#------------------------------------------------------------------------------ #$Date: 2020-02-15 02:36:39 +0200 (Sat, 15 Feb 2020) $ #$Revision: 248186 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000418.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_8000418 loop_ _publ_author_name 'Chu, Lu-Lu' 'Zhang, Tie' 'Zhang, Wan-Ying' 'Shi, Ping-Ping' 'Gao, Ji-Xing' 'Ye, Qiong' 'Fu, Da-Wei' _publ_section_title ; 3D Metal-Free Molecular Perovskite with Thermally Induced Switchable Dielectric Response. ; _journal_name_full 'The journal of physical chemistry letters' _journal_page_first 1668 _journal_paper_doi 10.1021/acs.jpclett.9b03556 _journal_year 2020 _chemical_formula_sum 'C48 H0 B24 F96 N24' _chemical_formula_weight 2996.16 _space_group_crystal_system cubic _space_group_IT_number 226 _space_group_name_Hall '-F 4a 2 3' _space_group_name_H-M_alt 'F m -3 c' _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 14.3006(4) _cell_length_b 14.3006(4) _cell_length_c 14.3006(4) _cell_measurement_reflns_used 694 _cell_measurement_temperature 358(2) _cell_measurement_theta_max 27.445 _cell_measurement_theta_min 2.8290 _cell_volume 2924.58(14) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 358(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0078 _diffrn_reflns_av_unetI/netI 0.0059 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 950 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.445 _diffrn_reflns_theta_min 2.849 _exptl_absorpt_coefficient_mu 0.209 _exptl_crystal_density_diffrn 1.701 _exptl_crystal_description block _exptl_crystal_F_000 1440 _refine_diff_density_max 0.534 _refine_diff_density_min -0.487 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.228 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 164 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.255 _refine_ls_R_factor_all 0.1324 _refine_ls_R_factor_gt 0.1303 _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^)+(0.4000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4880 _refine_ls_wR_factor_ref 0.4938 _reflns_Friedel_coverage 0.000 _reflns_number_gt 151 _reflns_number_total 164 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jz9b03556_si_003.cif _cod_data_source_block 3 _cod_original_cell_volume 2924.6(2) _cod_original_sg_symbol_Hall '-F 4c 2 3' _cod_database_code 8000418 _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_res_file ; 3.res created by SHELXL-2014/7 TITL 3 in Fm-3c CELL 0.71073 14.3006 14.3006 14.3006 90.000 90.000 90.000 ZERR 1.00 0.0004 0.0004 0.0004 0.000 0.000 0.000 LATT 4 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM 0.5+Y, 0.5+X, 0.5-Z SYMM 0.5-Y, 0.5-X, 0.5-Z SYMM 0.5+Y, 0.5-X, 0.5+Z SYMM 0.5-Y, 0.5+X, 0.5+Z SYMM 0.5+X, 0.5+Z, 0.5-Y SYMM 0.5-X, 0.5+Z, 0.5+Y SYMM 0.5-X, 0.5-Z, 0.5-Y SYMM 0.5+X, 0.5-Z, 0.5+Y SYMM 0.5+Z, 0.5+Y, 0.5-X SYMM 0.5+Z, 0.5-Y, 0.5+X SYMM 0.5-Z, 0.5+Y, 0.5+X SYMM 0.5-Z, 0.5-Y, 0.5-X SFAC C H B N F UNIT 48 0 24 24 96 OMIT 0.00 55.00 L.S. 50 ACTA BOND FMAP 2 PLAN 0 EXYZ C1 N2 EADP C1 N2 EXYZ C2 N3 EADP C2 N3 DFIX 1.45 0.01 C2 N2 DFIX 1.45 0.01 C1 N3 WGHT 0.400000 5.000000 FVAR 0.09204 MOLE 1 N1 4 0.000000 0.000000 0.000000 10.04167 0.03754 0.03754 = 0.03754 0.00000 0.00000 0.00000 MOLE 2 B1 3 0.000000 0.000000 0.250000 10.12500 0.05938 0.05938 = 0.03399 0.00000 0.00000 0.00000 F1 5 0.077525 0.000000 0.194054 10.50000 0.06234 0.15620 = 0.05989 0.00000 0.01030 0.00000 MOLE 3 C2 1 0.196563 0.196563 0.196563 10.12500 0.07488 0.07488 = 0.07488 -0.01805 -0.01805 -0.01805 C1 1 0.250000 0.250000 0.131286 10.12500 0.19834 0.19834 = 0.05336 0.00000 0.00000 0.00000 N3 4 0.196563 0.196563 0.196563 10.04167 0.07488 0.07488 = 0.07488 -0.01805 -0.01805 -0.01805 N2 4 0.250000 0.250000 0.131286 10.04167 0.19834 0.19834 = 0.05336 0.00000 0.00000 0.00000 HKLF 4 REM 3 in Fm-3c REM R1 = 0.1303 for 151 Fo > 4sig(Fo) and 0.1324 for all 164 data REM 16 parameters refined using 2 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.534, deepest hole -0.487, 1-sigma level 0.122 Q1 1 0.2705 0.2861 0.1524 11.00000 0.05 0.44 Q2 1 0.2346 0.2887 0.1523 11.00000 0.05 0.44 Q3 1 0.1598 0.1598 0.1598 10.33333 0.05 0.38 Q4 1 0.2500 0.2500 0.0761 10.25000 0.05 0.23 Q5 1 0.2342 0.2272 0.0502 11.00000 0.05 0.23 Q6 1 0.2502 0.2931 0.0332 11.00000 0.05 0.12 Q7 1 0.1504 0.2123 0.0938 11.00000 0.05 0.11 Q8 1 0.2341 0.2888 0.0000 10.50000 0.05 0.09 Q9 1 0.1570 0.0000 0.2589 10.50000 0.05 0.08 Q10 1 0.1600 -0.0649 0.1558 11.00000 0.05 0.07 Q11 1 0.1733 0.0000 0.2793 10.50000 0.05 0.07 Q12 1 0.1068 0.0000 0.2456 10.50000 0.05 0.07 Q13 1 0.0528 0.0000 0.1708 10.50000 0.05 0.05 Q14 1 0.1554 0.0000 0.1378 10.50000 0.05 0.05 Q15 1 0.0480 -0.0356 0.1782 11.00000 0.05 0.05 ; _shelx_res_checksum 94344 _shelx_hkl_file ; 0 0 -2 0.58 0.01 -2 0 -2 26.45 0.18 2 0 2 26.63 0.18 2 -2 2 1000.00 5.99 3 -1 1 0.00 0.01 -1 1 -3 0.00 0.01 -1 -1 -3 0.00 0.01 -1 1 3 0.01 0.00 3 -3 -1 0.00 0.00 -3 -1 -3 0.02 0.01 -3 3 -1 0.00 0.01 3 -1 3 0.00 0.01 3 -3 1 0.01 0.01 3 -3 3 0.00 0.01 0 0 -4 828.44 4.97 -4 2 0 36.16 0.25 -2 0 -4 36.36 0.27 0 -2 -4 36.43 0.25 -2 -2 -4 0.06 0.01 -2 2 -4 0.04 0.01 -2 2 4 0.05 0.01 2 -2 4 0.06 0.01 4 -2 2 0.04 0.01 4 -4 0 2.19 0.04 -4 0 -4 2.06 0.04 4 -2 4 166.63 1.11 4 -4 2 166.23 1.11 2 -4 4 164.39 1.14 4 -4 4 6.86 0.10 -1 1 5 0.01 0.01 -5 1 -1 0.02 0.01 -1 1 -5 0.02 0.01 1 1 5 0.01 0.01 -1 -1 -5 0.05 0.01 5 -3 1 301.07 1.84 -5 3 1 301.57 1.83 -3 -1 -5 302.27 1.86 -3 1 -5 302.00 1.87 -5 3 -1 301.03 1.85 3 -5 1 301.86 1.86 -1 -3 -5 301.56 1.84 1 -3 -5 301.25 1.83 -5 3 -3 -0.01 0.02 5 -3 3 -0.02 0.02 3 -3 5 0.01 0.02 -5 3 3 0.00 0.01 3 -5 3 -0.02 0.02 -3 -3 -5 0.01 0.02 5 -5 -1 0.02 0.01 5 -5 1 0.04 0.01 -5 -1 -5 0.02 0.02 5 -1 5 0.04 0.02 3 -5 5 -0.01 0.03 5 -3 5 0.01 0.02 5 -5 3 0.02 0.02 5 -5 5 0.00 0.02 0 0 6 127.03 0.82 -2 0 6 5.40 0.08 -6 2 0 5.49 0.07 -2 0 -6 5.41 0.08 0 -2 -6 5.43 0.07 0 2 6 5.59 0.07 -6 2 -2 137.96 0.87 -2 -2 -6 137.44 0.87 -2 2 -6 137.68 0.91 -6 4 0 0.06 0.01 -4 0 -6 0.11 0.02 4 -6 0 0.06 0.02 0 -4 -6 0.07 0.01 6 -4 0 0.07 0.01 -2 -4 -6 17.14 0.16 2 -4 -6 17.00 0.14 -6 4 2 17.00 0.14 4 -2 6 16.57 0.17 -6 4 -2 16.81 0.17 6 -4 2 17.09 0.15 4 -6 2 17.10 0.17 -4 2 6 17.17 0.14 4 -6 -2 17.13 0.14 -4 2 -6 17.02 0.19 6 -2 4 17.15 0.16 2 -4 6 16.92 0.19 -4 -2 -6 17.25 0.17 4 -4 6 6.14 0.10 -4 -4 -6 5.76 0.09 6 -4 4 5.98 0.09 4 -6 4 6.05 0.10 -6 4 -4 5.90 0.10 6 -6 0 41.55 0.30 -6 0 -6 41.11 0.34 6 -6 -2 4.48 0.05 -6 -2 -6 4.49 0.08 2 -6 6 4.41 0.09 6 -2 6 4.61 0.08 2 -6 -6 4.34 0.05 6 -6 2 4.25 0.07 6 -4 6 33.22 0.28 4 -6 6 33.97 0.31 -6 4 -6 32.94 0.32 6 -6 4 33.40 0.28 6 -6 6 53.44 0.42 -1 -1 7 -0.01 0.02 -1 -1 -7 0.01 0.02 1 -1 7 0.01 0.02 -7 1 -1 0.00 0.01 1 1 7 0.00 0.01 -1 1 7 0.00 0.01 3 1 7 48.88 0.36 -7 3 -1 48.62 0.36 -3 -1 -7 48.39 0.37 -7 3 1 48.33 0.34 -3 1 -7 49.10 0.39 -1 -3 -7 49.11 0.36 -3 1 7 48.47 0.35 1 -3 -7 48.67 0.35 -7 1 -3 48.72 0.37 -3 -3 -7 0.02 0.02 -3 3 7 0.01 0.01 7 -3 3 0.04 0.02 -7 3 -3 0.01 0.02 -7 3 3 0.00 0.01 -7 5 1 124.00 0.81 -7 5 -1 125.74 0.83 5 -7 -1 124.04 0.80 -5 1 -7 125.28 0.86 -1 -5 -7 124.60 0.80 5 -7 1 124.47 0.82 7 -5 1 123.40 0.81 -5 -1 -7 124.54 0.84 1 -5 -7 124.86 0.79 5 -3 7 53.99 0.41 -7 3 -5 54.06 0.44 3 -5 7 54.55 0.44 -7 5 -3 53.94 0.43 3 -7 5 54.64 0.44 5 -7 -3 54.23 0.35 -5 3 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0.30 0.03 -3 -7 -9 0.26 0.03 3 -9 -7 0.29 0.02 3 -9 7 0.29 0.04 -9 3 -7 0.32 0.04 7 -9 -3 0.30 0.01 7 -3 9 0.29 0.03 -7 -3 -9 0.24 0.03 9 -7 3 0.29 0.03 3 -7 9 0.33 0.04 9 -7 5 0.94 0.05 -9 -5 -7 1.04 0.05 -9 5 -7 1.11 0.06 -5 -7 -9 1.13 0.05 5 -7 9 1.08 0.06 5 -9 7 1.19 0.06 7 -9 5 1.10 0.05 9 -5 7 1.13 0.05 -7 -5 -9 1.13 0.05 7 -5 9 1.07 0.05 7 -9 7 0.08 0.03 -7 -7 -9 0.05 0.03 7 -7 9 0.06 0.04 9 -7 7 0.03 0.03 -9 -1 -9 -0.01 0.03 -1 -9 -9 0.01 0.02 1 -9 9 -0.02 0.04 9 -9 1 0.02 0.02 1 -9 -9 0.00 0.01 -9 3 9 0.01 0.01 3 -9 9 0.00 0.03 9 -9 3 0.00 0.02 -9 -3 -9 0.01 0.03 3 -9 -9 0.00 0.01 -3 -9 -9 -0.01 0.02 -5 -9 -9 0.00 0.03 9 -5 9 0.04 0.03 -9 5 -9 0.03 0.04 -9 -5 -9 0.01 0.03 5 -9 9 0.01 0.03 9 -9 5 0.00 0.03 -9 -7 -9 0.00 0.03 9 -9 7 0.00 0.03 -7 -9 -9 -0.01 0.03 -9 -9 -9 -0.01 0.03 0 0 10 190.41 1.23 0 -2 -10 13.28 0.16 -2 0 -10 13.20 0.18 -2 0 10 13.13 0.15 0 2 10 13.10 0.14 -10 2 0 13.14 0.14 0 -2 10 13.25 0.17 -10 0 -2 13.01 0.15 2 0 10 13.32 0.15 -10 2 -2 1.35 0.05 -2 2 10 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0.05 -5 -1 -15 1.47 0.08 -15 1 -5 1.49 0.07 -5 -1 15 1.56 0.06 -15 5 1 1.58 0.06 -15 5 -1 1.62 0.06 5 -15 1 1.68 0.07 -15 3 5 1.50 0.04 5 -15 -3 1.45 0.06 -15 3 -5 1.52 0.07 -15 5 3 1.56 0.05 -5 -3 15 1.49 0.07 -15 5 -3 1.58 0.07 -5 -3 -15 1.42 0.07 -3 -5 -15 1.40 0.07 5 -15 3 1.54 0.07 -15 -3 -5 1.50 0.07 -15 5 5 0.00 0.02 -5 -5 -15 0.03 0.04 -15 -5 -5 0.00 0.03 -15 5 -5 0.01 0.04 -15 7 -1 0.47 0.04 -7 1 15 0.41 0.03 -15 1 -7 0.51 0.05 -7 -1 -15 0.40 0.05 -7 -1 15 0.44 0.04 7 -15 1 0.41 0.04 -15 -1 -7 0.42 0.05 -1 -7 -15 0.45 0.04 -15 3 7 0.22 0.02 -3 -7 -15 0.21 0.04 -7 -3 -15 0.23 0.04 -7 -3 15 0.18 0.04 -15 7 -3 0.24 0.04 -15 -3 -7 0.24 0.04 7 -15 3 0.21 0.04 -15 3 -7 0.27 0.05 -7 3 15 0.24 0.02 -15 -5 -7 0.06 0.04 -5 -7 -15 0.00 0.03 -15 5 -7 0.02 0.04 -7 -5 -15 -0.02 0.04 -15 7 -5 -0.01 0.04 -7 -7 -15 0.01 0.04 -15 -1 -9 0.08 0.04 -9 1 -15 -0.01 0.04 -15 1 -9 0.02 0.04 -9 -1 -15 -0.01 0.04 -1 -9 -15 -0.01 0.03 -9 -1 15 0.00 0.03 -9 -3 -15 0.04 0.04 -9 -3 15 0.00 0.03 -15 3 -9 0.01 0.04 -3 -9 -15 0.01 0.03 -15 -3 -9 0.02 0.04 -5 -9 -15 0.09 0.04 -15 5 -9 0.07 0.05 -9 -5 -15 0.12 0.04 -7 -9 -15 0.07 0.04 -5 -15 -11 0.05 0.03 -5 -11 -15 0.09 0.04 -16 0 0 7.43 0.13 0 0 16 7.32 0.12 -16 2 0 6.25 0.11 -16 0 2 6.22 0.11 -16 0 -2 6.32 0.12 -2 0 16 6.32 0.11 -16 2 -2 1.41 0.06 -2 -2 16 1.33 0.06 -2 2 16 1.41 0.05 -16 -2 -2 1.52 0.06 -16 2 2 1.43 0.05 -16 0 -4 3.19 0.09 -4 0 16 3.14 0.07 -16 4 0 3.20 0.08 -16 2 -4 0.92 0.06 -4 -2 16 0.88 0.05 -16 4 2 0.86 0.04 -16 4 -2 0.95 0.06 -4 2 16 0.93 0.04 -16 -2 -4 0.86 0.05 -16 2 4 0.83 0.04 -16 4 4 1.28 0.05 -16 4 -4 1.14 0.06 -16 -4 -4 1.24 0.06 -4 -4 -16 1.13 0.07 -6 0 16 0.66 0.04 -16 0 -6 0.65 0.05 -16 6 0 0.64 0.05 -16 6 2 0.09 0.03 6 -16 2 0.08 0.04 -6 2 16 0.13 0.02 -16 2 -6 0.08 0.04 -16 2 6 0.12 0.02 -6 -2 16 0.17 0.04 -2 -6 -16 0.10 0.04 -16 -2 -6 0.13 0.04 -16 6 -2 0.09 0.03 -6 -2 -16 0.09 0.04 -16 6 -4 0.01 0.04 -16 -4 -6 0.06 0.03 -6 -4 -16 -0.02 0.04 -4 -6 -16 0.01 0.04 -16 4 -6 0.00 0.04 -6 -6 -16 0.02 0.04 -16 6 -6 -0.02 0.05 -16 0 -8 0.58 0.05 -8 0 -16 0.55 0.06 -8 -2 -16 0.18 0.05 -2 -8 -16 0.16 0.04 -16 2 -8 0.19 0.04 -8 -2 16 0.14 0.04 -16 -2 -8 0.16 0.04 -4 -8 -16 0.18 0.04 -8 -4 -16 0.16 0.05 -16 4 -8 0.21 0.05 -16 6 -8 -0.03 0.05 -6 -8 -16 0.03 0.04 -8 -6 -16 -0.02 0.04 -6 -10 -16 0.07 0.04 -17 -1 1 0.02 0.03 -1 1 17 0.00 0.03 -17 -1 -1 0.01 0.03 -17 1 1 0.01 0.03 -17 1 -1 0.03 0.03 -17 3 1 -0.01 0.03 -17 -3 -1 0.02 0.03 -17 3 -1 0.05 0.03 -3 1 17 0.04 0.03 -17 1 3 0.01 0.03 -17 -1 -3 0.02 0.03 -17 1 -3 0.00 0.03 -17 -3 -3 0.01 0.03 -17 3 3 -0.02 0.02 -17 1 -5 0.07 0.04 -17 1 5 0.04 0.03 -5 1 17 0.03 0.03 -17 -1 -5 0.03 0.03 -17 5 1 0.05 0.03 -5 -1 17 0.02 0.03 -17 5 -1 0.05 0.04 -17 5 -3 0.17 0.04 -17 -3 -5 0.27 0.04 -17 3 -5 0.20 0.05 -5 -3 -17 0.21 0.05 -17 3 5 0.19 0.03 -17 5 3 0.19 0.03 -17 5 -5 0.00 0.04 -5 -5 -17 -0.06 0.05 -17 1 -7 0.05 0.04 -17 7 -1 -0.02 0.04 -3 -7 -17 0.01 0.04 -17 7 -3 0.01 0.04 -17 3 -7 -0.01 0.04 -7 -3 -17 -0.06 0.05 -17 7 -5 0.05 0.05 -5 -7 -17 0.05 0.04 -7 -5 -17 0.06 0.05 -17 5 -7 0.04 0.05 -18 0 0 4.84 0.11 -18 -2 0 0.06 0.04 -18 0 2 0.09 0.03 -18 0 -2 0.04 0.04 -18 2 0 0.01 0.03 -18 2 2 0.74 0.05 -18 2 -2 0.64 0.05 -18 -2 -2 0.80 0.05 -18 0 -4 0.63 0.05 -18 4 0 0.57 0.05 -18 0 4 0.64 0.05 -18 2 4 0.41 0.04 -18 -4 -2 0.26 0.04 -18 2 -4 0.32 0.05 -18 4 2 0.37 0.04 -18 -2 -4 0.32 0.04 -18 4 -2 0.29 0.04 -18 4 -4 0.01 0.04 -18 0 6 0.05 0.05 -18 6 0 -0.03 0.04 -18 6 -2 0.00 0.04 -18 4 -6 0.34 0.06 -18 6 -4 0.27 0.05 -19 -1 1 0.06 0.04 -19 -1 -1 0.02 0.03 -19 1 1 0.00 0.03 -19 1 -1 0.01 0.04 -19 1 -3 0.02 0.04 -19 -3 1 0.04 0.03 -19 -1 3 0.11 0.04 -19 3 1 0.10 0.04 -19 3 -1 0.07 0.04 -19 1 3 0.07 0.04 -19 3 -3 0.04 0.04 -19 5 -3 0.41 0.05 -20 0 0 1.11 0.06 -20 2 0 0.00 0.04 -20 0 2 0.03 0.04 -20 2 -2 1.97 0.08 -20 -2 2 1.92 0.08 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 60080 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y+1/2, x+1, -z+1' '-y+1/2, -x+1, -z+1' 'y+1/2, -x+1, z+1' '-y+1/2, x+1, z+1' 'x+1/2, z+1, -y+1' '-x+1/2, z+1, y+1' '-x+1/2, -z+1, -y+1' 'x+1/2, -z+1, y+1' 'z+1/2, y+1, -x+1' 'z+1/2, -y+1, x+1' '-z+1/2, y+1, x+1' '-z+1/2, -y+1, -x+1' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1, x+1/2, -z+1' '-y+1, -x+1/2, -z+1' 'y+1, -x+1/2, z+1' '-y+1, x+1/2, z+1' 'x+1, z+1/2, -y+1' '-x+1, z+1/2, y+1' '-x+1, -z+1/2, -y+1' 'x+1, -z+1/2, y+1' 'z+1, y+1/2, -x+1' 'z+1, -y+1/2, x+1' '-z+1, y+1/2, x+1' '-z+1, -y+1/2, -x+1' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1, x+1, -z+1/2' '-y+1, -x+1, -z+1/2' 'y+1, -x+1, z+1/2' '-y+1, x+1, z+1/2' 'x+1, z+1, -y+1/2' '-x+1, z+1, y+1/2' '-x+1, -z+1, -y+1/2' 'x+1, -z+1, y+1/2' 'z+1, y+1, -x+1/2' 'z+1, -y+1, x+1/2' '-z+1, y+1, x+1/2' '-z+1, -y+1, -x+1/2' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y-1/2, -x-1/2, z-1/2' 'y-1/2, x-1/2, z-1/2' '-y-1/2, x-1/2, -z-1/2' 'y-1/2, -x-1/2, -z-1/2' '-x-1/2, -z-1/2, y-1/2' 'x-1/2, -z-1/2, -y-1/2' 'x-1/2, z-1/2, y-1/2' '-x-1/2, z-1/2, -y-1/2' '-z-1/2, -y-1/2, x-1/2' '-z-1/2, y-1/2, -x-1/2' 'z-1/2, -y-1/2, -x-1/2' 'z-1/2, y-1/2, x-1/2' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y-1/2, -x, z' 'y-1/2, x, z' '-y-1/2, x, -z' 'y-1/2, -x, -z' '-x-1/2, -z, y' 'x-1/2, -z, -y' 'x-1/2, z, y' '-x-1/2, z, -y' '-z-1/2, -y, x' '-z-1/2, y, -x' 'z-1/2, -y, -x' 'z-1/2, y, x' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y, -x-1/2, z' 'y, x-1/2, z' '-y, x-1/2, -z' 'y, -x-1/2, -z' '-x, -z-1/2, y' 'x, -z-1/2, -y' 'x, z-1/2, y' '-x, z-1/2, -y' '-z, -y-1/2, x' '-z, y-1/2, -x' 'z, -y-1/2, -x' 'z, y-1/2, x' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y, -x, z-1/2' 'y, x, z-1/2' '-y, x, -z-1/2' 'y, -x, -z-1/2' '-x, -z, y-1/2' 'x, -z, -y-1/2' 'x, z, y-1/2' '-x, z, -y-1/2' '-z, -y, x-1/2' '-z, y, -x-1/2' 'z, -y, -x-1/2' 'z, y, x-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 N1 N 0.0000 0.0000 0.0000 0.038(3) Uani 1 24 d S T P . . B1 B 0.0000 0.0000 0.2500 0.051(3) Uani 1 8 d S T P . . F1 F 0.0775(2) 0.0000 0.1941(3) 0.093(3) Uani 1 2 d S T P . . C2 C 0.1966(5) 0.1966(5) 0.1966(5) 0.075(5) Uani 0.375 3 d DS T P . . C1 C 0.2500 0.2500 0.1313(7) 0.150(13) Uani 0.5 4 d DS T P . . N3 N 0.1966(5) 0.1966(5) 0.1966(5) 0.075(5) Uani 0.125 3 d DS T P . . N2 N 0.2500 0.2500 0.1313(7) 0.150(13) Uani 0.1667 4 d DS T P . . 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 N1 0.038(3) 0.038(3) 0.038(3) 0.000 0.000 0.000 B1 0.059(4) 0.059(4) 0.034(5) 0.000 0.000 0.000 F1 0.062(4) 0.156(7) 0.060(4) 0.000 0.0103(16) 0.000 C2 0.075(5) 0.075(5) 0.075(5) -0.018(3) -0.018(3) -0.018(3) C1 0.20(2) 0.20(2) 0.053(10) 0.000 0.000 0.000 N3 0.075(5) 0.075(5) 0.075(5) -0.018(3) -0.018(3) -0.018(3) N2 0.20(2) 0.20(2) 0.053(10) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 B1 F1 110.03(16) 85_445 2 ? F1 B1 F1 108.4(3) 85_445 86_445 ? F1 B1 F1 110.03(16) 2 86_445 ? F1 B1 F1 110.03(16) 85_445 . ? F1 B1 F1 108.4(3) 2 . ? F1 B1 F1 110.03(16) 86_445 . ? C1 C2 N2 114.4 . 5 ? C1 C2 C1 114.4(5) . 5 ? N2 C2 C1 0.0 5 5 ? C1 C2 N2 114.4 . 9 ? N2 C2 N2 114.4(5) 5 9 ? C1 C2 N2 114.4(5) 5 9 ? C1 C2 C1 114.4(5) . 9 ? N2 C2 C1 114.4 5 9 ? C1 C2 C1 114.4(5) 5 9 ? N2 C2 C1 0.0 9 9 ? C1 C2 C2 57.6(4) . 40_544 ? N2 C2 C2 130.8(7) 5 40_544 ? C1 C2 C2 130.8(7) 5 40_544 ? N2 C2 C2 57.6(4) 9 40_544 ? C1 C2 C2 57.6(4) 9 40_544 ? C1 C2 C2 57.6(4) . 63_454 ? N2 C2 C2 57.6(4) 5 63_454 ? C1 C2 C2 57.6(4) 5 63_454 ? N2 C2 C2 130.8(7) 9 63_454 ? C1 C2 C2 130.8(7) 9 63_454 ? C2 C2 C2 89.996(2) 40_544 63_454 ? C1 C2 N3 130.8(7) . 85_445 ? N2 C2 N3 57.6(4) 5 85_445 ? C1 C2 N3 57.6(4) 5 85_445 ? N2 C2 N3 57.6(4) 9 85_445 ? C1 C2 N3 57.6(4) 9 85_445 ? C2 C2 N3 89.996(1) 40_544 85_445 ? C2 C2 N3 89.996(1) 63_454 85_445 ? C1 C2 N3 57.6(4) . 63_454 ? N2 C2 N3 57.6(4) 5 63_454 ? C1 C2 N3 57.6(4) 5 63_454 ? N2 C2 N3 130.8(7) 9 63_454 ? C1 C2 N3 130.8(7) 9 63_454 ? C2 C2 N3 89.996(2) 40_544 63_454 ? C2 C2 N3 0.0(11) 63_454 63_454 ? N3 C2 N3 89.996(1) 85_445 63_454 ? C1 C2 N3 57.6(4) . 40_544 ? N2 C2 N3 130.8(7) 5 40_544 ? C1 C2 N3 130.8(7) 5 40_544 ? N2 C2 N3 57.6(4) 9 40_544 ? C1 C2 N3 57.6(4) 9 40_544 ? C2 C2 N3 0.0(11) 40_544 40_544 ? C2 C2 N3 89.996(2) 63_454 40_544 ? N3 C2 N3 89.996(1) 85_445 40_544 ? N3 C2 N3 89.996(2) 63_454 40_544 ? C1 C2 C2 130.8(7) . 85_445 ? N2 C2 C2 57.6(4) 5 85_445 ? C1 C2 C2 57.6(4) 5 85_445 ? N2 C2 C2 57.6(4) 9 85_445 ? C1 C2 C2 57.6(4) 9 85_445 ? C2 C2 C2 89.996(1) 40_544 85_445 ? C2 C2 C2 89.996(1) 63_454 85_445 ? N3 C2 C2 0.0 85_445 85_445 ? N3 C2 C2 90.0 63_454 85_445 ? N3 C2 C2 90.0 40_544 85_445 ? N3 C1 C2 0.0 74 74 ? N3 C1 N3 64.7(8) 74 40_544 ? C2 C1 N3 64.7(8) 74 40_544 ? N3 C1 N3 64.7(8) 74 63_454 ? C2 C1 N3 64.7(8) 74 63_454 ? N3 C1 N3 98.4(14) 40_544 63_454 ? N3 C1 C2 64.7 74 63_454 ? C2 C1 C2 64.7(8) 74 63_454 ? N3 C1 C2 98.4 40_544 63_454 ? N3 C1 C2 0.0 63_454 63_454 ? N3 C1 C2 64.7 74 40_544 ? C2 C1 C2 64.7(8) 74 40_544 ? N3 C1 C2 0.0 40_544 40_544 ? N3 C1 C2 98.4 63_454 40_544 ? C2 C1 C2 98.4(14) 63_454 40_544 ? N3 C1 C2 98.4 74 . ? C2 C1 C2 98.4(14) 74 . ? N3 C1 C2 64.7 40_544 . ? N3 C1 C2 64.7 63_454 . ? C2 C1 C2 64.7(8) 63_454 . ? C2 C1 C2 64.7(8) 40_544 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 F1 1.367(4) 85_445 ? B1 F1 1.367(4) 2 ? B1 F1 1.367(4) 86_445 ? B1 F1 1.367(4) . ? C2 C1 1.428(6) . ? C2 N2 1.428(6) 5 ? C2 C1 1.428(6) 5 ? C2 N2 1.428(6) 9 ? C2 C1 1.428(6) 9 ? C2 C2 1.528(15) 40_544 ? C2 C2 1.528(15) 63_454 ? C2 N3 1.528(15) 85_445 ? C2 N3 1.528(15) 63_454 ? C2 N3 1.528(15) 40_544 ? C2 C2 1.528(15) 85_445 ? C1 N3 1.428(6) 74 ? C1 C2 1.428(6) 74 ? C1 N3 1.428(6) 40_544 ? C1 N3 1.428(6) 63_454 ? C1 C2 1.428(6) 63_454 ? C1 C2 1.428(6) 40_544 ?