#------------------------------------------------------------------------------ #$Date: 2017-04-25 05:04:00 +0300 (Tue, 25 Apr 2017) $ #$Revision: 195738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042764.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_7042764 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 'C65 H51 Cl2 Cu1 F6 N2 O1.50 P3' _chemical_formula_sum 'C65 H51 Cl2 Cu F6 N2 O1.5 P3' _chemical_formula_weight 1225.49 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2015-09-25 _audit_creation_method CRYSTALS_ver_14.61_build_5555 _audit_update_record ; 2017-01-19 deposited with the CCDC. 2017-04-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.788(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 23.5648(17) _cell_length_b 43.959(3) _cell_length_c 12.3463(9) _cell_measurement_reflns_used 9894 _cell_measurement_temperature 123 _cell_measurement_theta_max 70 _cell_measurement_theta_min 4 _cell_volume 12744.7(16) _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 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 123 _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _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 1.54180 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_k_min -53 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 44681 _diffrn_reflns_theta_full 70.480 _diffrn_reflns_theta_max 70.489 _diffrn_reflns_theta_min 2.133 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.464 _exptl_absorpt_correction_T_max 0.88 _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.277 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 5032 _exptl_crystal_recrystallization_method ; DCM / ET2O ; _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.74 _refine_diff_density_min -1.79 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0572 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 257 _refine_ls_number_reflns 11626 _refine_ls_number_restraints 265 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0603 _refine_ls_shift/su_max 0.0013285 _refine_ls_shift/su_mean 0.0000891 _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: 12.0 19.3 10.2 3.42 0.528 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1531 _refine_ls_wR_factor_gt 0.1527 _refine_ls_wR_factor_ref 0.1530 _reflns_limit_h_max 28 _reflns_limit_h_min -28 _reflns_limit_k_max 53 _reflns_limit_k_min 0 _reflns_limit_l_max 15 _reflns_limit_l_min 0 _reflns_number_gt 11247 _reflns_number_total 11839 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.98 _oxford_diffrn_Wilson_scale 232.91 _oxford_refine_ls_r_factor_ref 0.0618 _oxford_refine_ls_scale 0.0241287(9) _oxford_reflns_number_all 11702 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 'brf42_123k_0m in C2/m' _iucr_refine_instructions_details ; # # Punched on 25/09/15 at 15:48:13 # #LIST 12 BLOCK SCALE X'S FIX C(65, Y) FIX C(66,Y) CONT CU(1,U'S) UNTIL C(65) CONT C(66,U[ISO]) CONT C(67,U[ISO]) CONT CL(1,U'S) UNTIL CL(2) CONT CL(3,U[ISO]) UNTIL CL(4) 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 ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 12,X'S) H ( 121,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) RIDE C ( 16,X'S) H ( 161,X'S) RIDE C ( 17,X'S) H ( 171,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 21,X'S) H ( 211,X'S) RIDE C ( 22,X'S) H ( 221,X'S) RIDE C ( 23,X'S) H ( 231,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 27,X'S) H ( 271,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 ( 32,X'S) H ( 321,X'S) RIDE C ( 33,X'S) H ( 331,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 ( 38,X'S) H ( 381,X'S) RIDE C ( 39,X'S) H ( 391,X'S) RIDE C ( 40,X'S) H ( 401,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 ( 48,X'S) H ( 481,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 52,X'S) H ( 521,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 ( 58,X'S) H ( 581,X'S) RIDE C ( 59,X'S) H ( 591,X'S) RIDE C ( 63,X'S) H ( 632,X'S) H ( 631,X'S) RIDE C ( 64,X'S) H ( 642,X'S) RIDE C ( 67,X'S) H ( 671,X'S) H ( 672,X'S) RIDE C ( 68,X'S) H ( 681,X'S) H ( 682,X'S) END # # Punched on 25/09/15 at 15:48:13 # #LIST 16 DIST 0.0 , 0.005 = MEAN CL(2) TO C(67) , CL(1) TO C(67) , CL(4) TO C(68) CONT CL(3) TO C(68) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) DISTANCE 1.500000 , 0.005000 = C(65) TO C(66) ANGLE 109.500000 , 1.000000 = CL(1) TO C(67) TO CL(2) ANGLE 109.500000 , 1.000000 = CL(3) TO C(68) TO CL(4) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = CU(1) TO P(1) VIBR .0, 0.00200 = CU(1) TO P(2) VIBR .0, 0.00200 = CU(1) TO N(1) VIBR .0, 0.00200 = CU(1) TO N(2) VIBR .0, 0.00500 = P(2) TO P(1) VIBR .0, 0.00500 = N(1) TO P(1) VIBR .0, 0.00500 = N(1) TO P(2) VIBR .0, 0.00500 = N(2) TO P(1) VIBR .0, 0.00500 = N(2) TO P(2) VIBR .0, 0.00500 = N(2) TO N(1) VIBR .0, 0.00200 = P(1) TO C(1) VIBR .0, 0.00200 = P(1) TO C(7) VIBR .0, 0.00200 = P(1) TO C(13) VIBR .0, 0.00500 = C(1) TO CU(1) VIBR .0, 0.00500 = C(7) TO CU(1) VIBR .0, 0.00500 = C(7) TO C(1) VIBR .0, 0.00500 = C(13) TO CU(1) VIBR .0, 0.00500 = C(13) TO C(1) VIBR .0, 0.00500 = C(13) TO C(7) VIBR .0, 0.00200 = P(2) TO C(24) VIBR .0, 0.00200 = P(2) TO C(25) VIBR .0, 0.00200 = P(2) TO C(31) VIBR .0, 0.00500 = C(24) TO CU(1) VIBR .0, 0.00500 = C(25) TO CU(1) VIBR .0, 0.00500 = C(25) TO C(24) VIBR .0, 0.00500 = C(31) TO CU(1) VIBR .0, 0.00500 = C(31) TO C(24) VIBR .0, 0.00500 = C(31) TO C(25) VIBR .0, 0.00200 = P(3) TO F(1,2,1,0,0,1) VIBR .0, 0.00200 = P(3) TO F(3,2,1,0,0,1) VIBR .0, 0.00200 = P(3) TO F(7,2,1,0,0,1) VIBR .0, 0.00200 = P(3) TO F(1) VIBR .0, 0.00200 = P(3) TO F(3) VIBR .0, 0.00200 = P(3) TO F(7) VIBR .0, 0.00500 = F(3,2,1,0,0,1) TO F(1,2,1,0,0,1) VIBR .0, 0.00500 = F(7,2,1,0,0,1) TO F(1,2,1,0,0,1) VIBR .0, 0.00500 = F(7,2,1,0,0,1) TO F(3,2,1,0,0,1) VIBR .0, 0.00500 = F(1) TO F(1,2,1,0,0,1) VIBR .0, 0.00500 = F(1) TO F(3,2,1,0,0,1) VIBR .0, 0.00500 = F(1) TO F(7,2,1,0,0,1) VIBR .0, 0.00500 = F(3) TO F(1,2,1,0,0,1) VIBR .0, 0.00500 = F(3) TO F(3,2,1,0,0,1) VIBR .0, 0.00500 = F(3) TO F(7,2,1,0,0,1) VIBR .0, 0.00500 = F(3) TO F(1) VIBR .0, 0.00500 = F(7) TO F(1,2,1,0,0,1) VIBR .0, 0.00500 = F(7) TO F(3,2,1,0,0,1) VIBR .0, 0.00500 = F(7) TO F(7,2,1,0,0,1) VIBR .0, 0.00500 = F(7) TO F(1) VIBR .0, 0.00500 = F(7) TO F(3) VIBR .0, 0.00200 = P(4) TO F(5,-2,1,0,1) VIBR .0, 0.00200 = P(4) TO F(6,-2,1,0,1) VIBR .0, 0.00200 = P(4) TO F(2) VIBR .0, 0.00200 = P(4) TO F(4) VIBR .0, 0.00200 = P(4) TO F(5) VIBR .0, 0.00200 = P(4) TO F(6) VIBR .0, 0.00500 = F(6,-2,1,0,1) TO F(5,-2,1,0,1) VIBR .0, 0.00500 = F(2) TO F(5,-2,1,0,1) VIBR .0, 0.00500 = F(2) TO F(6,-2,1,0,1) VIBR .0, 0.00500 = F(4) TO F(5,-2,1,0,1) VIBR .0, 0.00500 = F(4) TO F(6,-2,1,0,1) VIBR .0, 0.00500 = F(4) TO F(2) VIBR .0, 0.00500 = F(5) TO F(5,-2,1,0,1) VIBR .0, 0.00500 = F(5) TO F(6,-2,1,0,1) VIBR .0, 0.00500 = F(5) TO F(2) VIBR .0, 0.00500 = F(5) TO F(4) VIBR .0, 0.00500 = F(6) TO F(5,-2,1,0,1) VIBR .0, 0.00500 = F(6) TO F(6,-2,1,0,1) VIBR .0, 0.00500 = F(6) TO F(2) VIBR .0, 0.00500 = F(6) TO F(4) VIBR .0, 0.00500 = F(6) TO F(5) VIBR .0, 0.00200 = N(1) TO C(37) VIBR .0, 0.00200 = N(1) TO C(41) VIBR .0, 0.00500 = C(37) TO CU(1) VIBR .0, 0.00500 = C(41) TO CU(1) VIBR .0, 0.00500 = C(41) TO C(37) VIBR .0, 0.00200 = N(2) TO C(42) VIBR .0, 0.00200 = N(2) TO C(46) VIBR .0, 0.00500 = C(42) TO CU(1) VIBR .0, 0.00500 = C(46) TO CU(1) VIBR .0, 0.00500 = C(46) TO C(42) VIBR .0, 0.00200 = O(1) TO C(18) VIBR .0, 0.00200 = O(1) TO C(19) VIBR .0, 0.00500 = C(19) TO C(18) VIBR .0, 0.00200 = O(2) TO C(64) VIBR .0, 0.00200 = O(2) TO C(65) VIBR .0, 0.00500 = C(65) TO C(64) VIBR .0, 0.00200 = C(1) TO C(2) VIBR .0, 0.00200 = C(1) TO C(6) VIBR .0, 0.00500 = C(2) TO P(1) VIBR .0, 0.00500 = C(6) TO P(1) VIBR .0, 0.00500 = C(6) TO C(2) VIBR .0, 0.00200 = C(2) TO C(3) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00200 = C(3) TO C(4) VIBR .0, 0.00500 = C(4) TO C(2) VIBR .0, 0.00200 = C(4) TO C(5) VIBR .0, 0.00500 = C(5) TO C(3) VIBR .0, 0.00200 = C(5) TO C(6) VIBR .0, 0.00500 = C(6) TO C(4) VIBR .0, 0.00500 = C(5) TO C(1) VIBR .0, 0.00200 = C(7) TO C(8) VIBR .0, 0.00200 = C(7) TO C(12) VIBR .0, 0.00500 = C(8) TO P(1) VIBR .0, 0.00500 = C(12) TO P(1) VIBR .0, 0.00500 = C(12) TO C(8) VIBR .0, 0.00200 = C(8) TO C(9) VIBR .0, 0.00500 = C(9) TO C(7) VIBR .0, 0.00200 = C(9) TO C(10) VIBR .0, 0.00500 = C(10) TO C(8) VIBR .0, 0.00200 = C(10) TO C(11) VIBR .0, 0.00500 = C(11) TO C(9) VIBR .0, 0.00200 = C(11) TO C(12) VIBR .0, 0.00500 = C(12) TO C(10) VIBR .0, 0.00500 = C(11) TO C(7) VIBR .0, 0.00200 = C(13) TO C(14) VIBR .0, 0.00200 = C(13) TO C(18) VIBR .0, 0.00500 = C(14) TO P(1) VIBR .0, 0.00500 = C(18) TO P(1) VIBR .0, 0.00500 = C(18) TO C(14) VIBR .0, 0.00200 = C(14) TO C(15) VIBR .0, 0.00500 = C(15) TO C(13) VIBR .0, 0.00200 = C(15) TO C(16) VIBR .0, 0.00500 = C(16) TO C(14) VIBR .0, 0.00200 = C(16) TO C(17) VIBR .0, 0.00500 = C(17) TO C(15) VIBR .0, 0.00200 = C(17) TO C(18) VIBR .0, 0.00500 = C(18) TO C(16) VIBR .0, 0.00500 = C(13) TO O(1) VIBR .0, 0.00500 = C(17) TO O(1) VIBR .0, 0.00500 = C(17) TO C(13) VIBR .0, 0.00200 = C(19) TO C(20) VIBR .0, 0.00200 = C(19) TO C(24) VIBR .0, 0.00500 = C(20) TO O(1) VIBR .0, 0.00500 = C(24) TO O(1) VIBR .0, 0.00500 = C(24) TO C(20) VIBR .0, 0.00200 = C(20) TO C(21) VIBR .0, 0.00500 = C(21) TO C(19) VIBR .0, 0.00200 = C(21) TO C(22) VIBR .0, 0.00500 = C(22) TO C(20) VIBR .0, 0.00200 = C(22) TO C(23) VIBR .0, 0.00500 = C(23) TO C(21) VIBR .0, 0.00200 = C(23) TO C(24) VIBR .0, 0.00500 = C(24) TO C(22) VIBR .0, 0.00500 = C(23) TO P(2) VIBR .0, 0.00500 = C(19) TO P(2) VIBR .0, 0.00500 = C(19) TO C(23) VIBR .0, 0.00200 = C(25) TO C(26) VIBR .0, 0.00200 = C(25) TO C(30) VIBR .0, 0.00500 = C(26) TO P(2) VIBR .0, 0.00500 = C(30) TO P(2) VIBR .0, 0.00500 = C(30) TO C(26) VIBR .0, 0.00200 = C(26) TO C(27) VIBR .0, 0.00500 = C(27) TO C(25) VIBR .0, 0.00200 = C(27) TO C(28) VIBR .0, 0.00500 = C(28) TO C(26) VIBR .0, 0.00200 = C(28) TO C(29) VIBR .0, 0.00500 = C(29) TO C(27) VIBR .0, 0.00200 = C(29) TO C(30) VIBR .0, 0.00500 = C(30) TO C(28) VIBR .0, 0.00500 = C(29) TO C(25) VIBR .0, 0.00200 = C(31) TO C(32) VIBR .0, 0.00200 = C(31) TO C(36) VIBR .0, 0.00500 = C(32) TO P(2) VIBR .0, 0.00500 = C(36) TO P(2) VIBR .0, 0.00500 = C(36) TO C(32) VIBR .0, 0.00200 = C(32) TO C(33) VIBR .0, 0.00500 = C(33) TO C(31) VIBR .0, 0.00200 = C(33) TO C(34) VIBR .0, 0.00500 = C(34) TO C(32) VIBR .0, 0.00200 = C(34) TO C(35) VIBR .0, 0.00500 = C(35) TO C(33) VIBR .0, 0.00200 = C(35) TO C(36) VIBR .0, 0.00500 = C(36) TO C(34) VIBR .0, 0.00500 = C(35) TO C(31) VIBR .0, 0.00200 = C(37) TO C(38) VIBR .0, 0.00500 = C(38) TO N(1) VIBR .0, 0.00200 = C(38) TO C(39) VIBR .0, 0.00500 = C(39) TO C(37) VIBR .0, 0.00200 = C(39) TO C(40) VIBR .0, 0.00500 = C(40) TO C(38) VIBR .0, 0.00200 = C(40) TO C(41) VIBR .0, 0.00500 = C(41) TO C(39) VIBR .0, 0.00200 = C(41) TO C(42) VIBR .0, 0.00500 = N(1) TO C(40) VIBR .0, 0.00500 = C(42) TO C(40) VIBR .0, 0.00500 = C(42) TO N(1) VIBR .0, 0.00200 = C(42) TO C(43) VIBR .0, 0.00500 = N(2) TO C(41) VIBR .0, 0.00500 = C(43) TO C(41) VIBR .0, 0.00500 = C(43) TO N(2) VIBR .0, 0.00200 = C(43) TO C(44) VIBR .0, 0.00500 = C(44) TO C(42) VIBR .0, 0.00200 = C(44) TO C(45) VIBR .0, 0.00500 = C(45) TO C(43) VIBR .0, 0.00200 = C(45) TO C(46) VIBR .0, 0.00500 = C(46) TO C(44) VIBR .0, 0.00200 = C(46) TO C(47) VIBR .0, 0.00500 = N(2) TO C(45) VIBR .0, 0.00500 = C(47) TO C(45) VIBR .0, 0.00500 = C(47) TO N(2) VIBR .0, 0.00200 = C(47) TO C(48) VIBR .0, 0.00200 = C(47) TO C(60) VIBR .0, 0.00500 = C(48) TO C(46) VIBR .0, 0.00500 = C(60) TO C(46) VIBR .0, 0.00500 = C(60) TO C(48) VIBR .0, 0.00200 = C(48) TO C(49) VIBR .0, 0.00500 = C(49) TO C(47) VIBR .0, 0.00200 = C(49) TO C(50) VIBR .0, 0.00500 = C(50) TO C(48) VIBR .0, 0.00200 = C(50) TO C(51) VIBR .0, 0.00200 = C(50) TO C(61) VIBR .0, 0.00500 = C(51) TO C(49) VIBR .0, 0.00500 = C(61) TO C(49) VIBR .0, 0.00500 = C(61) TO C(51) VIBR .0, 0.00200 = C(51) TO C(52) VIBR .0, 0.00500 = C(52) TO C(50) VIBR .0, 0.00200 = C(52) TO C(53) VIBR .0, 0.00500 = C(53) TO C(51) VIBR .0, 0.00200 = C(53) TO C(54) VIBR .0, 0.00200 = C(53) TO C(62) VIBR .0, 0.00500 = C(54) TO C(52) VIBR .0, 0.00500 = C(62) TO C(52) VIBR .0, 0.00500 = C(62) TO C(54) VIBR .0, 0.00200 = C(54) TO C(55) VIBR .0, 0.00500 = C(55) TO C(53) VIBR .0, 0.00200 = C(55) TO C(56) VIBR .0, 0.00500 = C(56) TO C(54) VIBR .0, 0.00200 = C(56) TO C(57) VIBR .0, 0.00500 = C(57) TO C(55) VIBR .0, 0.00200 = C(57) TO C(58) VIBR .0, 0.00200 = C(57) TO C(62) VIBR .0, 0.00500 = C(58) TO C(56) VIBR .0, 0.00500 = C(62) TO C(56) VIBR .0, 0.00500 = C(62) TO C(58) VIBR .0, 0.00200 = C(58) TO C(59) VIBR .0, 0.00500 = C(59) TO C(57) VIBR .0, 0.00200 = C(59) TO C(60) VIBR .0, 0.00500 = C(60) TO C(58) VIBR .0, 0.00200 = C(60) TO C(61) VIBR .0, 0.00500 = C(47) TO C(59) VIBR .0, 0.00500 = C(61) TO C(59) VIBR .0, 0.00500 = C(61) TO C(47) VIBR .0, 0.00200 = C(61) TO C(62) VIBR .0, 0.00500 = C(60) TO C(50) VIBR .0, 0.00500 = C(62) TO C(50) VIBR .0, 0.00500 = C(62) TO C(60) VIBR .0, 0.00500 = C(53) TO C(61) VIBR .0, 0.00500 = C(57) TO C(61) VIBR .0, 0.00500 = C(57) TO C(53) VIBR .0, 0.00200 = C(63) TO C(64) VIBR .0, 0.00500 = O(2) TO C(63) VIBR .0, 0.00200 = C(65) TO C(66) VIBR .0, 0.00500 = C(66) TO O(2) VIBR .0, 0.00200 = C(67) TO CL(1) VIBR .0, 0.00200 = C(67) TO CL(2) VIBR .0, 0.00500 = CL(2) TO CL(1) VIBR .0, 0.00200 = CL(3) TO C(68) VIBR .0, 0.00200 = C(68) TO CL(4) VIBR .0, 0.00500 = CL(4) TO CL(3) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = CU(1) TO P(1) U(IJ) .0, 0.04000 = CU(1) TO P(2) U(IJ) .0, 0.04000 = CU(1) TO N(1) U(IJ) .0, 0.04000 = CU(1) TO N(2) U(IJ) .0, 0.04000 = P(1) TO C(1) U(IJ) .0, 0.04000 = P(1) TO C(7) U(IJ) .0, 0.04000 = P(1) TO C(13) U(IJ) .0, 0.04000 = P(2) TO C(24) U(IJ) .0, 0.04000 = P(2) TO C(25) U(IJ) .0, 0.04000 = P(2) TO C(31) U(IJ) .0, 0.04000 = P(3) TO F(1,2,1,0,0,1) U(IJ) .0, 0.04000 = P(3) TO F(3,2,1,0,0,1) U(IJ) .0, 0.04000 = P(3) TO F(7,2,1,0,0,1) U(IJ) .0, 0.04000 = P(3) TO F(1) U(IJ) .0, 0.04000 = P(3) TO F(3) U(IJ) .0, 0.04000 = P(3) TO F(7) U(IJ) .0, 0.04000 = P(4) TO F(5,-2,1,0,1) U(IJ) .0, 0.04000 = P(4) TO F(6,-2,1,0,1) U(IJ) .0, 0.08000 = P(4) TO F(2) U(IJ) .0, 0.08000 = P(4) TO F(4) U(IJ) .0, 0.04000 = P(4) TO F(5) U(IJ) .0, 0.04000 = P(4) TO F(6) U(IJ) .0, 0.04000 = N(1) TO C(37) U(IJ) .0, 0.04000 = N(1) TO C(41) U(IJ) .0, 0.04000 = N(2) TO C(42) U(IJ) .0, 0.04000 = N(2) TO C(46) U(IJ) .0, 0.04000 = O(1) TO C(18) U(IJ) .0, 0.04000 = O(1) TO C(19) U(IJ) .0, 0.04000 = O(2) TO C(64) U(IJ) .0, 0.04000 = O(2) TO C(65) U(IJ) .0, 0.04000 = C(1) TO C(2) U(IJ) .0, 0.04000 = C(1) TO C(6) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(3) TO C(4) U(IJ) .0, 0.04000 = C(4) TO C(5) U(IJ) .0, 0.04000 = C(5) TO C(6) U(IJ) .0, 0.04000 = C(7) TO C(8) U(IJ) .0, 0.04000 = C(7) TO C(12) U(IJ) .0, 0.04000 = C(8) TO C(9) U(IJ) .0, 0.04000 = C(9) TO C(10) U(IJ) .0, 0.04000 = C(10) TO C(11) U(IJ) .0, 0.04000 = C(11) TO C(12) U(IJ) .0, 0.04000 = C(13) TO C(14) U(IJ) .0, 0.04000 = C(13) TO C(18) U(IJ) .0, 0.04000 = C(14) TO C(15) U(IJ) .0, 0.04000 = C(15) TO C(16) U(IJ) .0, 0.04000 = C(16) TO C(17) U(IJ) .0, 0.04000 = C(17) TO C(18) U(IJ) .0, 0.04000 = C(19) TO C(20) U(IJ) .0, 0.04000 = C(19) TO C(24) U(IJ) .0, 0.04000 = C(20) TO C(21) U(IJ) .0, 0.04000 = C(21) TO C(22) U(IJ) .0, 0.04000 = C(22) TO C(23) U(IJ) .0, 0.04000 = C(23) TO C(24) U(IJ) .0, 0.04000 = C(25) TO C(26) U(IJ) .0, 0.04000 = C(25) TO C(30) U(IJ) .0, 0.04000 = C(26) TO C(27) U(IJ) .0, 0.04000 = C(27) TO C(28) U(IJ) .0, 0.04000 = C(28) TO C(29) U(IJ) .0, 0.04000 = C(29) TO C(30) U(IJ) .0, 0.04000 = C(31) TO C(32) U(IJ) .0, 0.04000 = C(31) TO C(36) U(IJ) .0, 0.04000 = C(32) TO C(33) U(IJ) .0, 0.04000 = C(33) TO C(34) U(IJ) .0, 0.04000 = C(34) TO C(35) U(IJ) .0, 0.04000 = C(35) TO C(36) U(IJ) .0, 0.04000 = C(37) TO C(38) U(IJ) .0, 0.04000 = C(38) TO C(39) U(IJ) .0, 0.04000 = C(39) TO C(40) U(IJ) .0, 0.04000 = C(40) TO C(41) U(IJ) .0, 0.04000 = C(41) TO C(42) U(IJ) .0, 0.04000 = C(42) TO C(43) U(IJ) .0, 0.04000 = C(43) TO C(44) U(IJ) .0, 0.04000 = C(44) TO C(45) U(IJ) .0, 0.04000 = C(45) TO C(46) U(IJ) .0, 0.04000 = C(46) TO C(47) U(IJ) .0, 0.04000 = C(47) TO C(48) U(IJ) .0, 0.04000 = C(47) TO C(60) U(IJ) .0, 0.04000 = C(48) TO C(49) U(IJ) .0, 0.04000 = C(49) TO C(50) U(IJ) .0, 0.04000 = C(50) TO C(51) U(IJ) .0, 0.04000 = C(50) TO C(61) U(IJ) .0, 0.04000 = C(51) TO C(52) U(IJ) .0, 0.04000 = C(52) TO C(53) U(IJ) .0, 0.04000 = C(53) TO C(54) U(IJ) .0, 0.04000 = C(53) TO C(62) U(IJ) .0, 0.04000 = C(54) TO C(55) U(IJ) .0, 0.04000 = C(55) TO C(56) U(IJ) .0, 0.04000 = C(56) TO C(57) U(IJ) .0, 0.04000 = C(57) TO C(58) U(IJ) .0, 0.04000 = C(57) TO C(62) U(IJ) .0, 0.04000 = C(58) TO C(59) U(IJ) .0, 0.04000 = C(59) TO C(60) U(IJ) .0, 0.04000 = C(60) TO C(61) U(IJ) .0, 0.04000 = C(61) TO C(62) U(IJ) .0, 0.08000 = C(63) TO C(64) U(IJ) .0, 0.08000 = C(65) TO C(66) U(IJ) .0, 0.08000 = C(67) TO CL(1) U(IJ) .0, 0.08000 = C(67) TO CL(2) U(IJ) .0, 0.08000 = CL(3) TO C(68) U(IJ) .0, 0.08000 = C(68) TO CL(4) REM THERMSIM END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file c7dt00782e2.cif _cod_data_source_block BRF42_123K _cod_original_sg_symbol_H-M 'C 1 2/m 1 ' _cod_original_formula_sum 'C65 H51 Cl2 Cu1 F6 N2 O1.50 P3' _cod_database_code 7042764 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z x,-y,z -x+1/2,y+1/2,-z x+1/2,-y+1/2,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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_disorder_group Cu1 Cu 0.288248(14) 0.365068(8) 0.21816(3) 0.0200 1.0000 Uani . U . P1 P 0.23375(2) 0.370385(13) 0.35859(5) 0.0194 1.0000 Uani . U . P2 P 0.27654(2) 0.318491(13) 0.13672(4) 0.0192 1.0000 Uani . U . P3 P 0.0000 0.29472(2) 0.5000 0.0268 1.0000 Uani S TU . P4 P 0.40282(5) 0.5000 -0.15511(9) 0.0362 1.0000 Uani S TU . F1 F -0.04757(7) 0.26847(4) 0.50524(16) 0.0440 1.0000 Uani . U . F2 F 0.4314(3) 0.5000 -0.2654(4) 0.1107 1.0000 Uani S TU . F3 F -0.00921(10) 0.29395(5) 0.37061(15) 0.0556 1.0000 Uani . U . F4 F 0.37714(12) 0.5000 -0.03980(19) 0.0430 1.0000 Uani S TU . F5 F 0.44672(10) 0.52587(5) -0.1073(2) 0.0729 1.0000 Uani . U . F6 F 0.36025(11) 0.47376(5) -0.19648(17) 0.0628 1.0000 Uani . U . F7 F -0.04714(7) 0.32017(4) 0.50679(19) 0.0523 1.0000 Uani . U . N1 N 0.26505(9) 0.39664(5) 0.09489(16) 0.0248 1.0000 Uani . U . N2 N 0.36057(8) 0.39271(4) 0.22773(17) 0.0224 1.0000 Uani . U . O1 O 0.16559(7) 0.34427(4) 0.16645(14) 0.0243 1.0000 Uani . U . O2 O 0.8326(3) 0.0000 0.3076(4) 0.1273 1.0000 Uani S TU . C1 C 0.25060(10) 0.40095(6) 0.4552(2) 0.0260 1.0000 Uani . U . C2 C 0.26516(12) 0.42922(6) 0.4145(3) 0.0359 1.0000 Uani . U . C3 C 0.27496(14) 0.45379(7) 0.4842(3) 0.0481 1.0000 Uani . U . C4 C 0.27187(14) 0.45025(8) 0.5943(3) 0.0517 1.0000 Uani . U . C5 C 0.25859(17) 0.42219(8) 0.6355(3) 0.0517 1.0000 Uani . U . C6 C 0.24773(13) 0.39770(7) 0.5666(2) 0.0362 1.0000 Uani . U . C7 C 0.22989(9) 0.33622(5) 0.44144(18) 0.0197 1.0000 Uani . U . C8 C 0.28117(10) 0.32127(5) 0.47065(19) 0.0226 1.0000 Uani . U . C9 C 0.28183(11) 0.29430(6) 0.5293(2) 0.0262 1.0000 Uani . U . C10 C 0.23090(11) 0.28205(6) 0.55820(19) 0.0261 1.0000 Uani . U . C11 C 0.17985(11) 0.29675(6) 0.5295(2) 0.0269 1.0000 Uani . U . C12 C 0.17913(10) 0.32396(6) 0.47205(19) 0.0229 1.0000 Uani . U . C13 C 0.15920(10) 0.37894(6) 0.3144(2) 0.0244 1.0000 Uani . U . C14 C 0.12716(11) 0.40098(7) 0.3657(2) 0.0332 1.0000 Uani . U . C15 C 0.07222(13) 0.40795(7) 0.3249(3) 0.0422 1.0000 Uani . U . C16 C 0.04816(12) 0.39378(8) 0.2322(3) 0.0421 1.0000 Uani . U . C17 C 0.07874(12) 0.37216(7) 0.1800(3) 0.0356 1.0000 Uani . U . C18 C 0.13345(11) 0.36488(6) 0.2224(2) 0.0253 1.0000 Uani . U . C19 C 0.16468(10) 0.31365(6) 0.19336(18) 0.0221 1.0000 Uani . U . C20 C 0.11718(10) 0.29978(6) 0.2303(2) 0.0262 1.0000 Uani . U . C21 C 0.11857(11) 0.26859(6) 0.2493(2) 0.0280 1.0000 Uani . U . C22 C 0.16587(11) 0.25171(6) 0.2301(2) 0.0283 1.0000 Uani . U . C23 C 0.21370(11) 0.26586(6) 0.19368(19) 0.0239 1.0000 Uani . U . C24 C 0.21427(10) 0.29737(5) 0.17658(18) 0.0209 1.0000 Uani . U . C25 C 0.26100(10) 0.32333(5) -0.00917(18) 0.0209 1.0000 Uani . U . C26 C 0.21845(10) 0.30715(5) -0.06964(19) 0.0236 1.0000 Uani . U . C27 C 0.21053(11) 0.31109(6) -0.1807(2) 0.0281 1.0000 Uani . U . C28 C 0.24464(12) 0.33115(6) -0.2332(2) 0.0295 1.0000 Uani . U . C29 C 0.28709(12) 0.34736(6) -0.1742(2) 0.0281 1.0000 Uani . U . C30 C 0.29526(11) 0.34351(6) -0.06211(19) 0.0253 1.0000 Uani . U . C31 C 0.33219(10) 0.28915(5) 0.14292(19) 0.0220 1.0000 Uani . U . C32 C 0.35762(12) 0.27920(7) 0.0512(2) 0.0322 1.0000 Uani . U . C33 C 0.40087(13) 0.25759(8) 0.0602(2) 0.0410 1.0000 Uani . U . C34 C 0.41993(12) 0.24579(7) 0.1605(2) 0.0362 1.0000 Uani . U . C35 C 0.39483(11) 0.25534(6) 0.2525(2) 0.0297 1.0000 Uani . U . C36 C 0.35148(10) 0.27682(6) 0.2438(2) 0.0255 1.0000 Uani . U . C37 C 0.21658(12) 0.39745(6) 0.0303(2) 0.0311 1.0000 Uani . U . C38 C 0.20619(14) 0.41797(7) -0.0538(2) 0.0373 1.0000 Uani . U . C39 C 0.24871(15) 0.43857(7) -0.0719(2) 0.0420 1.0000 Uani . U . C40 C 0.29984(14) 0.43782(6) -0.0085(2) 0.0360 1.0000 Uani . U . C41 C 0.30658(11) 0.41650(6) 0.0760(2) 0.0265 1.0000 Uani . U . C42 C 0.35947(11) 0.41470(6) 0.1500(2) 0.0270 1.0000 Uani . U . C43 C 0.40421(12) 0.43505(7) 0.1414(3) 0.0377 1.0000 Uani . U . C44 C 0.45050(13) 0.43379(7) 0.2177(3) 0.0444 1.0000 Uani . U . C45 C 0.45023(12) 0.41292(7) 0.3014(3) 0.0379 1.0000 Uani . U . C46 C 0.40544(10) 0.39221(6) 0.3038(2) 0.0259 1.0000 Uani . U . C47 C 0.40901(10) 0.36845(6) 0.3894(2) 0.0243 1.0000 Uani . U . C48 C 0.41743(10) 0.33812(6) 0.3602(2) 0.0245 1.0000 Uani . U . C49 C 0.42806(10) 0.31577(6) 0.4385(2) 0.0240 1.0000 Uani . U . C50 C 0.43068(9) 0.32298(5) 0.5489(2) 0.0229 1.0000 Uani . U . C51 C 0.44350(10) 0.30018(6) 0.6315(2) 0.0257 1.0000 Uani . U . C52 C 0.44752(11) 0.30755(6) 0.7378(2) 0.0287 1.0000 Uani . U . C53 C 0.43844(10) 0.33833(6) 0.7729(2) 0.0277 1.0000 Uani . U . C54 C 0.44266(12) 0.34627(7) 0.8830(2) 0.0347 1.0000 Uani . U . C55 C 0.43315(12) 0.37636(8) 0.9141(2) 0.0386 1.0000 Uani . U . C56 C 0.41955(12) 0.39846(7) 0.8379(3) 0.0380 1.0000 Uani . U . C57 C 0.41548(11) 0.39161(6) 0.7259(2) 0.0304 1.0000 Uani . U . C58 C 0.40289(11) 0.41407(6) 0.6442(2) 0.0330 1.0000 Uani . U . C59 C 0.40103(11) 0.40713(6) 0.5369(2) 0.0301 1.0000 Uani . U . C60 C 0.41089(9) 0.37654(6) 0.5007(2) 0.0242 1.0000 Uani . U . C61 C 0.42158(9) 0.35352(6) 0.5805(2) 0.0234 1.0000 Uani . U . C62 C 0.42524(10) 0.36107(6) 0.6936(2) 0.0258 1.0000 Uani . U . C63 C 0.9120(4) 0.000000(7) 0.4371(9) 0.1067 1.0000 Uani S TU . C64 C 0.8867(4) 0.000000(10) 0.3317(9) 0.1411 1.0000 Uani S TU . C65 C 0.8041(4) 0.0000 0.2083(5) 0.0923 1.0000 Uani DS TU . C66 C 0.7408(5) 0.0000 0.1924(14) 0.1830 1.0000 Uiso DS U . C67 C 0.4206(3) 0.14413(14) 0.2603(4) 0.0750 0.6000 Uiso D U 1 Cl1 Cl 0.42119(8) 0.15151(5) 0.13010(15) 0.0769 0.6000 Uani D U 1 Cl2 Cl 0.39382(12) 0.11272(8) 0.3152(2) 0.1206 0.6000 Uani D U 1 Cl3 Cl 0.4088(2) 0.11212(12) 0.2409(4) 0.1213 0.4000 Uiso D U 2 C68 C 0.4143(11) 0.1007(2) 0.3680(6) 0.1422 0.4000 Uiso D U 2 Cl4 Cl 0.4016(3) 0.06464(17) 0.3464(6) 0.1674 0.4000 Uiso D U 2 H21 H 0.2684 0.4317 0.3389 0.0431 1.0000 Uiso R . . H31 H 0.2839 0.4731 0.4558 0.0577 1.0000 Uiso R . . H41 H 0.2789 0.4671 0.6418 0.0620 1.0000 Uiso R . . H51 H 0.2569 0.4197 0.7115 0.0621 1.0000 Uiso R . . H61 H 0.2382 0.3785 0.5957 0.0434 1.0000 Uiso R . . H81 H 0.3159 0.3296 0.4503 0.0271 1.0000 Uiso R . . H91 H 0.3169 0.2843 0.5493 0.0314 1.0000 Uiso R . . H101 H 0.2312 0.2635 0.5980 0.0314 1.0000 Uiso R . . H111 H 0.1452 0.2881 0.5491 0.0323 1.0000 Uiso R . . H121 H 0.1441 0.3342 0.4538 0.0274 1.0000 Uiso R . . H141 H 0.1435 0.4111 0.4287 0.0398 1.0000 Uiso R . . H151 H 0.0509 0.4225 0.3613 0.0506 1.0000 Uiso R . . H161 H 0.0107 0.3990 0.2040 0.0505 1.0000 Uiso R . . H171 H 0.0624 0.3624 0.1162 0.0427 1.0000 Uiso R . . H201 H 0.0843 0.3114 0.2427 0.0314 1.0000 Uiso R . . H211 H 0.0865 0.2588 0.2756 0.0336 1.0000 Uiso R . . H221 H 0.1659 0.2303 0.2416 0.0340 1.0000 Uiso R . . H231 H 0.2462 0.2540 0.1805 0.0287 1.0000 Uiso R . . H261 H 0.1949 0.2934 -0.0344 0.0284 1.0000 Uiso R . . H271 H 0.1816 0.3000 -0.2217 0.0338 1.0000 Uiso R . . H281 H 0.2388 0.3338 -0.3096 0.0354 1.0000 Uiso R . . H291 H 0.3105 0.3610 -0.2101 0.0338 1.0000 Uiso R . . H301 H 0.3243 0.3546 -0.0214 0.0304 1.0000 Uiso R . . H321 H 0.3452 0.2872 -0.0182 0.0387 1.0000 Uiso R . . H331 H 0.4176 0.2510 -0.0031 0.0493 1.0000 Uiso R . . H341 H 0.4498 0.2312 0.1662 0.0435 1.0000 Uiso R . . H351 H 0.4073 0.2471 0.3215 0.0356 1.0000 Uiso R . . H361 H 0.3347 0.2833 0.3073 0.0306 1.0000 Uiso R . . H371 H 0.1876 0.3832 0.0431 0.0373 1.0000 Uiso R . . H381 H 0.1711 0.4179 -0.0978 0.0448 1.0000 Uiso R . . H391 H 0.2428 0.4533 -0.1281 0.0504 1.0000 Uiso R . . H401 H 0.3298 0.4515 -0.0218 0.0431 1.0000 Uiso R . . H431 H 0.4028 0.4495 0.0842 0.0453 1.0000 Uiso R . . H441 H 0.4820 0.4470 0.2125 0.0533 1.0000 Uiso R . . H451 H 0.4805 0.4127 0.3572 0.0455 1.0000 Uiso R . . H481 H 0.4159 0.3328 0.2855 0.0294 1.0000 Uiso R . . H491 H 0.4335 0.2953 0.4168 0.0288 1.0000 Uiso R . . H511 H 0.4492 0.2797 0.6107 0.0308 1.0000 Uiso R . . H521 H 0.4565 0.2922 0.7906 0.0345 1.0000 Uiso R . . H541 H 0.4520 0.3312 0.9368 0.0416 1.0000 Uiso R . . H551 H 0.4362 0.3815 0.9890 0.0463 1.0000 Uiso R . . H561 H 0.4128 0.4187 0.8609 0.0456 1.0000 Uiso R . . H581 H 0.3957 0.4344 0.6654 0.0396 1.0000 Uiso R . . H591 H 0.3930 0.4227 0.4846 0.0361 1.0000 Uiso R . . H631 H 0.9521 0.0000 0.4340 0.1281 1.0000 Uiso RS . . H632 H 0.9010 0.0176 0.4745 0.1281 1.0000 Uiso R . . H642 H 0.9004 -0.0176 0.2979 0.1693 1.0000 Uiso R . . H651 H 0.8170 0.0199 0.1739 0.1108 1.0000 Uiso . . . H661 H 0.7309 0.0000 0.1143 0.2196 1.0000 Uiso . . . H663 H 0.7265 -0.0154 0.2222 0.2196 1.0000 Uiso . . . H671 H 0.4594 0.1447 0.2880 0.0900 0.6000 Uiso R . 1 H672 H 0.4007 0.1607 0.2891 0.0900 0.6000 Uiso R . 1 H681 H 0.4498 0.1053 0.4071 0.1707 0.4000 Uiso R . 2 H682 H 0.3843 0.1091 0.4051 0.1707 0.4000 Uiso R . 2 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 0.0205 0.0207 0.0191 0.0028 0.0047 -0.0031 P1 0.0187 0.0204 0.0195 0.0018 0.0046 -0.0007 P2 0.0199 0.0213 0.0168 0.0015 0.0033 -0.0020 P3 0.0182 0.0305 0.0317 0.0000 0.0026 0.0000 P4 0.0543 0.0223 0.0359 0.0000 0.0264 0.0000 F1 0.0332 0.0389 0.0599 0.0126 0.0038 -0.0069 F2 0.1861 0.0777 0.0839 0.0000 0.1037 0.0000 F3 0.0706 0.0595 0.0354 0.0103 -0.0039 -0.0122 F4 0.0673 0.0331 0.0311 0.0000 0.0190 0.0000 F5 0.0670 0.0448 0.1087 0.0037 0.0175 -0.0218 F6 0.0881 0.0499 0.0496 -0.0112 0.0015 -0.0155 F7 0.0289 0.0411 0.0890 0.0162 0.0164 0.0111 N1 0.0283 0.0242 0.0227 0.0045 0.0059 -0.0002 N2 0.0224 0.0204 0.0256 -0.0008 0.0086 -0.0036 O1 0.0237 0.0235 0.0264 0.0022 0.0052 -0.0009 O2 0.1207 0.2038 0.0642 0.0000 0.0486 0.0000 C1 0.0216 0.0249 0.0316 -0.0050 0.0038 -0.0011 C2 0.0357 0.0257 0.0479 -0.0008 0.0127 -0.0010 C3 0.0418 0.0247 0.0790 -0.0117 0.0123 -0.0049 C4 0.0457 0.0387 0.0681 -0.0284 -0.0108 0.0086 C5 0.0664 0.0495 0.0368 -0.0180 -0.0107 0.0159 C6 0.0461 0.0329 0.0288 -0.0043 -0.0009 0.0057 C7 0.0209 0.0227 0.0159 -0.0004 0.0033 -0.0031 C8 0.0192 0.0269 0.0228 -0.0005 0.0077 -0.0010 C9 0.0251 0.0294 0.0244 0.0010 0.0044 0.0055 C10 0.0343 0.0230 0.0214 0.0021 0.0043 -0.0041 C11 0.0252 0.0332 0.0227 0.0032 0.0043 -0.0082 C12 0.0180 0.0312 0.0198 0.0007 0.0035 -0.0028 C13 0.0209 0.0261 0.0264 0.0039 0.0033 0.0016 C14 0.0266 0.0368 0.0364 -0.0056 0.0043 0.0056 C15 0.0303 0.0400 0.0565 -0.0056 0.0045 0.0116 C16 0.0247 0.0460 0.0544 0.0024 -0.0036 0.0092 C17 0.0250 0.0385 0.0425 0.0016 -0.0020 0.0007 C18 0.0234 0.0231 0.0300 0.0026 0.0058 -0.0001 C19 0.0249 0.0241 0.0174 0.0011 0.0022 -0.0038 C20 0.0224 0.0314 0.0251 -0.0015 0.0038 -0.0043 C21 0.0296 0.0325 0.0224 0.0020 0.0054 -0.0123 C22 0.0354 0.0258 0.0235 0.0035 0.0008 -0.0088 C23 0.0286 0.0239 0.0192 0.0009 0.0014 -0.0026 C24 0.0226 0.0246 0.0155 0.0008 0.0019 -0.0042 C25 0.0230 0.0230 0.0172 0.0008 0.0044 0.0020 C26 0.0245 0.0236 0.0230 0.0022 0.0030 -0.0015 C27 0.0337 0.0277 0.0224 -0.0016 -0.0008 -0.0014 C28 0.0401 0.0303 0.0186 -0.0001 0.0051 0.0018 C29 0.0359 0.0275 0.0222 0.0023 0.0095 -0.0015 C30 0.0274 0.0277 0.0214 -0.0004 0.0049 -0.0044 C31 0.0203 0.0219 0.0237 -0.0009 0.0014 -0.0029 C32 0.0338 0.0371 0.0264 -0.0004 0.0058 0.0060 C33 0.0410 0.0475 0.0356 -0.0050 0.0094 0.0140 C34 0.0320 0.0316 0.0446 -0.0045 0.0003 0.0096 C35 0.0325 0.0230 0.0325 0.0017 -0.0035 -0.0015 C36 0.0267 0.0246 0.0251 0.0002 0.0019 -0.0029 C37 0.0348 0.0329 0.0254 0.0064 0.0017 -0.0008 C38 0.0474 0.0378 0.0258 0.0075 -0.0028 0.0019 C39 0.0651 0.0353 0.0250 0.0124 0.0008 -0.0034 C40 0.0554 0.0271 0.0261 0.0054 0.0075 -0.0067 C41 0.0370 0.0220 0.0215 0.0022 0.0095 -0.0015 C42 0.0305 0.0235 0.0286 0.0022 0.0126 -0.0014 C43 0.0363 0.0300 0.0488 0.0091 0.0146 -0.0069 C44 0.0291 0.0353 0.0699 0.0119 0.0107 -0.0118 C45 0.0219 0.0348 0.0568 0.0064 0.0024 -0.0073 C46 0.0199 0.0244 0.0342 -0.0006 0.0073 -0.0008 C47 0.0142 0.0257 0.0331 -0.0003 0.0029 -0.0039 C48 0.0169 0.0282 0.0287 -0.0019 0.0034 -0.0005 C49 0.0163 0.0237 0.0322 -0.0029 0.0033 -0.0006 C50 0.0136 0.0250 0.0304 -0.0015 0.0032 -0.0021 C51 0.0204 0.0223 0.0347 -0.0003 0.0040 -0.0016 C52 0.0250 0.0284 0.0330 0.0028 0.0034 -0.0042 C53 0.0201 0.0326 0.0306 -0.0038 0.0033 -0.0044 C54 0.0274 0.0450 0.0315 -0.0047 0.0016 -0.0020 C55 0.0333 0.0500 0.0324 -0.0158 0.0017 -0.0046 C56 0.0331 0.0389 0.0418 -0.0173 0.0019 0.0001 C57 0.0223 0.0310 0.0380 -0.0102 0.0031 -0.0025 C58 0.0274 0.0252 0.0459 -0.0092 0.0006 0.0004 C59 0.0238 0.0235 0.0426 -0.0032 0.0004 -0.0003 C60 0.0139 0.0244 0.0344 -0.0031 0.0026 -0.0028 C61 0.0133 0.0250 0.0320 -0.0041 0.0029 -0.0033 C62 0.0171 0.0286 0.0316 -0.0060 0.0015 -0.0019 C63 0.0862 0.0758 0.1617 0.0000 0.0309 0.0000 C64 0.1112 0.2032 0.1200 0.0000 0.0762 0.0000 C65 0.1795 0.0554 0.0494 0.0000 0.0524 0.0000 Cl1 0.0637 0.0990 0.0672 -0.0115 0.0005 0.0333 Cl2 0.1086 0.1615 0.0988 -0.0358 0.0514 -0.0712 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' Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 '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 . 112.04(2) yes P1 . Cu1 N1 . 111.02(6) yes P2 . Cu1 N1 . 104.99(6) yes P1 . Cu1 N2 . 114.25(6) yes P2 . Cu1 N2 . 127.85(6) yes N1 . Cu1 N2 . 79.52(8) yes Cu1 . P1 C1 . 118.28(8) yes Cu1 . P1 C7 . 113.84(8) yes C1 . P1 C7 . 105.01(11) yes Cu1 . P1 C13 . 112.68(8) yes C1 . P1 C13 . 101.23(11) yes C7 . P1 C13 . 104.15(11) yes Cu1 . P2 C24 . 113.84(8) yes Cu1 . P2 C25 . 109.70(8) yes C24 . P2 C25 . 102.99(11) yes Cu1 . P2 C31 . 123.42(8) yes C24 . P2 C31 . 102.56(11) yes C25 . P2 C31 . 101.97(11) yes F1 5_556 P3 F3 5_556 89.31(10) yes F1 5_556 P3 F7 5_556 90.60(9) yes F3 5_556 P3 F7 5_556 91.76(12) yes F1 5_556 P3 F1 . 88.71(13) yes F3 5_556 P3 F1 . 88.94(11) yes F7 5_556 P3 F1 . 179.01(11) yes F1 5_556 P3 F3 . 88.94(11) yes F3 5_556 P3 F3 . 177.55(17) yes F7 5_556 P3 F3 . 89.97(12) yes F1 . P3 F3 . 89.31(10) yes F1 5_556 P3 F7 . 179.01(11) yes F3 5_556 P3 F7 . 89.97(12) yes F7 5_556 P3 F7 . 90.11(14) yes F1 . P3 F7 . 90.60(9) yes F3 . P3 F7 . 91.76(12) yes F5 6_565 P4 F6 6_565 177.18(14) yes F5 6_565 P4 F2 . 90.5(2) yes F6 6_565 P4 F2 . 91.52(19) yes F5 6_565 P4 F4 . 87.30(13) yes F6 6_565 P4 F4 . 90.60(12) yes F2 . P4 F4 . 176.9(3) yes F5 6_565 P4 F5 . 89.5(2) yes F6 6_565 P4 F5 . 88.52(13) yes F2 . P4 F5 . 90.5(2) yes F4 . P4 F5 . 87.30(13) yes F5 6_565 P4 F6 . 88.52(13) yes F6 6_565 P4 F6 . 93.38(19) yes F2 . P4 F6 . 91.52(19) yes F4 . P4 F6 . 90.60(12) yes F5 . P4 F6 . 177.18(14) yes Cu1 . N1 C37 . 127.42(17) yes Cu1 . N1 C41 . 113.94(17) yes C37 . N1 C41 . 118.4(2) yes Cu1 . N2 C42 . 113.95(17) yes Cu1 . N2 C46 . 128.02(16) yes C42 . N2 C46 . 117.9(2) yes C18 . O1 C19 . 119.34(18) yes C64 . O2 C65 . 128.3(7) yes P1 . C1 C2 . 118.0(2) yes P1 . C1 C6 . 123.2(2) yes C2 . C1 C6 . 118.8(2) yes C1 . C2 C3 . 120.3(3) yes C1 . C2 H21 . 119.8 no C3 . C2 H21 . 119.9 no C2 . C3 C4 . 120.3(3) yes C2 . C3 H31 . 119.9 no C4 . C3 H31 . 119.8 no C3 . C4 C5 . 119.8(3) yes C3 . C4 H41 . 120.1 no C5 . C4 H41 . 120.1 no C4 . C5 C6 . 120.4(3) yes C4 . C5 H51 . 119.8 no C6 . C5 H51 . 119.8 no C1 . C6 C5 . 120.4(3) yes C1 . C6 H61 . 119.8 no C5 . C6 H61 . 119.8 no P1 . C7 C8 . 116.75(17) yes P1 . C7 C12 . 123.71(18) yes C8 . C7 C12 . 119.5(2) yes C7 . C8 C9 . 120.6(2) yes C7 . C8 H81 . 119.8 no C9 . C8 H81 . 119.7 no C8 . C9 C10 . 119.5(2) yes C8 . C9 H91 . 120.2 no C10 . C9 H91 . 120.3 no C9 . C10 C11 . 120.2(2) yes C9 . C10 H101 . 119.7 no C11 . C10 H101 . 120.0 no C10 . C11 C12 . 120.3(2) yes C10 . C11 H111 . 119.8 no C12 . C11 H111 . 119.9 no C7 . C12 C11 . 119.8(2) yes C7 . C12 H121 . 120.1 no C11 . C12 H121 . 120.1 no P1 . C13 C14 . 122.9(2) yes P1 . C13 C18 . 119.62(19) yes C14 . C13 C18 . 117.4(2) yes C13 . C14 C15 . 120.6(3) yes C13 . C14 H141 . 119.6 no C15 . C14 H141 . 119.8 no C14 . C15 C16 . 120.5(3) yes C14 . C15 H151 . 119.6 no C16 . C15 H151 . 119.9 no C15 . C16 C17 . 120.1(3) yes C15 . C16 H161 . 120.0 no C17 . C16 H161 . 120.0 no C16 . C17 C18 . 119.1(3) yes C16 . C17 H171 . 120.5 no C18 . C17 H171 . 120.4 no O1 . C18 C13 . 118.3(2) yes O1 . C18 C17 . 119.2(2) yes C13 . C18 C17 . 122.3(2) yes O1 . C19 C20 . 122.4(2) yes O1 . C19 C24 . 115.5(2) yes C20 . C19 C24 . 122.1(2) yes C19 . C20 C21 . 118.8(2) yes C19 . C20 H201 . 120.7 no C21 . C20 H201 . 120.6 no C20 . C21 C22 . 120.7(2) yes C20 . C21 H211 . 119.7 no C22 . C21 H211 . 119.6 no C21 . C22 C23 . 120.2(2) yes C21 . C22 H221 . 119.9 no C23 . C22 H221 . 119.9 no C22 . C23 C24 . 120.5(2) yes C22 . C23 H231 . 119.7 no C24 . C23 H231 . 119.8 no P2 . C24 C23 . 123.89(19) yes P2 . C24 C19 . 118.43(17) yes C23 . C24 C19 . 117.7(2) yes P2 . C25 C26 . 123.12(18) yes P2 . C25 C30 . 117.42(18) yes C26 . C25 C30 . 119.4(2) yes C25 . C26 C27 . 120.0(2) yes C25 . C26 H261 . 120.1 no C27 . C26 H261 . 120.0 no C26 . C27 C28 . 120.5(2) yes C26 . C27 H271 . 119.8 no C28 . C27 H271 . 119.7 no C27 . C28 C29 . 120.1(2) yes C27 . C28 H281 . 119.9 no C29 . C28 H281 . 119.9 no C28 . C29 C30 . 119.6(2) yes C28 . C29 H291 . 120.1 no C30 . C29 H291 . 120.3 no C25 . C30 C29 . 120.3(2) yes C25 . C30 H301 . 119.9 no C29 . C30 H301 . 119.8 no P2 . C31 C32 . 122.68(19) yes P2 . C31 C36 . 119.16(18) yes C32 . C31 C36 . 118.1(2) yes C31 . C32 C33 . 120.7(3) yes C31 . C32 H321 . 119.7 no C33 . C32 H321 . 119.6 no C32 . C33 C34 . 120.6(3) yes C32 . C33 H331 . 119.7 no C34 . C33 H331 . 119.7 no C33 . C34 C35 . 119.4(3) yes C33 . C34 H341 . 120.2 no C35 . C34 H341 . 120.4 no C34 . C35 C36 . 120.2(2) yes C34 . C35 H351 . 119.9 no C36 . C35 H351 . 119.9 no C31 . C36 C35 . 121.0(2) yes C31 . C36 H361 . 119.5 no C35 . C36 H361 . 119.5 no N1 . C37 C38 . 123.7(3) yes N1 . C37 H371 . 118.2 no C38 . C37 H371 . 118.1 no C37 . C38 C39 . 117.7(3) yes C37 . C38 H381 . 121.3 no C39 . C38 H381 . 121.1 no C38 . C39 C40 . 120.1(3) yes C38 . C39 H391 . 120.1 no C40 . C39 H391 . 119.8 no C39 . C40 C41 . 118.5(3) yes C39 . C40 H401 . 120.8 no C41 . C40 H401 . 120.7 no C40 . C41 N1 . 121.6(3) yes C40 . C41 C42 . 122.1(2) yes N1 . C41 C42 . 116.3(2) yes C41 . C42 N2 . 116.0(2) yes C41 . C42 C43 . 121.4(2) yes N2 . C42 C43 . 122.7(3) yes C42 . C43 C44 . 118.8(3) yes C42 . C43 H431 . 120.6 no C44 . C43 H431 . 120.7 no C43 . C44 C45 . 118.9(3) yes C43 . C44 H441 . 120.4 no C45 . C44 H441 . 120.7 no C44 . C45 C46 . 120.0(3) yes C44 . C45 H451 . 120.0 no C46 . C45 H451 . 120.0 no C45 . C46 N2 . 121.5(2) yes C45 . C46 C47 . 118.4(2) yes N2 . C46 C47 . 120.0(2) yes C46 . C47 C48 . 119.2(2) yes C46 . C47 C60 . 120.7(2) yes C48 . C47 C60 . 119.7(2) yes C47 . C48 C49 . 121.1(2) yes C47 . C48 H481 . 119.4 no C49 . C48 H481 . 119.5 no C48 . C49 C50 . 120.7(2) yes C48 . C49 H491 . 119.7 no C50 . C49 H491 . 119.7 no C49 . C50 C51 . 121.4(2) yes C49 . C50 C61 . 119.2(2) yes C51 . C50 C61 . 119.3(2) yes C50 . C51 C52 . 121.0(2) yes C50 . C51 H511 . 119.5 no C52 . C51 H511 . 119.5 no C51 . C52 C53 . 121.2(2) yes C51 . C52 H521 . 119.4 no C53 . C52 H521 . 119.5 no C52 . C53 C54 . 121.7(3) yes C52 . C53 C62 . 119.0(2) yes C54 . C53 C62 . 119.3(3) yes C53 . C54 C55 . 120.1(3) yes C53 . C54 H541 . 119.9 no C55 . C54 H541 . 119.9 no C54 . C55 C56 . 121.0(3) yes C54 . C55 H551 . 119.4 no C56 . C55 H551 . 119.5 no C55 . C56 C57 . 120.9(3) yes C55 . C56 H561 . 119.6 no C57 . C56 H561 . 119.5 no C56 . C57 C58 . 122.6(3) yes C56 . C57 C62 . 118.4(3) yes C58 . C57 C62 . 118.9(2) yes C57 . C58 C59 . 121.5(2) yes C57 . C58 H581 . 119.3 no C59 . C58 H581 . 119.2 no C58 . C59 C60 . 121.3(3) yes C58 . C59 H591 . 119.4 no C60 . C59 H591 . 119.3 no C59 . C60 C47 . 122.9(2) yes C59 . C60 C61 . 118.2(2) yes C47 . C60 C61 . 118.9(2) yes C60 . C61 C50 . 120.3(2) yes C60 . C61 C62 . 120.3(2) yes C50 . C61 C62 . 119.3(2) yes C61 . C62 C57 . 119.6(2) yes C61 . C62 C53 . 120.2(2) yes C57 . C62 C53 . 120.2(2) yes H632 6_555 C63 C64 . 110.1 no H632 6_555 C63 H631 . 109.5 no C64 . C63 H631 . 108.2 no H632 6_555 C63 H632 . 109.5 no C64 . C63 H632 . 110.1 no H631 . C63 H632 . 109.5 no H642 6_555 C64 C63 . 106.1 no H642 6_555 C64 O2 . 105.4 no C63 . C64 O2 . 123.9(7) yes H642 6_555 C64 H642 . 109.5 no C63 . C64 H642 . 106.1 no O2 . C64 H642 . 105.4 no H651 6_555 C65 O2 . 103.5 no H651 6_555 C65 C66 . 105.9 no O2 . C65 C66 . 122.5(8) yes H651 6_555 C65 H651 . 116.4 no O2 . C65 H651 . 103.5 no C66 . C65 H651 . 105.9 no C65 . C66 H663 6_555 111.7 no C65 . C66 H661 . 106.7 no H663 6_555 C66 H661 . 110.9 no C65 . C66 H663 . 111.7 no H663 6_555 C66 H663 . 105.0 no H661 . C66 H663 . 110.9 no Cl1 . C67 Cl2 . 126.2(4) yes Cl1 . C67 H671 . 105.1 no Cl2 . C67 H671 . 105.1 no Cl1 . C67 H672 . 105.1 no Cl2 . C67 H672 . 105.3 no H671 . C67 H672 . 109.5 no Cl3 . C68 Cl4 . 98.1(5) yes Cl3 . C68 H681 . 114.7 no Cl4 . C68 H681 . 115.4 no Cl3 . C68 H682 . 109.9 no Cl4 . C68 H682 . 108.7 no H681 . C68 H682 . 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 . 2.2543(7) yes Cu1 P2 . 2.2876(7) yes Cu1 N1 . 2.098(2) yes Cu1 N2 . 2.089(2) yes P1 C1 . 1.818(3) yes P1 C7 . 1.824(2) yes P1 C13 . 1.834(2) yes P2 C24 . 1.838(2) yes P2 C25 . 1.820(2) yes P2 C31 . 1.836(2) yes P3 F1 5_556 1.6137(17) yes P3 F3 5_556 1.5944(19) yes P3 F7 5_556 1.5837(18) yes P3 F1 . 1.6137(17) yes P3 F3 . 1.5944(19) yes P3 F7 . 1.5837(18) yes P4 F5 6_565 1.615(2) yes P4 F6 6_565 1.585(2) yes P4 F2 . 1.569(3) yes P4 F4 . 1.593(2) yes P4 F5 . 1.615(2) yes P4 F6 . 1.585(2) yes N1 C37 . 1.338(3) yes N1 C41 . 1.346(3) yes N2 C42 . 1.361(3) yes N2 C46 . 1.354(3) yes O1 C18 . 1.399(3) yes O1 C19 . 1.387(3) yes O2 C64 . 1.286(12) yes O2 C65 . 1.347(10) yes C1 C2 . 1.394(4) yes C1 C6 . 1.391(4) yes C2 C3 . 1.388(4) yes C2 H21 . 0.950 no C3 C4 . 1.375(6) yes C3 H31 . 0.950 no C4 C5 . 1.380(6) yes C4 H41 . 0.950 no C5 C6 . 1.382(4) yes C5 H51 . 0.950 no C6 H61 . 0.950 no C7 C8 . 1.396(3) yes C7 C12 . 1.393(3) yes C8 C9 . 1.388(4) yes C8 H81 . 0.950 no C9 C10 . 1.389(4) yes C9 H91 . 0.950 no C10 C11 . 1.385(4) yes C10 H101 . 0.950 no C11 C12 . 1.390(4) yes C11 H111 . 0.950 no C12 H121 . 0.950 no C13 C14 . 1.410(4) yes C13 C18 . 1.388(4) yes C14 C15 . 1.384(4) yes C14 H141 . 0.950 no C15 C16 . 1.383(5) yes C15 H151 . 0.950 no C16 C17 . 1.384(4) yes C16 H161 . 0.950 no C17 C18 . 1.388(4) yes C17 H171 . 0.950 no C19 C20 . 1.385(3) yes C19 C24 . 1.400(3) yes C20 C21 . 1.391(4) yes C20 H201 . 0.950 no C21 C22 . 1.376(4) yes C21 H211 . 0.950 no C22 C23 . 1.394(4) yes C22 H221 . 0.950 no C23 C24 . 1.401(3) yes C23 H231 . 0.950 no C25 C26 . 1.394(3) yes C25 C30 . 1.398(3) yes C26 C27 . 1.379(3) yes C26 H261 . 0.950 no C27 C28 . 1.390(4) yes C27 H271 . 0.950 no C28 C29 . 1.384(4) yes C28 H281 . 0.950 no C29 C30 . 1.391(3) yes C29 H291 . 0.950 no C30 H301 . 0.950 no C31 C32 . 1.395(4) yes C31 C36 . 1.399(3) yes C32 C33 . 1.391(4) yes C32 H321 . 0.950 no C33 C34 . 1.383(4) yes C33 H331 . 0.950 no C34 C35 . 1.389(4) yes C34 H341 . 0.950 no C35 C36 . 1.389(4) yes C35 H351 . 0.950 no C36 H361 . 0.950 no C37 C38 . 1.381(4) yes C37 H371 . 0.950 no C38 C39 . 1.383(4) yes C38 H381 . 0.950 no C39 C40 . 1.381(5) yes C39 H391 . 0.950 no C40 C41 . 1.401(4) yes C40 H401 . 0.950 no C41 C42 . 1.485(4) yes C42 C43 . 1.393(4) yes C43 C44 . 1.382(5) yes C43 H431 . 0.950 no C44 C45 . 1.381(4) yes C44 H441 . 0.950 no C45 C46 . 1.396(4) yes C45 H451 . 0.950 no C46 C47 . 1.484(4) yes C47 C48 . 1.399(3) yes C47 C60 . 1.416(4) yes C48 C49 . 1.386(4) yes C48 H481 . 0.950 no C49 C50 . 1.395(4) yes C49 H491 . 0.950 no C50 C51 . 1.444(4) yes C50 C61 . 1.419(3) yes C51 C52 . 1.348(4) yes C51 H511 . 0.950 no C52 C53 . 1.442(4) yes C52 H521 . 0.950 no C53 C54 . 1.399(4) yes C53 C62 . 1.415(4) yes C54 C55 . 1.401(4) yes C54 H541 . 0.950 no C55 C56 . 1.371(5) yes C55 H551 . 0.950 no C56 C57 . 1.411(4) yes C56 H561 . 0.950 no C57 C58 . 1.425(4) yes C57 C62 . 1.424(4) yes C58 C59 . 1.357(4) yes C58 H581 . 0.950 no C59 C60 . 1.442(4) yes C59 H591 . 0.950 no C60 C61 . 1.420(4) yes C61 C62 . 1.431(4) yes C63 H632 6_555 0.950 no C63 C64 . 1.386(15) yes C63 H631 . 0.950 no C63 H632 . 0.950 no C64 H642 6_555 0.950 no C64 H642 . 0.950 no C65 H651 6_555 1.030 no C65 C66 . 1.488(5) yes C65 H651 . 1.030 no C66 H663 6_555 0.852 no C66 H661 . 0.972 no C66 H663 . 0.852 no C67 Cl1 . 1.641(4) yes C67 Cl2 . 1.684(4) yes C67 H671 . 0.950 no C67 H672 . 0.950 no Cl3 C68 . 1.642(5) yes C68 Cl4 . 1.632(5) yes C68 H681 . 0.950 no C68 H682 . 0.950 no loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag -1 1 4 x -2 10 2 x -3 9 3 x 3 23 1 x -1 13 1 x 0 20 2 x -4 10 6 x 2 22 1 x -2 8 10 x -1 13 7 x -2 16 2 x -4 6 4 x 1 17 1 x -1 15 1 x 0 2 6 x -1 9 6 x 0 4 5 x 1 15 0 x -1 3 5 x -13 1 8 x 13 27 1 x -2 12 4 x 18 4 2 x -3 13 4 x 5 1 0 x -5 9 1 x 0 20 0 x -10 0 7 x 1 9 0 x -6 2 5 x 11 1 0 x -4 6 2 x 1 5 2 x -6 8 2 x 2 12 5 x 10 2 4 x -5 5 9 x 2 6 2 x -1 11 4 x -7 3 2 x 8 4 2 x -8 4 8 x -2 4 8 x -5 1 2 x -8 0 1 x 6 0 2 x 5 13 0 x -4 4 2 x -15 1 9 x 6 4 2 x 12 0 0 x -8 2 4 x -8 6 2 x -2 0 3 x 3 3 2 x 7 19 0 x 12 0 2 x 14 4 1 x 4 10 0 x -13 5 6 x 4 4 1 x -19 5 8 x 4 6 1 x 9 17 1 x 2 16 1 x 9 15 1 x -1 13 2 x 6 6 0 x 1 17 2 x -3 17 1 x 5 7 0 x -5 11 1 x 0 14 0 x 5 17 0 x 1 19 2 x 2 14 0 x 5 17 1 x