1(3) yes C21 . C26 H261 . 119.4 no C25 . C26 H261 . 119.5 no P1 . C27 C28 . 117.2(2) yes P1 . C27 C32 . 123.7(2) yes C28 . C27 C32 . 118.9(3) yes C27 . C28 C29 . 120.6(3) yes C27 . C28 H281 . 119.2 no C29 . C28 H281 . 120.2 no C28 . C29 C30 . 120.0(3) yes C28 . C29 H291 . 120.1 no C30 . C29 H291 . 119.9 no C29 . C30 C31 . 119.8(3) yes C29 . C30 H301 . 120.1 no C31 . C30 H301 . 120.2 no C30 . C31 C32 . 120.2(3) yes C30 . C31 H311 . 120.0 no C32 . C31 H311 . 119.8 no C27 . C32 C31 . 120.4(3) yes C27 . C32 H321 . 119.6 no C31 . C32 H321 . 119.9 no P1 . C33 C34 . 122.7(2) yes P1 . C33 C38 . 119.5(2) yes C34 . C33 C38 . 117.8(2) yes C33 . C34 C35 . 120.9(3) yes C33 . C34 H341 . 119.4 no C35 . C34 H341 . 119.7 no C34 . C35 C36 . 119.8(3) yes C34 . C35 H351 . 120.1 no C36 . C35 H351 . 120.0 no C35 . C36 C37 . 120.3(3) yes C35 . C36 H361 . 119.8 no C37 . C36 H361 . 119.9 no C36 . C37 C38 . 119.3(3) yes C36 . C37 H371 . 120.6 no C38 . C37 H371 . 120.2 no O1 . C38 C33 . 118.6(2) yes O1 . C38 C37 . 119.5(2) yes C33 . C38 C37 . 121.8(3) yes O1 . C39 C40 . 122.6(2) yes O1 . C39 C44 . 115.3(2) yes C40 . C39 C44 . 122.0(2) yes C39 . C40 C41 . 119.5(3) yes C39 . C40 H401 . 119.9 no C41 . C40 H401 . 120.6 no C40 . C41 C42 . 119.9(3) yes C40 . C41 H411 . 120.1 no C42 . C41 H411 . 119.9 no C41 . C42 C43 . 120.4(3) yes C41 . C42 H421 . 119.7 no C43 . C42 H421 . 119.8 no C42 . C43 C44 . 121.0(3) yes C42 . C43 H431 . 119.4 no C44 . C43 H431 . 119.6 no P2 . C44 C43 . 123.3(2) yes P2 . C44 C39 . 119.7(2) yes C43 . C44 C39 . 117.0(2) yes P2 . C45 C46 . 118.3(2) yes P2 . C45 C50 . 122.9(2) yes C46 . C45 C50 . 118.8(3) yes C45 . C46 C47 . 120.3(3) yes C45 . C46 H461 . 119.5 no C47 . C46 H461 . 120.2 no C46 . C47 C48 . 120.8(3) yes C46 . C47 H471 . 119.5 no C48 . C47 H471 . 119.7 no C47 . C48 C49 . 119.4(3) yes C47 . C48 H481 . 120.3 no C49 . C48 H481 . 120.3 no C48 . C49 C50 . 120.3(3) yes C48 . C49 H491 . 119.7 no C50 . C49 H491 . 120.0 no C45 . C50 C49 . 120.5(3) yes C45 . C50 H501 . 119.5 no C49 . C50 H501 . 120.0 no P2 . C51 C52 . 122.0(2) yes P2 . C51 C56 . 119.0(2) yes C52 . C51 C56 . 118.9(3) yes C51 . C52 C53 . 120.8(3) yes C51 . C52 H521 . 119.5 no C53 . C52 H521 . 119.6 no C52 . C53 C54 . 119.9(3) yes C52 . C53 H531 . 119.8 no C54 . C53 H531 . 120.3 no C53 . C54 C55 . 119.9(3) yes C53 . C54 H541 . 119.9 no C55 . C54 H541 . 120.3 no C54 . C55 C56 . 120.0(3) yes C54 . C55 H551 . 120.0 no C56 . C55 H551 . 120.0 no C51 . C56 C55 . 120.5(3) yes C51 . C56 H561 . 119.7 no C55 . C56 H561 . 119.8 no C58 . C57 H571 . 109.5 no C58 . C57 H572 . 109.6 no H571 . C57 H572 . 109.5 no C58 . C57 H573 . 109.3 no H571 . C57 H573 . 109.5 no H572 . C57 H573 . 109.5 no C57 . C58 O2 . 122.0(3) yes C57 . C58 C59 . 116.4(3) yes O2 . C58 C59 . 121.6(3) yes C58 . C59 H591 . 109.6 no C58 . C59 H592 . 109.4 no H591 . C59 H592 . 109.5 no C58 . C59 H593 . 109.3 no H591 . C59 H593 . 109.5 no H592 . C59 H593 . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 P1 . 2.2600(8) yes Cu1 P2 . 2.2716(8) yes Cu1 N1 . 2.105(2) yes Cu1 N2 . 2.099(2) yes P1 C21 . 1.828(3) yes P1 C27 . 1.825(3) yes P1 C33 . 1.825(3) yes P2 C44 . 1.824(3) yes P2 C45 . 1.835(3) yes P2 C51 . 1.830(3) yes P3 F3 2_676 1.5921(18) yes P3 F2 2_676 1.587(2) yes P3 F1 2_676 1.581(2) yes P3 F1 . 1.581(2) yes P3 F2 . 1.587(2) yes P3 F3 . 1.5921(18) yes P4 F4 2_776 1.6055(17) yes P4 F5 2_776 1.5985(17) yes P4 F6 2_776 1.5955(18) yes P4 F4 . 1.6055(17) yes P4 F5 . 1.5985(17) yes P4 F6 . 1.5955(18) yes O1 C38 . 1.399(3) yes O1 C39 . 1.394(3) yes O2 C58 . 1.210(4) yes N1 C11 . 1.353(4) yes N1 C20 . 1.354(3) yes N2 C15 . 1.344(4) yes N2 C19 . 1.338(4) yes C1 C2 . 1.363(5) yes C1 C6 . 1.418(4) yes C1 H11 . 0.950 no C2 C3 . 1.413(6) yes C2 H21 . 0.950 no C3 C4 . 1.361(5) yes C3 H31 . 0.950 no C4 C5 . 1.423(4) yes C4 H41 . 0.950 no C5 C6 . 1.414(4) yes C5 C10 . 1.412(4) yes C6 C7 . 1.419(4) yes C7 C8 . 1.365(4) yes C7 H71 . 0.950 no C8 C9 . 1.414(4) yes C8 H81 . 0.950 no C9 C10 . 1.381(4) yes C9 C11 . 1.483(4) yes C10 H101 . 0.950 no C11 C12 . 1.392(4) yes C12 C13 . 1.365(4) yes C12 H121 . 0.950 no C13 C14 . 1.388(4) yes C13 H131 . 0.950 no C14 C20 . 1.386(4) yes C14 H141 . 0.950 no C15 C16 . 1.389(4) yes C15 C20 . 1.487(4) yes C16 C17 . 1.382(4) yes C16 H161 . 0.950 no C17 C18 . 1.385(4) yes C17 H171 . 0.950 no C18 C19 . 1.379(4) yes C18 H181 . 0.950 no C19 H191 . 0.950 no C21 C22 . 1.401(4) yes C21 C26 . 1.387(4) yes C22 C23 . 1.385(4) yes C22 H221 . 0.950 no C23 C24 . 1.383(4) yes C23 H231 . 0.950 no C24 C25 . 1.387(4) yes C24 H241 . 0.950 no C25 C26 . 1.386(4) yes C25 H251 . 0.950 no C26 H261 . 0.950 no C27 C28 . 1.394(4) yes C27 C32 . 1.387(4) yes C28 C29 . 1.381(4) yes C28 H281 . 0.950 no C29 C30 . 1.383(4) yes C29 H291 . 0.950 no C30 C31 . 1.384(4) yes C30 H301 . 0.950 no C31 C32 . 1.385(4) yes C31 H311 . 0.950 no C32 H321 . 0.950 no C33 C34 . 1.404(4) yes C33 C38 . 1.390(4) yes C34 C35 . 1.381(4) yes C34 H341 . 0.950 no C35 C36 . 1.386(4) yes C35 H351 . 0.950 no C36 C37 . 1.386(4) yes C36 H361 . 0.950 no C37 C38 . 1.380(4) yes C37 H371 . 0.950 no C39 C40 . 1.376(4) yes C39 C44 . 1.397(4) yes C40 C41 . 1.384(4) yes C40 H401 . 0.950 no C41 C42 . 1.377(4) yes C41 H411 . 0.950 no C42 C43 . 1.377(4) yes C42 H421 . 0.950 no C43 C44 . 1.404(4) yes C43 H431 . 0.950 no C45 C46 . 1.396(4) yes C45 C50 . 1.395(4) yes C46 C47 . 1.381(4) yes C46 H461 . 0.950 no C47 C48 . 1.386(4) yes C47 H471 . 0.950 no C48 C49 . 1.384(4) yes C48 H481 . 0.950 no C49 C50 . 1.389(4) yes C49 H491 . 0.950 no C50 H501 . 0.950 no C51 C52 . 1.382(4) yes C51 C56 . 1.394(4) yes C52 C53 . 1.392(4) yes C52 H521 . 0.950 no C53 C54 . 1.381(4) yes C53 H531 . 0.950 no C54 C55 . 1.387(4) yes C54 H541 . 0.950 no C55 C56 . 1.388(4) yes C55 H551 . 0.950 no C56 H561 . 0.950 no C57 C58 . 1.488(5) yes C57 H571 . 0.950 no C57 H572 . 0.950 no C57 H573 . 0.950 no C58 C59 . 1.488(5) yes C59 H591 . 0.950 no C59 H592 . 0.950 no C59 H593 . 0.950 no loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag 15 3 9 x 22 5 5 x 19 12 1 x -18 10 1 x -19 10 3 x 20 3 9 x 18 7 5 x 18 9 2 x 19 9 1 x 20 8 3 x 20 6 6 x 18 7 3 x -27 1 3 x -27 0 4 x 22 7 1 x 18 9 1 x -26 2 1 x 18 7 4 x -21 8 5 x 19 8 0 x -14 8 14 x 20 5 8 x -20 10 3 x 19 7 5 x 17 8 3 x 20 10 0 x 16 7 6 x 5 1 1 x -18 10 2 x -16 11 2 x 16 14 2 x -21 6 7 x 1 3 3 x 21 0 8 x 16 3 11 x -4 4 6 x 20 7 5 x 18 8 2 x -18 8 1 x 20 8 4 x -23 7 5 x -27 0 2 x 18 9 0 x -15 10 5 x 20 9 2 x 23 6 4 x 17 9 1 x 17 7 5 x