#------------------------------------------------------------------------------ #$Date: 2020-08-27 04:48:42 +0300 (Thu, 27 Aug 2020) $ #$Revision: 255679 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705278.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_7705278 loop_ _publ_author_name 'Cha, Jeongmin' 'Kwon, Hyunchul' 'Song, Hayoung' 'Lee, Eunsung' _publ_section_title ; Dinitrogen activation by penta-pyridyl molybdenum complex ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02692A _journal_year 2020 _chemical_formula_moiety 'C29 H25 Mo N7' _chemical_formula_sum 'C29 H25 Mo N7' _chemical_formula_weight 567.50 _chemical_properties_physical Air-sensitive,Moisture-sensitive,Oxygen-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-05-18 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-12-10 deposited with the CCDC. 2020-08-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.307(3) _cell_length_b 11.256(2) _cell_length_c 20.349(4) _cell_measurement_reflns_used 1781 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.372 _cell_measurement_theta_min 2.511 _cell_volume 3277.0(11) _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type Synchrotron _diffrn_measurement_method phi-scan _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.70000 _diffrn_reflns_av_R_equivalents 0.0135 _diffrn_reflns_av_unetI/netI 0.0231 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 3254 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.511 _diffrn_source Synchrotron _exptl_absorpt_coefficient_mu 0.426 _exptl_absorpt_correction_type none _exptl_crystal_colour 'dull violet' _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.150 _exptl_crystal_description block _exptl_crystal_F_000 1160 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.734 _refine_diff_density_min -1.963 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 87 _refine_ls_number_reflns 1781 _refine_ls_number_restraints 54 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0578 _refine_ls_R_factor_gt 0.0567 _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^)+(0.0731P)^2^+38.9779P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1540 _refine_ls_wR_factor_ref 0.1546 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1706 _reflns_number_total 1781 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cmc21_a.res in Cmcm cmc21.res created by SHELXL-2016/4 at 17:19:51 on 18-May-2019 REM Old TITL cmc21_a.res in Cmcm REM SHELXT solution in Cmcm REM R1 0.108, Rweak 0.003, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C36 Mo N12 CELL 0.70000 14.307 11.256 20.349 90 90 90 ZERR 4 0.0029 0.0023 0.0041 0 0 0 LATT 7 SYMM -X,-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM +X,-Y,-Z SFAC C H Mo N UNIT 116 100 4 28 DELU C10 C6 C4 C2 C1 C5 C9 C7 C8 SIMU C10 C6 C4 C2 C1 C5 C9 C7 C8 EADP C5 C4 EADP N3 N1 EADP C8 C2 L.S. 20 PLAN 80 SIZE 0.1 0.1 0.1 TEMP -173.15 BOND $H list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.073100 38.977901 FVAR 0.41291 MO1 3 0.000000 0.507943 0.750000 10.25000 0.00338 0.00158 = 0.01248 0.00000 0.00000 0.00000 N1 4 0.000000 0.694146 0.750000 10.25000 0.01041 0.00512 = 0.02362 0.00000 0.00000 0.00000 N2 4 0.111658 0.517288 0.681619 11.00000 0.01116 0.00975 = 0.02155 0.00384 0.00985 0.00288 N3 4 0.000000 0.335439 0.750000 10.25000 0.01041 0.00512 = 0.02362 0.00000 0.00000 0.00000 C6 1 0.180371 0.601171 0.689428 11.00000 0.01489 0.01270 = 0.05498 0.00985 0.01406 -0.00077 C3 1 0.082236 0.755911 0.750000 10.50000 0.01597 0.01202 = 0.02588 0.00000 0.00000 -0.00767 N4 4 0.000000 0.233954 0.750000 10.25000 0.02362 0.00842 = 0.09816 0.00000 0.00000 0.00000 C10 1 0.120784 0.440025 0.630493 11.00000 0.03673 0.01625 = 0.02386 0.00216 0.00958 0.00967 AFIX 43 H10 2 0.074355 0.380359 0.625522 11.00000 -1.20000 AFIX 0 C4 1 0.173819 0.682044 0.750000 10.50000 0.01414 0.01934 = 0.07744 0.00000 0.00000 -0.01148 C1 1 0.000000 0.940311 0.750000 10.25000 0.05637 0.00500 = 0.06168 0.00000 0.00000 0.00000 AFIX 43 H1 2 0.000000 1.024710 0.750000 10.25000 -1.20000 AFIX 0 C2 1 0.082612 0.879495 0.750000 10.50000 0.05560 0.02782 = 0.07946 0.00000 0.00000 -0.00345 AFIX 43 H2 2 0.140204 0.921503 0.750000 10.50000 -1.20000 AFIX 0 C5 1 0.256671 0.768927 0.750000 10.50000 0.01414 0.01934 = 0.07744 0.00000 0.00000 -0.01148 PART -1 AFIX 137 H5A 2 0.247249 0.829046 0.784199 10.50000 -1.50000 H5B 2 0.260992 0.807872 0.707035 10.50000 -1.50000 H5C 2 0.314609 0.725270 0.758766 10.50000 -1.50000 AFIX 0 PART 0 C9 1 0.191902 0.442434 0.586007 11.00000 0.07284 0.02594 = 0.05209 0.00489 0.04636 0.01100 AFIX 43 H9 2 0.194255 0.386531 0.551070 11.00000 -1.20000 AFIX 0 C7 1 0.254406 0.607337 0.645114 11.00000 0.04180 0.02588 = 0.11124 -0.00076 0.05431 -0.00823 AFIX 43 H7 2 0.300865 0.666665 0.651079 11.00000 -1.20000 AFIX 0 C8 1 0.262355 0.530160 0.592953 11.00000 0.05560 0.02782 = 0.07946 0.00000 0.00000 -0.00345 AFIX 43 H8 2 0.312939 0.535437 0.562851 11.00000 -1.20000 AFIX 0 HKLF 4 REM cmc21_a.res in Cmcm REM R1 = 0.0567 for 1706 Fo > 4sig(Fo) and 0.0578 for all 1781 data REM 87 parameters refined using 54 restraints END WGHT 0.0733 38.8192 REM Highest difference peak 1.734, deepest hole -1.963, 1-sigma level 0.139 Q1 1 0.2323 0.5151 0.5738 11.00000 0.05 1.63 Q2 1 0.2875 0.5356 0.6193 11.00000 0.05 1.39 Q3 1 0.0000 0.4005 0.7500 10.25000 0.05 0.50 Q4 1 -0.0456 0.5446 0.7805 11.00000 0.05 0.47 Q5 1 0.2728 0.7542 0.7188 11.00000 0.05 0.47 Q6 1 0.0588 0.5042 0.7129 11.00000 0.05 0.45 Q7 1 0.0418 0.4578 0.7221 11.00000 0.05 0.44 Q8 1 0.2812 0.6014 0.6595 11.00000 0.05 0.44 Q9 1 -0.0353 0.7149 0.7500 10.50000 0.05 0.40 Q10 1 0.2444 0.8236 0.7500 10.50000 0.05 0.39 Q11 1 0.1389 0.5670 0.6796 11.00000 0.05 0.37 Q12 1 0.1308 0.4618 0.6609 11.00000 0.05 0.37 Q13 1 0.0000 0.6171 0.7500 10.25000 0.05 0.36 Q14 1 0.0000 0.3328 0.7172 10.50000 0.05 0.35 Q15 1 0.0000 0.9758 0.8167 10.50000 0.05 0.35 Q16 1 0.0000 0.5144 0.8264 10.50000 0.05 0.35 Q17 1 0.0850 0.9824 0.7500 10.50000 0.05 0.34 Q18 1 0.1247 0.9614 0.7500 10.50000 0.05 0.34 Q19 1 0.1192 1.0434 0.7780 11.00000 0.05 0.33 Q20 1 0.2037 0.6345 0.6606 11.00000 0.05 0.32 Q21 1 0.2777 0.6724 0.6199 11.00000 0.05 0.32 Q22 1 0.2363 0.3242 0.4984 11.00000 0.05 0.30 Q23 1 0.2150 0.2371 0.5663 11.00000 0.05 0.29 Q24 1 0.1304 0.9742 0.6791 11.00000 0.05 0.29 Q25 1 0.3660 0.5184 0.6069 11.00000 0.05 0.29 Q26 1 0.0635 0.5458 0.6584 11.00000 0.05 0.29 Q27 1 0.2225 0.2757 0.5391 11.00000 0.05 0.29 Q28 1 0.2240 0.5676 0.6436 11.00000 0.05 0.28 Q29 1 0.0613 1.0007 0.6825 11.00000 0.05 0.28 Q30 1 0.0000 0.5133 0.6231 10.50000 0.05 0.26 Q31 1 -0.0388 0.9344 0.7809 11.00000 0.05 0.25 Q32 1 0.2263 0.7419 0.6225 11.00000 0.05 0.25 Q33 1 0.2001 0.3188 0.5838 11.00000 0.05 0.24 Q34 1 0.2222 0.6618 0.5750 11.00000 0.05 0.22 Q35 1 0.2436 0.5978 0.6802 11.00000 0.05 0.22 Q36 1 0.2996 0.4682 0.6597 11.00000 0.05 0.22 Q37 1 0.2274 0.6240 0.5427 11.00000 0.05 0.22 Q38 1 0.1800 0.3639 0.5343 11.00000 0.05 0.22 Q39 1 0.3545 0.5000 0.5260 11.00000 0.05 0.22 Q40 1 0.2013 0.6394 0.5720 11.00000 0.05 0.21 Q41 1 0.2384 0.4072 0.5730 11.00000 0.05 0.21 Q42 1 0.1979 0.5799 0.6980 11.00000 0.05 0.20 Q43 1 0.0618 0.5250 0.5998 11.00000 0.05 0.20 Q44 1 0.0000 0.4484 0.5984 10.50000 0.05 0.20 Q45 1 0.0736 0.4443 0.5671 11.00000 0.05 0.20 Q46 1 0.0990 0.5019 0.5583 11.00000 0.05 0.19 Q47 1 0.3655 0.5852 0.5355 11.00000 0.05 0.19 Q48 1 0.3738 0.5186 0.5481 11.00000 0.05 0.19 Q49 1 0.0952 0.3866 0.6391 11.00000 0.05 0.19 Q50 1 0.3812 0.5587 0.6746 11.00000 0.05 0.18 Q51 1 0.1768 0.8790 0.8377 11.00000 0.05 0.18 Q52 1 0.2546 0.8181 0.6780 11.00000 0.05 0.18 Q53 1 0.3232 0.9222 0.7500 10.50000 0.05 0.18 Q54 1 0.2818 0.6196 0.5752 11.00000 0.05 0.17 Q55 1 0.2750 0.7868 0.6600 11.00000 0.05 0.17 Q56 1 -0.1055 0.4164 0.7500 10.50000 0.05 0.17 Q57 1 0.1017 0.4216 0.6226 11.00000 0.05 0.17 Q58 1 0.0000 0.4311 0.6439 10.50000 0.05 0.17 Q59 1 0.1045 0.4792 0.6279 11.00000 0.05 0.17 Q60 1 0.2834 0.4032 0.6181 11.00000 0.05 0.16 Q61 1 0.1048 0.5894 0.7221 11.00000 0.05 0.16 Q62 1 0.3342 0.5854 0.7500 10.50000 0.05 0.16 Q63 1 0.0633 0.3944 0.6830 11.00000 0.05 0.16 Q64 1 0.1304 0.5889 0.7500 10.50000 0.05 0.16 Q65 1 0.0537 0.4578 0.6597 11.00000 0.05 0.15 Q66 1 0.3405 0.6354 0.6818 11.00000 0.05 0.15 Q67 1 0.2017 0.6869 0.6022 11.00000 0.05 0.15 Q68 1 0.2501 0.3157 0.5985 11.00000 0.05 0.15 Q69 1 0.3000 0.5363 0.5355 11.00000 0.05 0.15 Q70 1 0.3675 0.6109 0.7744 11.00000 0.05 0.15 Q71 1 -0.0894 1.1255 0.7500 10.50000 0.05 0.15 Q72 1 0.1601 0.4066 0.5813 11.00000 0.05 0.15 Q73 1 0.1607 0.5211 0.5679 11.00000 0.05 0.14 Q74 1 0.0112 0.2678 0.7500 10.50000 0.05 0.13 Q75 1 0.4202 0.2772 0.5594 11.00000 0.05 0.13 Q76 1 0.4208 0.6429 0.4821 11.00000 0.05 0.13 Q77 1 0.0000 0.6694 0.8221 10.50000 0.05 0.13 Q78 1 0.2964 0.6970 0.6852 11.00000 0.05 0.13 Q79 1 0.1706 0.9707 0.7086 11.00000 0.05 0.12 Q80 1 0.0000 0.8686 0.7500 10.25000 0.05 0.12 REM The information below was added by Olex2. REM REM R1 = 0.0567 for 1706 Fo > 4sig(Fo) and 0.0578 for all 3348 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.73, deepest hole -1.96 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0578 REM R1_gt = 0.0567 REM wR_ref = 0.1546 REM GOOF = 1.118 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 3348 REM Reflections_gt = 1706 REM Parameters = n/a REM Hole = -1.96 REM Peak = 1.73 REM Flack = n/a ; _cod_data_source_file d0dt02692a2.cif _cod_data_source_block cmc21 _cod_original_cell_volume 3277.0(12) _cod_database_code 7705278 _shelx_shelxl_version_number 2016/4 _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 0.959 _shelx_estimated_absorpt_t_min 0.959 _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. Rigid bond restraints C10, C6, C4, C2, C1, C5, C9, C7, C8 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints C10 \\sim C6 \\sim C4 \\sim C2 \\sim C1 \\sim C5 \\sim C9 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C5) = Uanis(C4) Uanis(N3) = Uanis(N1) Uanis(C8) = Uanis(C2) 4. Others Fixed Sof: H5A(0.5) H5B(0.5) H5C(0.5) 5.a Aromatic/amide H refined with riding coordinates: C10(H10), C1(H1), C2(H2), C9(H9), C7(H7), C8(H8) 5.b Idealised Me refined as rotating group: C5(H5A,H5B,H5C) ; _shelx_fab_file ; 0 0 8 19.3627 0.0828 0 0 10 21.3989 -0.0017 0 0 12 22.5994 -0.0644 0 0 14 18.8801 0.0367 0 0 16 17.6382 0.0091 0 0 18 9.8692 -0.0424 0 0 20 0.3628 0.0508 0 0 22 -1.3761 -0.0284 0 0 24 -0.7793 -0.3616 0 2 1 0.8428 -0.0395 0 2 2 -97.2862 -0.1087 0 2 3 9.1131 0.0406 0 2 5 22.7553 0.0032 0 2 6 -14.9349 0.0448 0 2 7 24.4744 -0.0058 0 2 8 4.5755 -0.0235 0 2 9 12.8287 0.0132 0 2 10 -19.1520 -0.0044 0 2 11 2.5720 -0.0293 0 2 12 -21.0665 0.0162 0 2 13 -4.4969 0.0015 0 2 14 -15.9034 -0.0160 0 2 15 -10.1103 0.0176 0 2 16 -16.2320 -0.0005 0 2 17 -8.8475 -0.0107 0 2 18 -6.5288 -0.0232 0 2 19 -5.4100 0.0075 0 2 20 1.6616 0.0083 0 2 21 -5.7355 0.0017 0 2 22 1.0064 0.0001 0 2 23 -4.8748 -0.0209 0 2 24 0.8984 -0.2129 0 2 25 -1.8298 -0.0303 0 4 0 12.5379 0.0053 0 4 1 2.8583 0.0040 0 4 2 7.0662 -0.0169 0 4 3 -2.4065 0.0085 0 4 4 -9.0027 0.0186 0 4 5 -15.0417 -0.0156 0 4 6 -27.2776 0.0013 0 4 7 -18.2384 0.0042 0 4 8 -30.2833 -0.0026 0 4 9 -14.8872 0.0102 0 4 10 -14.1006 0.0051 0 4 11 -7.9175 0.0037 0 4 12 4.2811 -0.0320 0 4 13 0.6652 -0.0073 0 4 14 12.7628 0.0143 0 4 15 4.6164 -0.0184 0 4 16 12.5713 0.0235 0 4 17 3.7233 0.0157 0 4 18 6.2187 -0.0316 0 4 19 1.7467 0.0098 0 4 20 -1.0770 0.0229 0 4 21 2.4476 0.0119 0 4 22 -3.9715 -0.0813 0 4 23 3.1719 0.0620 0 4 24 -3.8164 -0.3502 0 6 0 23.2768 -0.0017 0 6 1 -1.1190 0.0170 0 6 2 24.5328 -0.0017 0 6 3 -2.2709 -0.0124 0 6 4 24.9093 0.0001 0 6 5 1.1121 -0.0048 0 6 6 26.1254 -0.0095 0 6 7 4.7124 0.0152 0 6 8 26.4900 0.0156 0 6 9 3.6770 -0.0134 0 6 10 15.7589 0.0112 0 6 11 4.1850 0.0104 0 6 12 1.6727 -0.0189 0 6 13 3.7487 0.0075 0 6 14 -4.8765 0.0108 0 6 15 -1.0734 -0.0149 0 6 16 -6.5354 0.0319 0 6 17 -1.6498 0.0091 0 6 18 -3.5311 -0.0225 0 6 19 1.6074 -0.0541 0 6 20 1.5478 0.0674 0 6 21 2.6678 -0.0409 0 6 22 3.0189 0.3924 0 6 23 1.8669 0.1300 0 8 0 -7.2867 -0.0061 0 8 1 2.5013 0.0186 0 8 2 -5.3870 0.0137 0 8 3 5.9018 -0.0012 0 8 4 -4.0968 0.0047 0 8 5 6.5590 -0.0123 0 8 6 -5.0379 -0.0221 0 8 7 5.9103 0.0147 0 8 8 -5.4287 0.0036 0 8 9 2.6439 0.0013 0 8 10 -4.9049 0.0261 0 8 11 -2.3623 -0.0075 0 8 12 -1.7656 -0.0149 0 8 13 -2.2813 0.0106 0 8 14 1.2578 -0.0322 0 8 15 0.7687 -0.0350 0 8 16 1.0233 0.0850 0 8 17 0.1911 0.0343 0 8 18 -0.3785 0.0516 0 8 19 -1.0907 0.2114 0 8 20 -2.3242 -0.3297 0 10 0 -9.6948 0.0306 0 10 1 -0.1293 0.0067 0 10 2 -9.4499 -0.0061 0 10 3 2.0589 -0.0076 0 10 4 -9.2734 -0.0200 0 10 5 2.0958 -0.0095 0 10 6 -8.0751 0.0211 0 10 7 -2.4887 0.0296 0 10 8 -5.0018 -0.0099 0 10 9 -2.3259 -0.0033 0 10 10 -2.9030 -0.0401 0 10 11 1.8498 -0.0457 0 10 12 -1.5669 0.0903 0 10 13 2.3654 0.0738 0 10 14 1.1224 0.0535 0 10 15 -1.3253 0.0597 0 10 16 2.1622 -0.3491 0 10 17 -4.1087 -0.1884 0 12 0 2.6433 -0.0710 0 12 1 1.4263 0.0362 0 12 2 3.3944 -0.0360 0 12 3 2.9207 0.0706 0 12 4 4.7812 -0.0423 0 12 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-0.0617 11 1 8 6.4628 -0.2070 11 1 9 3.7560 -0.1445 11 1 10 3.9290 -0.1392 11 1 11 6.0332 -0.0783 11 1 12 1.2693 0.0360 11 1 13 6.6416 -0.0929 11 1 14 0.1918 -0.0004 11 1 15 1.8733 0.0799 11 1 16 -1.5346 0.1679 11 1 17 -3.0473 0.2307 11 1 18 -2.0549 0.0001 11 1 19 -3.2485 0.0772 11 3 0 -18.2860 0.8714 11 3 1 3.0581 0.1695 11 3 2 -19.2686 0.4866 11 3 3 5.0599 -0.0847 11 3 4 -18.9584 0.0448 11 3 5 3.1580 0.0840 11 3 6 -15.1012 -0.1014 11 3 7 2.6387 0.2489 11 3 8 -11.6843 -0.0733 11 3 9 0.8593 -0.0658 11 3 10 -9.8860 -0.1824 11 3 11 -3.8176 -0.1770 11 3 12 -6.1183 -0.1219 11 3 13 -6.1833 0.1047 11 3 14 -1.4374 0.1441 11 3 15 -3.8474 0.1239 11 3 16 0.0358 0.0824 11 3 17 0.4065 -0.1303 11 3 18 -0.5088 -0.1721 11 3 19 2.7207 -0.2047 11 5 0 5.7986 0.9103 11 5 1 -1.5185 0.2257 11 5 2 5.7975 0.5445 11 5 3 -3.4067 0.0311 11 5 4 5.1891 -0.0048 11 5 5 -3.2873 -0.0358 11 5 6 4.6903 -0.0948 11 5 7 -2.0987 0.0178 11 5 8 5.2582 -0.0321 11 5 9 -0.4874 -0.0108 11 5 10 5.2308 -0.0899 11 5 11 1.7408 -0.0753 11 5 12 4.1459 -0.0195 11 5 13 3.8795 -0.0356 11 5 14 2.8110 0.1493 11 5 15 4.3519 0.1207 11 5 16 1.2950 0.3849 11 5 17 3.1433 0.2004 11 7 0 11.0363 0.9052 11 7 1 0.7736 0.3991 11 7 2 10.2315 0.4268 11 7 3 1.9144 0.3126 11 7 4 8.4250 0.0640 11 7 5 2.2110 -0.0620 11 7 6 6.1605 -0.1744 11 7 7 1.4829 -0.2285 11 7 8 4.0292 -0.1788 11 7 9 0.3170 -0.0373 11 7 10 2.5604 0.0292 11 7 11 0.2885 0.0474 11 7 12 0.8796 -0.0213 11 7 13 1.0193 -0.0777 11 7 14 -0.7863 -0.2587 11 7 15 0.4917 -0.1392 11 9 0 -7.3324 0.7532 11 9 1 -0.0928 0.3704 11 9 2 -7.0561 0.6324 11 9 3 0.7303 0.1913 11 9 4 -6.8009 0.1572 11 9 5 1.7760 0.0752 11 9 6 -6.8486 -0.2662 11 9 7 0.8205 -0.0211 11 9 8 -6.0980 -0.3261 11 9 9 -0.7294 -0.1809 11 9 10 -3.9621 -0.2996 11 9 11 -1.1323 -0.1966 11 11 0 -1.7963 0.7378 11 11 1 -0.2732 1.0091 11 11 2 -1.4162 0.0458 12 0 0 29.2345 0.6828 12 0 2 24.7903 -0.0934 12 0 4 15.1384 -0.6209 12 0 6 6.7243 0.0489 12 0 8 1.3366 0.2208 12 0 10 -2.2255 -0.0240 12 0 12 -1.5746 0.0328 12 0 14 3.2493 -0.0272 12 0 16 4.8167 0.0954 12 0 18 2.2564 0.4633 12 2 0 -12.6841 -0.9837 12 2 1 1.8319 0.0384 12 2 2 -10.7218 -0.3458 12 2 3 2.6027 0.0302 12 2 4 -5.6962 -0.0107 12 2 5 1.8564 -0.1761 12 2 6 0.0731 -0.0802 12 2 7 2.9217 -0.1210 12 2 8 3.8121 0.1054 12 2 9 2.1595 0.1516 12 2 10 3.6401 0.1553 12 2 11 -0.9376 0.1477 12 2 12 0.2423 -0.2437 12 2 13 -3.4760 -0.0666 12 2 14 -3.4730 -0.0655 12 2 15 -4.1792 -0.1268 12 2 16 -5.3157 0.4853 12 2 17 -2.0924 -0.0831 12 2 18 -4.0086 0.3116 12 4 0 -5.1658 -0.8533 12 4 1 0.3450 -0.1626 12 4 2 -7.5535 -0.4382 12 4 3 -0.3603 0.0168 12 4 4 -11.1315 -0.1774 12 4 5 -2.0530 0.0043 12 4 6 -11.3045 0.0986 12 4 7 -2.3726 -0.1609 12 4 8 -9.1872 0.1980 12 4 9 -1.6302 -0.0457 12 4 10 -6.3155 0.1265 12 4 11 -0.5359 0.1504 12 4 12 -1.8282 0.1209 12 4 13 1.0349 -0.0345 12 4 14 1.6547 -0.1058 12 4 15 2.6087 -0.2038 12 4 16 1.7619 -0.4080 12 4 17 2.9774 -0.0908 12 6 0 9.2966 -0.8538 12 6 1 -0.2613 -0.2665 12 6 2 10.5284 -0.6999 12 6 3 -0.9027 -0.2030 12 6 4 11.8158 -0.0473 12 6 5 -1.1371 0.0291 12 6 6 11.0036 0.1859 12 6 7 -0.8909 0.1257 12 6 8 9.2493 -0.0943 12 6 9 -0.8214 -0.1060 12 6 10 6.9647 0.1723 12 6 11 -0.1118 -0.1114 12 6 12 3.8165 0.6090 12 6 13 0.9103 0.1814 12 6 14 0.9195 0.3394 12 6 15 0.5409 0.1815 12 8 0 -0.8247 -0.8305 12 8 1 1.3950 -0.4517 12 8 2 -1.1906 -0.3981 12 8 3 4.2965 -0.2260 12 8 4 -2.0233 -0.0506 12 8 5 5.7113 -0.0694 12 8 6 -2.6712 0.2629 12 8 7 3.9142 0.1206 12 8 8 -2.8329 0.3774 12 8 9 0.7423 0.2155 12 8 10 -2.6394 -0.0546 12 8 11 -1.1149 0.0721 12 8 12 -1.7568 -0.4340 12 10 0 -4.0953 -0.6297 12 10 1 -1.5786 -0.5121 12 10 2 -3.6984 -0.4867 12 10 3 -3.4845 -0.3954 12 10 4 -2.5071 -0.4177 12 10 5 -3.1983 -0.1772 13 1 0 5.9997 1.1956 13 1 1 -2.4017 -0.2897 13 1 2 5.8563 -0.0309 13 1 3 -6.3787 0.1487 13 1 4 5.0526 0.1088 13 1 5 -6.2891 0.3147 13 1 6 3.6423 0.2837 13 1 7 -1.9332 -0.0266 13 1 8 2.7850 -0.3367 13 1 9 2.5689 -0.1308 13 1 10 1.8457 -0.2324 13 1 11 5.4446 0.0234 13 1 12 -0.1401 0.1704 13 1 13 4.8600 -0.0115 13 1 14 -1.2676 0.2428 13 1 15 0.2402 -0.0465 13 1 16 -1.5860 0.4760 13 1 17 -3.2177 0.0197 13 3 0 -13.2679 0.8624 13 3 1 4.4303 0.1859 13 3 2 -12.9681 0.5247 13 3 3 8.3537 -0.1559 13 3 4 -11.3592 0.1350 13 3 5 6.9876 0.0118 13 3 6 -8.5249 -0.0759 13 3 7 5.3009 0.2298 13 3 8 -5.9594 -0.1484 13 3 9 1.7143 -0.1391 13 3 10 -3.7169 -0.1653 13 3 11 -2.8033 -0.2601 13 3 12 -1.3867 0.1038 13 3 13 -3.8912 0.0868 13 3 14 0.0039 0.5023 13 3 15 -1.3040 0.2546 13 3 16 -0.0142 0.4898 13 5 0 5.6637 0.9282 13 5 1 -2.1028 0.3363 13 5 2 5.6408 0.7134 13 5 3 -4.9389 0.1593 13 5 4 4.6512 0.1202 13 5 5 -5.3470 -0.0302 13 5 6 3.2537 -0.0673 13 5 7 -4.3627 -0.0092 13 5 8 2.8652 0.0141 13 5 9 -1.9882 0.0774 13 5 10 2.7656 -0.1439 13 5 11 1.4722 0.0438 13 5 12 2.3191 -0.2985 13 5 13 2.9773 0.0348 13 5 14 0.9339 -0.3383 13 7 0 0.2791 0.8027 13 7 1 0.9960 0.2688 13 7 2 0.4586 0.3219 13 7 3 2.1749 0.2771 13 7 4 1.2132 0.3659 13 7 5 2.3724 0.0310 13 7 6 2.2156 0.2524 13 7 7 2.5275 -0.1100 13 7 8 2.0197 -0.1202 13 7 9 2.1037 0.0039 13 7 10 0.6463 0.0098 13 7 11 1.1047 0.0208 13 7 12 -0.0824 0.3456 13 9 0 -1.3447 0.7189 13 9 1 0.0337 0.5673 13 9 2 -1.5168 0.6032 13 9 3 0.4153 0.4623 13 9 4 -2.2588 -0.0973 13 9 5 0.7518 0.1960 13 9 6 -2.8742 -0.4989 14 0 0 14.2284 0.8003 14 0 2 12.6111 -0.0209 14 0 4 7.0258 -0.6386 14 0 6 -0.2875 -0.0591 14 0 8 -2.9646 0.1807 14 0 10 -1.4973 0.1103 14 0 12 -1.4671 0.2735 14 0 14 -1.3375 0.3002 14 2 0 -11.3621 -0.9396 14 2 1 1.3788 0.0957 14 2 2 -8.7524 -0.5565 14 2 3 1.0609 0.1197 14 2 4 -3.1196 0.0217 14 2 5 -0.0299 -0.0973 14 2 6 0.8396 -0.0556 14 2 7 1.9079 -0.1750 14 2 8 1.5038 -0.0788 14 2 9 2.0918 -0.0042 14 2 10 0.4778 0.3893 14 2 11 0.1133 0.1680 14 2 12 -1.4818 0.3180 14 2 13 -0.7973 0.0569 14 2 14 -2.6520 0.0694 14 2 15 -0.5922 -0.1017 14 4 0 0.1024 -0.8736 14 4 1 0.1272 -0.1527 14 4 2 0.5354 -0.4942 14 4 3 -0.4402 -0.0183 14 4 4 0.0605 -0.1182 14 4 5 -1.3936 0.0042 14 4 6 -1.4843 0.1307 14 4 7 -1.7295 -0.0564 14 4 8 -1.4060 -0.0480 14 4 9 -1.4529 0.0514 14 4 10 0.2200 -0.2749 14 4 11 -0.4998 0.1768 14 4 12 1.0084 0.0850 14 4 13 -0.1889 -0.0434 14 4 14 -0.1654 0.3468 14 6 0 2.6522 -0.8191 14 6 1 -0.5565 -0.3424 14 6 2 2.3919 -0.3325 14 6 3 -1.9208 -0.1948 14 6 4 1.7463 0.0745 14 6 5 -2.9480 0.0678 14 6 6 1.3820 0.0382 14 6 7 -2.2368 0.2238 14 6 8 1.1517 -0.0444 14 6 9 -0.1558 0.0432 14 6 10 0.8913 0.2689 14 6 11 1.2986 -0.1210 14 8 0 -1.9769 -0.7161 14 8 1 1.0965 -0.4969 14 8 2 -1.2281 -0.6159 14 8 3 2.9980 -0.2222 14 8 4 -0.1123 -0.0444 14 8 5 3.5354 -0.0917 14 8 6 0.3050 0.5022 15 1 0 -1.8646 1.1674 15 1 1 1.4479 -0.2092 15 1 2 -0.6565 -0.0036 15 1 3 1.6907 0.0938 15 1 4 0.4487 0.2235 15 1 5 1.7928 0.2339 15 1 6 -1.1213 0.2001 15 1 7 5.0926 0.0527 15 1 8 -2.0306 -0.4347 15 1 9 5.6646 -0.1181 15 1 10 -0.8240 0.0726 15 1 11 2.5074 -0.0452 15 1 12 -1.3958 0.5611 15 1 13 0.2807 0.0895 15 3 0 -3.8209 0.8410 15 3 1 0.9398 0.2084 15 3 2 -1.6165 0.3076 15 3 3 1.0111 -0.1674 15 3 4 1.0292 0.2557 15 3 5 0.5979 0.0292 15 3 6 0.5889 0.1569 15 3 7 1.4207 0.3228 15 3 8 0.6041 -0.1952 15 3 9 1.1379 -0.0503 15 3 10 2.7634 -0.1139 15 3 11 0.6681 -0.2806 15 3 12 3.1803 0.3605 15 5 0 1.5366 0.4657 15 5 1 -0.5249 0.1033 15 5 2 1.9010 0.5870 15 5 3 -1.4562 0.2460 15 5 4 1.6503 0.1201 15 5 5 -2.7067 0.0243 15 5 6 0.8563 -0.1353 15 5 7 -3.9559 -0.1791 15 5 8 0.5174 -0.1081 15 5 9 -2.8578 0.0567 15 5 10 -0.2209 -0.4197 15 7 0 -3.5451 0.7164 15 7 1 0.5931 0.4247 15 7 2 -3.3518 0.4892 15 7 3 0.9702 0.2789 15 7 4 -2.2441 0.5104 15 7 5 0.5791 0.1024 16 0 0 -2.2879 0.6981 16 0 2 -0.7297 0.0961 16 0 4 0.2290 -0.3859 16 0 6 -2.3135 -0.0611 16 0 8 -3.0247 0.2117 16 0 10 -0.9049 0.4293 16 2 0 -3.1804 -0.5946 16 2 1 1.3596 0.0803 16 2 2 -1.6342 -0.5658 16 2 3 0.6804 -0.0572 16 2 4 0.1663 0.1494 16 2 5 -1.1756 -0.2150 16 2 6 -1.1744 0.0935 16 2 7 -0.0152 -0.0899 16 2 8 -2.6006 -0.1550 16 2 9 -0.0846 -0.0202 16 2 10 -1.1238 0.4777 16 4 0 2.3171 -0.6131 16 4 1 -0.3460 -0.1831 16 4 2 4.4165 -0.5576 16 4 3 -0.8891 -0.0870 16 4 4 6.1137 -0.1294 16 4 5 -0.8578 0.0200 16 4 6 4.4327 0.0926 16 4 7 -0.4101 0.0436 16 4 8 2.8631 -0.3126 16 6 0 -2.3788 -0.8828 16 6 1 -0.1066 -0.3361 16 6 2 -2.4757 0.1789 16 6 3 -0.5948 -0.0512 17 1 0 -3.9892 0.8157 17 1 1 2.4034 -0.1189 17 1 2 -2.2745 -0.0324 17 1 3 3.3764 0.0854 17 1 4 0.1817 -0.0825 17 1 5 1.7267 0.0649 17 1 6 -0.3512 -0.4783 17 1 7 2.0622 0.0141 17 3 0 0.8827 0.8435 17 3 1 -0.3190 0.2161 17 3 2 2.5424 0.2027 17 3 3 -1.3161 -0.0620 17 3 4 3.0048 0.4948 17 3 5 -1.0346 0.1165 0 0 0 0.0 0.0 ; _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, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-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_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 Mo1 Mo 0.000000 0.50794(5) 0.750000 0.0058(2) Uani 1 4 d S T P . . N1 N 0.000000 0.6941(5) 0.750000 0.0130(9) Uani 1 4 d S T P . . N2 N 0.1117(2) 0.5173(3) 0.68162(17) 0.0142(7) Uani 1 1 d . . . . . N3 N 0.000000 0.3354(5) 0.750000 0.0130(9) Uani 1 4 d S T P . . C6 C 0.1804(3) 0.6012(4) 0.6894(3) 0.0275(10) Uani 1 1 d . U . . . C3 C 0.0822(4) 0.7559(5) 0.750000 0.0180(11) Uani 1 2 d S T P . . N4 N 0.000000 0.2340(7) 0.750000 0.043(3) Uani 1 4 d S T P . . C10 C 0.1208(3) 0.4400(4) 0.6305(2) 0.0256(9) Uani 1 1 d . U . . . H10 H 0.074355 0.380359 0.625522 0.031 Uiso 1 1 calc R . . . . C4 C 0.1738(5) 0.6820(6) 0.750000 0.0370(12) Uani 1 2 d S TU P . . C1 C 0.000000 0.9403(8) 0.750000 0.041(3) Uani 1 4 d S TU P . . H1 H 0.000000 1.024710 0.750000 0.049 Uiso 1 4 calc RS T P . . C2 C 0.0826(7) 0.8795(7) 0.750000 0.0543(13) Uani 1 2 d S TU P . . H2 H 0.140204 0.921503 0.750000 0.065 Uiso 1 2 calc RS T P . . C5 C 0.2567(4) 0.7689(6) 0.750000 0.0370(12) Uani 1 2 d S TU P . . H5A H 0.247249 0.829046 0.784199 0.055 Uiso 0.5 1 calc GR . . A -1 H5B H 0.260992 0.807872 0.707035 0.055 Uiso 0.5 1 calc GR . . A -1 H5C H 0.314609 0.725270 0.758766 0.055 Uiso 0.5 1 calc GR . . A -1 C9 C 0.1919(5) 0.4424(5) 0.5860(3) 0.0503(16) Uani 1 1 d . U . . . H9 H 0.194255 0.386531 0.551070 0.060 Uiso 1 1 calc R . . . . C7 C 0.2544(4) 0.6073(5) 0.6451(4) 0.060(2) Uani 1 1 d . U . . . H7 H 0.300865 0.666665 0.651079 0.072 Uiso 1 1 calc R . . . . C8 C 0.2624(5) 0.5302(5) 0.5930(4) 0.0543(13) Uani 1 1 d . U . . . H8 H 0.312939 0.535437 0.562851 0.065 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 Mo1 0.0034(3) 0.0016(3) 0.0125(3) 0.000 0.000 0.000 N1 0.010(2) 0.005(2) 0.024(2) 0.000 0.000 0.000 N2 0.0112(16) 0.0097(14) 0.0215(16) 0.0038(12) 0.0099(13) 0.0029(12) N3 0.010(2) 0.005(2) 0.024(2) 0.000 0.000 0.000 C6 0.0149(19) 0.0127(18) 0.055(3) 0.0098(18) 0.014(2) -0.0008(15) C3 0.016(3) 0.012(2) 0.026(3) 0.000 0.000 -0.008(2) N4 0.024(4) 0.008(4) 0.098(8) 0.000 0.000 0.000 C10 0.037(2) 0.0162(19) 0.024(2) 0.0022(16) 0.0096(19) 0.0097(18) C4 0.014(2) 0.019(2) 0.077(4) 0.000 0.000 -0.0115(18) C1 0.056(6) 0.005(4) 0.062(7) 0.000 0.000 0.000 C2 0.056(3) 0.028(2) 0.079(4) 0.000 0.000 -0.003(2) C5 0.014(2) 0.019(2) 0.077(4) 0.000 0.000 -0.0115(18) C9 0.073(4) 0.026(2) 0.052(3) 0.005(2) 0.046(3) 0.011(3) C7 0.042(3) 0.026(3) 0.111(5) -0.001(3) 0.054(4) -0.008(2) C8 0.056(3) 0.028(2) 0.079(4) 0.000 0.000 -0.003(2) 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' Mo Mo -1.6832 0.6857 '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' 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 Mo1 N2 87.16(8) . . ? N1 Mo1 N2 87.16(8) . 10_557 ? N1 Mo1 N2 87.16(8) . 12 ? N1 Mo1 N2 87.16(8) . 3_556 ? N2 Mo1 N2 81.99(19) 12 3_556 ? N2 Mo1 N2 81.99(19) . 10_557 ? N2 Mo1 N2 97.72(19) . 12 ? N2 Mo1 N2 174.32(16) 10_557 12 ? N2 Mo1 N2 97.72(19) 10_557 3_556 ? N2 Mo1 N2 174.32(16) . 3_556 ? N3 Mo1 N1 180.0 . . ? N3 Mo1 N2 92.84(8) . 3_556 ? N3 Mo1 N2 92.84(8) . . ? N3 Mo1 N2 92.84(8) . 10_557 ? N3 Mo1 N2 92.84(8) . 12 ? C3 N1 Mo1 120.6(3) . . ? C3 N1 Mo1 120.6(3) 3_556 . ? C3 N1 C3 118.8(6) 3_556 . ? C6 N2 Mo1 119.8(3) . . ? C10 N2 Mo1 122.8(3) . . ? C10 N2 C6 117.3(4) . . ? N4 N3 Mo1 180.0 . . ? N2 C6 C4 117.2(4) . . ? N2 C6 C7 120.3(5) . . ? C7 C6 C4 122.5(5) . . ? N1 C3 C4 117.0(5) . . ? N1 C3 C2 120.8(6) . . ? C2 C3 C4 122.2(6) . . ? N2 C10 H10 117.7 . . ? C9 C10 N2 124.5(5) . . ? C9 C10 H10 117.7 . . ? C6 C4 C6 106.8(5) 10_557 . ? C6 C4 C3 111.7(3) 10_557 . ? C6 C4 C3 111.7(3) . . ? C6 C4 C5 109.3(3) 10_557 . ? C6 C4 C5 109.3(3) . . ? C5 C4 C3 108.1(5) . . ? C2 C1 H1 120.1 3_556 . ? C2 C1 H1 120.1 . . ? C2 C1 C2 119.8(10) 3_556 . ? C3 C2 H2 120.1 . . ? C1 C2 C3 119.9(8) . . ? C1 C2 H2 120.1 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C10 C9 H9 120.7 . . ? C10 C9 C8 118.6(6) . . ? C8 C9 H9 120.7 . . ? C6 C7 H7 119.0 . . ? C8 C7 C6 122.1(6) . . ? C8 C7 H7 119.0 . . ? C9 C8 H8 121.4 . . ? C7 C8 C9 117.2(6) . . ? C7 C8 H8 121.4 . . ? 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 Mo1 N1 2.096(6) . ? Mo1 N2 2.121(3) 3_556 ? Mo1 N2 2.121(3) 10_557 ? Mo1 N2 2.121(3) 12 ? Mo1 N2 2.121(3) . ? Mo1 N3 1.942(6) . ? N1 C3 1.367(6) 3_556 ? N1 C3 1.367(6) . ? N2 C6 1.372(5) . ? N2 C10 1.362(5) . ? N3 N4 1.142(10) . ? C6 C4 1.535(6) . ? C6 C7 1.393(7) . ? C3 C4 1.552(9) . ? C3 C2 1.391(10) . ? C10 H10 0.9500 . ? C10 C9 1.362(7) . ? C4 C6 1.535(6) 10_557 ? C4 C5 1.537(8) . ? C1 H1 0.9500 . ? C1 C2 1.366(11) . ? C1 C2 1.366(11) 3_556 ? C2 H2 0.9500 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C9 H9 0.9500 . ? C9 C8 1.418(9) . ? C7 H7 0.9500 . ? C7 C8 1.376(10) . ? C8 H8 0.9500 . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.418 -0.255 0.000 584.0 180.7 ? 2 -0.381 -0.047 0.500 584.0 180.7 ?