#------------------------------------------------------------------------------ #$Date: 2021-10-07 10:20:23 +0300 (Thu, 07 Oct 2021) $ #$Revision: 269820 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564855.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_1564855 loop_ _publ_author_name 'Zhang, Cai-Xia' 'Fang, Duo-Wen' 'Wang, Jun-Ling' 'Jia, Ai-Quan' 'Zhang, Qian-Feng' _publ_section_title ; Syntheses, characterizations, and reactivities of new 1,4,7-trimethyl-l,4,7-triazacyclononane (Me3tacn) molybdenum and tungsten complexes ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119599 _journal_paper_doi 10.1016/j.ica.2020.119599 _journal_volume 507 _journal_year 2020 _chemical_formula_moiety 'C12 H21 N3 O3 W' _chemical_formula_sum 'C12 H21 N3 O3 W' _chemical_formula_weight 439.17 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.859(2) _cell_length_b 13.042(2) _cell_length_c 8.2384(13) _cell_measurement_reflns_used 1876 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.29 _cell_measurement_theta_min 2.88 _cell_volume 1489.1(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.920 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0585 _diffrn_reflns_av_unetI/netI 0.0541 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.920 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 4141 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.920 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.517 _diffrn_reflns_theta_min 2.876 _exptl_absorpt_coefficient_mu 7.765 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.959 _exptl_crystal_description block _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.140 _exptl_transmission_factor_max 0.337 _exptl_transmission_factor_min 0.231 _refine_diff_density_max 2.115 _refine_diff_density_min -1.138 _refine_diff_density_rms 0.192 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.868 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 95 _refine_ls_number_reflns 1638 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.868 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.8824P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0917 _refine_ls_wR_factor_ref 0.0976 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1264 _reflns_number_total 1638 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 1a.cif _cod_data_source_block PNMA _cod_original_cell_volume 1489.0(4) _cod_database_code 1564855 _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_min 0.306 _shelx_estimated_absorpt_t_max 0.409 _shelx_res_file ; PNMA.res created by SHELXL-2014/7 TITL PNMA in Pnma CELL 0.71073 13.85890 13.04170 8.23840 90.0000 90.0000 90.0000 ZERR 4.00 0.00230 0.00210 0.00130 0.0000 0.0000 0.0000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, -Z SYMM 0.5+X, 0.5-Y, 0.5-Z SFAC C H N O W UNIT 48 84 12 12 4 L.S. 10 ACTA BOND FMAP 2 PLAN 10 size 0.20 0.18 0.14 TEMP 23.000 WGHT 0.060000 0.882400 FVAR 0.12919 MOLE 1 W1 5 0.883158 0.750000 1.031227 10.50000 0.03616 0.04588 = 0.03077 0.00000 0.00230 0.00000 O1 4 0.917516 0.592623 1.302629 11.00000 0.11643 0.08464 = 0.07597 0.02004 0.01171 0.02624 C2 1 1.022119 0.750000 0.987555 10.50000 0.02975 0.12478 = 0.03132 0.00000 -0.01542 0.00000 N1 3 0.717804 0.750000 1.029644 10.50000 0.04301 0.06259 = 0.04288 0.00000 0.00552 0.00000 N2 3 0.842212 0.641533 0.819552 11.00000 0.05678 0.07768 = 0.07123 -0.03344 -0.02674 0.01870 O2 4 1.099228 0.750000 0.967212 10.50000 0.06603 0.28836 = 0.04654 0.00000 0.00491 0.00000 C1 1 0.902002 0.644092 1.200476 11.00000 0.05139 0.07256 = 0.03698 0.00014 -0.00484 0.02332 C7 1 0.676928 0.750000 1.197496 10.50000 0.04831 0.12650 = 0.04138 0.00000 0.01741 0.00000 C3 1 0.686173 0.654030 0.942640 11.00000 0.08900 0.13456 = 0.08827 -0.03590 0.02446 -0.06956 AFIX 23 H3A 2 0.669114 0.603941 1.024811 11.00000 -1.20000 H3B 2 0.627452 0.670378 0.884028 11.00000 -1.20000 AFIX 0 C6 1 0.909285 0.553634 0.812341 11.00000 0.10244 0.08636 = 0.10083 -0.05852 -0.01784 0.03732 AFIX 137 H6A 2 0.900319 0.511215 0.906373 11.00000 -1.50000 H6B 2 0.974524 0.578320 0.809716 11.00000 -1.50000 H6C 2 0.896603 0.514237 0.716248 11.00000 -1.50000 AFIX 0 C4 1 0.744601 0.609085 0.840555 11.00000 0.06903 0.14389 = 0.34978 -0.17845 -0.00967 -0.00001 AFIX 23 H4A 2 0.714189 0.612544 0.734651 11.00000 -1.20000 H4B 2 0.746700 0.537182 0.870458 11.00000 -1.20000 AFIX 0 C5 1 0.849872 0.698171 0.666105 11.00000 0.22554 0.20725 = 0.03251 -0.01943 -0.00143 0.13376 AFIX 23 H5A 2 0.908919 0.676091 0.613429 11.00000 -1.20000 H5B 2 0.796877 0.676087 0.597598 11.00000 -1.20000 AFIX 0 HKLF 4 REM PNMA in Pnma REM R1 = 0.0389 for 1264 Fo > 4sig(Fo) and 0.0504 for all 1638 data REM 95 parameters refined using 0 restraints END WGHT 0.0459 0.0000 REM Highest difference peak 2.115, deepest hole -1.138, 1-sigma level 0.192 Q1 1 0.9473 0.7500 1.0507 10.50000 0.05 2.12 Q2 1 0.7433 0.5808 0.8975 11.00000 0.05 0.61 Q3 1 0.6139 0.7500 1.2162 10.50000 0.05 0.61 Q4 1 0.6564 0.7500 1.0632 10.50000 0.05 0.57 Q5 1 0.6209 0.6348 0.9721 11.00000 0.05 0.56 Q6 1 0.9578 0.7500 0.6873 10.50000 0.05 0.55 Q7 1 0.7006 0.7193 0.9794 11.00000 0.05 0.55 Q8 1 0.5792 0.7500 1.0817 10.50000 0.05 0.49 Q9 1 0.8760 0.6748 1.1424 11.00000 0.05 0.49 Q10 1 0.6976 0.6753 1.2490 11.00000 0.05 0.48 ; _shelx_res_checksum 84950 _shelx_hkl_file ; -2 0 0 17.99 1.06 -3 0 0 0.72 0.40 -4 0 0 1488.43 13.39 -5 0 0 0.49 0.54 -6 0 0 159.71 5.47 -7 0 0 0.17 0.64 -8 0 0 389.23 9.98 -9 0 0 -0.02 0.78 -10 0 0 123.10 6.46 -11 0 0 -0.09 0.89 -12 0 0 82.73 5.98 -13 0 0 -0.57 0.99 -14 0 0 71.78 6.20 -15 0 0 0.84 1.82 -16 0 0 19.42 4.59 -17 0 0 0.10 1.74 -18 0 0 23.29 5.22 -2 1 0 1523.50 14.51 -2 -1 0 1497.78 9.69 -3 1 0 0.28 0.39 -3 -1 0 0.74 0.45 -4 1 0 169.13 4.61 -4 -1 0 170.76 4.59 -5 1 0 0.30 0.54 -5 -1 0 -0.14 0.42 -6 1 0 940.58 13.30 -6 -1 0 926.89 13.13 -7 1 0 0.15 0.64 -7 -1 0 0.08 0.54 -8 1 0 58.61 3.98 -8 -1 0 55.08 3.86 -9 1 0 -0.27 0.66 -9 -1 0 0.94 0.98 -10 1 0 181.67 7.85 -10 -1 0 169.98 7.57 -11 1 0 0.16 0.99 -11 -1 0 0.79 1.12 -12 1 0 44.16 4.47 -12 -1 0 51.81 4.82 -13 1 0 1.07 1.29 -13 -1 0 0.06 1.23 -14 1 0 64.70 5.96 -14 -1 0 66.95 6.01 -15 1 0 1.30 1.82 -15 -1 0 -0.27 1.57 -16 1 0 33.44 5.65 -16 -1 0 35.72 5.85 -17 1 0 -0.98 1.44 -17 -1 0 0.93 2.02 0 -2 0 2530.97 23.61 -1 2 0 0.07 0.22 -1 -2 0 1.50 0.42 -2 2 0 1.55 0.50 -2 -2 0 1.70 0.52 -3 2 0 0.12 0.38 -3 -2 0 -0.15 0.34 -4 2 0 912.62 10.99 -4 -2 0 874.77 10.59 -5 2 0 0.30 0.49 -5 -2 0 0.13 0.51 -6 2 0 9.41 1.86 -6 -2 0 5.72 1.47 -7 2 0 0.22 0.65 -7 -2 0 0.70 0.80 -8 2 0 343.39 9.54 -8 -2 0 352.22 9.58 -9 2 0 0.42 0.94 -9 -2 0 0.47 0.85 -10 2 0 82.13 5.46 -10 -2 0 83.62 5.40 -11 2 0 0.03 0.87 -11 -2 0 -0.39 1.06 -12 2 0 125.72 7.38 -12 -2 0 139.87 7.72 -13 2 0 -0.39 1.26 -13 -2 0 0.69 1.28 -14 2 0 47.98 5.25 -14 -2 0 56.68 5.56 -15 2 0 0.75 1.55 -15 -2 0 -0.12 1.32 -16 2 0 26.45 5.18 -16 -2 0 35.38 5.91 -17 2 0 0.56 1.67 -17 -2 0 0.22 1.77 0 -3 0 1.56 0.49 -1 3 0 0.20 0.36 -1 -3 0 0.12 0.26 -2 3 0 304.07 5.40 -3 3 0 0.63 0.53 -3 -3 0 0.49 0.45 -4 3 0 1.81 0.79 -4 -3 0 3.63 0.99 -5 3 0 0.06 0.49 -5 -3 0 0.00 0.45 -6 3 0 548.92 10.60 -6 -3 0 546.67 10.42 -7 3 0 0.12 0.63 -7 -3 0 -0.08 0.72 -8 3 0 34.22 3.19 -8 -3 0 34.22 3.15 -9 3 0 0.44 0.92 -9 -3 0 -0.27 0.93 -10 3 0 240.24 9.17 -10 -3 0 241.79 9.10 -11 3 0 -0.26 0.90 -11 -3 0 0.26 1.10 -12 3 0 38.29 4.28 -12 -3 0 40.59 4.49 -13 3 0 0.07 1.20 -13 -3 0 0.25 1.31 -14 3 0 83.28 6.75 -14 -3 0 91.25 7.02 -15 3 0 -0.92 1.33 -15 -3 0 -0.09 1.38 -16 3 0 35.60 5.97 -16 -3 0 29.96 5.49 -17 3 0 1.51 1.87 -17 -3 0 -0.74 1.68 0 -4 0 671.09 8.00 -1 -4 0 0.46 0.43 1 -4 0 0.25 0.40 -2 4 0 42.66 2.27 -2 -4 0 48.46 2.37 -3 4 0 0.16 0.49 -3 -4 0 -0.29 0.33 -4 4 0 589.54 9.73 -4 -4 0 594.74 9.55 -5 4 0 -0.05 0.53 -5 -4 0 0.01 0.53 -6 4 0 36.00 2.90 -6 -4 0 33.62 2.75 -7 4 0 0.88 0.86 -7 -4 0 -0.19 0.65 -8 4 0 339.95 9.83 -8 -4 0 328.54 9.51 -9 4 0 0.28 0.93 -9 -4 0 1.21 1.10 -10 4 0 76.54 5.36 -10 -4 0 76.13 5.36 -11 4 0 -0.02 0.95 -11 -4 0 0.51 1.19 -12 4 0 147.56 8.13 -12 -4 0 140.78 7.86 -13 4 0 -0.34 1.16 -13 -4 0 -0.77 1.05 -14 4 0 39.62 4.86 -14 -4 0 44.13 5.02 -15 4 0 -0.85 1.36 -15 -4 0 -0.72 1.52 -16 4 0 24.68 5.09 -16 -4 0 22.10 4.81 -17 4 0 0.26 1.82 -17 -4 0 1.30 2.06 0 -5 0 0.15 0.38 -1 -5 0 0.09 0.37 1 -5 0 -0.10 0.31 -2 5 0 601.66 9.12 -2 -5 0 585.97 8.82 -3 5 0 -0.05 0.43 -3 -5 0 0.35 0.50 -4 5 0 60.63 3.35 -4 -5 0 60.41 3.28 -5 5 0 -0.05 0.54 -5 -5 0 -0.12 0.53 -6 5 0 440.37 10.15 -6 -5 0 411.98 9.60 -7 5 0 -0.11 0.64 -7 -5 0 0.01 0.66 -8 5 0 79.30 4.96 -8 -5 0 76.98 4.85 -9 5 0 0.18 1.01 -9 -5 0 -0.26 0.89 -10 5 0 158.92 7.74 -10 -5 0 157.10 7.57 -11 5 0 -0.20 1.04 -11 -5 0 -0.54 1.10 -12 5 0 42.94 4.73 -12 -5 0 51.31 5.05 -13 5 0 1.00 1.36 -13 -5 0 0.15 1.29 -14 5 0 68.90 6.44 -14 -5 0 60.13 5.88 -15 5 0 -0.72 1.58 -15 -5 0 -0.62 1.33 -16 5 0 22.61 4.98 -16 -5 0 25.45 5.07 -17 5 0 -1.16 1.47 -17 -5 0 -0.08 1.96 0 -6 0 915.88 11.55 -1 -6 0 -0.12 0.48 1 -6 0 -0.23 0.40 -2 -6 0 21.71 1.92 2 -6 0 21.39 1.97 -3 6 0 -0.11 0.55 -3 -6 0 0.81 0.66 -4 6 0 357.54 8.46 -4 -6 0 352.05 8.19 -5 6 0 -0.10 0.63 -5 -6 0 0.01 0.56 -6 6 0 101.77 5.12 -6 -6 0 103.83 5.09 -7 6 0 0.44 0.87 -7 -6 0 -0.07 0.67 -8 6 0 256.28 9.00 -8 -6 0 256.31 8.84 -9 6 0 0.40 0.96 -9 -6 0 1.19 1.30 -10 6 0 49.81 4.63 -10 -6 0 52.53 4.60 -11 6 0 0.47 1.13 -11 -6 0 -0.40 1.01 -12 6 0 81.51 6.32 -12 -6 0 79.83 6.16 -13 6 0 1.40 1.62 -13 -6 0 1.54 1.74 -14 6 0 27.08 4.94 -14 -6 0 30.28 5.18 -15 6 0 0.02 1.69 -15 -6 0 0.44 1.72 -16 6 0 19.31 4.79 -16 -6 0 25.49 5.30 0 -7 0 -0.06 0.48 -1 -7 0 0.13 0.58 1 -7 0 -0.10 0.51 -2 -7 0 463.47 9.16 2 -7 0 473.52 9.42 -3 -7 0 0.26 0.62 -4 7 0 32.21 2.83 -4 -7 0 30.63 2.68 -5 7 0 -0.34 0.65 -5 -7 0 -0.15 0.60 -6 7 0 327.32 9.43 -6 -7 0 313.39 9.01 -7 7 0 -0.91 0.67 -7 -7 0 -0.38 0.84 -8 7 0 29.53 3.35 -8 -7 0 29.14 3.26 -9 7 0 -0.32 0.95 -9 -7 0 0.03 1.00 -10 7 0 95.77 6.32 -10 -7 0 91.79 6.16 -11 7 0 -0.14 1.17 -11 -7 0 -1.02 1.09 -12 7 0 33.54 5.19 -12 -7 0 30.46 4.85 -13 7 0 0.17 1.30 -13 -7 0 0.23 1.25 -14 7 0 45.02 6.61 -14 -7 0 48.08 5.52 -15 7 0 -0.09 1.72 -15 -7 0 -0.24 1.31 -16 7 0 23.29 5.06 -16 -7 0 20.90 4.86 0 -8 0 574.15 10.70 -1 -8 0 -0.56 0.58 1 -8 0 0.31 0.56 -2 -8 0 0.71 0.73 2 -8 0 0.38 0.74 -3 -8 0 0.46 0.74 3 -8 0 0.32 0.76 -4 8 0 310.23 8.78 -4 -8 0 287.33 8.25 -5 8 0 0.99 0.98 -5 -8 0 0.44 0.74 -6 8 0 19.99 3.10 -6 -8 0 20.45 3.08 -7 8 0 -0.19 0.88 -7 -8 0 0.59 0.99 -8 8 0 162.27 7.63 -8 -8 0 160.33 7.40 -9 8 0 0.85 1.25 -9 -8 0 -0.20 1.14 -10 8 0 34.60 4.22 -10 -8 0 33.48 4.06 -11 8 0 -0.07 1.15 -11 -8 0 0.38 1.39 -12 8 0 58.43 5.68 -12 -8 0 66.22 5.93 -13 8 0 -1.18 1.19 -13 -8 0 -0.34 1.53 -14 8 0 22.06 4.74 -14 -8 0 28.50 5.36 -15 8 0 -1.86 1.58 -15 -8 0 0.41 1.58 0 -9 0 -0.25 0.62 -1 -9 0 -0.26 0.71 1 -9 0 -0.32 0.65 -2 -9 0 312.03 8.57 2 -9 0 315.94 8.73 -3 -9 0 -0.15 0.71 3 -9 0 -0.10 0.72 -4 -9 0 11.70 2.30 4 -9 0 13.23 2.54 -5 9 0 0.49 0.89 -5 -9 0 0.39 0.89 -6 9 0 250.04 8.98 -6 -9 0 238.76 8.51 -7 9 0 -0.54 0.84 -7 -9 0 -0.25 0.99 -8 9 0 15.54 3.14 -8 -9 0 16.34 3.20 -9 9 0 0.80 1.38 -9 -9 0 0.32 1.21 -10 9 0 75.76 6.00 -10 -9 0 72.50 5.78 -11 9 0 -0.40 1.33 -11 -9 0 -0.78 1.18 -12 9 0 26.02 4.84 -12 -9 0 21.69 4.39 -13 9 0 -0.81 1.34 -13 -9 0 -1.23 1.16 -14 9 0 15.29 3.93 -14 -9 0 17.95 4.14 -15 9 0 0.98 2.26 -15 -9 0 -0.21 1.55 0 -10 0 319.86 9.08 -1 -10 0 -0.13 0.77 1 -10 0 0.18 0.78 -2 -10 0 1.53 1.12 2 -10 0 1.34 1.09 -3 -10 0 -0.12 0.76 3 -10 0 -0.22 0.79 -4 -10 0 197.31 7.58 4 -10 0 217.71 8.12 -5 -10 0 -0.47 0.78 5 -10 0 -0.05 0.95 -6 10 0 10.30 2.48 -6 -10 0 9.75 2.40 -7 10 0 0.94 1.30 -7 -10 0 0.25 1.15 -8 10 0 91.91 6.24 -8 -10 0 85.10 5.86 -9 10 0 -0.26 1.34 -9 -10 0 -0.38 1.08 -10 10 0 25.72 4.49 -10 -10 0 24.13 4.26 -11 10 0 0.42 1.68 -11 -10 0 -0.07 1.40 -12 10 0 34.92 5.42 -12 -10 0 29.58 4.92 -13 10 0 1.10 1.63 -13 -10 0 -1.04 1.54 -14 10 0 13.29 3.84 -14 -10 0 12.29 3.62 0 -11 0 0.00 0.92 -1 -11 0 0.56 1.03 1 -11 0 0.32 0.96 -2 -11 0 164.90 6.99 2 -11 0 159.41 6.97 -3 -11 0 -0.16 0.95 3 -11 0 0.60 1.09 -4 -11 0 9.24 2.25 4 -11 0 11.75 2.60 -5 -11 0 1.03 1.16 5 -11 0 -0.26 1.00 -6 -11 0 111.03 6.32 6 -11 0 125.05 6.92 -7 11 0 0.36 1.13 -7 -11 0 -0.50 1.08 -8 11 0 14.47 3.30 -8 -11 0 14.51 3.21 -9 11 0 -0.85 1.21 -9 -11 0 0.15 1.43 -10 11 0 45.56 5.11 -10 -11 0 39.43 4.67 -11 11 0 -0.09 1.36 -11 -11 0 0.36 2.00 -12 11 0 10.67 3.29 -13 11 0 0.44 1.73 0 -12 0 136.92 6.68 -1 -12 0 -0.71 0.84 1 -12 0 -0.48 0.87 -2 -12 0 0.81 1.76 2 -12 0 1.30 1.18 3 -12 0 -0.05 0.91 4 -12 0 95.69 5.92 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4.81 -13 -1 -4 43.28 4.78 -13 1 4 40.69 5.80 -13 -1 4 41.12 5.06 -14 1 -4 31.30 5.31 -14 -1 -4 28.07 4.73 -14 1 4 19.56 4.23 -14 -1 4 27.74 5.04 -15 1 -4 0.07 1.49 -15 -1 -4 0.47 1.52 -15 1 4 -0.31 1.46 -15 -1 4 0.90 1.79 -16 1 -4 9.96 3.59 -16 -1 -4 9.02 3.32 -16 1 4 9.69 3.47 -16 -1 4 9.60 3.51 0 2 4 459.20 6.15 0 -2 4 482.07 9.54 -1 2 4 92.89 2.95 1 2 4 100.43 2.93 -1 -2 4 98.75 4.42 1 -2 4 105.69 4.54 -2 2 4 2.77 0.82 2 2 4 4.42 0.88 -2 -2 4 3.94 1.29 2 -2 4 3.09 1.10 -3 -2 -4 144.87 4.14 -3 2 4 109.48 3.85 -3 -2 4 147.25 5.67 3 -2 4 151.51 5.69 -4 2 -4 221.42 7.12 -4 -2 -4 215.14 5.53 -4 2 4 165.26 5.16 -4 -2 4 209.58 7.02 -5 2 -4 44.70 3.44 -5 -2 -4 40.61 2.71 -5 2 4 31.08 2.55 -5 -2 4 39.26 3.28 -6 2 -4 20.21 3.03 -6 -2 -4 21.90 2.26 -6 2 4 14.05 2.27 -6 -2 4 19.83 3.10 -7 2 -4 170.13 7.18 -7 -2 -4 157.45 6.09 -7 2 4 127.76 5.77 -7 -2 4 160.05 7.11 -8 2 -4 137.26 6.80 -8 -2 -4 139.22 6.15 -8 2 4 114.40 5.86 -8 -2 4 122.74 6.56 -9 2 -4 20.57 3.54 -9 -2 -4 19.87 3.12 -9 2 4 13.89 2.83 -9 -2 4 20.81 3.63 -10 2 -4 30.79 4.57 -10 -2 -4 33.79 3.69 -10 2 4 29.79 3.54 -10 -2 4 28.04 4.35 -11 2 -4 93.02 6.50 -11 -2 -4 85.28 5.81 -11 2 4 79.42 5.88 -11 -2 4 79.14 6.22 -12 2 -4 54.45 5.40 -12 -2 -4 56.03 5.11 -12 2 4 48.87 4.88 -12 -2 4 51.73 5.29 -13 2 -4 2.26 1.93 -13 -2 -4 1.85 1.66 -13 2 4 2.21 2.00 -13 -2 4 0.87 1.55 -14 2 -4 18.52 4.20 -14 -2 -4 18.81 4.20 -14 2 4 16.54 4.09 -14 -2 4 16.71 4.15 -15 2 -4 26.15 5.14 -15 -2 -4 25.15 4.83 -15 2 4 21.63 4.65 -15 -2 4 20.21 4.84 -16 2 -4 9.10 3.42 -16 -2 -4 10.59 3.55 -16 2 4 11.11 3.79 -16 -2 4 7.90 3.39 0 3 4 0.31 0.30 0 -3 4 0.48 0.65 -1 3 4 45.31 1.76 1 3 4 61.25 1.81 -1 -3 4 60.87 3.73 1 -3 4 64.52 3.81 -2 3 4 154.63 3.72 2 3 4 217.08 3.89 -2 -3 4 211.86 6.96 2 -3 4 216.41 6.99 -3 -3 -4 79.80 2.79 -3 3 4 55.13 2.59 -3 -3 4 76.01 4.33 3 -3 4 81.56 4.43 -4 3 -4 5.39 1.70 -4 -3 -4 2.90 0.87 -4 3 4 4.12 1.08 -4 -3 4 3.07 1.30 -5 3 -4 127.92 5.96 -5 -3 -4 123.09 4.38 -5 3 4 97.35 4.21 -5 -3 4 119.98 5.84 -6 3 -4 212.09 7.98 -6 -3 -4 192.60 6.02 -6 3 4 153.82 5.74 -6 -3 4 191.80 7.65 -7 3 -4 45.66 3.98 -7 -3 -4 42.15 3.17 -7 3 4 35.57 3.12 -7 -3 4 47.40 4.10 -8 3 -4 9.77 2.49 -8 -3 -4 11.76 2.33 -8 3 4 9.75 2.34 -8 -3 4 12.48 2.80 -9 3 -4 101.45 6.34 -9 -3 -4 88.10 5.17 -9 3 4 79.11 5.19 -9 -3 4 92.90 6.14 -10 3 -4 59.42 5.26 -10 -3 -4 58.11 4.56 -10 3 4 49.67 4.46 -10 -3 4 52.35 4.95 -11 3 -4 0.61 1.43 -11 -3 -4 3.74 1.79 -11 3 4 4.15 1.94 -11 -3 4 1.42 1.69 -12 3 -4 12.39 3.34 -12 -3 -4 14.22 3.21 -12 3 4 12.96 3.14 -12 -3 4 14.33 3.53 -13 3 -4 55.87 5.70 -13 -3 -4 51.99 5.15 -13 3 4 45.71 5.06 -13 -3 4 49.63 5.53 -14 3 -4 22.78 4.63 -14 -3 -4 27.46 4.74 -14 3 4 24.71 4.67 -14 -3 4 26.01 5.21 -15 3 -4 0.20 1.61 -15 -3 -4 -1.59 1.20 -15 3 4 0.65 1.65 -15 -3 4 -0.18 1.86 -16 3 -4 10.01 3.51 -16 -3 -4 7.88 3.25 -16 3 4 12.73 4.10 -16 -3 4 6.87 3.05 0 -4 4 348.47 9.22 -1 -4 4 110.44 5.27 1 -4 4 119.37 5.45 -2 4 4 0.48 0.37 -2 -4 4 1.04 0.94 2 -4 4 1.13 0.91 -3 -4 -4 162.64 3.64 -3 4 4 114.94 3.45 -3 -4 4 166.09 6.68 3 -4 4 170.84 6.74 -4 -4 -4 161.75 4.18 -4 4 4 120.54 4.06 -4 -4 4 158.40 6.73 4 -4 4 169.29 6.89 -5 4 -4 30.50 3.23 -5 -4 -4 33.52 2.27 -5 4 4 24.86 2.17 -5 -4 4 33.57 3.35 -6 4 -4 8.94 2.37 -6 -4 -4 8.01 1.62 -6 4 4 7.14 1.59 -6 -4 4 7.91 2.25 -7 4 -4 162.77 7.57 -7 -4 -4 147.10 5.62 -7 4 4 127.69 5.60 -7 -4 4 159.89 7.55 -8 4 -4 112.92 6.59 -8 -4 -4 99.63 5.02 -8 4 4 93.30 5.17 -8 -4 4 103.76 6.45 -9 4 -4 4.96 2.20 -9 -4 -4 3.29 1.42 -9 4 4 4.20 1.73 -9 -4 4 1.43 1.49 -10 4 -4 17.91 3.60 -10 -4 -4 17.21 3.05 -10 4 4 14.65 2.94 -10 -4 4 18.09 3.79 -11 4 -4 106.05 7.23 -11 -4 -4 101.33 6.20 -11 4 4 85.03 5.97 -11 -4 4 101.59 7.19 -12 4 -4 39.74 5.81 -12 -4 -4 41.32 4.82 -12 4 4 31.24 4.86 -12 -4 4 30.51 5.06 -13 4 -4 -0.32 1.53 -13 4 4 -0.53 1.40 -13 -4 4 0.55 1.54 -14 4 -4 13.58 3.93 -14 4 4 11.74 3.51 -14 -4 4 12.32 3.57 -15 4 -4 28.91 5.57 -15 4 4 20.27 4.56 -15 -4 4 21.84 4.91 -16 4 -4 9.10 3.70 -16 4 4 6.63 2.92 -16 -4 4 6.21 3.11 0 -5 4 0.38 0.82 -1 -5 4 152.39 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-7 7 1.16 1.83 7 -7 7 1.69 1.90 -8 -7 7 41.31 6.30 8 -7 7 49.95 5.77 -9 -7 7 0.49 2.08 9 -7 7 0.46 1.66 -10 -7 7 8.59 3.55 10 -7 7 12.86 3.83 -11 -7 7 0.07 2.14 11 -7 7 -1.36 1.85 0 -8 7 -0.48 1.30 -1 -8 7 1.14 1.79 1 -8 7 3.05 2.09 -2 -8 7 96.41 7.39 2 -8 7 86.83 6.95 -3 -8 7 0.45 1.49 3 -8 7 0.75 1.80 -4 -8 7 5.71 2.66 4 -8 7 5.09 2.60 -5 -8 7 0.65 1.62 5 -8 7 0.33 1.59 -6 -8 7 65.26 6.60 6 -8 7 63.78 6.32 -7 -8 7 0.31 1.70 7 -8 7 1.08 1.70 -8 -8 7 12.10 3.79 8 -8 7 14.26 3.89 -9 -8 7 0.74 2.19 9 -8 7 4.29 2.78 -10 -8 7 28.19 5.79 10 -8 7 28.01 5.63 0 -9 7 59.99 6.17 -1 -9 7 0.75 1.71 1 -9 7 0.60 1.71 -2 -9 7 0.52 1.61 2 -9 7 1.28 1.76 -3 -9 7 -0.54 1.30 3 -9 7 1.01 1.93 -4 -9 7 65.00 6.46 4 -9 7 54.43 5.87 -5 -9 7 0.32 1.57 5 -9 7 0.70 1.78 -6 -9 7 3.72 2.60 6 -9 7 6.20 2.91 -7 -9 7 0.75 1.94 7 -9 7 0.10 1.84 -8 -9 7 31.15 5.93 8 -9 7 28.24 5.63 -9 -9 7 0.50 2.03 9 -9 7 0.76 2.29 0 -10 7 0.91 1.78 -1 -10 7 -1.69 1.42 1 -10 7 -0.43 1.31 -2 -10 7 45.40 5.60 2 -10 7 51.24 5.83 -3 -10 7 -0.20 1.59 3 -10 7 1.96 2.14 -4 -10 7 2.69 2.16 4 -10 7 1.30 1.80 -5 -10 7 1.33 2.27 5 -10 7 0.25 1.73 -6 -10 7 37.60 6.49 6 -10 7 32.06 5.70 -7 -10 7 0.94 2.21 7 -10 7 0.52 1.86 -8 -10 7 2.45 2.49 8 -10 7 2.63 2.74 0 -11 7 44.61 6.74 -1 -11 7 -0.01 1.58 1 -11 7 0.01 1.75 -2 -11 7 0.08 1.84 2 -11 7 -0.44 1.76 -3 -11 7 0.35 1.68 3 -11 7 -0.35 1.46 -4 -11 7 34.70 6.28 4 -11 7 28.51 5.47 -5 -11 7 0.49 2.00 5 -11 7 -0.16 1.54 -6 -11 7 1.80 2.28 6 -11 7 1.02 2.37 -7 -11 7 0.50 2.26 7 -11 7 -0.64 1.63 0 -12 7 -1.40 1.46 -1 -12 7 -0.30 1.40 1 -12 7 0.75 2.04 -2 -12 7 25.24 5.38 2 -12 7 28.16 5.47 -3 -12 7 0.84 2.11 3 -12 7 1.50 2.26 -4 -12 7 4.56 3.06 4 -12 7 1.83 2.29 0 -2 8 -0.16 1.05 -1 -2 8 86.94 5.75 1 -2 8 90.93 6.79 -2 -2 8 -0.05 1.15 -3 -2 8 95.15 6.16 -4 -2 8 0.36 1.35 -5 -2 8 32.18 4.01 -6 -2 8 0.61 1.50 -7 -2 8 77.29 6.25 -8 -2 8 -0.41 1.18 -9 -2 8 4.49 2.40 -10 -2 8 -0.39 1.62 -11 -2 8 45.60 6.69 0 -3 8 -1.00 1.05 -1 -3 8 77.30 5.73 1 -3 8 78.22 5.72 -2 -3 8 2.39 1.72 2 -3 8 0.72 1.16 -3 -3 8 55.39 4.98 3 -3 8 54.39 4.93 -4 -3 8 0.83 1.61 4 -3 8 0.65 1.25 -5 -3 8 85.91 6.41 5 -3 8 86.54 6.22 -6 -3 8 -0.10 1.42 6 -3 8 -1.25 1.09 -7 -3 8 23.11 4.35 7 -3 8 18.88 3.85 -8 -3 8 -1.64 1.31 8 -3 8 -0.28 1.38 -9 -3 8 49.73 5.55 9 -3 8 50.95 5.54 -10 -3 8 -1.18 1.57 -11 -3 8 1.73 2.19 0 -4 8 2.29 1.72 -1 -4 8 73.24 5.83 1 -4 8 73.02 5.74 -2 -4 8 -0.07 1.14 2 -4 8 -0.12 1.28 -3 -4 8 86.79 6.46 3 -4 8 85.28 6.33 -4 -4 8 0.26 1.55 4 -4 8 0.44 1.50 -5 -4 8 28.16 4.72 5 -4 8 31.39 4.86 -6 -4 8 -0.52 1.37 6 -4 8 -0.60 1.15 -7 -4 8 61.07 5.87 7 -4 8 66.72 6.12 -8 -4 8 0.02 1.53 8 -4 8 -0.27 1.41 -9 -4 8 7.28 3.12 9 -4 8 6.47 2.71 -10 -4 8 0.24 2.06 10 -4 8 0.37 1.81 -11 -4 8 42.08 6.85 11 -4 8 44.08 6.73 0 -5 8 0.06 1.38 -1 -5 8 71.78 5.99 1 -5 8 68.51 5.95 -2 -5 8 0.18 1.47 2 -5 8 1.02 1.54 -3 -5 8 36.63 5.42 3 -5 8 35.90 4.36 -4 -5 8 0.21 1.64 4 -5 8 1.19 1.72 -5 -5 8 70.63 6.27 5 -5 8 82.30 6.65 -6 -5 8 -0.25 1.33 6 -5 8 0.46 1.66 -7 -5 8 13.06 3.58 7 -5 8 19.49 4.27 -8 -5 8 0.50 1.72 8 -5 8 0.15 1.77 -9 -5 8 47.24 6.89 9 -5 8 37.15 5.95 -10 -5 8 1.43 2.26 10 -5 8 1.30 2.06 0 -6 8 -0.91 1.49 -1 -6 8 58.99 5.72 1 -6 8 52.11 5.57 -2 -6 8 -0.69 1.42 2 -6 8 -0.02 1.59 -3 -6 8 65.94 6.16 3 -6 8 63.33 5.93 -4 -6 8 0.82 1.72 4 -6 8 0.98 1.59 -5 -6 8 11.34 3.40 5 -6 8 15.36 3.81 -6 -6 8 1.15 1.77 6 -6 8 -0.24 1.37 -7 -6 8 56.47 6.10 7 -6 8 60.35 6.17 -8 -6 8 1.61 1.90 8 -6 8 0.31 1.71 -9 -6 8 3.84 2.55 9 -6 8 8.54 3.40 -10 -6 8 0.02 2.08 10 -6 8 0.71 1.87 0 -7 8 0.21 1.62 -1 -7 8 44.24 5.34 1 -7 8 40.56 5.00 -2 -7 8 -0.74 1.45 2 -7 8 0.09 1.66 -3 -7 8 22.47 4.67 3 -7 8 23.71 4.66 -4 -7 8 0.80 2.01 4 -7 8 0.97 1.64 -5 -7 8 46.74 5.80 5 -7 8 53.24 5.84 -6 -7 8 0.18 1.66 6 -7 8 0.98 1.72 -7 -7 8 2.30 2.34 7 -7 8 10.90 3.52 -8 -7 8 1.12 2.22 8 -7 8 0.70 1.70 -9 -7 8 31.40 6.22 9 -7 8 30.55 5.75 0 -8 8 -0.11 1.41 -1 -8 8 20.67 4.58 1 -8 8 30.99 5.46 -2 -8 8 0.72 1.60 2 -8 8 -0.88 1.50 -3 -8 8 34.20 5.82 3 -8 8 35.08 5.78 -4 -8 8 -1.10 1.62 4 -8 8 -0.20 1.77 -5 -8 8 9.32 3.43 5 -8 8 13.61 3.89 -6 -8 8 -0.69 1.66 6 -8 8 0.43 1.72 -7 -8 8 31.99 5.84 7 -8 8 40.58 6.76 -8 -8 8 -1.39 2.04 8 -8 8 -0.32 1.72 0 -9 8 1.19 1.92 -1 -9 8 14.08 3.88 1 -9 8 22.93 4.93 -2 -9 8 0.01 1.72 2 -9 8 0.58 1.80 -3 -9 8 15.99 4.31 3 -9 8 15.08 4.18 -4 -9 8 1.14 1.84 4 -9 8 -0.59 1.71 -5 -9 8 33.77 6.20 5 -9 8 25.33 5.24 -6 -9 8 -0.13 1.95 6 -9 8 -0.37 1.81 -7 -9 8 6.23 3.18 7 -9 8 7.79 3.55 0 -10 8 0.28 1.78 -1 -10 8 16.50 4.31 1 -10 8 20.69 4.93 -2 -10 8 0.61 1.83 2 -10 8 -0.23 1.79 -3 -10 8 12.83 4.01 3 -10 8 16.45 4.30 -4 -10 8 0.61 1.99 4 -10 8 0.79 1.77 -5 -10 8 8.31 3.43 5 -10 8 5.13 3.15 0 -11 8 -0.68 1.78 -1 -11 8 19.36 4.77 1 -11 8 19.12 4.84 -2 -11 8 -1.43 1.41 2 -11 8 -0.58 1.97 0 -4 9 0.55 1.40 -1 -4 9 1.83 1.74 1 -4 9 2.56 2.15 -2 -4 9 87.07 6.68 2 -4 9 92.08 10.68 -3 -4 9 0.81 1.71 -4 -4 9 4.14 2.32 -5 -4 9 3.73 2.25 -6 -4 9 53.83 5.75 -7 -4 9 0.34 1.83 -8 -4 9 6.60 3.01 0 -5 9 64.86 6.10 -1 -5 9 1.35 1.78 1 -5 9 -0.11 1.46 -2 -5 9 -0.24 1.52 2 -5 9 0.29 1.58 -3 -5 9 2.21 2.16 3 -5 9 3.80 2.32 -4 -5 9 51.97 5.78 4 -5 9 60.76 6.08 -5 -5 9 -1.71 1.55 5 -5 9 1.97 1.90 -6 -5 9 8.51 3.32 6 -5 9 10.04 3.44 -7 -5 9 0.86 1.98 7 -5 9 -0.52 1.81 -8 -5 9 30.73 5.70 8 -5 9 36.18 6.05 0 -6 9 0.63 1.84 -1 -6 9 -0.31 1.40 1 -6 9 1.98 1.89 -2 -6 9 55.66 5.89 2 -6 9 60.63 6.24 -3 -6 9 -0.05 1.79 3 -6 9 2.02 2.08 -4 -6 9 3.33 2.34 4 -6 9 0.93 1.72 -5 -6 9 4.38 2.46 5 -6 9 -0.28 1.86 -6 -6 9 33.60 5.98 6 -6 9 42.67 6.45 -7 -6 9 -0.11 1.92 7 -6 9 1.56 2.15 0 -7 9 36.86 5.80 -1 -7 9 1.85 2.07 1 -7 9 1.11 1.88 -2 -7 9 -0.32 1.45 2 -7 9 -0.27 1.59 -3 -7 9 -0.05 1.94 3 -7 9 -0.08 1.87 -4 -7 9 35.46 6.10 4 -7 9 31.69 5.63 -5 -7 9 3.13 2.55 5 -7 9 0.04 1.89 -6 -7 9 1.59 2.61 6 -7 9 2.84 2.38 0 -8 9 0.50 2.00 -1 -8 9 0.01 1.82 1 -8 9 1.38 2.23 -2 -8 9 40.60 6.44 2 -8 9 37.82 6.34 -3 -8 9 0.67 2.20 3 -8 9 -0.14 1.98 -4 -8 9 -0.29 2.22 4 -8 9 2.35 2.38 0 -9 9 28.72 5.68 -1 -9 9 -0.74 2.11 1 -9 9 -0.08 2.14 -1 -6 10 11.39 5.26 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 31016 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, 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 W1 W 0.88316(2) 0.7500 1.03123(5) 0.03760(17) Uani 1 2 d S T P . . O1 O 0.9175(5) 0.5926(5) 1.3026(10) 0.092(2) Uani 1 1 d . . . . . C2 C 1.0221(8) 0.7500 0.9876(13) 0.062(4) Uani 1 2 d S T P . . N1 N 0.7178(6) 0.7500 1.0296(11) 0.049(2) Uani 1 2 d S T P . . N2 N 0.8422(5) 0.6415(6) 0.8196(10) 0.069(2) Uani 1 1 d . . . . . O2 O 1.0992(8) 0.7500 0.9672(13) 0.134(7) Uani 1 2 d S T P . . C1 C 0.9020(5) 0.6441(7) 1.2005(10) 0.054(2) Uani 1 1 d . . . . . C7 C 0.6769(8) 0.7500 1.1975(15) 0.072(4) Uani 1 2 d S T P . . C3 C 0.6862(8) 0.6540(10) 0.9426(13) 0.104(4) Uani 1 1 d . . . . . H3A H 0.6691 0.6039 1.0248 0.125 Uiso 1 1 calc R U . . . H3B H 0.6275 0.6704 0.8840 0.125 Uiso 1 1 calc R U . . . C6 C 0.9093(7) 0.5536(8) 0.8123(15) 0.097(4) Uani 1 1 d . . . . . H6A H 0.9003 0.5112 0.9064 0.145 Uiso 1 1 calc R U . . . H6B H 0.9745 0.5783 0.8097 0.145 Uiso 1 1 calc R U . . . H6C H 0.8966 0.5142 0.7162 0.145 Uiso 1 1 calc R U . . . C4 C 0.7446(8) 0.6091(10) 0.841(3) 0.188(10) Uani 1 1 d . . . . . H4A H 0.7142 0.6125 0.7347 0.225 Uiso 1 1 calc R U . . . H4B H 0.7467 0.5372 0.8705 0.225 Uiso 1 1 calc R U . . . C5 C 0.8499(11) 0.6982(11) 0.6661(14) 0.155(7) Uani 1 1 d . . . . . H5A H 0.9089 0.6761 0.6134 0.186 Uiso 1 1 calc R U . . . H5B H 0.7969 0.6761 0.5976 0.186 Uiso 1 1 calc R U . . . 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 W1 0.0362(2) 0.0459(3) 0.0308(3) 0.000 0.00230(15) 0.000 O1 0.116(5) 0.085(5) 0.076(6) 0.020(4) 0.012(5) 0.026(4) C2 0.030(5) 0.125(12) 0.031(7) 0.000 -0.015(4) 0.000 N1 0.043(4) 0.063(6) 0.043(6) 0.000 0.006(4) 0.000 N2 0.057(4) 0.078(5) 0.071(6) -0.033(4) -0.027(4) 0.019(4) O2 0.066(7) 0.29(2) 0.047(7) 0.000 0.005(5) 0.000 C1 0.051(4) 0.073(6) 0.037(5) 0.000(4) -0.005(3) 0.023(4) C7 0.048(6) 0.126(11) 0.041(8) 0.000 0.017(5) 0.000 C3 0.089(7) 0.135(11) 0.088(9) -0.036(8) 0.024(6) -0.070(8) C6 0.102(7) 0.086(7) 0.101(10) -0.059(7) -0.018(7) 0.037(6) C4 0.069(7) 0.144(12) 0.35(3) -0.178(16) -0.010(11) 0.000(7) C5 0.226(13) 0.207(17) 0.033(7) -0.019(7) -0.001(8) 0.134(12) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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 C2 W1 C1 90.0(3) . . C2 W1 C1 90.0(3) . 7_575 C1 W1 C1 88.5(5) . 7_575 C2 W1 N1 169.1(4) . . C1 W1 N1 97.8(3) . . C1 W1 N1 97.8(3) 7_575 . C2 W1 N2 95.9(3) . . C1 W1 N2 97.8(3) . . C1 W1 N2 171.4(3) 7_575 . N1 W1 N2 75.6(2) . . C2 W1 N2 95.9(3) . 7_575 C1 W1 N2 171.4(3) . 7_575 C1 W1 N2 97.8(3) 7_575 7_575 N1 W1 N2 75.6(2) . 7_575 N2 W1 N2 75.3(4) . 7_575 O2 C2 W1 178.3(11) . . C7 N1 C3 109.3(6) . 7_575 C7 N1 C3 109.3(6) . . C3 N1 C3 112.3(12) 7_575 . C7 N1 W1 112.0(7) . . C3 N1 W1 107.1(6) 7_575 . C3 N1 W1 107.1(6) . . C4 N2 C5 108.8(11) . . C4 N2 C6 111.8(9) . . C5 N2 C6 108.1(9) . . C4 N2 W1 108.8(8) . . C5 N2 W1 108.9(7) . . C6 N2 W1 110.5(5) . . O1 C1 W1 172.9(8) . . C4 C3 N1 119.9(9) . . C3 C4 N2 122.2(10) . . C5 C5 N2 120.2(6) 7_575 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 W1 C2 1.959(11) . W1 C1 1.980(9) . W1 C1 1.980(9) 7_575 W1 N1 2.292(9) . W1 N2 2.316(7) . W1 N2 2.316(7) 7_575 O1 C1 1.098(10) . C2 O2 1.082(14) . N1 C7 1.494(14) . N1 C3 1.507(12) 7_575 N1 C3 1.507(12) . N2 C4 1.428(14) . N2 C5 1.468(15) . N2 C6 1.477(11) . C3 C4 1.306(16) . C5 C5 1.35(3) 7_575