#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:04:08 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216135 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108436.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108436 loop_ _publ_author_name 'Larsen, Finn Krebs' 'Hasen Mamakhel, Aref' 'Overgaard, Jacob' 'J\/orgensen, Jens-Erik' 'Kato, Kenichi' 'Brummerstedt Iversen, Bo' _publ_section_title ; Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN ; _journal_coeditor_code PX5012SUP1 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520619005791 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C6 H9.67 N11' _chemical_formula_sum 'C6 H9.67 N11' _chemical_formula_weight 235.91 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-02-13 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 97.025(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.534(3) _cell_length_b 28.13(2) _cell_length_c 10.698(5) _cell_measurement_reflns_used 796 _cell_measurement_temperature 100(1) _cell_measurement_theta_max 16.1 _cell_measurement_theta_min 3.03 _cell_volume 1055.5(13) _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(1) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker Apex2 CCD diffractometer' _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56086 _diffrn_reflns_av_R_equivalents 0.1299 _diffrn_reflns_av_unetI/netI 0.0723 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 8793 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 16.270 _diffrn_reflns_theta_max 16.270 _diffrn_reflns_theta_min 1.142 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.501 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.484 _exptl_crystal_description block _exptl_crystal_F_000 491 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.026 _exptl_crystal_size_min 0.025 _refine_diff_density_max 0.577 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.147 _refine_ls_extinction_coef 0.077(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 1107 _refine_ls_number_restraints 129 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0641 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1799 _refine_ls_wR_factor_ref 0.2139 _reflns_Friedel_coverage 0.000 _reflns_number_gt 759 _reflns_number_total 1107 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2016_11_28_a.res in P2(1)/c 2016_11_28.res created by SHELXL-2016/6 at 20:10:04 on 13-Feb-2019 REM Old TITL 2016_11_28 in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.264, Rweak 0.007, Alpha 0.041, Orientation as input REM Formula found by SHELXT: C16 N3 CELL 0.56086 3.5339 28.1316 10.6977 90 97.025 90 ZERR 4 0.0025 0.0245 0.005 0 0.013 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N UNIT 24 38.67 44 RIGU L.S. 10 PLAN 1 BOND $H LIST 6 fmap 2 acta ABIN REM REM REM WGHT 0.117800 0.520300 EXTI 0.077038 FVAR 0.16889 N1 3 0.967038 0.445348 1.094725 11.00000 0.03911 0.01686 = 0.02426 0.00278 -0.00535 -0.00386 AFIX 93 H1A 2 1.031364 0.474847 1.098073 11.00000 -1.20000 H1B 2 1.021949 0.427416 1.159513 11.00000 -1.20000 AFIX 0 N2 3 0.690378 0.380910 0.988248 11.00000 0.02445 0.01357 = 0.01951 -0.00209 0.00059 -0.00110 N3 3 0.418408 0.318354 0.876240 11.00000 0.03340 0.01406 = 0.01360 -0.00032 0.00136 -0.00115 AFIX 43 H3 2 0.493944 0.302543 0.943485 11.00000 -1.20000 AFIX 0 N4 3 0.232259 0.245566 0.793280 11.00000 0.02111 0.01693 = 0.01736 -0.00133 -0.00263 0.00054 N5 3 0.035222 0.175058 0.703759 11.00000 0.04154 0.01236 = 0.02133 0.00042 -0.01092 -0.00221 AFIX 93 H5A 2 -0.083839 0.158583 0.643613 11.00000 -1.20000 H5B 2 0.148711 0.161046 0.769340 11.00000 -1.20000 AFIX 0 N6 3 -0.139592 0.241087 0.590397 11.00000 0.02110 0.01788 = 0.01336 -0.00177 0.00148 0.00002 N7 3 -0.300332 0.310689 0.487010 11.00000 0.03578 0.01477 = 0.01853 -0.00099 -0.00460 0.00127 AFIX 93 H7A 2 -0.414274 0.294757 0.424857 11.00000 -1.20000 H7B 2 -0.296438 0.341232 0.484017 11.00000 -1.20000 AFIX 0 N8 3 0.051111 0.315695 0.680020 11.00000 0.02669 0.01644 = 0.01915 0.00070 0.00184 0.00037 AFIX 43 H8 2 0.052202 0.346208 0.675152 10.66666 -1.20000 AFIX 0 N9 3 0.403907 0.392386 0.778632 11.00000 0.03213 0.01947 = 0.02107 0.00395 -0.00306 0.00582 N10 3 0.430036 0.465078 0.687642 11.00000 0.06591 0.01979 = 0.03740 0.01189 -0.00787 -0.00317 AFIX 93 H10A 2 0.496255 0.494509 0.689170 11.00000 -1.20000 H10B 2 0.307823 0.453124 0.620502 11.00000 -1.20000 AFIX 0 N11 3 0.705680 0.457594 0.891366 11.00000 0.02983 0.01375 = 0.02466 0.00412 0.00360 0.00267 C1 1 0.781318 0.427333 0.988597 11.00000 0.01711 0.01682 = 0.02361 -0.00222 0.00415 0.00546 C2 1 0.504225 0.366097 0.880233 11.00000 0.02394 0.01754 = 0.01968 0.00125 0.00537 0.00152 C3 1 0.227312 0.292533 0.778652 11.00000 0.01651 0.02090 = 0.01423 -0.00152 0.00722 -0.00215 C4 1 0.043687 0.221368 0.695501 11.00000 0.02749 0.01479 = 0.01260 -0.00016 0.00265 -0.00109 C5 1 -0.130390 0.288125 0.587613 11.00000 0.01888 0.02299 = 0.01240 0.00145 0.00271 -0.00075 C6 1 0.516175 0.438190 0.788577 11.00000 0.03630 0.01919 = 0.02501 0.00567 0.00251 0.00850 HKLF 4 REM 2016_11_28_a.res in P2(1)/c REM R1 = 0.0641 for 759 Fo > 4sig(Fo) and 0.0935 for all 1107 data REM 155 parameters refined using 129 restraints END WGHT 0.1174 0.3876 REM Highest difference peak 0.577, deepest hole -0.435, 1-sigma level 0.147 Q1 1 1.2216 0.4218 1.3942 11.00000 0.05 0.58 REM The information below was added by Olex2. REM REM R1 = 0.0641 for 759 Fo > 4sig(Fo) and 0.0935 for all 8978 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.58, deepest hole -0.43 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0935 REM R1_gt = 0.0641 REM wR_ref = 0.2139 REM GOOF = 1.137 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 8978 REM Reflections_gt = 759 REM Parameters = n/a REM Hole = -0.43 REM Peak = 0.58 REM Flack = n/a ; _cod_data_source_file px5012sup1.cif _cod_data_source_block 3 _cod_database_code 2108436 _shelx_shelxl_version_number 2016/6 _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 ; 1. Fixed Uiso At 1.2 times of: All N(H) groups, All N(H,H) groups 2. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3. Others Fixed Sof: H8(0.66666) 4.a Aromatic/amide H refined with riding coordinates: N3(H3), N8(H8) 4.b X=CH2 refined with riding coordinates: N1(H1A,H1B), N5(H5A,H5B), N7(H7A,H7B), N10(H10A,H10B) ; _shelx_fab_file ; -3 0 2 -2.6542 0.0011 -3 0 4 0.4398 0.0021 -3 0 6 1.9000 -0.0035 -3 1 1 -0.7996 0.0009 -3 1 2 -0.2797 -0.0008 -3 1 3 -2.2562 0.0025 -3 1 4 -1.7886 -0.0013 -3 1 5 2.2464 -0.0005 -3 1 6 0.2036 -0.0012 -3 2 1 -0.0471 -0.0004 -3 2 2 -1.6987 0.0010 -3 2 3 -2.4099 -0.0014 -3 2 4 -0.0104 0.0016 -3 2 5 -1.4211 0.0008 -3 2 6 1.2725 -0.0015 -3 3 1 -0.5080 0.0001 -3 3 2 -0.4203 -0.0009 -3 3 3 -0.7815 0.0013 -3 3 4 -3.5725 0.0005 -3 3 5 0.3766 0.0002 -3 3 6 0.2806 0.0002 -3 4 1 0.0615 0.0005 -3 4 2 0.0295 0.0006 -3 4 3 -2.1893 -0.0005 -3 4 4 -0.4276 -0.0001 -3 4 5 -1.7893 0.0014 -3 4 6 -0.0213 0.0011 -3 5 1 -0.2603 -0.0003 -3 5 2 -0.0615 -0.0002 -3 5 3 0.8646 -0.0001 -3 5 4 -2.1365 0.0006 -3 5 5 -1.0386 0.0004 -3 5 6 0.0624 0.0004 -3 6 1 0.4065 0.0002 -3 6 2 0.7576 0.0003 -3 6 3 -0.3886 0.0005 -3 6 4 0.0564 -0.0004 -3 6 5 -0.7230 -0.0001 -3 6 6 -0.8446 0.0007 -3 7 1 -0.0058 -0.0004 -3 7 2 0.0661 0.0003 -3 7 3 1.1950 0.0002 -3 7 4 0.2711 0.0003 -3 7 5 -0.8259 -0.0001 -3 7 6 0.1801 0.0001 -3 8 1 0.7590 -0.0001 -3 8 2 0.4565 0.0001 -3 8 3 0.3423 0.0007 -3 8 4 0.4223 0.0006 -3 8 5 0.6747 0.0003 -3 9 1 0.5450 -0.0001 -3 9 2 -0.1481 -0.0001 -3 9 3 0.2595 0.0007 -3 9 4 0.8986 0.0011 -3 9 5 -0.1968 -0.0003 -3 10 1 0.6960 -0.0002 -3 10 2 0.3901 0.0003 -3 10 3 -0.2458 0.0002 -3 10 4 -0.1956 0.0004 -3 10 5 0.8007 0.0018 -3 11 1 1.0857 0.0007 -3 11 2 -0.1073 -0.0006 -3 11 3 -0.3441 -0.0000 -3 11 4 -0.1055 0.0014 -3 12 1 0.1805 -0.0005 -3 12 2 0.8869 0.0005 -3 12 3 -0.4507 -0.0000 -3 12 4 -0.7335 -0.0007 -3 13 1 0.9685 0.0011 -3 13 2 0.2188 -0.0003 -3 13 3 0.1934 -0.0007 -3 14 1 -0.2727 -0.0009 -3 14 2 1.0202 0.0003 -2 0 2 1.3153 0.0048 -2 0 4 4.4487 0.0051 -2 0 6 1.8967 0.0011 -2 0 8 -0.3413 0.0011 -2 1 1 -0.8687 0.0026 -2 1 2 -1.9971 -0.0013 -2 1 3 3.2610 0.0051 -2 1 4 -0.3645 -0.0023 -2 1 5 3.1600 0.0006 -2 1 6 1.2327 0.0010 -2 1 7 0.2138 0.0002 -2 1 8 0.0542 -0.0001 -2 1 9 0.2658 0.0001 -2 2 1 -3.1930 -0.0002 -2 2 2 0.6729 0.0042 -2 2 3 -2.5363 -0.0019 -2 2 4 2.4751 0.0004 -2 2 5 1.1877 0.0006 -2 2 6 1.0121 -0.0017 -2 2 7 1.6377 0.0008 -2 2 8 0.1968 0.0003 -2 2 9 -0.4647 0.0000 -2 3 1 -0.5069 0.0003 -2 3 2 -4.3371 -0.0011 -2 3 3 0.4996 0.0006 -2 3 4 -0.5934 0.0007 -2 3 5 0.0518 -0.0029 -2 3 6 2.4989 0.0010 -2 3 7 0.6014 -0.0008 -2 3 8 0.4162 0.0004 -2 3 9 0.2034 -0.0007 -2 4 1 -3.7216 -0.0020 -2 4 2 -0.5212 0.0002 -2 4 3 -2.7725 0.0010 -2 4 4 -1.7591 -0.0027 -2 4 5 1.5069 0.0014 -2 4 6 -0.7968 -0.0025 -2 4 7 1.6705 0.0001 -2 4 8 1.0884 -0.0003 -2 4 9 0.1292 0.0004 -2 5 1 0.4516 -0.0017 -2 5 2 -2.9942 0.0002 -2 5 3 -2.6365 -0.0017 -2 5 4 0.0604 0.0016 -2 5 5 -3.1580 -0.0027 -2 5 6 1.1921 0.0001 -2 5 7 0.6166 -0.0010 -2 5 8 0.7823 0.0004 -2 5 9 0.2757 -0.0002 -2 6 1 -1.1747 -0.0012 -2 6 2 -1.1427 -0.0014 -2 6 3 -0.3607 0.0014 -2 6 4 -4.3862 -0.0016 -2 6 5 0.5004 0.0007 -2 6 6 -1.7373 -0.0011 -2 6 7 -0.1737 -0.0003 -2 6 8 1.0268 -0.0003 -2 6 9 1.0689 0.0003 -2 7 1 1.2207 -0.0010 -2 7 2 0.8810 0.0003 -2 7 3 -3.3748 -0.0002 -2 7 4 0.8540 0.0009 -2 7 5 -3.1726 -0.0005 -2 7 6 -1.5597 -0.0001 -2 7 7 -0.0478 -0.0004 -2 7 8 0.3448 0.0003 -2 7 9 0.2511 0.0004 -2 8 1 2.2698 -0.0006 -2 8 2 -0.8852 0.0001 -2 8 3 2.3454 0.0005 -2 8 4 -2.7448 0.0003 -2 8 5 -1.0333 0.0003 -2 8 6 -0.8074 0.0000 -2 8 7 -2.1056 0.0002 -2 8 8 -0.2392 -0.0002 -2 9 1 0.8490 0.0000 -2 9 2 3.6206 -0.0004 -2 9 3 -1.0929 0.0010 -2 9 4 0.8553 0.0008 -2 9 5 0.1436 0.0001 -2 9 6 -2.8323 0.0004 -2 9 7 -0.7204 -0.0004 -2 9 8 -0.5045 0.0003 -2 10 1 3.5733 -0.0009 -2 10 2 0.0117 0.0004 -2 10 3 2.5489 0.0006 -2 10 4 1.5146 0.0003 -2 10 5 -1.4012 0.0005 -2 10 6 1.0528 -0.0006 -2 10 7 -1.8368 0.0005 -2 10 8 -1.4651 -0.0003 -2 11 1 -0.1219 -0.0005 -2 11 2 2.6908 -0.0004 -2 11 3 1.8535 -0.0001 -2 11 4 0.1406 0.0011 -2 11 5 3.3313 -0.0007 -2 11 6 -1.0808 0.0003 -2 11 7 -0.6869 -0.0009 -2 11 8 -0.4853 -0.0002 -2 12 1 1.5158 -0.0005 -2 12 2 0.8940 -0.0010 -2 12 3 0.3198 0.0008 -2 12 4 3.8324 -0.0004 -2 12 5 -0.1291 0.0006 -2 12 6 1.9038 -0.0014 -2 12 7 0.5076 -0.0005 -2 12 8 -1.4037 -0.0004 -2 13 1 -0.6028 -0.0009 -2 13 2 -0.5136 -0.0000 -2 13 3 2.4059 -0.0008 -2 13 4 -0.5043 0.0010 -2 13 5 3.1487 -0.0007 -2 13 6 1.7635 -0.0004 -2 13 7 -0.1322 -0.0006 -2 14 1 -1.7932 0.0002 -2 14 2 0.7248 -0.0008 -2 14 3 -1.7049 0.0003 -2 14 4 2.0255 -0.0001 -2 14 5 1.1396 0.0006 -2 14 6 0.9767 -0.0002 -2 14 7 2.2764 -0.0015 -2 15 1 -0.5339 0.0002 -2 15 2 -2.4831 -0.0001 -2 15 3 0.2872 -0.0001 -2 15 4 -0.7417 0.0008 -2 15 5 0.2286 0.0007 -2 15 6 2.6063 -0.0006 -2 15 7 0.2337 0.0003 -2 16 1 -2.8561 -0.0000 -2 16 2 -0.4852 0.0005 -2 16 3 -1.7994 0.0002 -2 16 4 -1.2815 0.0006 -2 16 5 0.8784 0.0006 -2 16 6 -0.5722 0.0015 -2 16 7 1.7489 -0.0007 -2 17 1 -0.2169 0.0008 -2 17 2 -1.6880 -0.0001 -2 17 3 -1.6995 0.0001 -2 17 4 -0.7170 0.0007 -2 17 5 -2.1013 0.0016 -2 17 6 1.0845 0.0002 -2 18 1 -0.8233 -0.0005 -2 18 2 -1.0724 0.0000 -2 18 3 -0.6555 0.0006 -2 18 4 -2.4294 0.0004 -2 18 5 -0.2092 0.0005 -2 18 6 -1.1879 0.0013 -2 19 1 0.4272 0.0001 -2 19 2 0.2978 0.0003 -2 19 3 -1.3909 -0.0007 -2 19 4 -0.4131 0.0004 -2 19 5 -1.9753 0.0008 -2 20 1 1.5741 -0.0001 -2 20 2 -0.0934 -0.0013 -2 20 3 0.3471 0.0004 -2 20 4 -1.1601 -0.0001 -2 20 5 -0.5825 0.0005 -2 21 1 1.0266 -0.0007 -2 21 2 1.3158 0.0004 -2 21 3 0.1667 -0.0009 -2 21 4 0.0826 -0.0000 -2 22 1 1.7726 0.0003 -2 22 2 1.0645 -0.0011 -2 22 3 0.6663 -0.0004 -2 23 1 0.8368 -0.0007 -1 0 2 -6.8535 0.0011 -1 0 4 -0.2609 0.0005 -1 0 6 3.9640 0.0012 -1 0 8 1.4668 -0.0006 -1 0 10 -3.9335 -0.0014 -1 1 1 -5.7142 -0.0018 -1 1 2 -0.8980 0.0074 -1 1 3 -3.3706 0.0025 -1 1 4 -2.0785 0.0018 -1 1 5 1.9998 0.0010 -1 1 6 -0.4594 0.0006 -1 1 7 3.7095 0.0005 -1 1 8 2.7626 0.0012 -1 1 9 -2.1602 -0.0014 -1 1 10 0.7354 0.0016 -1 2 1 3.4356 0.0023 -1 2 2 -3.7163 -0.0012 -1 2 3 -3.9463 0.0043 -1 2 4 -0.3764 0.0035 -1 2 5 -2.6108 -0.0003 -1 2 6 2.4173 0.0002 -1 2 7 2.0869 0.0013 -1 2 8 0.8067 -0.0008 -1 2 9 4.2473 0.0012 -1 2 10 -1.9236 -0.0003 -1 3 1 0.1843 -0.0037 -1 3 2 -1.6795 0.0013 -1 3 3 -0.9652 0.0032 -1 3 4 -4.8573 0.0009 -1 3 5 0.4828 0.0006 -1 3 6 -1.0555 -0.0000 -1 3 7 0.2614 -0.0001 -1 3 8 5.3132 0.0012 -1 3 9 0.1339 -0.0007 -1 3 10 1.8868 0.0007 -1 4 1 3.4754 0.0005 -1 4 2 2.4334 -0.0016 -1 4 3 -4.3911 -0.0012 -1 4 4 -0.3843 0.0028 -1 4 5 -3.6125 0.0001 -1 4 6 -1.2226 -0.0009 -1 4 7 2.1456 0.0004 -1 4 8 -0.8633 -0.0002 -1 4 9 4.2823 0.0005 -1 4 10 1.3678 0.0002 -1 5 1 5.3633 -0.0017 -1 5 2 -0.7373 -0.0034 -1 5 3 2.1131 0.0010 -1 5 4 -4.0312 0.0002 -1 5 5 -1.7124 0.0002 -1 5 6 -0.7458 -0.0008 -1 5 7 -3.4676 -0.0006 -1 5 8 2.6163 0.0005 -1 5 9 1.2480 -0.0002 -1 5 10 1.8247 0.0003 -1 6 1 0.5737 -0.0005 -1 6 2 5.7251 -0.0002 -1 6 3 -1.1971 -0.0028 -1 6 4 -0.0026 0.0006 -1 6 5 -1.6822 0.0004 -1 6 6 -4.0593 -0.0005 -1 6 7 0.4719 -0.0006 -1 6 8 -2.1252 -0.0002 -1 6 9 0.6000 0.0004 -1 6 10 2.0164 0.0000 -1 7 1 4.9757 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-0.0005 0 3 7 -0.5074 0.0005 0 3 8 -12.9556 0.0013 0 3 9 1.1605 0.0036 0 3 10 0.3073 -0.0009 0 4 0 -23.0244 0.0009 0 4 1 32.3480 -0.0009 0 4 2 -5.6172 0.0022 0 4 3 33.6681 0.0012 0 4 4 8.9567 0.0011 0 4 5 -0.4028 -0.0004 0 4 6 4.2035 0.0004 0 4 7 -14.2006 -0.0006 0 4 8 -1.7430 0.0030 0 4 9 -6.0801 0.0026 0 4 10 -2.5512 0.0024 0 5 1 -35.7817 0.0006 0 5 2 29.0403 0.0006 0 5 3 8.3330 0.0013 0 5 4 10.6861 -0.0000 0 5 5 15.4764 0.0009 0 5 6 -7.0406 -0.0001 0 5 7 2.5828 0.0010 0 5 8 -9.0743 -0.0002 0 5 9 -6.8950 0.0039 0 5 10 -0.2671 0.0027 0 6 0 -56.2251 0.0003 0 6 1 6.4589 -0.0003 0 6 2 -15.0152 0.0000 0 6 3 6.8569 0.0007 0 6 4 20.8075 0.0012 0 6 5 0.9729 -0.0000 0 6 6 13.2073 0.0009 0 6 7 -4.0475 -0.0008 0 6 8 -4.8749 0.0013 0 6 9 -1.7972 0.0016 0 6 10 -6.6291 0.0038 0 7 1 -39.7066 -0.0008 0 7 2 -11.6284 0.0000 0 7 3 8.7974 0.0007 0 7 4 -3.5386 0.0001 0 7 5 20.2362 0.0002 0 7 6 3.6264 0.0001 0 7 7 4.0747 0.0012 0 7 8 2.6916 -0.0005 0 7 9 -8.3806 0.0014 0 7 10 -0.3465 0.0019 0 8 0 -34.9973 -0.0011 0 8 1 -18.9947 -0.0002 0 8 2 -9.7151 -0.0007 0 8 3 -21.7150 -0.0003 0 8 4 14.0109 0.0002 0 8 5 1.5395 0.0003 0 8 6 11.2471 0.0006 0 8 7 10.6576 0.0000 0 8 8 -3.5654 0.0004 0 8 9 3.5150 -0.0001 0 8 10 -4.6163 0.0012 0 9 1 -9.9611 -0.0011 0 9 2 -33.7804 -0.0008 0 9 3 1.6424 -0.0001 0 9 4 -13.7775 0.0006 0 9 5 6.5249 -0.0004 0 9 6 11.8714 -0.0001 0 9 7 2.1452 0.0008 0 9 8 11.4119 -0.0000 0 9 9 -2.8637 0.0001 0 9 10 0.0434 0.0008 0 10 0 9.0056 -0.0008 0 10 1 -22.1195 -0.0009 0 10 2 1.9958 -0.0002 0 10 3 -27.2375 -0.0001 0 10 4 -5.0702 -0.0005 0 10 5 0.6926 0.0002 0 10 6 -1.5804 0.0003 0 10 7 15.7192 -0.0000 0 10 8 0.7623 0.0005 0 10 9 4.7471 -0.0001 0 11 1 19.4593 0.0001 0 11 2 -22.6543 -0.0007 0 11 3 -6.4082 -0.0004 0 11 4 -11.1544 0.0006 0 11 5 -13.9269 0.0003 0 11 6 9.1006 -0.0006 0 11 7 -1.6128 0.0004 0 11 8 9.1491 -0.0002 0 11 9 3.3086 -0.0005 0 12 0 32.5157 0.0011 0 12 1 -5.9105 -0.0008 0 12 2 8.7491 0.0003 0 12 3 -8.7481 0.0006 0 12 4 -19.0312 0.0003 0 12 5 -0.8680 -0.0004 0 12 6 -13.1178 0.0005 0 12 7 6.1622 -0.0006 0 12 8 3.5892 0.0002 0 12 9 1.7326 0.0006 0 13 1 24.4610 0.0011 0 13 2 5.0825 0.0002 0 13 3 -8.2847 0.0003 0 13 4 1.0414 0.0001 0 13 5 -21.4692 0.0011 0 13 6 -2.1286 -0.0006 0 13 7 -3.7412 0.0004 0 13 8 -0.0424 -0.0001 0 13 9 4.3801 -0.0014 0 14 0 22.1797 0.0015 0 14 1 11.2157 0.0002 0 14 2 6.6833 0.0003 0 14 3 14.6415 0.0004 0 14 4 -15.3850 0.0013 0 14 5 -1.7558 -0.0003 0 14 6 -12.1382 0.0005 0 14 7 -7.1015 -0.0003 0 14 8 2.2742 -0.0004 0 14 9 -1.1138 0.0012 0 15 1 7.7171 0.0005 0 15 2 23.2710 0.0004 0 15 3 -2.6499 0.0006 0 15 4 11.2541 -0.0001 0 15 5 -9.3616 0.0007 0 15 6 -9.9604 -0.0001 0 15 7 -2.8404 0.0001 0 15 8 -5.7354 0.0010 0 16 0 -4.5020 0.0001 0 16 1 15.0370 0.0005 0 16 2 -0.4496 -0.0003 0 16 3 22.7214 -0.0004 0 16 4 1.4934 0.0004 0 16 5 -0.7505 0.0004 0 16 6 -1.2348 -0.0000 0 16 7 -10.4971 0.0003 0 16 8 -0.9146 -0.0009 0 17 1 -12.2955 -0.0004 0 17 2 18.7865 -0.0001 0 17 3 4.7128 -0.0004 0 17 4 11.0635 -0.0000 0 17 5 8.8840 -0.0004 0 17 6 -6.9813 0.0001 0 17 7 -0.4410 -0.0006 0 17 8 -4.0058 0.0015 0 18 0 -22.4073 -0.0005 0 18 1 5.3399 0.0003 0 18 2 -6.4317 -0.0004 0 18 3 10.7655 -0.0006 0 18 4 14.6091 -0.0011 0 18 5 1.6158 0.0001 0 18 6 7.5654 -0.0001 0 18 7 -3.6362 0.0003 0 18 8 -2.0646 -0.0010 0 19 1 -19.0036 -0.0001 0 19 2 -0.7911 0.0001 0 19 3 6.3847 -0.0007 0 19 4 2.4458 -0.0005 0 19 5 15.4007 -0.0004 0 19 6 1.5743 -0.0005 0 19 7 1.3291 -0.0008 0 20 0 -18.8511 0.0003 0 20 1 -7.0414 0.0004 0 20 2 -6.9299 0.0007 0 20 3 -7.7725 0.0000 0 20 4 12.2776 -0.0006 0 20 5 2.8723 -0.0012 0 20 6 7.3933 0.0002 0 20 7 3.2574 0.0002 0 21 1 -9.3124 0.0009 0 21 2 -15.8348 0.0007 0 21 3 1.4032 0.0010 0 21 4 -5.5744 -0.0006 0 21 5 7.5082 0.0004 0 21 6 5.8355 -0.0006 0 21 7 1.5988 -0.0006 0 22 0 -0.9925 0.0006 0 22 1 -10.8171 0.0002 0 22 2 -2.3394 0.0018 0 22 3 -15.2732 0.0010 0 22 4 0.2311 0.0014 0 22 5 1.5303 -0.0010 0 22 6 2.1010 -0.0001 0 23 1 5.2870 0.0007 0 23 2 -13.8960 0.0008 0 23 3 -3.8059 0.0021 0 23 4 -6.6625 0.0006 0 23 5 -2.6622 0.0008 0 23 6 3.5306 0.0001 0 24 0 12.5587 -0.0004 0 24 1 -4.6983 -0.0003 0 24 2 2.5845 0.0005 0 24 3 -8.1958 0.0015 0 24 4 -7.1898 0.0019 0 24 5 -0.7643 0.0007 0 25 1 10.8685 -0.0012 0 25 2 -1.6192 0.0002 0 25 3 -3.7827 0.0004 0 25 4 -2.7275 0.0017 0 26 0 11.3128 -0.0018 0 26 1 2.6814 -0.0004 0 26 2 3.7072 -0.0021 0 26 3 1.6167 0.0007 0 26 4 -4.9395 0.0005 0 27 1 5.8116 -0.0027 0 27 2 5.8100 -0.0003 0 28 0 2.3908 -0.0022 1 0 0 -1.0859 0.0002 1 0 2 14.1322 0.0002 1 0 4 6.7638 0.0022 1 0 6 -7.2125 0.0024 1 0 8 -6.9590 0.0061 1 1 0 -4.6978 -0.0005 1 1 1 7.0031 0.0008 1 1 2 -1.4717 -0.0039 1 1 3 11.6262 0.0004 1 1 4 5.6182 -0.0005 1 1 5 -0.8972 0.0013 1 1 6 3.7198 -0.0019 1 1 7 -8.5031 0.0049 1 1 8 -2.1877 -0.0045 1 1 9 -1.6361 0.0006 1 2 0 -0.0057 -0.0002 1 2 1 -8.0922 -0.0010 1 2 2 7.7637 -0.0004 1 2 3 5.2122 -0.0023 1 2 4 3.6944 0.0001 1 2 5 10.1046 -0.0004 1 2 6 -3.9561 0.0021 1 2 7 0.9978 -0.0036 1 2 8 -4.0749 0.0014 1 2 9 -4.8838 0.0003 1 3 0 -9.0693 -0.0003 1 3 1 1.4226 0.0016 1 3 2 -2.4650 -0.0009 1 3 3 1.0913 -0.0018 1 3 4 11.8238 -0.0004 1 3 5 0.0772 -0.0002 1 3 6 8.1327 -0.0020 1 3 7 -1.0335 0.0014 1 3 8 -4.6951 0.0001 1 3 9 -0.4789 -0.0039 1 4 0 1.7458 -0.0009 1 4 1 -7.4416 0.0013 1 4 2 -4.8445 -0.0000 1 4 3 6.1006 -0.0005 1 4 4 -2.5086 -0.0023 1 4 5 11.3916 -0.0002 1 4 6 3.0987 0.0001 1 4 7 1.3723 -0.0006 1 4 8 2.4726 -0.0027 1 4 9 -5.6144 0.0019 1 5 0 -4.3831 -0.0004 1 5 1 -4.3316 0.0006 1 5 2 -0.1705 0.0020 1 5 3 -9.4497 -0.0021 1 5 4 7.6258 -0.0001 1 5 5 1.1752 -0.0012 1 5 6 5.6102 -0.0006 1 5 7 7.9084 -0.0020 1 5 8 -2.9847 0.0021 1 5 9 0.9945 -0.0026 1 6 0 1.8458 -0.0009 1 6 1 0.4850 0.0011 1 6 2 -11.3469 0.0002 1 6 3 2.1792 0.0010 1 6 4 -5.8656 -0.0024 1 6 5 2.7355 -0.0004 1 6 6 7.8154 -0.0007 1 6 7 0.6581 0.0009 1 6 8 7.1492 -0.0020 1 6 9 -1.1756 0.0008 1 7 0 3.3842 -0.0006 1 7 1 -5.2479 -0.0007 1 7 2 2.6459 0.0017 1 7 3 -10.1357 -0.0009 1 7 4 -2.6322 -0.0006 1 7 5 1.5374 -0.0006 1 7 6 -1.9046 0.0003 1 7 7 10.1706 -0.0010 1 7 8 1.6755 0.0003 1 7 9 1.4050 0.0002 1 8 0 0.1797 -0.0004 1 8 1 6.7900 -0.0004 1 8 2 -6.6544 -0.0003 1 8 3 -2.7111 0.0004 1 8 4 -3.4065 -0.0007 1 8 5 -7.7859 -0.0012 1 8 6 5.8565 0.0003 1 8 7 -0.4920 0.0003 1 8 8 5.2648 0.0007 1 8 9 4.4535 0.0003 1 9 0 6.5501 -0.0008 1 9 1 -1.5937 -0.0013 1 9 2 2.9036 -0.0002 1 9 3 -1.5880 0.0002 1 9 4 -9.2213 -0.0015 1 9 5 0.9769 -0.0002 1 9 6 -7.2259 -0.0000 1 9 7 3.3024 0.0017 1 9 8 4.9956 -0.0004 1 9 9 0.3028 -0.0003 1 10 0 -1.4447 -0.0009 1 10 1 5.9190 -0.0011 1 10 2 2.9345 -0.0005 1 10 3 -4.2005 -0.0007 1 10 4 2.0686 0.0000 1 10 5 -10.3055 -0.0013 1 10 6 -0.8661 0.0007 1 10 7 -0.6034 -0.0000 1 10 8 -1.3007 0.0011 1 10 9 5.7905 0.0018 1 11 0 3.7920 -0.0008 1 11 1 2.4464 -0.0014 1 11 2 0.6372 -0.0011 1 11 3 7.0086 0.0004 1 11 4 -6.6694 -0.0007 1 11 5 -0.0730 -0.0010 1 11 6 -5.0649 -0.0008 1 11 7 -5.7139 0.0018 1 11 8 4.0510 0.0017 1 12 0 -1.5261 -0.0016 1 12 1 0.2809 -0.0010 1 12 2 7.9527 -0.0005 1 12 3 -1.7121 -0.0001 1 12 4 5.0958 -0.0007 1 12 5 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4.0222 0.0006 1 17 7 1.6622 -0.0034 1 18 0 2.0503 0.0003 1 18 1 -1.1631 -0.0001 1 18 2 -5.7550 -0.0004 1 18 3 1.9461 -0.0008 1 18 4 -4.6856 0.0009 1 18 5 2.8844 0.0000 1 18 6 2.0723 -0.0020 1 18 7 0.4554 0.0012 1 19 0 -0.6634 -0.0004 1 19 1 -2.7948 -0.0002 1 19 2 1.7922 -0.0011 1 19 3 -6.6839 -0.0001 1 19 4 0.0119 -0.0010 1 19 5 -0.3819 -0.0006 1 19 6 -0.3776 0.0016 1 20 0 0.4036 -0.0007 1 20 1 3.1576 -0.0013 1 20 2 -4.9158 -0.0007 1 20 3 0.0077 -0.0017 1 20 4 -2.8471 -0.0008 1 20 5 -2.9411 0.0008 1 20 6 1.7109 -0.0019 1 21 0 3.4149 -0.0009 1 21 1 -2.5206 -0.0007 1 21 2 2.6183 -0.0017 1 21 3 -2.1803 -0.0016 1 21 4 -3.7633 -0.0007 1 21 5 0.3659 -0.0019 1 22 0 -1.4929 -0.0000 1 22 1 4.2592 -0.0012 1 22 2 -0.4954 -0.0017 1 22 3 -1.3588 -0.0011 1 22 4 0.9162 -0.0025 1 22 5 -3.8642 -0.0000 1 23 0 3.8303 0.0002 1 23 1 -0.4513 -0.0005 1 23 2 1.0408 -0.0001 1 23 3 2.7587 -0.0025 1 23 4 -3.0687 -0.0009 1 24 0 -1.7984 0.0012 1 24 1 1.5864 0.0015 1 24 2 2.8445 -0.0014 1 24 3 -1.3612 -0.0000 1 24 4 2.3304 -0.0019 1 25 0 0.9166 0.0020 1 25 1 1.1333 0.0002 1 25 2 -0.9519 0.0022 1 25 3 3.3741 -0.0007 1 26 0 -0.6942 0.0008 1 26 1 -1.2810 0.0035 1 26 2 2.4411 0.0006 2 0 0 -2.0531 -0.0015 2 0 2 -5.2933 0.0010 2 0 4 -0.2269 -0.0002 2 0 6 2.3540 0.0017 2 1 0 1.5315 -0.0023 2 1 1 -3.2449 -0.0020 2 1 2 0.0274 0.0025 2 1 3 -3.6699 0.0013 2 1 4 -2.4755 0.0000 2 1 5 2.1260 -0.0018 2 1 6 0.0366 0.0031 2 1 7 1.0298 0.0028 2 2 0 -1.5103 -0.0042 2 2 1 2.1380 0.0003 2 2 2 -2.8782 0.0010 2 2 3 -3.3965 0.0008 2 2 4 -0.5076 -0.0022 2 2 5 -2.1916 0.0014 2 2 6 1.1404 0.0002 2 2 7 0.3679 0.0013 2 3 0 3.0903 -0.0014 2 3 1 -0.6479 -0.0033 2 3 2 -0.3852 -0.0001 2 3 3 -0.5208 0.0008 2 3 4 -5.0844 0.0014 2 3 5 -0.6378 -0.0027 2 3 6 -0.2895 0.0002 2 3 7 0.3130 0.0006 2 4 0 0.2133 -0.0028 2 4 1 1.6654 -0.0017 2 4 2 2.1342 -0.0000 2 4 3 -3.7429 0.0013 2 4 4 -1.0690 -0.0018 2 4 5 -2.6763 -0.0005 2 4 6 -1.2384 -0.0006 2 4 7 -0.0281 0.0003 2 5 0 1.7439 0.0004 2 5 1 2.8424 -0.0011 2 5 2 -0.8908 -0.0016 2 5 3 2.5021 -0.0003 2 5 4 -2.8565 0.0010 2 5 5 -3.1100 -0.0012 2 5 6 -1.0828 -0.0011 2 5 7 -0.5573 -0.0002 2 6 0 2.3173 0.0001 2 6 1 -0.5657 -0.0015 2 6 2 4.9806 -0.0003 2 6 3 -0.3118 0.0003 2 6 4 -1.1213 -0.0001 2 6 5 -1.1454 -0.0014 2 6 6 -2.3366 -0.0006 2 6 7 -0.8708 0.0006 2 7 0 -1.0920 0.0002 2 7 1 4.1561 0.0011 2 7 2 -0.1126 -0.0012 2 7 3 2.5271 -0.0002 2 7 4 1.9682 -0.0003 2 7 5 -2.5168 -0.0002 2 7 6 -1.3735 -0.0012 2 7 7 -0.8278 0.0002 2 8 0 2.7077 0.0012 2 8 1 -1.8208 -0.0008 2 8 2 2.8127 0.0001 2 8 3 3.7349 -0.0006 2 8 4 -0.2261 0.0006 2 8 5 0.9823 -0.0011 2 8 6 -1.1493 -0.0010 2 8 7 -1.1500 0.0001 2 9 0 -2.8512 -0.0007 2 9 1 1.5431 0.0008 2 9 2 1.4220 -0.0007 2 9 3 -0.0979 -0.0001 2 9 4 4.4275 -0.0003 2 9 5 0.3984 -0.0001 2 9 6 -0.6139 -0.0014 2 9 7 -0.3026 -0.0002 2 10 0 0.5784 0.0002 2 10 1 -0.9719 -0.0006 2 10 2 -2.1781 -0.0003 2 10 3 4.0219 -0.0005 2 10 4 0.7008 0.0001 2 10 5 1.6986 0.0000 2 10 6 0.8662 -0.0008 2 10 7 -0.5301 -0.0012 2 11 0 -1.9417 -0.0006 2 11 1 -2.6572 -0.0004 2 11 2 1.7023 -0.0004 2 11 3 -2.5194 -0.0008 2 11 4 2.1580 0.0003 2 11 5 2.3038 0.0004 2 11 6 0.3196 -0.0005 2 12 0 -1.9409 -0.0004 2 12 1 0.8523 -0.0002 2 12 2 -4.7431 -0.0007 2 12 3 0.3774 -0.0002 2 12 4 0.5398 -0.0003 2 12 5 0.3815 0.0007 2 12 6 1.5951 0.0000 2 13 0 0.8847 -0.0000 2 13 1 -4.0021 -0.0003 2 13 2 0.4289 0.0001 2 13 3 -2.3043 -0.0006 2 13 4 -1.8918 -0.0002 2 13 5 1.5045 0.0005 2 13 6 0.3619 0.0013 2 14 0 -2.2343 0.0000 2 14 1 1.8469 0.0000 2 14 2 -2.4042 0.0003 2 14 3 -2.7592 -0.0003 2 14 4 -0.1538 -0.0002 2 14 5 -1.3451 0.0008 2 14 6 0.6731 -0.0000 2 15 0 2.7775 -0.0003 2 15 1 -1.2520 0.0005 2 15 2 -0.7292 -0.0002 2 15 3 0.1337 0.0009 2 15 4 -3.1862 -0.0002 2 15 5 -0.2819 -0.0009 2 16 0 -0.2950 0.0006 2 16 1 1.1446 -0.0010 2 16 2 1.7476 0.0012 2 16 3 -2.2767 -0.0001 2 16 4 -0.0926 -0.0005 2 16 5 -1.4570 0.0009 2 17 0 1.7182 -0.0009 2 17 1 2.2244 0.0005 2 17 2 -0.7387 -0.0012 2 17 3 2.0597 0.0003 2 17 4 -1.1323 0.0012 2 17 5 -0.8035 -0.0019 2 18 0 1.6636 0.0007 2 18 1 -0.3438 -0.0018 2 18 2 3.2360 -0.0007 2 18 3 0.0507 0.0005 2 18 4 0.5435 -0.0017 2 19 0 -0.8018 -0.0004 2 19 1 2.9535 -0.0004 2 19 2 -0.1139 -0.0010 2 19 3 1.7483 -0.0029 2 19 4 0.9801 0.0014 2 20 0 1.9143 0.0004 2 20 1 -0.9211 -0.0001 2 20 2 1.6712 -0.0031 2 20 3 1.0759 0.0004 2 21 0 -1.7684 0.0008 2 21 1 1.2706 -0.0008 2 21 2 0.3513 0.0010 2 22 0 0.7574 -0.0002 2 22 1 -0.2946 0.0025 2 23 0 -0.7276 0.0013 3 0 0 -0.4586 -0.0019 3 0 2 -0.7877 -0.0021 3 0 4 0.8287 -0.0045 3 1 0 0.4715 0.0021 3 1 1 -1.1024 -0.0005 3 1 2 -0.5848 0.0007 3 1 3 0.4325 -0.0019 3 1 4 0.2347 -0.0016 3 2 0 -0.2787 -0.0003 3 2 1 0.2803 0.0009 3 2 2 -0.5217 0.0006 3 2 3 -0.7562 0.0007 3 2 4 0.0301 0.0003 3 3 0 0.8745 0.0004 3 3 1 0.0818 0.0016 3 3 2 -0.9719 0.0008 3 3 3 -0.6176 0.0018 3 3 4 0.3763 -0.0002 3 4 0 0.1235 0.0012 3 4 1 0.3011 -0.0001 3 4 2 0.1052 0.0018 3 4 3 -0.5660 0.0005 3 4 4 -1.0603 0.0027 3 5 0 0.1627 -0.0009 3 5 1 1.2156 0.0016 3 5 2 -0.1724 0.0001 3 5 3 -1.0472 0.0018 3 5 4 -0.0120 0.0008 3 6 0 0.4493 0.0009 3 6 1 -0.0447 -0.0002 3 6 2 0.6078 0.0009 3 6 3 0.1003 -0.0002 3 7 0 -1.0324 -0.0006 3 7 1 1.1932 0.0005 3 7 2 0.6226 0.0001 3 7 3 -0.2746 -0.0002 3 8 0 0.5171 0.0000 3 8 1 -0.4078 0.0002 3 8 2 0.5905 0.0002 3 8 3 0.3011 -0.0002 3 9 0 -1.3764 -0.0004 3 9 1 0.3007 -0.0001 3 9 2 0.5906 0.0005 3 9 3 0.5337 -0.0002 3 10 0 0.4134 -0.0002 3 10 1 -0.2831 -0.0000 3 10 2 0.2734 0.0004 3 11 0 -0.4790 -0.0002 3 11 1 -0.2765 -0.0001 3 11 2 0.2372 -0.0001 3 12 0 0.2940 0.0005 3 12 1 0.1876 -0.0003 3 12 2 0.1348 0.0006 3 13 0 0.5007 0.0006 3 13 1 -0.1064 0.0005 3 14 0 0.1682 0.0010 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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy N1 N 0.9670(15) 0.44535(17) 1.0947(4) 0.0275(14) Uani 1 1 d . U . H1A H 1.031364 0.474847 1.098073 0.033 Uiso 1 1 calc R . . H1B H 1.021949 0.427416 1.159513 0.033 Uiso 1 1 calc R . . N2 N 0.6904(14) 0.38091(16) 0.9882(4) 0.0194(13) Uani 1 1 d . U . N3 N 0.4184(15) 0.31835(15) 0.8762(4) 0.0205(13) Uani 1 1 d . U . H3 H 0.493944 0.302543 0.943485 0.025 Uiso 1 1 calc R . . N4 N 0.2323(14) 0.24557(17) 0.7933(4) 0.0189(13) Uani 1 1 d . U . N5 N 0.0352(15) 0.17506(16) 0.7038(4) 0.0263(14) Uani 1 1 d . U . H5A H -0.083839 0.158583 0.643613 0.032 Uiso 1 1 calc R . . H5B H 0.148711 0.161046 0.769340 0.032 Uiso 1 1 calc R . . N6 N -0.1396(14) 0.24109(17) 0.5904(4) 0.0175(12) Uani 1 1 d . U . N7 N -0.3003(14) 0.31069(16) 0.4870(4) 0.0237(14) Uani 1 1 d . U . H7A H -0.414274 0.294757 0.424857 0.028 Uiso 1 1 calc R . . H7B H -0.296438 0.341232 0.484017 0.028 Uiso 1 1 calc R . . N8 N 0.0511(14) 0.31569(16) 0.6800(4) 0.0208(13) Uani 1 1 d . U . H8 H 0.052202 0.346208 0.675152 0.025 Uiso 0.6667 1 calc R . P N9 N 0.4039(15) 0.39239(17) 0.7786(4) 0.0247(13) Uani 1 1 d . U . N10 N 0.4300(17) 0.46508(18) 0.6876(5) 0.0422(17) Uani 1 1 d . U . H10A H 0.496255 0.494509 0.689170 0.051 Uiso 1 1 calc R . . H10B H 0.307823 0.453124 0.620502 0.051 Uiso 1 1 calc R . . N11 N 0.7057(15) 0.45759(16) 0.8914(4) 0.0227(13) Uani 1 1 d . U . C1 C 0.7813(17) 0.4273(2) 0.9886(5) 0.0190(14) Uani 1 1 d . U . C2 C 0.5042(18) 0.3661(2) 0.8802(5) 0.0202(15) Uani 1 1 d . U . C3 C 0.2273(17) 0.2925(2) 0.7787(5) 0.0168(14) Uani 1 1 d . U . C4 C 0.0437(18) 0.2214(2) 0.6955(5) 0.0183(15) Uani 1 1 d . U . C5 C -0.1304(17) 0.2881(2) 0.5876(5) 0.0180(14) Uani 1 1 d . U . C6 C 0.5162(19) 0.4382(2) 0.7886(5) 0.0269(16) Uani 1 1 d . 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 N1 0.039(4) 0.017(3) 0.024(3) 0.003(2) -0.005(2) -0.004(3) N2 0.024(3) 0.014(3) 0.020(3) -0.002(2) 0.001(2) -0.001(2) N3 0.033(4) 0.014(3) 0.014(3) -0.0003(19) 0.001(2) -0.001(2) N4 0.021(3) 0.017(3) 0.017(3) -0.0013(19) -0.003(2) 0.001(2) N5 0.042(4) 0.012(3) 0.021(3) 0.000(2) -0.011(2) -0.002(3) N6 0.021(3) 0.018(3) 0.013(2) -0.0018(19) 0.001(2) 0.000(2) N7 0.036(4) 0.015(3) 0.019(3) -0.001(2) -0.005(2) 0.001(2) N8 0.027(3) 0.016(3) 0.019(3) 0.001(2) 0.002(2) 0.000(2) N9 0.032(4) 0.019(3) 0.021(3) 0.004(2) -0.003(2) 0.006(3) N10 0.066(5) 0.020(3) 0.037(3) 0.012(2) -0.008(3) -0.003(3) N11 0.030(3) 0.014(3) 0.025(3) 0.0041(19) 0.004(2) 0.003(2) C1 0.017(4) 0.017(3) 0.024(3) -0.002(2) 0.004(3) 0.005(3) C2 0.024(4) 0.018(3) 0.020(3) 0.001(2) 0.005(3) 0.002(3) C3 0.017(4) 0.021(3) 0.014(3) -0.002(2) 0.007(2) -0.002(3) C4 0.027(4) 0.015(3) 0.013(3) 0.000(2) 0.003(3) -0.001(3) C5 0.019(4) 0.023(3) 0.012(3) 0.001(2) 0.003(2) -0.001(3) C6 0.036(5) 0.019(3) 0.025(3) 0.006(2) 0.003(3) 0.009(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0015 0.0009 '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 0.0030 0.0019 '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 H1A N1 H1B 120.0 C1 N1 H1A 120.0 C1 N1 H1B 120.0 C2 N2 C1 113.6(5) C2 N3 H3 115.7 C2 N3 C3 128.6(5) C3 N3 H3 115.7 C3 N4 C4 114.2(5) H5A N5 H5B 120.0 C4 N5 H5A 120.0 C4 N5 H5B 120.0 C5 N6 C4 114.8(5) H7A N7 H7B 120.0 C5 N7 H7A 120.0 C5 N7 H7B 120.0 C3 N8 H8 122.2 C3 N8 C5 115.7(5) C5 N8 H8 122.2 C2 N9 C6 114.9(5) H10A N10 H10B 120.0 C6 N10 H10A 120.0 C6 N10 H10B 120.0 C6 N11 C1 114.3(5) N1 C1 N2 117.5(5) N1 C1 N11 116.5(5) N11 C1 N2 126.0(5) N2 C2 N3 114.7(5) N2 C2 N9 126.4(6) N9 C2 N3 118.9(5) N4 C3 N3 115.8(5) N4 C3 N8 125.4(5) N8 C3 N3 118.8(5) N5 C4 N4 117.6(5) N5 C4 N6 117.0(5) N6 C4 N4 125.4(5) N6 C5 N7 119.1(5) N6 C5 N8 124.5(5) N7 C5 N8 116.4(5) N10 C6 N9 116.5(6) N10 C6 N11 118.8(6) N11 C6 N9 124.7(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 H1A 0.8600 N1 H1B 0.8600 N1 C1 1.340(7) N2 C1 1.345(7) N2 C2 1.325(7) N3 H3 0.8600 N3 C2 1.376(7) N3 C3 1.379(7) N4 C3 1.330(8) N4 C4 1.353(7) N5 H5A 0.8600 N5 H5B 0.8600 N5 C4 1.306(7) N6 C4 1.347(7) N6 C5 1.324(7) N7 H7A 0.8600 N7 H7B 0.8600 N7 C5 1.328(7) N8 H8 0.8600 N8 C3 1.328(7) N8 C5 1.355(7) N9 C2 1.327(7) N9 C6 1.349(8) N10 H10A 0.8600 N10 H10B 0.8600 N10 C6 1.323(7) N11 C1 1.345(7) N11 C6 1.332(8) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 1 0 0 0.34 1.38 -1 0 0 0.3 0.54 -1 0 0 0.14 1.48 1 0 0 0.26 0.56 2 0 0 2.06 1.99 -2 0 0 3.87 2.1 2 0 0 2.77 1.1 -2 0 0 2.89 1.04 3 0 0 -0.36 0.76 -3 0 0 1.74 2.23 1 -1 0 0.69 0.61 1 -1 0 1.09 1.55 -1 -1 0 -0.64 0.51 -1 -1 0 -0.87 1.14 -1 1 0 -0.21 0.55 -1 1 0 -0.9 1.41 1 1 0 0.62 1.31 1 1 0 -0.56 0.49 -2 -1 0 3.84 2.02 2 -1 0 0.44 0.79 -2 -1 0 0.37 0.73 2 -1 0 -0.27 1.69 -2 1 0 -0.2 1.64 2 1 0 0.41 1.78 -2 1 0 1.94 0.92 2 1 0 1.3 0.95 3 -1 0 1.39 1.18 -3 -1 0 0.42 2.1 -3 1 0 3.61 2.94 3 1 0 1.66 1.22 0 -2 0 0.07 0.12 0 -2 0 -0.1 0.17 0 2 0 0 0.1 0 2 0 0.1 0.2 -1 -2 0 94.46 10.16 1 -2 0 106.45 10.65 1 -2 0 103.06 9.8 -1 -2 0 108.05 9.74 1 2 0 123.75 10.34 -1 2 0 91.58 10.48 1 2 0 99.69 9.73 -1 2 0 101.68 9.78 2 -2 0 1.76 1 2 -2 0 2.86 2.15 -2 -2 0 2.09 0.9 -2 -2 0 2.03 1.73 -2 2 0 1.23 0.84 2 2 0 1.61 0.94 2 2 0 1.38 1.75 -2 2 0 7 2.61 -3 -2 0 4.39 2.51 3 -2 0 0.19 0.96 -3 2 0 0.94 2.29 3 2 0 0.32 0.92 0 -3 0 -0.1 0.22 0 -3 0 -0.35 0.3 0 3 0 -0.1 0.17 0 3 0 0 0.36 0 3 0 -0.42 0.17 -1 -3 0 22.19 3.24 -1 -3 0 22.24 2.56 1 -3 0 24.91 2.72 1 -3 0 25.43 4.22 -1 3 0 25.38 4.06 -1 3 0 24.79 2.69 1 3 0 24.52 2.56 1 3 0 26.92 3.38 1 3 0 22.14 2.58 2 -3 0 0.57 1.96 -2 -3 0 1.24 0.71 2 -3 0 0.89 0.88 -2 -3 0 -0.2 1.34 2 3 0 0.89 0.81 -2 3 0 0.32 0.69 2 3 0 0.87 1.79 -2 3 0 1.43 2.01 3 -3 0 12.04 2.49 -3 -3 0 4.76 2.69 3 3 0 11.74 2.3 -3 3 0 8.58 3.46 0 -4 0 2.76 0.82 0 -4 0 3.9 0.7 0 4 0 4.19 0.57 0 4 0 4.16 0.7 0 4 0 3.65 0.87 1 -4 0 64.19 7.56 -1 -4 0 64.64 6.23 1 -4 0 65.92 6.4 -1 -4 0 54.09 6.55 1 4 0 65.07 6.26 1 4 0 69.69 6.2 -1 4 0 65.62 6.36 1 4 0 66.52 6.62 -1 4 0 60.88 7.35 2 -4 0 8.25 2.99 -2 -4 0 4.34 2.1 -2 -4 0 6.82 1.43 2 -4 0 6.74 1.58 2 4 0 6.13 1.44 -2 4 0 2.92 2.27 -2 4 0 6.82 1.52 2 4 0 9.77 2.51 3 -4 0 2 1.11 -3 -4 0 0.8 1.93 -3 4 0 2.05 2.59 3 4 0 1.13 1.21 0 -5 0 0 0.13 0 -5 0 -0.39 0.39 0 -5 0 0.35 0.65 0 5 0 -0.37 0.65 0 5 0 0.03 0.13 0 5 0 0.58 0.42 0 5 0 0.22 0.28 -1 -5 0 2.92 0.71 1 -5 0 1.91 0.92 1 -5 0 -1.05 1.86 -1 -5 0 1.15 1.1 -1 -5 0 2.54 0.81 -1 5 0 2.35 2.1 1 5 0 4.06 1.26 -1 5 0 2.91 0.93 1 5 0 2.5 0.82 1 5 0 1.65 0.72 2 -5 0 17.46 4.01 2 -5 0 16.07 2.55 -2 -5 0 11.94 2.01 -2 -5 0 14.02 3.05 2 5 0 13.96 2.95 2 5 0 13.99 2.09 -2 5 0 9.9 3.33 -2 5 0 15.22 2.65 2 5 0 12.86 2.2 3 -5 0 7.18 1.88 -3 -5 0 1.73 2.43 3 5 0 8.06 1.82 -3 5 0 2.99 2.93 3 5 0 6.2 1.72 0 -6 0 128.57 13.65 0 -6 0 138.3 13.26 0 -6 0 153.82 13.53 0 6 0 153.77 13.37 0 6 0 149.95 13.27 0 6 0 150.4 13.51 0 6 0 145.8 13.71 -1 -6 0 0.9 0.6 1 -6 0 -1.19 1.72 -1 -6 0 0.8 0.56 -1 -6 0 0.33 1.07 1 -6 0 0.66 0.88 -1 6 0 0.67 1.95 1 6 0 0.3 0.59 1 6 0 0.6 0.94 1 6 0 1.5 0.67 -1 6 0 1.1 0.83 -2 -6 0 22.21 3.67 2 -6 0 15.48 2.81 2 -6 0 25.42 5.02 -2 -6 0 13.13 3.33 -2 6 0 15.25 4.12 2 6 0 28.57 4.01 2 6 0 20.33 2.87 2 6 0 25.95 2.65 -3 -6 0 4.29 2.6 3 -6 0 8.4 2.12 3 6 0 12.11 2.16 -3 6 0 2.51 2.91 3 6 0 7.41 1.91 0 -7 0 2.08 0.75 0 -7 0 2.25 1.02 0 7 0 0.31 0.41 0 7 0 4.31 1.2 0 7 0 1.65 0.66 0 7 0 1.22 0.27 -1 -7 0 1.89 0.72 1 -7 0 3.63 1.12 1 -7 0 1.28 2.32 -1 -7 0 2.22 1.16 -1 -7 0 2.69 0.85 -1 7 0 0.76 2.09 1 7 0 2.88 0.84 1 7 0 3.95 1.21 -1 7 0 1.29 0.96 2 -7 0 7.66 1.78 2 -7 0 6.85 3.14 -2 -7 0 3.58 1.85 2 7 0 8.3 2.17 2 7 0 4.6 1.35 2 7 0 8.43 1.47 -2 7 0 7.73 3.12 -3 -7 0 3.84 2.73 3 -7 0 12.14 2.67 -3 7 0 9.95 3.88 3 7 0 10.98 2.2 3 7 0 11.95 2.31 0 -8 0 316.64 28.38 0 -8 0 265.39 28.54 0 8 0 327.02 28.39 0 8 0 306.84 28.18 0 8 0 321.48 28.06 0 8 0 313.29 28.64 1 -8 0 20.41 3.84 1 -8 0 20.86 2.81 -1 -8 0 16.48 2.16 -1 -8 0 20.78 2.86 -1 -8 0 15.86 2.07 1 8 0 20.34 2.51 -1 8 0 19.57 2.42 1 8 0 19.43 2.34 -1 8 0 20.07 4.17 2 -8 0 9.85 2.07 -2 -8 0 9.4 2.65 2 -8 0 10.3 3.3 2 8 0 13.2 1.89 2 8 0 7.41 2.2 2 8 0 12.1 2 -2 8 0 9.54 3.45 3 -8 0 2.58 1.44 -3 -8 0 2.72 2.55 -3 8 0 3.79 3.12 3 8 0 2.27 1.31 3 8 0 2.3 1.21 0 -9 0 -0.51 0.59 0 -9 0 0.63 1.15 0 9 0 0.27 0.22 0 9 0 0.61 0.62 0 9 0 0.04 1.02 0 9 0 0.41 0.44 1 -9 0 1.38 2.06 -1 -9 0 1.48 0.7 -1 -9 0 -0.52 0.6 -1 -9 0 1.73 1.06 -1 9 0 0.86 0.84 -1 9 0 2.66 2.24 1 9 0 1.6 0.89 1 9 0 0.55 0.81 2 -9 0 -3.4 1.59 -2 -9 0 -0.38 1.33 2 -9 0 1.02 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1 5 9 14.33 2.35 1 5 9 18.73 3.93 -2 -6 9 -0.04 0.85 2 6 -9 1.27 1.12 2 6 -9 1.34 0.51 -2 6 9 -0.98 0.83 -1 -6 9 12.15 1.99 1 -6 -9 6.63 2.14 -1 -6 9 7.99 2.38 -1 -6 9 9.52 1.38 -1 6 9 11.99 2.14 -1 6 9 10.32 2.42 1 6 -9 6.93 1.95 0 -6 -9 -1.06 1 0 -6 9 2.3 1.89 0 -6 9 1.51 0.6 0 6 9 1.38 0.48 0 6 -9 0.17 0.89 0 6 9 -0.38 1.32 0 6 -9 0.8 0.5 -1 -6 -9 2.54 1.61 -1 -6 -9 -0.88 1.79 1 -6 9 0.97 1.81 1 -6 9 3.24 1.24 -1 6 -9 3.29 2.67 1 6 9 4.27 1.14 1 6 9 2.45 1.95 -2 -7 9 0.05 0.66 -2 7 9 1.82 1.19 2 7 -9 0.16 0.98 2 7 -9 1 0.61 -1 -7 9 0.19 0.34 1 -7 -9 -0.47 1.2 -1 -7 9 0.84 0.71 -1 -7 9 0.14 1.26 -1 7 9 1.27 0.96 -1 7 9 -0.44 0.83 -1 7 9 -0.19 0.28 -1 7 9 0.06 0.22 0 -7 9 -0.21 0.4 0 -7 -9 -0.81 1.1 0 -7 9 -0.04 1.6 0 -7 -9 0.6 0.45 0 -7 -9 0.71 0.75 0 7 -9 0.24 0.42 0 7 -9 0.15 0.96 0 7 9 -2.59 0.77 0 7 9 0.18 0.24 1 -7 9 4.34 1.4 -1 -7 -9 3.77 2.47 -1 -7 -9 5.21 1.94 1 -7 9 -0.4 1.68 1 7 9 2.29 1.88 -1 7 -9 3.61 2.52 1 7 9 4.05 1.18 -1 -8 9 0 0.16 1 -8 -9 -0.02 1.19 -1 -8 9 0.67 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-0.78 0.58 -1 -14 9 0.99 1.49 -1 14 9 -0.23 0.87 -1 14 9 0.51 1.19 1 14 -9 1.24 0.9 0 -14 -9 0.74 1.43 0 -14 -9 3.09 1.7 0 -14 9 2.24 1.19 0 -14 9 0.61 1.8 0 14 9 4.15 1.81 0 14 -9 2.04 1.72 -1 0 10 1.74 1.73 1 0 -10 2.51 1.5 -1 0 10 2.84 1.2 0 0 10 164.03 15.98 0 0 -10 146.72 15.35 -1 -1 10 0.71 1.24 -1 -1 10 -0.32 0.83 1 -1 -10 3.53 1.78 -1 1 10 1.44 1.09 -1 1 10 2.84 1.77 1 1 -10 1.41 1.44 0 -1 -10 64.23 6.92 0 -1 10 52.97 7.14 0 1 10 58.21 7.34 0 1 -10 61.04 6.85 -1 -2 10 1.72 1.07 1 -2 -10 5.37 2.08 -1 -2 10 4.18 1.95 -1 2 10 2.92 1.27 -1 2 10 6.16 2.17 1 2 -10 5.32 1.83 0 -2 -10 3.09 1.67 0 -2 10 3.18 2.13 0 2 -10 -0.07 1.1 0 2 10 1.82 1.74 1 -3 -10 14.12 2.97 -1 -3 10 18.5 3.37 -1 -3 10 14.57 2.37 -1 -3 10 9.99 1.69 -1 3 10 14.61 3.02 1 3 -10 19.7 3.04 -1 3 10 7.98 2.06 0 -3 10 -1.05 1.38 0 -3 -10 1.44 1.47 0 3 10 -1.05 1.21 -1 -4 10 0.75 0.81 -1 -4 10 3.58 1.85 1 -4 -10 8.12 2.25 -1 -4 10 2.01 1.04 1 4 -10 3.56 1.64 -1 4 10 3.74 1.37 -1 4 10 4.47 1.87 0 -4 10 3.55 2.17 0 -4 -10 3.24 1.75 0 4 10 5.58 2.18 0 4 -10 2.8 0.69 0 4 -10 2.36 0.48 -1 -5 10 2.03 1.01 1 -5 -10 2.35 1.57 -1 -5 10 0.94 1.72 -1 5 10 -0.1 0.94 1 5 -10 1.85 1.52 -1 5 10 4.19 1.8 0 -5 -10 3.16 1.75 0 -5 10 1.04 1.85 0 5 -10 1.75 0.58 0 5 10 1.71 1.79 0 5 -10 0.87 0.7 1 -6 -10 1.22 1.24 -1 -6 10 0.54 0.76 -1 -6 10 0.23 1.45 -1 6 10 2.33 1.44 -1 6 10 0.48 1.07 0 -6 10 12.82 3.35 0 -6 -10 14.39 3.12 0 6 -10 9.97 1.64 0 6 10 9.38 2.85 1 -7 -10 2.22 1.48 -1 -7 10 -1.51 1.13 -1 7 10 1.08 1.33 -1 7 10 -0.61 0.84 0 -7 -10 0.07 1.36 0 -7 10 0.85 1.74 0 7 -10 0.32 0.81 0 7 10 0.36 1.28 -1 -8 10 0.91 1.72 1 -8 -10 -0.93 1.12 -1 8 10 -0.09 0.99 -1 8 10 1.83 1.49 0 -8 10 5.59 2.47 0 -8 -10 6.71 2.5 0 8 -10 7.47 1.57 0 8 10 2 1.71 0 -9 -10 -1.9 1.12 0 -9 10 1.97 2 0 9 -10 0.18 1.04 0 9 10 1.31 1.5 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 1 -0.663 -0.077 0.105 37.4 21.7 2 -0.734 0.077 0.895 37.4 21.7 3 -0.714 0.423 0.395 37.4 21.7 4 -0.388 0.577 0.605 37.4 21.7 _cod_database_fobs_code 2108436