#------------------------------------------------------------------------------ #$Date: 2024-09-19 04:16:17 +0300 (Thu, 19 Sep 2024) $ #$Revision: 294794 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249355.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_7249355 loop_ _publ_author_name 'Maurya, Anand' 'Patel, Upendra Kumar' 'Kumar, Sanjeev' 'Agarwal, Alka' _publ_section_title ; Molybdenum trioxide as a newer diversified economic catalyst for the transformation of nitroarenes to arylamine and 5-substituted-1H-tetrazole ; _journal_issue 40 _journal_name_full 'RSC Advances' _journal_page_first 29505 _journal_page_last 29517 _journal_paper_doi 10.1039/D4RA05443A _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C7 H5 Br N4' _chemical_formula_sum 'C7 H5 Br N4' _chemical_formula_weight 112.53 _chemical_melting_point 458 _chemical_name_systematic 5-(4-bromophenyl)-2H-tetrazole _chemical_properties_physical Air-sensitive,Moisture-sensitive,Hygroscopic,Efflorescent _space_group_crystal_system orthorhombic _space_group_IT_number 57 _space_group_name_Hall '-P 2c 2b' _space_group_name_H-M_alt 'P b c m' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2023-08-12 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-08-14 deposited with the CCDC. 2024-09-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 4.14920(10) _cell_length_b 19.9564(5) _cell_length_c 9.7232(3) _cell_measurement_temperature 135.15 _cell_volume 805.11(4) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 135.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_unetI/netI 0.0354 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4708 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.071 _diffrn_reflns_theta_min 4.431 _exptl_absorpt_coefficient_mu 6.521 _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.857 _exptl_crystal_description Orthorhombic _exptl_crystal_F_000 440 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Methanol' _refine_diff_density_max 0.375 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.066 _refine_ls_extinction_coef 0.0003(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 72 _refine_ls_number_reflns 838 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0393 _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^)+(0.0749P)^2^+0.2325P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1207 _refine_ls_wR_factor_ref 0.1254 _reflns_Friedel_coverage 0.000 _reflns_number_gt 725 _reflns_number_total 838 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra05443a2.cif _cod_data_source_block amb-27_auto _cod_database_code 7249355 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; ; _shelx_res_file ; TITL amb-27_auto_a.res in Pbcm amb-27_auto.res created by SHELXL-2018/3 at 17:01:11 on 12-Aug-2023 REM Old TITL AMB-27_auto in Pbcm #57 REM SHELXT solution in Pbcm: R1 0.151, Rweak 0.206, Alpha 0.006 REM 0.535 for 148 systematic absences, Orientation a'=b, b'=a, c'=-c REM Formula found by SHELXT: C9 N2 Br CELL 1.54184 4.1492 19.9564 9.7232 90 90 90 ZERR 8 0.0001 0.0005 0.0003 0 0 0 LATT 1 SYMM -X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM +X,0.5-Y,-Z SFAC C H Br N UNIT 28 20 4 16 L.S. 10 PLAN 10 TEMP -138 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H REM REM REM WGHT 0.074900 0.232500 EXTI 0.000284 FVAR 0.50687 BR01 3 0.122551 0.534190 0.750000 10.50000 0.07517 0.06797 = 0.11391 0.00000 0.00000 0.00172 N002 4 1.003804 0.240375 0.640307 11.00000 0.07066 0.06357 = 0.03304 -0.00172 0.00272 -0.00683 N1 4 1.186536 0.188252 0.683268 11.00000 0.08357 0.06467 = 0.04424 -0.00424 0.00423 -0.00301 C004 1 0.693694 0.332644 0.750000 10.50000 0.05318 0.05909 = 0.03527 0.00000 0.00000 -0.01621 C005 1 0.892290 0.272617 0.750000 10.50000 0.05788 0.05826 = 0.02473 0.00000 0.00000 -0.01829 C006 1 0.597485 0.362684 0.627475 11.00000 0.07067 0.07128 = 0.03145 -0.00056 0.00196 -0.00656 C007 1 0.342260 0.450521 0.750000 10.50000 0.05560 0.06263 = 0.07223 0.00000 0.00000 -0.00920 C008 1 0.421513 0.421253 0.626596 11.00000 0.07051 0.07240 = 0.05232 0.01012 -0.00340 -0.00606 H008 2 0.361264 0.445415 0.542130 11.00000 0.06029 H002 2 0.983396 0.250000 0.500000 10.50000 0.16683 H006 2 0.647549 0.344083 0.564922 11.00000 0.05378 HKLF 4 REM amb-27_auto_a.res in Pbcm REM wR2 = 0.1254, GooF = S = 1.088, Restrained GooF = 1.088 for all data REM R1 = 0.0393 for 725 Fo > 4sig(Fo) and 0.0441 for all 838 data REM 72 parameters refined using 0 restraints END WGHT 0.0749 0.2325 REM Highest difference peak 0.375, deepest hole -0.417, 1-sigma level 0.066 Q1 1 0.3579 0.5372 0.7500 10.50000 0.05 0.38 Q2 1 -0.1564 0.5313 0.7500 10.50000 0.05 0.32 Q3 1 0.4046 0.4372 0.6953 11.00000 0.05 0.29 Q4 1 0.8983 0.2520 0.6701 11.00000 0.05 0.26 Q5 1 1.1485 0.1887 0.7500 10.50000 0.05 0.23 Q6 1 1.0147 0.2475 0.5775 11.00000 0.05 0.23 Q7 1 0.2564 0.4704 0.7500 10.50000 0.05 0.20 Q8 1 1.0054 0.1910 0.6622 11.00000 0.05 0.20 Q9 1 0.1022 0.5627 0.6085 11.00000 0.05 0.19 Q10 1 0.6464 0.3407 0.5079 11.00000 0.05 0.17 ; _shelx_res_checksum 82636 _shelx_hkl_file ; 0 0 12 0.14 0.40 0 0 11 0.28 0.59 0 0 11 -0.58 0.53 0 0 11 0.28 0.88 0 0 11 -0.27 0.79 0 0 10 95.79 7.85 0 0 10 113.25 8.13 0 0 10 108.70 8.06 0 0 10 107.56 7.39 0 0 10 116.12 8.26 0 0 9 1.57 0.97 0 0 9 -0.40 1.04 0 0 9 0.76 1.10 0 0 9 0.39 0.90 0 0 8 517.66 30.97 0 0 8 512.07 30.94 0 0 8 556.80 31.00 0 0 8 515.00 33.41 0 0 8 567.82 32.57 0 0 7 0.31 0.72 0 0 7 0.95 0.87 0 0 7 0.87 0.87 0 0 7 0.64 1.24 0 0 7 -0.46 0.98 0 0 6 262.47 16.30 0 0 6 253.63 17.23 0 0 5 1.91 0.86 0 0 4 203.55 12.39 0 0 4 215.66 12.66 0 0 3 3.91 0.80 0 0 3 5.18 0.84 0 0 2 9999.00 533.67 0 0 1 2.41 0.36 0 0 -5 2.09 0.73 0 0 -6 244.74 15.39 0 0 -7 2.20 1.09 0 0 -8 532.19 32.12 -1 0 11 0.71 0.71 1 0 11 -0.72 0.62 1 0 11 0.74 0.65 -1 0 11 0.24 0.56 -1 0 11 1.19 0.80 1 0 10 23.41 3.02 1 0 10 26.26 3.15 -1 0 10 27.76 3.15 -1 0 10 25.92 3.13 -1 0 10 30.07 3.21 -1 0 10 24.47 2.97 1 0 10 23.24 3.10 1 0 9 0.83 0.88 -1 0 9 -0.36 0.95 -1 0 9 -0.39 1.12 -1 0 9 0.39 0.75 1 0 9 0.80 0.92 1 0 9 0.40 0.85 1 0 8 3.16 1.34 1 0 8 3.47 1.31 1 0 8 1.59 1.15 1 0 8 2.03 1.18 1 0 7 -0.35 0.81 1 0 7 0.72 1.40 1 0 7 -0.35 0.75 1 0 7 -0.36 0.83 1 0 7 1.03 0.84 1 0 6 35.01 4.65 1 0 6 39.81 4.04 1 0 6 34.14 3.52 1 0 5 0.24 0.63 1 0 5 0.49 0.85 1 0 5 -0.28 0.97 -1 0 5 0.27 0.76 1 0 4 634.40 32.93 -1 0 4 638.12 32.93 1 0 4 522.09 32.55 1 0 4 568.97 34.00 -1 0 3 1.00 0.56 1 0 3 0.87 0.51 1 0 3 0.29 0.67 1 0 2 1776.99 92.99 1 0 2 1810.97 92.88 1 0 1 0.19 0.56 1 0 1 0.44 0.49 1 0 0 1467.92 79.09 1 0 -1 0.56 0.41 1 0 -2 1778.48 95.62 1 0 -5 0.79 0.65 -1 0 -5 0.26 0.69 -1 0 -6 36.77 3.80 1 0 -6 31.84 3.59 -1 0 -7 -0.48 0.83 -2 0 11 0.73 0.49 2 0 11 0.14 0.39 -2 0 11 -0.15 0.38 2 0 11 -0.15 0.37 -2 0 11 0.15 0.45 2 0 10 4.55 1.17 2 0 10 3.04 1.05 -2 0 10 2.81 1.01 2 0 10 2.92 0.99 -2 0 10 2.44 0.97 -2 0 10 4.09 1.03 2 0 9 1.07 1.12 2 0 9 0.34 0.78 -2 0 9 0.35 0.96 2 0 9 -0.34 0.73 2 0 8 29.46 3.71 2 0 8 36.28 3.97 2 0 8 34.57 3.86 2 0 7 0.42 0.96 2 0 7 0.40 0.93 2 0 7 1.20 1.16 2 0 6 3.98 1.85 2 0 6 2.64 1.11 2 0 6 5.48 1.54 2 0 6 5.43 1.18 2 0 6 4.87 1.54 2 0 5 0.65 0.81 2 0 5 -0.31 0.71 2 0 5 0.41 0.60 2 0 5 2.06 1.58 2 0 5 0.26 0.65 2 0 5 0.65 0.85 2 0 5 -0.34 0.84 2 0 4 260.66 16.71 2 0 4 227.94 14.45 2 0 3 0.47 0.81 2 0 3 0.60 0.60 2 0 3 0.22 0.63 2 0 2 38.75 3.38 2 0 2 38.27 3.07 2 0 2 32.40 2.99 2 0 2 30.82 3.77 2 0 1 -0.24 0.73 2 0 1 1.24 0.63 2 0 0 74.42 5.42 2 0 0 69.65 4.98 2 0 -1 -0.73 0.88 2 0 -1 0.18 0.47 2 0 -2 36.85 3.16 2 0 -2 39.60 3.49 2 0 -3 0.65 0.54 2 0 -4 210.90 13.02 2 0 -8 36.95 4.00 2 0 -9 0.66 0.81 2 0 -10 3.43 0.99 3 0 9 -0.22 0.51 3 0 9 -0.21 0.58 -3 0 9 0.20 0.61 -3 0 9 -0.45 0.58 3 0 8 4.99 1.41 3 0 8 5.64 1.42 3 0 7 -0.36 0.90 3 0 7 0.77 1.15 3 0 7 -0.36 0.84 3 0 6 12.63 1.97 3 0 6 10.42 2.14 3 0 6 8.41 1.98 3 0 6 10.38 2.10 3 0 5 0.29 0.75 3 0 5 -0.40 0.85 3 0 5 0.38 0.93 3 0 5 0.40 0.91 3 0 5 -0.33 0.76 3 0 5 0.42 0.89 3 0 4 104.98 7.55 3 0 4 97.65 7.55 3 0 4 83.52 7.17 3 0 4 97.96 6.90 3 0 4 96.29 7.11 3 0 3 1.25 0.86 3 0 3 1.01 0.83 3 0 3 0.84 0.81 3 0 3 0.76 0.67 3 0 3 0.33 0.85 3 0 3 1.07 0.99 3 0 3 0.75 0.69 3 0 2 105.43 8.04 3 0 2 117.09 7.65 3 0 2 111.84 7.91 3 0 2 117.84 8.11 3 0 2 100.77 7.84 3 0 2 115.68 7.49 3 0 2 103.34 8.66 3 0 2 113.27 8.05 3 0 1 -0.46 1.56 3 0 1 0.61 0.76 3 0 1 0.44 1.05 3 0 1 1.90 1.07 3 0 1 0.60 0.78 3 0 1 3.15 1.10 3 0 1 1.61 0.82 3 0 0 49.12 4.02 3 0 0 46.31 5.01 3 0 0 62.13 4.77 3 0 0 39.52 4.12 3 0 0 55.37 4.15 3 0 0 44.96 4.41 3 0 -1 0.22 1.11 3 0 -1 0.23 0.86 3 0 -1 0.95 0.87 3 0 -1 1.39 1.40 3 0 -1 0.66 0.70 3 0 -2 131.60 9.36 3 0 -2 121.55 7.75 3 0 -2 116.71 7.87 3 0 -2 99.15 8.10 3 0 -2 113.60 8.26 3 0 -3 0.35 0.85 3 0 -3 -0.53 0.94 3 0 -4 83.74 7.29 3 0 -4 115.91 7.33 3 0 -5 0.77 0.83 3 0 -6 9.52 1.96 3 0 -7 0.37 0.97 3 0 -8 4.86 1.24 4 0 5 0.30 0.86 4 0 4 48.79 4.70 4 0 4 57.45 4.69 4 0 3 0.30 0.83 4 0 3 0.35 0.80 4 0 2 94.86 6.58 4 0 2 85.23 7.05 4 0 2 94.13 7.08 4 0 2 92.51 6.87 4 0 1 -0.36 1.12 4 0 1 -0.27 0.70 4 0 1 -0.34 0.89 4 0 0 119.29 8.53 4 0 0 129.28 9.07 4 0 0 127.45 9.22 4 0 0 137.81 9.22 4 0 -1 0.37 0.86 4 0 -1 -0.27 0.66 4 0 -1 0.35 0.98 4 0 -1 -0.36 0.98 4 0 -2 89.36 6.93 4 0 -2 88.38 6.35 4 0 -2 87.22 6.91 4 0 -2 88.37 7.05 4 0 -3 -0.36 0.88 4 0 -3 1.73 1.00 4 0 -3 0.37 0.73 4 0 -4 45.15 4.48 4 0 -4 50.38 4.73 4 0 -4 56.81 4.80 4 0 -5 0.30 0.69 4 0 -5 0.33 0.75 4 0 -5 0.31 0.55 4 0 -6 28.95 2.90 4 0 -6 26.98 2.91 4 0 -7 0.77 0.58 4 0 -7 0.51 0.47 5 0 2 11.22 1.27 5 0 2 11.01 1.36 5 0 1 0.53 0.43 5 0 1 -0.11 0.35 5 0 1 -0.17 0.44 5 0 0 1.30 0.48 5 0 0 1.22 0.49 5 0 -1 0.11 0.39 5 0 -1 0.16 0.38 5 0 -1 -0.13 0.38 5 0 -2 11.21 1.23 5 0 -2 10.97 1.34 0 -1 11 -0.27 0.70 0 -1 11 0.28 0.72 0 1 11 -0.27 0.74 0 1 11 1.36 0.82 0 -1 11 -0.19 0.57 0 1 11 0.20 0.45 0 1 11 -0.28 0.73 0 -1 11 0.54 0.67 0 1 10 0.51 0.63 0 1 10 0.37 0.85 0 1 10 0.35 0.80 0 -1 10 -0.37 0.90 0 1 10 0.36 0.94 0 -1 10 0.71 1.12 0 -1 10 -0.36 0.70 0 -1 10 -0.72 0.93 0 -1 10 -0.25 0.64 0 1 10 -0.36 0.99 0 1 9 0.78 1.02 0 -1 9 0.39 0.89 0 1 9 0.39 1.12 0 1 9 -0.38 0.92 0 1 9 0.40 1.09 0 -1 9 0.39 1.02 0 -1 9 -0.38 0.88 0 -1 9 -0.38 0.87 0 -1 8 0.36 0.78 0 1 8 -2.27 1.56 0 1 8 -1.50 1.60 0 1 8 -0.37 0.84 0 -1 8 -0.36 0.94 0 -1 8 -0.74 1.44 0 -1 8 0.34 0.79 0 1 8 -0.37 0.85 0 1 8 -0.69 1.00 0 -1 7 0.29 0.83 0 -1 7 -0.93 0.81 0 1 7 0.32 0.73 0 1 7 0.31 0.77 0 1 7 0.29 0.67 0 1 7 -0.46 0.99 0 1 7 0.64 0.78 0 -1 7 -0.46 0.98 0 -1 7 0.63 1.09 0 -1 7 0.31 0.71 0 -1 6 -0.72 1.17 0 1 6 -0.36 1.18 0 1 6 -0.52 1.11 0 -1 6 -0.51 0.88 0 -1 5 -0.12 0.37 0 -1 5 0.28 0.64 0 -1 5 0.25 0.61 0 1 5 0.28 0.69 0 1 4 -0.21 0.75 0 -1 4 -0.42 0.60 0 -1 4 0.19 0.57 0 -1 3 0.15 0.42 0 1 3 -0.16 0.43 0 -1 3 0.28 0.40 0 1 2 0.02 0.10 0 -1 2 -0.09 0.40 0 -1 1 0.05 0.17 0 1 -1 0.24 0.21 0 -1 -1 -0.05 0.17 0 1 -1 0.18 0.20 0 1 -3 0.12 0.35 0 1 -4 -0.17 0.42 0 1 -4 -0.18 0.41 0 -1 -5 -0.26 0.68 0 1 -5 -0.24 0.48 0 -1 -6 0.34 0.89 0 1 -7 -0.44 0.95 0 -1 -7 -0.88 0.94 0 -1 -8 -1.07 1.92 -1 -1 11 0.94 0.82 1 -1 11 0.73 0.76 -1 1 11 0.70 0.61 1 1 11 0.24 0.58 -1 1 11 0.23 0.66 1 1 11 0.25 0.60 1 -1 11 1.17 0.73 -1 1 11 0.72 0.69 -1 -1 11 0.72 0.62 1 -1 11 0.33 0.46 -1 -1 11 0.94 0.65 1 -1 10 14.68 2.32 1 1 10 19.15 2.59 -1 -1 10 16.99 2.42 -1 1 10 15.83 2.33 1 -1 10 15.86 2.36 1 -1 10 19.97 2.63 -1 1 10 15.97 2.37 -1 -1 10 17.83 2.46 1 1 10 16.37 2.47 -1 1 10 15.67 2.40 -1 -1 10 15.35 2.32 1 1 10 15.10 2.38 -1 1 10 14.33 2.21 -1 -1 10 18.60 2.50 1 -1 9 17.25 2.64 -1 -1 9 18.36 2.71 -1 -1 9 18.18 2.64 1 1 9 14.85 2.58 -1 -1 9 16.92 2.59 -1 1 9 15.98 2.51 1 1 9 16.98 2.72 1 -1 9 14.51 2.49 1 -1 9 14.52 2.46 -1 1 9 16.06 2.54 1 1 9 19.28 2.81 -1 1 9 21.59 2.89 1 -1 8 92.83 7.09 1 1 8 96.58 7.26 1 -1 8 73.96 6.68 1 -1 8 86.05 7.00 1 1 8 89.52 7.15 1 1 8 87.08 7.04 1 -1 8 91.31 7.08 1 1 8 78.06 6.74 1 1 7 89.98 7.29 1 -1 7 92.42 7.34 1 -1 7 110.39 9.54 1 1 7 107.80 7.75 1 -1 7 105.47 7.57 1 1 7 96.95 7.48 1 1 7 99.94 7.56 1 -1 7 108.28 7.66 1 1 7 103.35 9.46 1 -1 7 93.60 7.36 1 -1 6 160.43 12.13 1 1 6 161.40 10.49 1 -1 6 162.37 10.95 1 -1 6 159.84 10.43 1 1 6 157.54 10.90 1 1 6 145.27 11.91 1 -1 5 349.50 20.14 -1 1 5 342.85 20.06 1 1 5 346.85 21.51 1 1 5 321.47 19.72 -1 -1 5 343.52 20.11 1 -1 5 331.28 19.71 1 1 5 346.89 20.11 1 -1 5 339.79 21.37 1 -1 4 118.62 8.55 -1 -1 4 112.58 7.37 1 -1 4 112.22 7.36 1 1 4 115.70 8.60 1 -1 4 119.00 7.58 -1 1 4 103.94 7.38 1 -1 4 112.93 7.38 1 1 4 121.42 7.49 1 1 4 109.64 7.49 -1 -1 4 125.02 7.61 1 -1 3 650.01 37.03 -1 -1 3 715.79 37.19 1 1 3 663.49 38.14 1 -1 3 648.03 38.04 1 -1 3 676.62 37.16 -1 1 3 667.26 37.15 1 1 3 657.49 37.16 -1 -1 3 717.53 37.12 1 1 2 29.17 2.73 1 1 2 27.90 2.15 1 -1 2 23.54 2.50 1 -1 2 27.32 2.03 1 1 2 26.67 2.02 1 -1 2 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4 -2 3 14.88 2.22 4 2 3 14.44 2.27 4 -2 2 55.57 4.89 4 2 2 69.70 5.33 4 -2 2 49.10 4.47 4 -2 2 56.73 4.89 4 2 2 54.89 4.42 4 -2 2 55.58 4.51 4 2 2 51.82 4.79 4 2 1 1.38 1.04 4 2 1 1.01 0.82 4 -2 1 2.16 0.88 4 -2 1 0.68 0.94 4 2 1 0.66 0.76 4 -2 1 2.92 1.16 4 -2 0 138.09 8.61 4 2 0 107.53 8.37 4 -2 0 118.25 8.53 4 2 0 96.33 8.09 4 2 0 106.63 8.41 4 2 0 126.30 8.11 4 -2 0 136.09 8.33 4 -2 0 113.16 8.33 4 -2 -1 0.94 0.91 4 2 -1 2.03 0.86 4 -2 -1 1.35 0.91 4 2 -1 2.62 1.35 4 2 -1 1.46 1.00 4 -2 -1 0.35 0.92 4 -2 -1 1.67 1.01 4 2 -1 2.44 1.25 4 2 -2 58.23 5.10 4 2 -2 56.99 5.17 4 2 -2 57.22 5.20 4 -2 -2 51.20 4.92 4 -2 -2 59.17 5.03 4 -2 -2 59.95 4.69 4 -2 -2 63.51 5.03 4 2 -2 51.37 4.40 4 -2 -3 15.82 2.25 4 -2 -3 13.76 2.12 4 2 -3 15.83 2.48 4 2 -3 16.39 2.45 4 -2 -3 13.02 2.21 4 2 -3 13.97 2.25 4 2 -4 14.17 2.25 4 2 -4 10.88 2.00 4 -2 -4 11.73 1.84 4 -2 -4 9.74 1.91 4 2 -4 12.28 2.07 4 -2 -4 10.56 1.85 4 2 -5 7.97 1.67 4 -2 -5 7.04 1.59 4 2 -5 8.40 1.70 4 -2 -5 7.87 1.49 4 2 -5 8.08 1.55 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3 5 184.78 10.94 1 -3 5 180.45 11.71 1 3 5 185.83 11.42 1 3 5 178.45 12.78 1 -3 5 194.39 11.36 1 3 4 54.82 4.24 1 3 4 46.56 3.42 1 -3 4 49.25 3.70 -1 3 4 51.88 4.17 1 3 4 49.81 3.79 1 -3 4 45.42 3.92 1 -3 4 53.19 4.64 1 3 4 47.21 4.70 -1 -3 4 49.02 3.94 1 3 3 947.63 50.33 -1 3 3 954.38 49.56 -1 -3 3 758.35 49.18 1 -3 3 916.60 50.08 1 3 3 958.18 49.61 1 -3 3 959.17 49.50 1 -3 2 252.14 14.25 1 3 2 247.33 14.28 1 3 2 241.33 14.83 1 3 2 248.45 14.39 1 -3 2 267.96 14.89 1 -3 1 4041.57 222.46 1 -3 1 4209.78 222.25 1 -3 1 4270.20 221.85 1 3 1 3805.43 222.37 1 3 1 4296.15 222.27 -1 3 0 227.30 12.88 -1 3 0 246.40 13.21 1 3 0 214.31 13.26 1 -3 0 241.72 13.37 -1 3 -1 4263.78 228.64 1 3 -1 4314.56 228.87 -1 3 -1 4217.86 228.59 1 -3 -1 4324.88 228.89 1 -3 -2 248.91 14.15 -1 3 -2 246.53 14.38 1 3 -2 254.39 14.37 -1 3 -3 931.19 49.93 1 -3 -3 904.89 49.59 -1 -3 -3 894.30 49.59 -1 3 -4 51.42 4.27 -1 -3 -4 53.15 4.13 -1 3 -4 54.43 4.38 1 -3 -4 50.81 4.09 -1 3 -5 187.52 12.20 -1 3 -5 189.74 12.29 1 -3 -5 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5 124.78 9.49 2 3 5 159.29 12.02 2 -3 5 143.58 9.60 2 3 5 155.39 9.89 2 -3 5 147.02 9.69 2 -3 5 130.08 9.24 2 -3 5 159.78 11.72 2 3 5 152.48 9.26 2 -3 5 158.05 9.82 2 -3 5 137.14 9.19 2 3 5 143.87 9.28 2 3 4 98.77 8.36 2 -3 4 95.99 6.65 2 -3 4 93.98 8.05 2 3 4 96.12 6.81 2 -3 3 568.35 32.77 2 -3 3 621.23 34.49 2 3 3 614.29 34.75 2 3 3 593.37 32.96 2 3 3 559.94 32.76 2 -3 3 610.20 32.84 2 -3 2 396.79 20.50 2 3 2 366.02 21.15 2 3 2 359.32 20.30 2 3 2 294.33 19.34 2 -3 2 346.09 19.47 2 3 2 341.60 19.51 2 -3 2 339.83 20.82 2 -3 2 335.19 19.40 2 3 1 552.54 32.11 2 3 1 608.25 31.96 2 -3 1 593.95 33.07 2 3 1 550.97 32.93 2 -3 1 584.96 32.17 2 3 0 707.71 39.16 2 3 0 694.00 38.87 2 -3 0 736.71 39.17 2 3 0 682.92 40.01 2 -3 0 740.60 40.17 2 3 -1 547.41 31.52 2 -3 -1 553.19 31.50 2 3 -1 543.41 32.33 2 -3 -1 630.23 32.63 2 3 -1 584.07 31.32 2 -3 -2 342.63 20.01 2 3 -2 339.28 20.71 2 3 -2 346.65 20.08 2 -3 -2 389.88 21.02 2 3 -3 581.72 32.65 2 -3 -3 584.42 32.57 2 3 -4 89.56 6.62 -2 3 -4 100.04 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4 7 23.59 2.74 3 -4 7 20.87 2.54 3 4 7 19.07 2.60 3 -4 7 17.69 2.36 3 -4 7 15.86 2.36 3 -4 7 19.77 2.34 3 4 6 29.28 3.28 3 -4 6 23.09 2.85 3 -4 6 23.61 3.11 3 -4 6 30.07 3.22 3 4 6 27.74 3.36 3 -4 6 28.83 3.01 3 -4 6 23.49 2.82 3 4 5 33.11 3.83 3 4 5 38.79 3.94 3 -4 5 39.20 3.95 3 4 5 37.30 4.03 3 -4 5 44.21 4.08 3 4 5 43.10 4.14 3 -4 5 36.80 3.99 3 -4 5 38.33 3.85 3 -4 5 40.31 3.88 3 -4 5 45.42 3.88 3 -4 4 80.60 6.22 3 4 4 73.01 6.15 3 -4 4 79.71 6.28 3 4 4 82.47 6.57 3 -4 4 95.45 6.60 3 4 4 91.03 6.61 3 -4 4 73.76 6.24 3 -4 4 73.49 6.07 3 4 4 80.83 6.42 3 -4 4 83.20 6.06 3 4 3 59.35 4.68 3 -4 3 52.26 4.54 3 4 3 40.88 4.39 3 4 3 53.43 4.60 3 -4 3 50.82 4.48 3 -4 3 52.46 4.60 3 -4 3 49.63 4.38 3 4 3 46.59 4.46 3 -4 3 55.14 4.51 3 -4 3 52.24 4.46 3 4 2 43.69 4.01 3 4 2 53.38 4.60 3 -4 2 58.15 4.61 3 -4 2 63.80 4.92 3 4 2 51.19 4.74 3 -4 2 59.97 4.76 3 -4 2 52.74 4.66 3 4 2 45.68 5.22 3 -4 2 56.88 4.63 3 4 2 54.95 4.71 3 4 2 59.28 4.68 3 -4 2 57.44 4.59 3 -4 2 54.69 4.40 3 -4 1 45.00 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20.99 2.35 0 20 -2 19.75 2.38 0 20 -2 13.85 2.03 0 -20 -3 94.65 6.19 0 20 -3 77.85 6.15 0 20 -4 6.51 1.34 0 -20 -4 5.02 1.07 0 -20 -5 17.46 1.93 0 20 -5 18.29 2.12 0 20 -6 4.65 1.00 0 20 -7 0.32 0.35 1 -20 6 3.48 0.76 1 -20 5 -0.17 0.48 1 -20 5 0.54 0.47 1 -20 4 15.73 1.93 -1 20 4 16.09 2.01 1 -20 4 20.63 2.18 -1 -20 4 21.31 2.15 1 -20 3 4.42 1.05 1 20 3 2.31 0.85 -1 20 3 4.66 1.11 1 -20 3 3.74 1.01 1 -20 2 11.94 1.70 -1 -20 2 9.31 1.52 1 -20 2 10.71 1.61 1 20 2 10.20 1.77 -1 20 2 8.18 1.54 -1 20 2 10.71 1.67 1 20 2 10.97 1.62 1 -20 1 67.71 4.95 1 -20 1 70.53 5.23 1 20 1 60.20 5.09 -1 20 1 60.55 5.03 -1 20 1 74.60 5.30 1 20 1 58.07 5.04 1 -20 0 0.86 0.76 1 -20 0 3.02 0.96 -1 -20 0 2.80 1.02 1 20 0 1.78 1.04 -1 20 0 1.50 0.93 -1 20 0 3.08 0.98 1 20 0 3.45 1.06 1 -20 -1 58.81 4.74 1 -20 -1 70.45 5.10 -1 -20 -1 81.19 5.34 1 20 -1 63.56 5.03 -1 20 -1 53.04 4.81 -1 20 -1 70.14 5.12 1 20 -1 59.32 4.94 1 -20 -2 9.34 1.54 -1 -20 -2 8.92 1.49 -1 20 -2 9.58 1.54 1 20 -2 9.80 1.54 1 20 -2 8.49 1.51 -1 20 -2 12.11 1.77 -1 20 -3 4.74 1.19 -1 20 -4 20.03 2.19 -1 20 -5 -0.50 0.66 2 -20 5 0.85 0.44 2 -20 4 0.42 0.47 2 -20 3 1.15 0.60 2 20 3 0.36 0.55 2 -20 2 0.72 0.52 2 -20 2 0.19 0.50 2 -20 2 0.18 0.55 -2 -20 2 0.36 0.47 2 -20 1 0.21 0.57 2 -20 1 1.06 0.58 -2 -20 1 1.22 0.69 -2 20 1 0.41 0.47 2 20 1 0.21 0.49 2 -20 0 0.85 0.61 -2 20 0 0.86 0.59 2 20 0 -0.22 0.46 2 -20 -1 -0.21 0.56 -2 -20 -1 0.41 0.62 -2 20 -1 -0.21 0.47 2 20 -1 0.64 0.52 2 -20 -2 0.52 0.48 2 -20 -2 0.18 0.48 -2 -20 -2 0.18 0.47 0 -21 6 -0.10 0.28 0 21 6 0.13 0.43 0 21 5 -0.90 0.68 0 -21 5 0.46 0.50 0 21 4 -0.64 0.75 0 -21 4 -0.19 0.58 0 21 3 -0.23 0.64 0 -21 3 0.44 0.61 0 -21 2 -0.45 0.61 0 -21 2 -0.24 0.73 0 21 2 -0.25 0.80 0 21 2 -0.23 0.49 0 -21 1 0.44 0.57 0 -21 1 1.44 0.81 0 -21 1 -0.25 0.61 0 21 1 0.25 0.83 0 21 1 0.25 0.65 0 -21 0 0.22 0.55 0 -21 0 0.49 0.60 0 21 0 0.26 0.77 0 21 0 -0.26 0.59 0 -21 -1 0.66 0.57 0 -21 -1 -0.24 0.69 0 21 -1 -0.25 0.54 0 21 -1 -0.50 0.65 0 -21 -2 0.21 0.55 0 -21 -2 0.22 0.64 0 21 -2 0.23 0.45 0 21 -2 -0.24 0.81 0 -21 -3 0.20 0.46 0 21 -3 -0.23 0.69 0 21 -4 -0.21 0.68 0 -21 -4 -0.18 0.45 0 21 -5 -0.17 0.57 0 21 -6 0.25 0.43 1 -21 5 3.15 0.67 1 -21 4 15.03 1.67 1 -21 4 15.53 1.78 -1 -21 4 17.19 1.79 -1 21 3 0.57 0.60 1 -21 3 1.00 0.58 -1 -21 3 1.60 0.68 1 -21 2 29.92 2.70 -1 -21 2 26.08 2.49 -1 21 2 21.02 2.38 1 -21 2 27.19 2.53 -1 21 2 27.43 2.55 1 21 2 18.76 2.27 1 -21 1 3.13 0.98 -1 -21 1 3.97 1.02 1 21 1 1.52 0.79 -1 21 1 1.92 0.84 -1 21 1 3.84 0.97 1 21 1 1.60 0.70 1 -21 0 27.22 2.84 -1 21 0 31.75 2.94 -1 21 0 32.57 3.03 1 21 0 24.79 2.79 1 -21 -1 1.55 0.76 -1 -21 -1 2.66 0.89 -1 21 -1 2.50 0.87 -1 21 -1 2.17 0.85 1 21 -1 3.00 0.88 1 -21 -2 26.94 2.52 -1 -21 -2 27.30 2.52 -1 21 -2 18.11 2.23 -1 21 -2 23.85 2.41 1 21 -2 23.95 2.43 -1 21 -3 0.76 0.66 -1 21 -4 12.38 1.53 2 -21 4 13.41 1.30 2 -21 3 7.86 1.03 2 -21 2 18.10 1.99 2 -21 2 21.16 2.01 -2 -21 2 22.44 2.01 2 -21 2 22.36 1.98 2 21 2 23.36 2.13 2 -21 1 4.44 0.95 2 -21 1 3.69 0.95 -2 -21 1 5.40 1.00 2 -21 0 29.63 2.81 2 -21 0 27.63 2.71 2 -21 -1 4.55 0.93 2 -21 -1 4.32 0.96 -2 -21 -1 5.63 1.03 2 -21 -2 28.27 2.41 2 -21 -2 28.15 2.35 -2 -21 -2 25.08 2.28 0 22 5 19.54 1.99 0 -22 5 29.34 2.13 0 22 4 -0.17 0.60 0 -22 4 -0.15 0.44 0 22 3 31.43 2.88 0 -22 3 31.80 2.81 0 -22 2 3.11 0.84 0 22 2 3.54 1.02 0 -22 2 2.78 0.86 0 -22 1 13.71 1.68 0 -22 1 9.35 1.47 0 22 1 8.40 1.52 0 22 1 9.32 1.41 0 -22 0 8.47 1.31 0 -22 0 8.73 1.40 0 22 0 6.29 1.33 0 22 0 4.53 1.07 0 -22 -1 9.13 1.40 0 22 -1 8.73 1.52 0 22 -1 9.88 1.48 0 -22 -2 2.33 0.72 0 -22 -2 2.56 0.78 0 22 -2 3.40 0.82 0 22 -2 4.72 1.11 0 22 -3 40.98 3.38 0 22 -4 0.67 0.64 0 22 -5 27.72 2.28 1 -22 4 3.41 0.73 -1 -22 4 1.47 0.50 1 -22 3 15.69 1.66 -1 -22 3 12.28 1.51 1 -22 2 0.69 0.54 -1 -22 2 0.49 0.53 -1 22 2 0.17 0.53 -1 -22 2 -0.18 0.57 1 -22 1 9.67 1.43 -1 -22 1 9.97 1.46 -1 22 1 14.56 1.67 -1 22 1 12.44 1.56 1 22 1 7.45 1.29 1 -22 0 -0.39 0.51 -1 -22 0 -0.19 0.53 -1 22 0 0.36 0.54 -1 22 0 0.20 0.49 1 22 0 -0.20 0.39 1 -22 -1 13.21 1.60 -1 -22 -1 10.96 1.52 -1 22 -1 10.66 1.47 -1 22 -1 10.39 1.48 1 22 -1 11.24 1.52 1 -22 -2 0.51 0.47 -1 -22 -2 0.33 0.49 -1 22 -2 0.17 0.50 -1 22 -3 11.72 1.44 2 -22 2 0.10 0.27 2 -22 2 0.11 0.33 -2 -22 2 0.20 0.32 -2 -22 2 0.32 0.32 2 -22 1 -0.13 0.33 2 -22 1 0.13 0.39 -2 -22 1 -0.26 0.37 2 -22 0 0.66 0.43 2 -22 0 0.14 0.39 -2 -22 0 0.14 0.45 2 -22 -1 -0.12 0.33 2 -22 -1 0.40 0.38 -2 -22 -1 0.26 0.46 0 23 4 -0.12 0.44 0 -23 4 -0.11 0.34 0 23 3 0.15 0.47 0 -23 3 0.28 0.36 0 -23 2 0.28 0.41 0 23 2 -0.17 0.52 0 -23 2 0.15 0.44 0 -23 1 -0.16 0.46 0 -23 1 0.16 0.45 0 23 1 0.17 0.50 0 23 0 -0.52 0.61 0 -23 -1 -0.32 0.50 0 23 -1 -0.17 0.49 0 -23 -2 -0.14 0.39 0 23 -2 -0.82 0.55 0 23 -3 -0.59 0.48 0 23 -4 0.73 0.43 -1 -23 3 1.14 0.42 1 -23 2 15.20 1.56 -1 -23 2 13.17 1.44 -1 -23 2 17.53 1.66 1 -23 1 0.30 0.41 -1 -23 1 1.30 0.56 -1 -23 1 1.21 0.62 1 -23 0 13.25 1.57 -1 -23 0 16.63 1.68 1 -23 -1 1.80 0.64 -1 -23 -1 1.01 0.57 0 -24 2 1.37 0.43 0 24 2 0.36 0.44 0 -24 2 1.40 0.44 0 -24 1 27.10 2.20 0 24 1 27.06 2.25 0 -24 0 1.99 0.57 0 24 0 2.22 0.73 0 -24 -1 27.47 2.19 0 24 -1 25.90 2.23 0 24 -2 1.19 0.50 1 -24 1 7.76 0.99 -1 -24 1 8.65 1.01 -1 -24 1 9.50 1.05 1 -24 0 -0.11 0.31 -1 -24 0 0.11 0.34 -1 -24 0 -0.42 0.36 0 0 0 0.00 0.00 TITL AMB-27_auto in Pca2(1) REM Pca2(1) (#29, found as Pc2(1)b in cab setting) CELL 1.54184 19.956397 4.149153 9.723160 90.0000 90.0000 90.0000 ZERR 15.00 0.000473 0.000097 0.000264 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y, z SYMM -x+1/2, y, z+1/2 SFAC C H N Br UNIT 15.00 15.00 15.00 15.00 REM CrysAlisPro recorded range (K): Min=114.8; max=155.6; aver:135.2 TEMP -138 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 63991 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x, 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_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 Br01 Br 0.12255(13) 0.53419(3) 0.750000 0.0857(4) Uani 1 2 d S T P . . N002 N 1.0038(7) 0.24038(13) 0.6403(2) 0.0558(6) Uani 1 1 d . . . . . N1 N 1.1865(7) 0.18825(14) 0.6833(3) 0.0642(7) Uani 1 1 d . . . . . C004 C 0.6937(10) 0.3326(2) 0.750000 0.0492(9) Uani 1 2 d S T P . . C005 C 0.8923(8) 0.2726(2) 0.750000 0.0470(9) Uani 1 2 d S T P . . C006 C 0.5975(8) 0.36268(18) 0.6275(3) 0.0578(8) Uani 1 1 d . . . . . C007 C 0.3423(10) 0.4505(3) 0.750000 0.0635(11) Uani 1 2 d S T P . . C008 C 0.4215(8) 0.42125(19) 0.6266(3) 0.0651(8) Uani 1 1 d . . . . . H008 H 0.361(7) 0.4454(19) 0.542(4) 0.060(9) Uiso 1 1 d . . . . . H002 H 0.98(2) 0.250000 0.500000 0.17(3) Uiso 1 2 d S . P . . H006 H 0.648(7) 0.3441(18) 0.565(4) 0.054(10) Uiso 1 1 d . . . . . 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 Br01 0.0752(5) 0.0680(5) 0.1139(6) 0.000 0.000 0.0017(2) N002 0.0707(14) 0.0636(14) 0.0330(10) -0.0017(10) 0.0027(10) -0.0068(13) N1 0.0836(17) 0.0647(15) 0.0442(12) -0.0042(12) 0.0042(12) -0.0030(13) C004 0.0532(19) 0.059(2) 0.0353(16) 0.000 0.000 -0.0162(18) C005 0.058(2) 0.058(2) 0.0247(14) 0.000 0.000 -0.0183(16) C006 0.0707(19) 0.0713(19) 0.0315(13) -0.0006(13) 0.0020(11) -0.0066(15) C007 0.056(2) 0.063(2) 0.072(3) 0.000 0.000 -0.009(2) C008 0.0705(19) 0.0724(19) 0.0523(16) 0.0101(15) -0.0034(13) -0.0061(16) 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' Br Br -0.6763 1.2805 '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' 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 N1 N002 H002 117(2) . . ? C005 N002 N1 108.6(2) . . ? C005 N002 H002 135(2) . . ? N1 N1 N002 107.98(14) 6_557 . ? C006 C004 C005 121.2(2) . . ? C006 C004 C005 121.2(2) 6_557 . ? C006 C004 C006 117.7(4) 6_557 . ? N002 C005 N002 106.8(4) 6_557 . ? N002 C005 C004 126.61(18) 6_557 . ? N002 C005 C004 126.61(18) . . ? C004 C006 H006 114(3) . . ? C008 C006 C004 121.5(3) . . ? C008 C006 H006 125(3) . . ? C008 C007 Br01 119.2(2) . . ? C008 C007 Br01 119.2(2) 6_557 . ? C008 C007 C008 121.6(5) 6_557 . ? C006 C008 H008 124(2) . . ? C007 C008 C006 118.8(3) . . ? C007 C008 H008 117(2) . . ? 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 Br01 C007 1.902(5) . ? N002 N1 1.353(4) . ? N002 C005 1.329(3) . ? N002 H002 1.380(6) . ? N1 N1 1.298(5) 6_557 ? C004 C005 1.454(6) . ? C004 C006 1.392(4) . ? C004 C006 1.392(4) 6_557 ? C006 C008 1.378(5) . ? C006 H006 0.74(4) . ? C007 C008 1.374(4) 6_557 ? C007 C008 1.374(4) . ? C008 H008 0.98(4) . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Br01 C007 C008 C006 176.2(3) . . . . ? N1 N002 C005 N002 -0.4(4) . . . 6_557 ? N1 N002 C005 C004 178.1(3) . . . . ? C004 C006 C008 C007 0.4(5) . . . . ? C005 N002 N1 N1 0.2(3) . . . 6_557 ? C005 C004 C006 C008 -177.0(3) . . . . ? C006 C004 C005 N002 0.4(6) . . . . ? C006 C004 C005 N002 -178.6(3) 6_557 . . . ? C006 C004 C005 N002 -0.4(6) 6_557 . . 6_557 ? C006 C004 C005 N002 178.6(3) . . . 6_557 ? C006 C004 C006 C008 2.0(6) 6_557 . . . ? C008 C007 C008 C006 -3.0(7) 6_557 . . . ?