#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:09:41 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257316 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556535.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_1556535 loop_ _publ_author_name 'Khorloo, Michidmaa' 'Cheng, Yanhua' 'Zhang, Haoke' 'Chen, Ming' 'Sung, Herman H. Y.' 'Williams, Ian D.' 'Lam, Jacky W. Y.' 'Tang, Ben Zhong' _publ_section_title ; Polymorph selectivity of an AIE luminogen under nano-confinement to visualize polymer microstructures ; _journal_issue 4 _journal_name_full 'Chemical Science' _journal_page_first 997 _journal_page_last 1005 _journal_paper_doi 10.1039/C9SC04239C _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'F6 P, C34 H28 N' _chemical_formula_sum 'C34 H28 F6 N P' _chemical_formula_weight 595.54 _chemical_name_common TPE-Py _chemical_name_systematic TPE-EP-Y _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2018-11-16 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2019-05-22 deposited with the CCDC. 2019-12-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.168(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 24.8939(7) _cell_length_b 9.1783(2) _cell_length_c 12.5794(3) _cell_measurement_reflns_used 6010 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 73.6250 _cell_measurement_theta_min 5.1320 _cell_volume 2845.03(12) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3577 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.914 _diffrn_measured_fraction_theta_max 0.915 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 82.00 138.00 1.00 20.00 -- 106.99 -30.00 -60.00 56 2 \w -109.00 -14.00 1.00 8.00 -- -40.57 -37.00 0.00 95 3 \w -91.00 -2.00 1.00 8.00 -- -40.57 125.00-120.00 89 4 \w -67.00 36.00 1.00 8.00 -- -40.57 37.00-180.00 103 5 \w 78.00 158.00 1.00 20.00 -- 106.99 61.00 -90.00 80 6 \w 48.00 117.00 1.00 20.00 -- 106.99-125.00 -30.00 69 7 \w 31.00 138.00 1.00 20.00 -- 106.99 -30.00 90.00 107 8 \w 32.00 117.00 1.00 20.00 -- 106.99-125.00 120.00 85 9 \w 94.00 173.00 1.00 20.00 -- 106.99 125.00 90.00 79 10 \w 29.00 67.00 1.00 20.00 -- 106.99 -30.00 -60.00 38 11 \w 96.00 171.00 1.00 20.00 -- 106.99 125.00 150.00 75 12 \w 28.00 141.00 1.00 20.00 -- 106.99 -77.00 120.00 113 ; _diffrn_measurement_device 'kappa diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0309900000 _diffrn_orient_matrix_UB_12 -0.1428328000 _diffrn_orient_matrix_UB_13 -0.0298507000 _diffrn_orient_matrix_UB_21 -0.0530776000 _diffrn_orient_matrix_UB_22 0.0726909000 _diffrn_orient_matrix_UB_23 0.0221994000 _diffrn_orient_matrix_UB_31 -0.0114693000 _diffrn_orient_matrix_UB_32 0.0498615000 _diffrn_orient_matrix_UB_33 -0.1179998000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_unetI/netI 0.0300 _diffrn_reflns_Laue_measured_fraction_full 0.914 _diffrn_reflns_Laue_measured_fraction_max 0.915 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 14173 _diffrn_reflns_point_group_measured_fraction_full 0.914 _diffrn_reflns_point_group_measured_fraction_max 0.915 _diffrn_reflns_theta_full 66.500 _diffrn_reflns_theta_max 67.499 _diffrn_reflns_theta_min 5.386 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 0.80 _diffrn_source_power 0.040 _diffrn_source_target Cu _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.422 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.84224 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.390 _exptl_crystal_description plate _exptl_crystal_F_000 1232 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.949 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 389 _refine_ls_number_reflns 4687 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0869 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+11.2920P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2128 _refine_ls_wR_factor_ref 0.2163 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4216 _reflns_number_total 4687 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc04239c2.cif _cod_data_source_block khor2a _cod_depositor_comments ;Adding full bibliography for 1556534--1556535.cif. Adding full bibliography for 1556534--1556535.cif. ; _cod_original_cell_volume 2845.01(13) _cod_database_code 1556535 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.972 _shelx_estimated_absorpt_t_min 0.764 _reflns_odcompleteness_completeness 99.72 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(P1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003 3. Others Fixed Sof: P1(0.9) P1A(0.1) 4.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46) 4.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C) ; _shelx_res_file ; khor2a.res created by SHELXL-2014/7 TITL khor2a in P2(1)/c 100K CELL 1.54184 24.893871 9.178269 12.579357 90 98.1675 90 ZERR 4 0.000728 0.000227 0.000305 0 0.0025 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N P UNIT 136 112 24 4 4 ISOR 0.005 0.003 P1A L.S. 10 PLAN 20 SIZE 0.02 0.08 0.2 TEMP -173 CONF fmap 2 acta 133 OMIT 0 135 OMIT -5 1 2 OMIT 5 4 9 OMIT 0 3 2 OMIT -3 1 9 OMIT -6 1 2 OMIT 4 4 2 OMIT -14 4 2 OMIT -6 0 2 OMIT 3 5 7 OMIT -13 2 7 OMIT -7 0 2 OMIT 15 2 2 OMIT -8 0 2 OMIT -18 4 7 OMIT -10 4 7 OMIT -3 4 5 OMIT -4 3 9 OMIT -4 7 9 OMIT -9 0 2 OMIT 5 6 9 OMIT -8 5 7 OMIT -8 1 2 OMIT -16 4 7 OMIT -5 7 2 OMIT -22 3 9 OMIT 1 1 9 OMIT -1 8 9 OMIT 2 2 5 OMIT -16 2 9 OMIT -2 3 2 OMIT -9 7 7 OMIT -9 1 2 OMIT -19 3 7 OMIT 0 9 2 OMIT 8 3 7 OMIT -6 3 7 OMIT -9 1 14 OMIT 7 5 7 OMIT 11 4 2 OMIT -14 3 5 OMIT 1 1 0 OMIT -8 6 9 OMIT 5 4 2 OMIT 2 4 9 OMIT -3 8 7 OMIT -13 0 2 OMIT 6 1 2 OMIT 0 6 2 OMIT -4 8 11 OMIT -3 2 9 OMIT 2 1 0 OMIT 2 0 0 OMIT 3 1 0 OMIT -12 1 2 OMIT 5 5 7 OMIT -7 8 5 OMIT 6 5 5 OMIT 14 6 7 OMIT 0 1 2 OMIT -3 5 9 OMIT 3 6 7 OMIT 2 3 11 OMIT 1 10 7 OMIT 0 1 14 OMIT -1 4 11 OMIT 12 1 2 OMIT -11 1 14 OMIT 4 4 7 OMIT 8 9 2 OMIT -1 2 9 OMIT 5 5 11 OMIT -13 6 9 OMIT 13 1 7 OMIT 4 2 9 OMIT -10 7 2 OMIT 1 8 7 OMIT -5 2 11 OMIT -6 1 7 OMIT 5 2 11 OMIT 11 5 7 OMIT -3 1 13 OMIT 9 3 7 OMIT -8 7 5 OMIT 17 0 2 OMIT -7 6 5 OMIT -19 5 7 OMIT 7 4 11 OMIT -7 9 7 OMIT 2 3 9 OMIT 8 6 7 OMIT -10 6 7 OMIT 17 1 7 OMIT -3 0 4 OMIT 10 5 7 OMIT 6 3 14 OMIT -20 6 7 OMIT -24 1 7 OMIT -8 3 2 OMIT 7 3 7 OMIT -11 6 11 OMIT -9 6 4 OMIT -17 2 7 OMIT 2 4 7 OMIT 9 1 2 OMIT -1 8 5 OMIT 2 7 9 OMIT 1 6 2 OMIT -1 1 7 OMIT -8 1 9 OMIT -16 6 7 OMIT -5 7 9 OMIT 3 4 2 OMIT -5 9 5 OMIT -8 0 14 OMIT 1 3 9 OMIT 10 4 7 OMIT 11 2 2 OMIT 14 1 9 OMIT -11 5 9 OMIT 11 1 7 OMIT 9 3 2 OMIT 0 6 9 OMIT -14 2 14 OMIT 6 1 9 OMIT 8 5 2 OMIT -12 3 2 OMIT -16 5 9 OMIT 0 6 5 OMIT 5 2 0 OMIT -15 3 7 OMIT -18 2 7 OMIT -3 3 14 OMIT 3 1 11 OMIT -13 6 7 OMIT 6 5 7 OMIT -9 1 9 OMIT -12 5 7 OMIT 1 9 5 OMIT -11 4 7 OMIT -16 7 9 OMIT -15 2 14 OMIT 13 5 2 OMIT -10 8 7 OMIT -11 1 7 OMIT -9 2 14 OMIT 2 1 4 OMIT 9 4 2 OMIT 6 3 2 OMIT 5 1 11 OMIT -3 7 9 OMIT 15 4 9 OMIT -5 3 12 OMIT -1 4 9 OMIT 18 3 7 OMIT -4 1 1 OMIT -2 10 2 OMIT 25 4 2 OMIT 22 0 2 OMIT -10 5 5 OMIT 5 3 7 OMIT 12 3 7 OMIT 4 10 5 OMIT 4 5 2 OMIT 8 7 9 OMIT 14 8 7 OMIT 17 4 2 OMIT -5 8 2 OMIT 3 4 7 OMIT -10 6 5 OMIT -2 6 10 OMIT 4 3 0 OMIT -6 2 13 OMIT -6 10 2 OMIT -6 2 2 OMIT 2 2 2 OMIT -9 4 14 OMIT 17 2 2 OMIT 11 8 2 OMIT 18 2 9 OMIT 0 1 7 OMIT -22 5 7 OMIT -14 6 5 OMIT -9 7 9 OMIT -15 6 7 OMIT -1 4 12 OMIT -3 7 5 OMIT 2 6 9 OMIT 16 1 2 OMIT 22 4 2 OMIT 8 5 9 OMIT -10 8 5 OMIT -5 9 2 OMIT -3 0 2 OMIT -11 4 4 OMIT 6 6 9 OMIT -19 7 7 OMIT -25 1 7 OMIT -19 2 7 OMIT -3 2 4 OMIT -8 2 13 OMIT -9 6 7 OMIT 7 6 9 OMIT -8 7 3 OMIT -11 10 4 OMIT -4 2 5 OMIT -4 9 9 OMIT -18 4 9 OMIT -13 1 9 OMIT 1 4 9 OMIT 20 3 9 OMIT 24 3 2 OMIT -6 3 4 OMIT -3 6 7 OMIT 9 0 2 OMIT 18 2 2 OMIT -9 3 11 OMIT -1 5 7 OMIT -4 8 2 OMIT -23 1 9 OMIT -20 0 2 OMIT -15 4 5 OMIT 10 6 7 OMIT -18 1 11 OMIT -10 6 2 OMIT -3 7 3 OMIT -19 2 11 OMIT -6 1 14 OMIT -13 8 5 OMIT 1 7 5 OMIT 7 8 7 OMIT -7 2 2 OMIT -15 1 2 OMIT -26 3 7 OMIT -3 10 2 OMIT 15 7 2 OMIT 23 1 2 OMIT 12 6 2 OMIT 4 1 0 OMIT -9 1 4 OMIT -19 3 2 OMIT -6 5 2 OMIT -6 3 5 OMIT -5 9 3 OMIT 1 1 2 OMIT 3 6 11 OMIT 24 1 2 OMIT -12 5 5 OMIT 8 6 11 OMIT -4 2 2 OMIT -11 3 9 OMIT -12 9 7 OMIT 14 3 9 OMIT 6 2 0 OMIT -8 8 7 OMIT -1 4 2 OMIT 14 2 2 OMIT -18 5 7 OMIT -5 1 14 OMIT 12 5 7 OMIT 15 0 2 OMIT -1 6 11 OMIT 0 1 9 OMIT 8 4 2 OMIT 4 2 11 OMIT -12 2 9 OMIT 10 7 7 OMIT 8 3 2 OMIT -11 5 12 OMIT 7 4 0 OMIT 4 3 7 OMIT -6 4 4 OMIT 2 0 4 OMIT 2 1 2 OMIT 2 10 5 OMIT -8 7 2 OMIT -6 6 5 OMIT -8 5 11 OMIT -2 8 9 OMIT 14 7 5 OMIT 0 4 3 OMIT -13 4 9 OMIT -7 8 9 OMIT -13 8 7 OMIT 5 11 2 OMIT 8 3 9 OMIT 12 3 2 OMIT 4 1 11 OMIT 13 7 9 OMIT 12 5 2 OMIT 0 10 2 OMIT 7 0 4 OMIT -8 9 2 OMIT 0 5 5 OMIT 1 8 2 OMIT -10 7 9 OMIT -3 8 5 OMIT -5 2 9 OMIT -27 2 2 OMIT 19 1 2 OMIT -6 8 7 OMIT 0 6 4 OMIT 15 6 7 OMIT 1 10 5 OMIT 16 0 2 OMIT -22 1 5 OMIT 2 7 2 OMIT -27 2 7 OMIT -12 5 2 OMIT 8 2 2 OMIT -8 4 2 OMIT 4 0 12 OMIT -8 6 5 OMIT 10 2 2 OMIT -2 3 13 OMIT 7 6 2 OMIT 1 6 5 OMIT -21 5 9 OMIT 6 5 1 OMIT -1 1 4 OMIT 2 3 0 OMIT -12 4 5 OMIT -8 5 2 OMIT -5 2 1 OMIT -9 9 5 OMIT -4 5 5 OMIT 5 3 11 OMIT 1 9 1 OMIT -7 2 7 OMIT 10 3 0 OMIT 12 2 0 OMIT -2 7 2 OMIT -10 5 2 OMIT -1 2 2 OMIT -21 4 9 OMIT -1 5 2 OMIT -1 5 11 OMIT 2 2 0 OMIT -20 3 9 OMIT 15 3 5 OMIT -11 7 9 OMIT -8 2 3 OMIT -9 1 10 OMIT -15 5 5 OMIT -10 2 2 OMIT -21 7 2 OMIT 2 6 7 OMIT -12 8 3 OMIT 2 1 9 OMIT -6 1 11 OMIT 3 0 4 OMIT -17 3 9 OMIT -5 3 4 OMIT -9 3 4 OMIT 13 3 2 OMIT -12 4 4 OMIT 3 7 4 OMIT 6 1 4 OMIT 2 4 2 OMIT -15 3 2 OMIT -2 7 3 OMIT -3 8 1 OMIT -3 4 4 OMIT -5 4 5 OMIT -13 1 4 OMIT 0 4 4 OMIT -14 1 2 OMIT 19 7 5 OMIT -11 1 4 OMIT -5 3 5 OMIT 5 4 5 OMIT -12 7 4 OMIT 1 3 10 OMIT -7 7 11 OMIT -2 5 2 OMIT -9 5 3 OMIT 0 0 12 OMIT -9 7 3 OMIT 10 5 2 OMIT 2 4 12 OMIT 0 10 3 OMIT -13 5 11 OMIT -4 1 2 OMIT -11 7 4 OMIT -3 10 4 OMIT 8 4 5 OMIT -3 1 12 OMIT -4 3 4 OMIT 11 0 0 OMIT 10 4 1 OMIT -6 1 5 OMIT 4 2 2 OMIT 27 1 0 OMIT -1 10 1 OMIT -1 7 5 OMIT -5 7 3 OMIT -6 0 12 OMIT 0 7 1 OMIT -20 6 5 OMIT 3 4 3 OMIT -7 1 12 OMIT -17 6 5 OMIT -7 7 2 OMIT -3 3 4 OMIT 0 2 0 OMIT 3 1 12 OMIT -9 2 7 OMIT -23 2 2 OMIT 5 8 5 OMIT 8 4 7 OMIT 1 2 0 OMIT -6 3 2 OMIT 4 5 5 OMIT 3 4 11 OMIT 12 1 0 OMIT -21 2 2 OMIT -1 8 2 OMIT -2 5 10 OMIT 9 5 3 OMIT 1 2 2 OMIT -7 5 2 OMIT 5 1 0 OMIT 0 1 1 OMIT 4 3 2 OMIT -6 8 1 OMIT 22 2 5 OMIT 27 0 0 OMIT -1 6 9 OMIT -16 5 3 OMIT -5 7 5 OMIT 3 3 9 OMIT 5 0 0 OMIT -3 1 4 OMIT 4 9 4 OMIT 4 6 2 OMIT -10 1 4 REM REM REM WGHT 0.098000 11.292000 FVAR 3.64853 PART 1 P1 5 0.081390 0.212860 0.170080 10.90000 0.03141 0.01734 = 0.01885 -0.00171 0.00308 -0.00150 PART 0 P1A 5 0.081445 0.242469 0.186089 10.10000 0.01520 0.01770 = 0.02191 -0.00236 0.00265 -0.00418 PART 1 F1 3 0.129828 0.099365 0.191372 11.00000 0.04774 0.04264 = 0.05246 0.01436 0.01914 0.01450 F2 3 0.032647 0.330428 0.149716 11.00000 0.03646 0.03884 = 0.06675 0.00081 0.00161 0.00678 F3 3 0.077914 0.190357 0.043775 11.00000 0.06376 0.05583 = 0.02938 0.00387 0.00858 -0.00826 F4 3 0.124948 0.343146 0.164073 11.00000 0.03844 0.03947 = 0.06181 0.00386 0.00727 -0.01016 F5 3 0.085321 0.240092 0.297328 11.00000 0.03323 0.06333 = 0.03503 -0.00373 0.00433 -0.00318 F6 3 0.038610 0.086876 0.178393 11.00000 0.04617 0.03868 = 0.04837 0.00016 0.01245 -0.01304 PART 0 N1 4 0.059652 0.784796 0.540667 11.00000 0.02584 0.04130 = 0.02460 0.00441 0.00297 0.00348 C1 1 0.026677 0.797868 0.629088 11.00000 0.03819 0.05953 = 0.02792 -0.00045 0.01074 0.00443 AFIX 137 H1A 2 -0.011907 0.791314 0.599967 11.00000 -1.50000 H1B 2 0.033935 0.891986 0.665060 11.00000 -1.50000 H1C 2 0.036139 0.718972 0.680860 11.00000 -1.50000 AFIX 0 C2 1 0.068884 0.653545 0.500044 11.00000 0.03134 0.03302 = 0.03357 0.00583 0.00374 0.00051 AFIX 43 H2 2 0.054447 0.569167 0.529351 11.00000 -1.20000 AFIX 0 C3 1 0.098888 0.638534 0.416644 11.00000 0.03612 0.02592 = 0.03395 -0.00133 0.00262 0.00351 AFIX 43 H3 2 0.104934 0.544617 0.388892 11.00000 -1.20000 AFIX 0 C4 1 0.120342 0.761685 0.373135 11.00000 0.02184 0.03698 = 0.02841 0.00644 0.00078 0.00007 C5 1 0.108448 0.896409 0.415323 11.00000 0.03198 0.02672 = 0.04055 0.00267 0.00949 0.00350 AFIX 43 H5 2 0.121270 0.983058 0.386133 11.00000 -1.20000 AFIX 0 C6 1 0.078606 0.905261 0.498047 11.00000 0.03330 0.03158 = 0.03533 0.00179 0.00503 -0.00089 AFIX 43 H6 2 0.071111 0.998085 0.525954 11.00000 -1.20000 AFIX 0 C7 1 0.155225 0.758548 0.288220 11.00000 0.02723 0.02795 = 0.03182 0.00419 0.00274 -0.00207 AFIX 43 H7 2 0.159409 0.845287 0.249012 11.00000 -1.20000 AFIX 0 C8 1 0.181149 0.639048 0.264150 11.00000 0.03104 0.03016 = 0.03039 0.00013 0.00573 -0.00183 AFIX 43 H8 2 0.174493 0.552375 0.301446 11.00000 -1.20000 AFIX 0 C10 1 0.333039 0.578880 -0.040573 11.00000 0.02808 0.02086 = 0.02332 0.00256 0.00428 0.00322 C11 1 0.293714 0.597069 0.037993 11.00000 0.02411 0.02538 = 0.02537 -0.00168 0.00180 -0.00074 C12 1 0.259025 0.717385 0.031532 11.00000 0.02814 0.02851 = 0.02738 -0.00023 0.00463 0.00205 AFIX 43 H12 2 0.260640 0.788969 -0.022469 11.00000 -1.20000 AFIX 0 C13 1 0.222017 0.732481 0.104324 11.00000 0.02620 0.02241 = 0.03305 0.00143 0.00345 0.00402 AFIX 43 H13 2 0.198394 0.814257 0.099099 11.00000 -1.20000 AFIX 0 C14 1 0.219206 0.628680 0.185053 11.00000 0.02838 0.03222 = 0.02739 -0.00209 0.00476 -0.00545 C15 1 0.254428 0.511154 0.192449 11.00000 0.04244 0.02490 = 0.02470 -0.00140 0.00635 -0.00145 AFIX 43 H15 2 0.253351 0.440461 0.247268 11.00000 -1.20000 AFIX 0 C16 1 0.291393 0.496166 0.119923 11.00000 0.03807 0.02203 = 0.02692 -0.00061 0.00329 0.00379 AFIX 43 H16 2 0.315537 0.415472 0.126424 11.00000 -1.20000 AFIX 0 C20 1 0.338783 0.449697 -0.089794 11.00000 0.02799 0.02440 = 0.02568 0.00170 0.00313 -0.00049 C21 1 0.300541 0.328242 -0.075963 11.00000 0.03516 0.01760 = 0.02281 -0.00123 0.00473 -0.00320 C22 1 0.244474 0.346593 -0.099266 11.00000 0.03208 0.01972 = 0.03261 -0.00226 0.00276 -0.00195 AFIX 43 H22 2 0.230093 0.431809 -0.135618 11.00000 -1.20000 AFIX 0 C23 1 0.209568 0.240731 -0.069522 11.00000 0.02095 0.03415 = 0.04753 -0.00336 0.00208 -0.00474 AFIX 43 H23 2 0.171402 0.253457 -0.085500 11.00000 -1.20000 AFIX 0 C24 1 0.230565 0.117004 -0.016671 11.00000 0.04076 0.02807 = 0.03825 -0.00066 0.00361 -0.01153 AFIX 43 H24 2 0.206792 0.047489 0.007667 11.00000 -1.20000 AFIX 0 C25 1 0.286212 0.093578 0.001116 11.00000 0.03895 0.02235 = 0.03845 0.00090 0.00194 -0.00218 AFIX 43 H25 2 0.300387 0.006343 0.034785 11.00000 -1.20000 AFIX 0 C26 1 0.320722 0.196865 -0.030095 11.00000 0.03323 0.02103 = 0.03182 -0.00079 0.00327 0.00541 AFIX 43 H26 2 0.358687 0.178898 -0.020433 11.00000 -1.20000 AFIX 0 C31 1 0.365723 0.711836 -0.057927 11.00000 0.02505 0.02136 = 0.02558 -0.00214 0.00478 0.00251 C32 1 0.366493 0.769805 -0.158876 11.00000 0.02664 0.02166 = 0.03429 0.00102 0.00659 -0.00158 AFIX 43 H32 2 0.346674 0.723550 -0.219739 11.00000 -1.20000 AFIX 0 C33 1 0.396144 0.895820 -0.172309 11.00000 0.03626 0.02262 = 0.03455 0.00421 0.01007 0.00355 AFIX 43 H33 2 0.395777 0.935845 -0.242054 11.00000 -1.20000 AFIX 0 C34 1 0.425985 0.962686 -0.085018 11.00000 0.02832 0.02287 = 0.04796 -0.00087 0.00952 0.00063 AFIX 43 H34 2 0.447042 1.046672 -0.094811 11.00000 -1.20000 AFIX 0 C35 1 0.425096 0.906701 0.017114 11.00000 0.02908 0.02434 = 0.03855 -0.00657 0.00564 0.00113 AFIX 43 H35 2 0.445350 0.952651 0.077629 11.00000 -1.20000 AFIX 0 C36 1 0.394325 0.782502 0.030774 11.00000 0.02771 0.02636 = 0.03034 -0.00597 0.00757 0.00293 AFIX 43 H36 2 0.392871 0.745926 0.100956 11.00000 -1.20000 AFIX 0 C41 1 0.384688 0.412697 -0.150839 11.00000 0.03082 0.02123 = 0.02675 0.00078 0.00627 0.00346 C42 1 0.374729 0.318957 -0.239717 11.00000 0.03319 0.02583 = 0.03114 -0.00203 0.00590 -0.00200 AFIX 43 H42 2 0.338737 0.288287 -0.265059 11.00000 -1.20000 AFIX 0 C43 1 0.417767 0.270807 -0.290866 11.00000 0.04026 0.02432 = 0.02679 -0.00178 0.00971 -0.00021 AFIX 43 H43 2 0.410841 0.207523 -0.351013 11.00000 -1.20000 AFIX 0 C44 1 0.469863 0.314097 -0.255004 11.00000 0.03332 0.02719 = 0.03725 0.00569 0.01407 0.00590 AFIX 43 H44 2 0.498941 0.278972 -0.289280 11.00000 -1.20000 AFIX 0 C45 1 0.480221 0.408800 -0.169028 11.00000 0.02815 0.03433 = 0.04131 -0.00284 0.00531 0.00460 AFIX 43 H45 2 0.516240 0.441054 -0.145810 11.00000 -1.20000 AFIX 0 C46 1 0.437786 0.457118 -0.116258 11.00000 0.02914 0.03443 = 0.03353 -0.00220 0.00090 0.00398 AFIX 43 H46 2 0.445208 0.520704 -0.056383 11.00000 -1.20000 AFIX 0 HKLF 4 REM khor2a in P2(1)/c 100K REM R1 = 0.0869 for 4216 Fo > 4sig(Fo) and 0.0932 for all 4687 data REM 389 parameters refined using 6 restraints END WGHT 0.1228 7.2867 REM Highest difference peak 0.949, deepest hole -0.426, 1-sigma level 0.103 Q1 1 0.0825 0.2819 0.0975 11.00000 0.05 0.95 Q2 1 0.0828 0.2758 0.2219 11.00000 0.05 0.82 Q3 1 0.0793 0.2725 -0.0303 11.00000 0.05 0.61 Q4 1 0.0836 0.2397 0.3806 11.00000 0.05 0.53 Q5 1 0.4187 0.5861 -0.1023 11.00000 0.05 0.44 Q6 1 0.3876 1.0905 -0.1293 11.00000 0.05 0.44 Q7 1 0.4704 0.1706 -0.2759 11.00000 0.05 0.43 Q8 1 0.1280 0.1442 0.1103 11.00000 0.05 0.41 Q9 1 0.4361 1.0425 -0.1341 11.00000 0.05 0.39 Q10 1 0.1235 0.4151 0.2469 11.00000 0.05 0.38 Q11 1 0.2516 0.9856 0.1638 11.00000 0.05 0.38 Q12 1 0.4278 0.5720 -0.0160 11.00000 0.05 0.37 Q13 1 0.1184 0.7616 0.2996 11.00000 0.05 0.36 Q14 1 0.3981 0.7079 -0.0432 11.00000 0.05 0.36 Q15 1 0.2474 0.1430 -0.1042 11.00000 0.05 0.36 Q16 1 0.0470 0.4137 0.1910 11.00000 0.05 0.35 Q17 1 0.3682 0.7707 -0.0881 11.00000 0.05 0.35 Q18 1 0.3679 0.7766 -0.0196 11.00000 0.05 0.35 Q19 1 0.3193 0.2850 -0.0252 11.00000 0.05 0.35 Q20 1 0.1174 0.1987 0.1739 11.00000 0.05 0.34 ; _shelx_res_checksum 14968 _olex2_date_sample_data_collection 2018-10-25 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.164 _oxdiff_exptl_absorpt_empirical_full_min 0.773 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.08139(14) 0.2129(3) 0.1701(2) 0.0226(6) Uani 0.9 1 d . . P A 1 P1A P 0.0814(11) 0.242(3) 0.186(2) 0.018(5) Uani 0.1 1 d . U P . . F1 F 0.12983(12) 0.0994(3) 0.1914(2) 0.0465(7) Uani 1 1 d . . . A 1 F2 F 0.03265(11) 0.3304(3) 0.1497(3) 0.0479(8) Uani 1 1 d . . . A 1 F3 F 0.07791(13) 0.1904(4) 0.0438(2) 0.0495(8) Uani 1 1 d . . . A 1 F4 F 0.12495(11) 0.3431(3) 0.1641(3) 0.0466(7) Uani 1 1 d . . . A 1 F5 F 0.08532(11) 0.2401(4) 0.2973(2) 0.0439(7) Uani 1 1 d . . . A 1 F6 F 0.03861(12) 0.0869(3) 0.1784(2) 0.0439(7) Uani 1 1 d . . . A 1 N1 N 0.05965(14) 0.7848(4) 0.5407(3) 0.0306(8) Uani 1 1 d . . . . . C1 C 0.0267(2) 0.7979(6) 0.6291(4) 0.0413(12) Uani 1 1 d . . . . . H1A H -0.0119 0.7913 0.6000 0.062 Uiso 1 1 calc GR . . . . H1B H 0.0339 0.8920 0.6651 0.062 Uiso 1 1 calc GR . . . . H1C H 0.0361 0.7190 0.6809 0.062 Uiso 1 1 calc GR . . . . C2 C 0.06888(17) 0.6535(5) 0.5000(4) 0.0327(10) Uani 1 1 d . . . . . H2 H 0.0544 0.5692 0.5294 0.039 Uiso 1 1 calc R . . . . C3 C 0.09889(18) 0.6385(5) 0.4166(4) 0.0322(10) Uani 1 1 d . . . . . H3 H 0.1049 0.5446 0.3889 0.039 Uiso 1 1 calc R . . . . C4 C 0.12034(16) 0.7617(5) 0.3731(3) 0.0293(9) Uani 1 1 d . . . . . C5 C 0.10845(18) 0.8964(5) 0.4153(4) 0.0327(10) Uani 1 1 d . . . . . H5 H 0.1213 0.9831 0.3861 0.039 Uiso 1 1 calc R . . . . C6 C 0.07861(18) 0.9053(5) 0.4980(4) 0.0334(10) Uani 1 1 d . . . . . H6 H 0.0711 0.9981 0.5260 0.040 Uiso 1 1 calc R . . . . C7 C 0.15523(17) 0.7585(5) 0.2882(3) 0.0291(9) Uani 1 1 d . . . . . H7 H 0.1594 0.8453 0.2490 0.035 Uiso 1 1 calc R . . . . C8 C 0.18115(17) 0.6390(5) 0.2641(3) 0.0304(9) Uani 1 1 d . . . . . H8 H 0.1745 0.5524 0.3014 0.036 Uiso 1 1 calc R . . . . C10 C 0.33304(16) 0.5789(4) -0.0406(3) 0.0240(8) Uani 1 1 d . . . . . C11 C 0.29371(16) 0.5971(5) 0.0380(3) 0.0251(8) Uani 1 1 d . . . . . C12 C 0.25902(17) 0.7174(5) 0.0315(3) 0.0279(9) Uani 1 1 d . . . . . H12 H 0.2606 0.7890 -0.0225 0.034 Uiso 1 1 calc R . . . . C13 C 0.22202(17) 0.7325(5) 0.1043(3) 0.0273(9) Uani 1 1 d . . . . . H13 H 0.1984 0.8143 0.0991 0.033 Uiso 1 1 calc R . . . . C14 C 0.21921(17) 0.6287(5) 0.1851(3) 0.0293(9) Uani 1 1 d . . . . . C15 C 0.25443(18) 0.5112(5) 0.1924(3) 0.0305(9) Uani 1 1 d . . . . . H15 H 0.2534 0.4405 0.2473 0.037 Uiso 1 1 calc R . . . . C16 C 0.29139(18) 0.4962(5) 0.1199(3) 0.0291(9) Uani 1 1 d . . . . . H16 H 0.3155 0.4155 0.1264 0.035 Uiso 1 1 calc R . . . . C20 C 0.33878(16) 0.4497(5) -0.0898(3) 0.0261(9) Uani 1 1 d . . . . . C21 C 0.30054(17) 0.3282(4) -0.0760(3) 0.0251(8) Uani 1 1 d . . . . . C22 C 0.24447(17) 0.3466(5) -0.0993(3) 0.0283(9) Uani 1 1 d . . . . . H22 H 0.2301 0.4318 -0.1356 0.034 Uiso 1 1 calc R . . . . C23 C 0.20957(17) 0.2407(5) -0.0695(4) 0.0345(10) Uani 1 1 d . . . . . H23 H 0.1714 0.2535 -0.0855 0.041 Uiso 1 1 calc R . . . . C24 C 0.23056(19) 0.1170(5) -0.0167(4) 0.0359(10) Uani 1 1 d . . . . . H24 H 0.2068 0.0475 0.0077 0.043 Uiso 1 1 calc R . . . . C25 C 0.28621(18) 0.0936(5) 0.0011(4) 0.0336(10) Uani 1 1 d . . . . . H25 H 0.3004 0.0063 0.0348 0.040 Uiso 1 1 calc R . . . . C26 C 0.32072(18) 0.1969(5) -0.0301(3) 0.0288(9) Uani 1 1 d . . . . . H26 H 0.3587 0.1789 -0.0204 0.035 Uiso 1 1 calc R . . . . C31 C 0.36572(16) 0.7118(4) -0.0579(3) 0.0239(8) Uani 1 1 d . . . . . C32 C 0.36649(17) 0.7698(4) -0.1589(3) 0.0273(9) Uani 1 1 d . . . . . H32 H 0.3467 0.7235 -0.2197 0.033 Uiso 1 1 calc R . . . . C33 C 0.39614(18) 0.8958(5) -0.1723(4) 0.0307(9) Uani 1 1 d . . . . . H33 H 0.3958 0.9358 -0.2421 0.037 Uiso 1 1 calc R . . . . C34 C 0.42598(17) 0.9627(5) -0.0850(4) 0.0327(10) Uani 1 1 d . . . . . H34 H 0.4470 1.0467 -0.0948 0.039 Uiso 1 1 calc R . . . . C35 C 0.42510(17) 0.9067(5) 0.0171(4) 0.0306(9) Uani 1 1 d . . . . . H35 H 0.4453 0.9527 0.0776 0.037 Uiso 1 1 calc R . . . . C36 C 0.39433(17) 0.7825(5) 0.0308(4) 0.0278(9) Uani 1 1 d . . . . . H36 H 0.3929 0.7459 0.1010 0.033 Uiso 1 1 calc R . . . . C41 C 0.38469(17) 0.4127(4) -0.1508(3) 0.0261(9) Uani 1 1 d . . . . . C42 C 0.37473(18) 0.3190(5) -0.2397(3) 0.0299(9) Uani 1 1 d . . . . . H42 H 0.3387 0.2883 -0.2651 0.036 Uiso 1 1 calc R . . . . C43 C 0.41777(19) 0.2708(5) -0.2909(3) 0.0300(9) Uani 1 1 d . . . . . H43 H 0.4108 0.2075 -0.3510 0.036 Uiso 1 1 calc R . . . . C44 C 0.46986(18) 0.3141(5) -0.2550(4) 0.0317(9) Uani 1 1 d . . . . . H44 H 0.4989 0.2790 -0.2893 0.038 Uiso 1 1 calc R . . . . C45 C 0.48022(18) 0.4088(5) -0.1690(4) 0.0346(10) Uani 1 1 d . . . . . H45 H 0.5162 0.4411 -0.1458 0.041 Uiso 1 1 calc R . . . . C46 C 0.43779(17) 0.4571(5) -0.1163(4) 0.0327(10) Uani 1 1 d . . . . . H46 H 0.4452 0.5207 -0.0564 0.039 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0314(9) 0.0173(11) 0.0189(10) -0.0017(8) 0.0031(7) -0.0015(8) P1A 0.015(6) 0.018(7) 0.022(7) -0.002(4) 0.003(4) -0.004(4) F1 0.0477(16) 0.0426(17) 0.0525(17) 0.0144(14) 0.0191(13) 0.0145(13) F2 0.0365(15) 0.0388(16) 0.067(2) 0.0008(15) 0.0016(13) 0.0068(13) F3 0.0638(19) 0.0558(19) 0.0294(15) 0.0039(13) 0.0086(13) -0.0083(15) F4 0.0384(15) 0.0395(17) 0.0618(19) 0.0039(14) 0.0073(13) -0.0102(12) F5 0.0332(14) 0.0633(19) 0.0350(15) -0.0037(14) 0.0043(11) -0.0032(13) F6 0.0462(15) 0.0387(16) 0.0484(16) 0.0002(13) 0.0125(12) -0.0130(13) N1 0.0258(17) 0.041(2) 0.0246(17) 0.0044(15) 0.0030(14) 0.0035(15) C1 0.038(2) 0.060(3) 0.028(2) 0.000(2) 0.0107(19) 0.004(2) C2 0.031(2) 0.033(2) 0.034(2) 0.0058(19) 0.0037(18) 0.0005(18) C3 0.036(2) 0.026(2) 0.034(2) -0.0013(18) 0.0026(18) 0.0035(18) C4 0.0218(19) 0.037(2) 0.028(2) 0.0064(19) 0.0008(15) 0.0001(17) C5 0.032(2) 0.027(2) 0.041(2) 0.0027(19) 0.0095(18) 0.0035(17) C6 0.033(2) 0.032(2) 0.035(2) 0.0018(19) 0.0050(18) -0.0009(18) C7 0.027(2) 0.028(2) 0.032(2) 0.0042(18) 0.0027(16) -0.0021(17) C8 0.031(2) 0.030(2) 0.030(2) 0.0001(18) 0.0057(17) -0.0018(18) C10 0.0281(19) 0.021(2) 0.0233(19) 0.0026(16) 0.0043(15) 0.0032(16) C11 0.0241(19) 0.025(2) 0.025(2) -0.0017(16) 0.0018(15) -0.0007(16) C12 0.028(2) 0.029(2) 0.027(2) -0.0002(17) 0.0046(16) 0.0021(16) C13 0.026(2) 0.022(2) 0.033(2) 0.0014(17) 0.0035(16) 0.0040(16) C14 0.028(2) 0.032(2) 0.027(2) -0.0021(18) 0.0048(16) -0.0054(17) C15 0.042(2) 0.025(2) 0.025(2) -0.0014(17) 0.0064(17) -0.0015(18) C16 0.038(2) 0.022(2) 0.027(2) -0.0006(17) 0.0033(17) 0.0038(17) C20 0.028(2) 0.024(2) 0.026(2) 0.0017(16) 0.0031(16) -0.0005(16) C21 0.035(2) 0.0176(19) 0.0228(19) -0.0012(16) 0.0047(16) -0.0032(16) C22 0.032(2) 0.020(2) 0.033(2) -0.0023(17) 0.0028(17) -0.0020(16) C23 0.021(2) 0.034(2) 0.048(3) -0.003(2) 0.0021(17) -0.0047(17) C24 0.041(2) 0.028(2) 0.038(2) -0.0007(19) 0.0036(19) -0.0115(19) C25 0.039(2) 0.022(2) 0.038(2) 0.0009(18) 0.0019(19) -0.0022(18) C26 0.033(2) 0.021(2) 0.032(2) -0.0008(17) 0.0033(17) 0.0054(16) C31 0.0250(19) 0.021(2) 0.0256(19) -0.0021(15) 0.0048(15) 0.0025(15) C32 0.027(2) 0.022(2) 0.034(2) 0.0010(17) 0.0066(16) -0.0016(16) C33 0.036(2) 0.023(2) 0.035(2) 0.0042(17) 0.0101(18) 0.0035(17) C34 0.028(2) 0.023(2) 0.048(3) -0.0009(19) 0.0095(18) 0.0006(16) C35 0.029(2) 0.024(2) 0.039(2) -0.0066(18) 0.0056(17) 0.0011(17) C36 0.028(2) 0.026(2) 0.030(2) -0.0060(17) 0.0076(16) 0.0029(16) C41 0.031(2) 0.021(2) 0.027(2) 0.0008(16) 0.0063(16) 0.0035(16) C42 0.033(2) 0.026(2) 0.031(2) -0.0020(18) 0.0059(17) -0.0020(18) C43 0.040(2) 0.024(2) 0.027(2) -0.0018(17) 0.0097(17) -0.0002(18) C44 0.033(2) 0.027(2) 0.037(2) 0.0057(19) 0.0141(18) 0.0059(18) C45 0.028(2) 0.034(2) 0.041(2) -0.003(2) 0.0053(18) 0.0046(18) C46 0.029(2) 0.034(2) 0.034(2) -0.0022(19) 0.0009(17) 0.0040(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle F1 P1 F2 179.0(3) F1 P1 F3 90.9(2) F1 P1 F4 89.7(2) F1 P1 F5 89.8(2) F2 P1 F4 89.6(2) F3 P1 F2 89.7(2) F3 P1 F4 89.5(2) F3 P1 F5 178.5(3) F5 P1 F2 89.6(2) F5 P1 F4 89.2(2) F6 P1 F1 90.7(2) F6 P1 F2 90.1(2) F6 P1 F3 91.7(2) F6 P1 F4 178.8(3) F6 P1 F5 89.7(2) F1 P1A F3 77.5(10) F2 P1A F1 160.0(17) F2 P1A F3 85.3(13) F2 P1A F4 101.1(16) F2 P1A F6 87.8(14) F4 P1A F1 87.6(14) F4 P1A F3 85.1(13) F4 P1A F6 160.3(17) F5 P1A F1 90.1(15) F5 P1A F2 104.9(17) F5 P1A F3 164.0(18) F5 P1A F4 104.5(16) F5 P1A F6 89.9(15) F6 P1A F1 78.8(10) F6 P1A F3 78.1(9) P1 F1 P1A 9.6(9) P1A F2 P1 11.4(9) P1 F3 P1A 7.6(9) P1A F4 P1 11.3(10) P1A F5 P1 9.8(11) P1 F6 P1A 9.5(9) C2 N1 C1 120.2(4) C2 N1 C6 119.9(4) C6 N1 C1 119.8(4) N1 C2 C3 121.4(4) C2 C3 C4 119.8(4) C3 C4 C7 124.6(4) C5 C4 C3 117.1(4) C5 C4 C7 118.3(4) C6 C5 C4 120.8(4) N1 C6 C5 121.0(4) C8 C7 C4 122.5(4) C7 C8 C14 126.0(4) C11 C10 C31 115.1(3) C20 C10 C11 121.4(4) C20 C10 C31 123.4(4) C12 C11 C10 120.5(4) C16 C11 C10 121.0(4) C16 C11 C12 118.6(4) C13 C12 C11 120.0(4) C12 C13 C14 120.9(4) C13 C14 C8 123.3(4) C15 C14 C8 117.9(4) C15 C14 C13 118.8(4) C14 C15 C16 120.3(4) C15 C16 C11 121.3(4) C10 C20 C21 119.3(4) C10 C20 C41 124.6(4) C21 C20 C41 115.8(4) C22 C21 C20 121.4(4) C22 C21 C26 118.7(4) C26 C21 C20 119.6(4) C23 C22 C21 120.3(4) C24 C23 C22 119.8(4) C23 C24 C25 120.4(4) C26 C25 C24 119.8(4) C25 C26 C21 120.7(4) C32 C31 C10 121.8(4) C32 C31 C36 119.0(4) C36 C31 C10 119.2(4) C31 C32 C33 120.5(4) C34 C33 C32 120.5(4) C33 C34 C35 119.7(4) C34 C35 C36 119.8(4) C31 C36 C35 120.5(4) C42 C41 C20 118.9(4) C46 C41 C20 122.1(4) C46 C41 C42 118.7(4) C43 C42 C41 120.0(4) C44 C43 C42 120.6(4) C43 C44 C45 120.2(4) C44 C45 C46 120.1(4) C41 C46 C45 120.4(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P1 F1 1.587(4) P1 F2 1.617(4) P1 F3 1.592(4) P1 F4 1.623(4) P1 F5 1.609(4) P1 F6 1.585(4) P1A F1 1.78(3) P1A F2 1.48(3) P1A F3 1.84(3) P1A F4 1.48(3) P1A F5 1.39(3) P1A F6 1.78(3) N1 C1 1.478(6) N1 C2 1.341(6) N1 C6 1.343(6) C2 C3 1.378(6) C3 C4 1.395(6) C4 C5 1.394(6) C4 C7 1.470(6) C5 C6 1.364(6) C7 C8 1.329(6) C8 C14 1.471(6) C10 C11 1.496(6) C10 C20 1.355(6) C10 C31 1.500(6) C11 C12 1.397(6) C11 C16 1.393(6) C12 C13 1.395(6) C13 C14 1.401(6) C14 C15 1.385(6) C15 C16 1.392(6) C20 C21 1.492(6) C20 C41 1.503(6) C21 C22 1.395(6) C21 C26 1.399(6) C22 C23 1.390(6) C23 C24 1.381(7) C24 C25 1.388(7) C25 C26 1.374(6) C31 C32 1.379(6) C31 C36 1.395(6) C32 C33 1.395(6) C33 C34 1.379(7) C34 C35 1.387(7) C35 C36 1.398(6) C41 C42 1.405(6) C41 C46 1.393(6) C42 C43 1.397(6) C43 C44 1.370(7) C44 C45 1.383(7) C45 C46 1.397(6) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion F1 P1 F3 P1A -134(8) F1 P1 F4 P1A -125(6) F1 P1 F5 P1A 134(8) F1 P1 F6 P1A 125(6) F1 P1A F2 P1 0.6(5) F1 P1A F3 P1 41(7) F1 P1A F4 P1 47(5) F1 P1A F5 P1 -40(7) F1 P1A F6 P1 -49(6) F2 P1 F3 P1A 45(7) F2 P1 F4 P1A 55(6) F2 P1 F5 P1A -45(7) F2 P1 F6 P1A -55(6) F2 P1A F1 P1 -0.7(6) F2 P1A F3 P1 -129(8) F2 P1A F4 P1 -115(7) F2 P1A F5 P1 127(8) F2 P1A F6 P1 116(7) F3 P1 F1 P1A 143(6) F3 P1 F2 P1A -144(6) F3 P1 F4 P1A 144(6) F3 P1 F6 P1A -145(6) F3 P1A F1 P1 -32(5) F3 P1A F2 P1 31(5) F3 P1A F4 P1 -30(5) F3 P1A F5 P1 -1.4(6) F3 P1A F6 P1 31(5) F4 P1 F1 P1A 54(6) F4 P1 F2 P1A -54(6) F4 P1 F3 P1A -44(7) F4 P1 F5 P1A 45(7) F4 P1A F1 P1 -117(7) F4 P1A F2 P1 115(7) F4 P1A F3 P1 130(8) F4 P1A F5 P1 -127(8) F4 P1A F6 P1 -1.2(6) F5 P1 F1 P1A -35(6) F5 P1 F2 P1A 35(6) F5 P1 F4 P1A -35(6) F5 P1 F6 P1A 35(6) F5 P1A F1 P1 138(7) F5 P1A F2 P1 -137(7) F5 P1A F3 P1 1.8(8) F5 P1A F4 P1 137(7) F5 P1A F6 P1 -139(7) F6 P1 F1 P1A -125(6) F6 P1 F2 P1A 125(6) F6 P1 F3 P1A 135(8) F6 P1 F5 P1A -135(8) F6 P1A F1 P1 48(6) F6 P1A F2 P1 -47(5) F6 P1A F3 P1 -40(7) F6 P1A F4 P1 1.0(5) F6 P1A F5 P1 39(7) N1 C2 C3 C4 0.1(6) C1 N1 C2 C3 179.1(4) C1 N1 C6 C5 -179.0(4) C2 N1 C6 C5 -1.7(6) C2 C3 C4 C5 -2.0(6) C2 C3 C4 C7 176.6(4) C3 C4 C5 C6 2.2(6) C3 C4 C7 C8 -18.1(7) C4 C5 C6 N1 -0.4(7) C4 C7 C8 C14 -176.2(4) C5 C4 C7 C8 160.6(4) C6 N1 C2 C3 1.8(6) C7 C4 C5 C6 -176.6(4) C7 C8 C14 C13 -18.1(7) C7 C8 C14 C15 160.9(4) C8 C14 C15 C16 -179.8(4) C10 C11 C12 C13 179.2(4) C10 C11 C16 C15 -179.1(4) C10 C20 C21 C22 54.5(6) C10 C20 C21 C26 -120.0(5) C10 C20 C41 C42 -147.4(4) C10 C20 C41 C46 38.7(6) C10 C31 C32 C33 178.3(4) C10 C31 C36 C35 -179.9(4) C11 C10 C20 C21 7.6(6) C11 C10 C20 C41 -166.5(4) C11 C10 C31 C32 -124.6(4) C11 C10 C31 C36 52.6(5) C11 C12 C13 C14 0.4(6) C12 C11 C16 C15 1.9(6) C12 C13 C14 C8 179.8(4) C12 C13 C14 C15 0.9(6) C13 C14 C15 C16 -0.8(6) C14 C15 C16 C11 -0.6(6) C16 C11 C12 C13 -1.8(6) C20 C10 C11 C12 -133.4(4) C20 C10 C11 C16 47.6(6) C20 C10 C31 C32 56.7(6) C20 C10 C31 C36 -126.0(4) C20 C21 C22 C23 -169.5(4) C20 C21 C26 C25 168.3(4) C20 C41 C42 C43 -173.3(4) C20 C41 C46 C45 173.7(4) C21 C20 C41 C42 38.3(5) C21 C20 C41 C46 -135.5(4) C21 C22 C23 C24 0.0(7) C22 C21 C26 C25 -6.3(6) C22 C23 C24 C25 -3.9(7) C23 C24 C25 C26 2.7(7) C24 C25 C26 C21 2.5(7) C26 C21 C22 C23 5.0(6) C31 C10 C11 C12 47.9(5) C31 C10 C11 C16 -131.1(4) C31 C10 C20 C21 -173.8(4) C31 C10 C20 C41 12.1(6) C31 C32 C33 C34 1.3(6) C32 C31 C36 C35 -2.6(6) C32 C33 C34 C35 -2.0(6) C33 C34 C35 C36 0.5(6) C34 C35 C36 C31 1.9(6) C36 C31 C32 C33 1.1(6) C41 C20 C21 C22 -131.0(4) C41 C20 C21 C26 54.6(5) C41 C42 C43 C44 0.1(7) C42 C41 C46 C45 -0.2(7) C42 C43 C44 C45 -1.5(7) C43 C44 C45 C46 2.0(7) C44 C45 C46 C41 -1.2(7) C46 C41 C42 C43 0.7(6)