#------------------------------------------------------------------------------ #$Date: 2026-08-17 00:22:08 +0100 (Mon, 17 Aug 2026) $ #$Revision: 306716 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577468.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_1577468 loop_ _publ_author_name 'Lopes Cavalcante, Larissa' 'Maynard-Casely, Helen E.' 'Cable, Morgan L.' 'Duyker, Samuel G.' 'Fayolle, Edith C.' 'Hodyss, Robert' 'Kennedy, Brendan J.' 'Vu, Tuan H.' 'Ennis, Courtney' _publ_section_title ; Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT ; _journal_issue 1 _journal_name_full IUCrJ _journal_page_first 94 _journal_page_last 104 _journal_paper_doi 10.1107/S2052252525010486 _journal_volume 13 _journal_year 2026 _chemical_formula_sum 'C4 H2' _chemical_formula_weight 50.06 _chemical_name_common Diacetylene _chemical_name_systematic 1,3-butadiyne _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.363(4) _cell_length_b 6.0522(25) _cell_length_c 5.7013(19) _cell_measurement_temperature 100 _cell_volume 323.1(2) _computing_data_collection 'SICS Revision:e94ab1a Branch: RELEASE-3_6' _computing_data_reduction 'Gumtree Wombat/Python routines' _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _computing_structure_solution 'FOX 2022.1' _diffrn_ambient_temperature 100 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 2.413 _diffrn_source_power 0.00 _exptl_crystal_density_diffrn 1.0292 _exptl_crystal_description powder _pd_calc_method 'Rietveld Refinement' _pd_instr_2theta_monochr_pre 90.006 _pd_instr_dist_spec/detc 728.0 _pd_instr_geometry ; Cylindrical gas-filled wire-array detector centred on sample illuminated by monochromatic neutrons with optional oscillating collimator in front of detector. ; _pd_instr_location ; Wombat High Intensity Powder Diffractometer at OPAL facility, Bragg Institute, Australia ; _pd_instr_monochr_pre_spec '113 reflection from Ge crystal, 115 cut' _pd_meas_datetime_initiated 2023-03-10T23:23:15 _pd_meas_info_author_email P13601 _pd_meas_info_author_name None _pd_meas_info_author_phone nil _pd_meas_number_of_points 943 _pd_meas_scan_method cont _pd_proc_info_data_reduction ; Data normalised to 491065.000000 on bm1_counts with error propagation assuming counting statistics ; _pd_proc_info_datetime 2025-09-30T13:30 _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 4 terms: 88937.101, -22633.944, 6199.856, 1833.970, ; _pd_proc_ls_pref_orient_corr ; March-Dollase correction (Dollase, 1986): [010] refined to 0.846. ; _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg 3.1(21)e2, 10(31)e1, 1.4(10)e2, 24.5(21), 0.000, 0.020, ; _pd_proc_ls_prof_R_factor 0.02580 _pd_proc_ls_prof_wR_expected 0.00799 _pd_proc_ls_prof_wR_factor 0.03706 _pd_spec_mount_mode transmission _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 4.673 _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_R_Fsqd_factor 0.24834 _refine_ls_shift/su_max 0.1412 _refine_ls_wR_factor_obs 0.03706 _reflns_d_resolution_high 1.323 _reflns_d_resolution_low 4.870 _reflns_limit_h_max 6 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min 0 _reflns_number_total 89 _cod_data_source_file fc5083sup1_ED.cif _cod_data_source_block Rietveld+RB_NPD100K _cod_original_cell_volume 323.07(31) _cod_database_code 1577468 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2+z 3 x,1/2-y,z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2+x,1/2-y,1/2-z 7 -x,1/2+y,-z 8 1/2+x,y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity C1 C 0.25163 0.75000 0.21523 1.0000 Uiso 0.0260 4 C2 C 0.17617 0.75000 0.38536 1.0000 Uiso 0.0260 4 C3 C 0.07983 0.75000 0.60258 1.0000 Uiso 0.0260 4 C4 C 0.00438 0.75000 0.77272 1.0000 Uiso 0.0260 4 H5 H -0.06258 0.75000 0.92369 1.0000 Uiso 0.0260 4 H6 H 0.31859 0.75000 0.06426 1.0000 Uiso 0.0260 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_length_neutron _atom_type_scat_source C 16 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6647 https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py H 8 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.374 https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py loop_ _audit_conform_dict_name _audit_conform_dict_version _audit_conform_dict_location cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 H6 180 1_555 1_555 1_555 yes C1 C2 C3 179.999 1_555 1_555 1_555 yes C2 C3 C4 179.999 1_555 1_555 1_555 yes C3 C4 H5 179.999 1_555 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.20009 1_555 1_555 yes C1 H6 1.06489 1_555 1_555 yes C2 C1 1.20009 1_555 1_555 yes C2 C3 1.53215 1_555 1_555 yes C3 C2 1.53215 1_555 1_555 yes C3 C4 1.20009 1_555 1_555 yes C4 C3 1.20009 1_555 1_555 yes C4 H5 1.06489 1_555 1_555 yes H5 C4 1.06489 1_555 1_555 yes H6 C1 1.06489 1_555 1_555 yes loop_ _pd_meas_2theta_scan _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 17.00000 117158.8211 115980.6203 115936.9313 0.00000013869 17.12500 118978.4784 115913.0653 115868.5942 0.000000252736 17.25000 118170.2911 115850.4969 115805.431 0.000000371066 17.37500 116519.3883 115782.6414 115736.9151 0.000000487458 17.50000 116978.5449 115719.9391 115673.5877 0.00000059142 17.62500 116998.4007 115651.9412 115604.8947 0.000000702344 17.75000 117261.8948 115589.5106 115541.4046 0.000000825326 17.87500 116986.2038 115521.4745 115472.5363 0.000000963594 18.00000 117260.0506 115458.5642 115408.8852 0.000000948863 18.12500 116584.5551 115390.7064 115339.8432 0.000000963934 18.25000 116186.7281 115327.6306 115276.0327 0.000000978651 18.37500 116786.5158 115259.235 115206.819 0.000000969582 18.50000 116870.4749 115196.0433 115142.8507 0.000000970712 18.62500 115882.086 115127.525 115073.4668 0.000000992602 18.75000 116814.8968 115064.2228 115009.3423 0.000000982314 18.87500 116491.8878 114995.588 114939.7902 0.000000999202 19.00000 117039.646 114932.1811 114875.5111 0.000001003559 19.12500 117091.4459 114863.4363 114805.7924 0.000001011769 19.25000 116176.0177 114801.0184 114741.3603 0.000001032864 19.37500 116549.3092 114732.1788 114671.4768 0.000001036137 19.50000 116675.469 114668.59 114606.8934 0.000001040975 19.62500 116276.9803 114599.6561 114536.8468 0.000001055215 19.75000 116371.2952 114535.9878 114472.1138 0.000001048446 19.87500 115667.4145 114466.9685 114401.9058 0.000001053578 20.00000 115582.1227 114403.2223 114337.0247 0.000001039927 20.12500 115976.3459 114334.1276 114266.6572 0.000001025381 20.25000 115397.9445 114270.317 114201.6296 0.000001020625 20.37500 115899.1646 114201.1583 114131.1043 0.000001003455 20.50000 115281.3145 114137.2944 114065.9318 0.000001007006 20.62500 115902.0478 114068.1211 113995.2504 0.000000982888 20.75000 115262.604 114004.4734 113929.9347 0.000000983892 20.87500 115384.0806 113935.2294 113859.099 0.000000977889 21.00000 114885.6757 113871.3007 113793.6416 0.000000983343 21.12500 115442.4584 113802.0373 113722.6534 0.000000977062 21.25000 114954.8187 113738.0996 113657.0561 0.000000981702 21.37500 114901.404 113668.8366 113585.917 0.000000979003 21.50000 114786.6925 113604.9095 113520.1813 0.00000097111 21.62500 114403.1914 113535.6701 113448.8932 0.000000982146 21.75000 114517.8751 113471.7772 113383.0207 0.000000990473 21.87500 114548.847 113402.5888 113311.5853 0.000000991898 22.00000 114206.7537 113338.757 113245.5776 0.000001009475 22.12500 114266.3793 113269.6523 113173.9967 0.000001014087 22.25000 113727.7532 113205.9151 113107.8555 0.000001047059 22.37500 113667.7621 113136.9336 113036.1308 0.000001064827 22.50000 113512.3263 113073.3312 112969.8577 0.000001083686 22.62500 113625.2217 113004.521 112897.991 0.000001089085 22.75000 113439.8745 112941.1027 112831.5875 0.000001093436 22.87500 112835.0385 112872.5231 112759.5805 0.000001108897 23.00000 113617.1757 112809.3499 112693.0484 0.00000110433 23.12500 113458.505 112741.0751 112620.9028 0.000001117644 23.25000 112797.9543 112678.2237 112554.2436 0.000001125809 23.37500 113055.7226 112610.3471 112481.9613 0.000001119456 23.50000 113222.1218 112547.9151 112415.1767 0.000001123076 23.62500 113245.5959 112480.7441 112342.7593 0.000001129062 23.75000 113024.7203 112418.8587 112275.8508 0.000001137165 23.87500 112667.64 112352.1759 112203.3002 0.000001147522 24.00000 113565.7898 112291.004 112136.2695 0.000001130814 24.12500 112734.4978 112225.2019 112063.5874 0.000001144946 24.25000 112565.9606 112164.9587 111996.4361 0.000001152511 24.37500 112831.1511 112100.3156 111923.6242 0.000001150193 24.50000 113076.9192 112041.3042 111856.3539 0.000001140746 24.62500 112733.6981 111978.2031 111783.4139 0.000001153607 24.75000 112936.8455 111920.8416 111716.0263 0.000001146862 24.87500 112270.8519 111859.8215 111642.9601 0.00000115596 25.00000 112078.897 111804.706 111575.4567 0.000001159672 25.12500 111559.8768 111746.5467 111502.266 0.000001170384 25.25000 112329.2978 111694.552 111434.6485 0.000001154175 25.37500 111855.0118 111640.6838 111361.335 0.000001158822 25.50000 111641.5549 111593.1377 111293.605 0.000001156494 25.62500 111880.6119 111544.8202 111220.1705 0.000001145074 25.75000 111293.4856 111503.8105 111152.3296 0.000001149824 25.87500 111571.4387 111464.2006 111078.7759 0.000001133967 26.00000 111591.7087 111433.1733 111010.8257 0.000001130382 26.12500 112198.0157 111407.1665 110937.1545 0.000001114944 26.25000 111752.0319 111392.1316 110869.0966 0.000001119878 26.37500 111592.2798 111388.5486 110795.3096 0.000001116535 26.50000 111112.582 111400.7346 110727.1458 0.000001120284 26.62500 112053.5189 111436.7502 110653.2448 0.000001105695 26.75000 111494.2749 111499.0555 110584.9765 0.000001128404 26.87500 111931.2261 111611.6191 110510.9632 0.000001126997 27.00000 112449.3475 111776.4616 110442.5921 0.000001120107 27.12500 111933.744 112057.6707 110368.4684 0.000001129997 27.25000 113092.4742 112478.3345 110299.9961 0.000001110809 27.37500 115610.0238 113309.5904 110225.7637 0.000001072226 27.50000 120539.2568 114970.3798 110157.1918 0.000000997499 27.62500 129020.9182 119209.471 110082.8523 0.000000878013 27.75000 141457.2613 127247.4153 110014.1825 0.000000733934 27.87500 156653.5195 140616.4056 109939.7378 0.000000610061 28.00000 165216.2743 150871.2116 109870.9717 0.000000558713 28.12500 155705.0183 146705.1348 109796.4235 0.000000630491 28.25000 141099.4025 133829.1454 109727.5627 0.000000773536 28.37500 130235.7979 122274.6135 109652.9128 0.000000897976 28.50000 122779.8896 116302.4026 109583.9588 0.000001019975 28.62500 115382.6558 113333.1874 109509.2089 0.000001157124 28.75000 111889.6724 112089.2561 109440.1635 0.000001241213 28.87500 111805.7722 111356.7635 109365.3154 0.000001245257 29.00000 111425.7682 110928.6715 109296.1801 0.000001272542 29.12500 111278.9498 110602.4771 109221.2355 0.000001269899 29.25000 111365.7607 110346.9929 109152.0119 0.000001259225 29.37500 111537.0166 110079.6029 109076.9726 0.000001269125 29.50000 111480.7104 109863.3006 109007.6625 0.000001267787 29.62500 111544.9055 109670.9139 108932.5302 0.00000126893 29.75000 110918.016 109524.2323 108863.135 0.000001277025 29.87500 110913.3793 109388.2916 108787.9115 0.000001281837 30.00000 110367.1706 109275.1906 108718.4329 0.000001269109 30.12500 110204.4173 109162.6576 108643.12 0.000001272692 30.25000 110072.851 109065.8111 108573.5596 0.000001279832 30.37500 111104.3431 108966.9155 108498.1589 0.000001236286 30.50000 110199.2371 108880.1589 108428.5184 0.000001231859 30.62500 110429.6728 108790.2327 108353.0318 0.00000122264 30.75000 110061.8771 108710.3953 108283.3128 0.000001225245 30.87500 110525.983 108626.8549 108207.7419 0.000001203812 31.00000 109938.7288 108552.1245 108137.946 0.000001190369 31.12500 109855.9007 108473.4764 108062.2927 0.000001200501 31.25000 109859.683 108402.917 107992.4214 0.00000119922 31.37500 109990.1155 108328.302 107916.6874 0.000001202328 31.50000 109498.1566 108261.1289 107846.7424 0.00000121432 31.62500 110223.944 108190.1453 107770.9295 0.000001191389 31.75000 109230.4968 108126.2602 107700.9125 0.00000118795 31.87500 109699.9259 108058.86 107625.0223 0.000001177913 32.00000 109617.257 107998.3938 107554.9348 0.000001197072 32.12500 109315.9998 107934.9474 107478.9692 0.000001178821 32.25000 108889.5009 107878.6244 107408.8129 0.00000117213 32.37500 109398.2092 107820.4502 107332.7736 0.00000116787 32.50000 109042.937 107770.8659 107262.5501 0.000001181568 32.62500 109059.0223 107725.8658 107186.4389 0.000001194038 32.75000 109245.248 107700.1135 107116.1498 0.00000121673 32.87500 109014.8215 107698.5142 107039.9683 0.000001235762 33.00000 108510.21 107716.7944 106969.6152 0.000001274171 33.12500 108518.0173 107712.7658 106893.3654 0.000001297516 33.25000 108593.5493 107639.9089 106822.9499 0.000001323938 33.37500 108676.4558 107531.1809 106746.6334 0.000001349141 33.50000 108307.1637 107449.5063 106676.1572 0.000001364301 33.62500 107803.1521 107390.4789 106599.7757 0.000001389391 33.75000 107958.1796 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0.000002631524 109.87500 77115.9705 76168.2432 72036.545 0.000002683089 110.00000 76573.5893 75591.64 72023.4611 0.000002699278 110.12500 76043.5364 75356.4879 72009.5227 0.000002728886 110.25000 76574.6828 75449.6363 71996.8747 0.000002690021 110.37500 77019.9238 75810.8932 71983.4094 0.000002648356 110.50000 76790.2942 76296.2756 71971.1988 0.000002679271 110.62500 77217.818 76851.84 71958.2083 0.000002647399 110.75000 77870.17 77237.2469 71946.4369 0.000002622303 110.87500 78249.8856 77371.8918 71933.9229 0.000002616785 111.00000 78714.7258 77219.3928 71922.5922 0.000002597307 111.12500 78264.8952 76851.2366 71910.5565 0.000002604435 111.25000 77610.5393 76417.6776 71899.6681 0.000002618716 111.37500 77743.3362 75919.8885 71888.1126 0.000002602543 111.50000 77002.3072 75504.3391 71877.6681 0.000002618641 111.62500 77344.3397 75192.8864 71866.5943 0.000002569678 111.75000 77313.4397 75104.7472 71856.5954 0.000002558236 111.87500 77311.8821 75276.684 71846.0053 0.000002539365 112.00000 77547.4514 75701.5646 71836.4535 0.000002528542 112.12500 78801.3901 76436.218 71826.3487 0.000002491848 112.25000 79238.7976 77312.1091 71817.2457 0.00000250387 112.37500 80237.137 78345.5466 71807.628 0.000002507173 112.50000 80251.5245 79180.4317 71798.9754 0.000002535129 112.62500 80437.6002 79670.4768 71789.8465 0.000002552063 112.75000 79246.3885 79553.7695 71781.646 0.000002650292 112.87500 78023.9888 78855.7299 71773.0077 0.000002745048 113.00000 77420.2204 77911.8504 71765.2608 0.000002766936 113.12500 76244.3936 76834.4171 71757.1148 0.000002827756 113.25000 75837.3979 75956.3439 71749.8232 0.000002836551 113.37500 74885.4851 75235.8898 71742.1713 0.000002857687 113.50000 74734.7453 74826.8016 71735.3366 0.000002846391 113.62500 74595.0338 74669.6482 71728.1805 0.000002832642 113.75000 74538.7998 74770.8053 71721.8043 0.00000283009 113.87500 73768.0468 75103.8298 71715.1458 0.000002874747 114.00000 74111.6344 75557.6688 71709.2298 0.000002870529 114.12500 74201.3835 76115.8705 71703.0706 0.000002854596 114.25000 74054.1671 76582.9357 71697.6163 0.000002844754 114.37500 74279.7747 76885.6148 71691.9582 0.000002812462 114.50000 74072.1789 76856.4668 71686.9673 0.000002825497 114.62500 73925.7755 76468.3821 71681.812 0.000002831545 114.75000 73905.3007 75882.6278 71677.2861 0.000002818624 114.87500 73592.2911 75158.0558 71672.6354 0.000002834475 115.00000 73522.5818 74513.539 71668.5761 0.000002844536 115.12500 73231.0071 73908.7729 71664.4318 0.000002863047 115.25000 73524.5594 73461.3972 71660.8406 0.000002840615 115.37500 73288.3383 73098.1443 71657.2044 0.000002862495 115.50000 73167.2035 72862.1782 71654.0831 0.000002906957 115.62500 72415.3668 72693.6467 71650.9568 0.000002966429 115.75000 73039.1065 72600.6655 71648.3069 0.000002939651 115.87500 72591.6979 72553.255 71645.6922 0.000002990807 116.00000 72639.3491 72552.2792 71643.5153 0.000002981136 116.12500 72535.2638 72597.6906 71641.414 0.000002994296 116.25000 72681.5571 72687.7086 71639.7118 0.00000297528 116.37500 73219.2087 72845.9246 71638.1256 0.00000294099 116.50000 72946.3782 73054.7198 71636.8998 0.000002946349 116.62500 73100.6332 73350.506 71635.8304 0.000002919441 116.75000 73591.1912 73679.295 71635.0825 0.000002880789 116.87500 73321.6976 74069.3399 71634.5317 0.000002920611 117.00000 74278.2737 74415.1253 71634.2633 0.000002859904 117.12500 74018.5205 74697.1093 71634.2329 0.000002882625 117.25000 75031.7631 74797.158 71634.4457 0.000002819846 117.37500 74541.4797 74694.2574 71634.9374 0.000002894911 117.50000 74573.3292 74439.845 71635.6329 0.000002907226 117.62500 74232.6245 74075.0532 71636.6486 0.000002938114 117.75000 74181.9604 73725.457 71637.8285 0.000002935959 117.87500 73566.208 73383.5913 71639.3697 0.000002973896 118.00000 73340.9031 73126.5084 71641.0356 0.000002980065 118.12500 73326.8463 72922.3721 71643.1043 0.000002963078 118.25000 73068.8335 72803.6492 71645.2578 0.000002968534 118.37500 72550.0692 72747.6856 71647.8556 0.000002995815 118.50000 72550.4757 72761.4169 71650.4983 0.000002998838 118.62500 72830.7182 72850.117 71653.627 0.000002973522 118.75000 73127.9159 73008.7197 71656.7606 0.000002972744 118.87500 73433.2882 73278.8641 71660.4219 0.000002944874 119.00000 74793.0939 73634.5166 71664.048 0.00000284744 119.12500 74974.2344 74148.3457 71668.2437 0.000002837219 119.25000 76220.5518 74743.1233 71672.3639 0.000002743546 119.37500 76540.369 75499.609 71677.0957 0.0000027397 119.50000 77943.7213 76256.9075 71681.7116 0.000002664675 119.62500 78182.147 77047.8257 71686.9813 0.000002649689 119.75000 78714.3618 77622.4225 71692.0946 0.000002613993 119.87500 78880.51 77916.4166 71697.9039 0.000002591433 120.00000 78807.2597 77802.6477 71703.5161 0.000002577621 120.12500 77864.9813 77310.0608 71709.8669 0.000002615024 120.25000 78082.3663 76647.9317 71715.9796 0.000002564585 120.37500 76195.1438 75860.6875 71722.8736 0.000002603669 120.50000 75912.3054 75169.2598 71729.4885 0.000002567523 120.62500 74958.1152 74523.4608 71736.9273 0.000002554438 120.75000 74729.9773 74050.3714 71744.046 0.000002567008 120.87500 74582.8637 73679.0708 71752.0315 0.000002530201 121.00000 74909.2301 73461.7456 71759.6556 0.000002435251 121.12500 74278.7121 73352.6347 71768.1895 0.000002478995 121.25000 74070.276 73361.8191 71776.3207 0.000002528011 121.37500 74465.5338 73490.0812 71785.4047 0.000002589329 121.50000 74283.4714 73723.3936 71794.0446 0.000002635253 121.62500 75223.6734 74111.0731 71803.6805 0.000002594774 121.75000 75923.5352 74601.3002 71812.8306 0.00000254799 121.87500 75929.7614 75275.021 71823.0203 0.000002574166 122.00000 76489.6061 76011.6736 71832.6822 0.000002643982 122.12500 76565.6772 76887.2629 71843.4273 0.000002631676 122.25000 76907.5717 77689.6738 71853.6028 0.000002610535 122.37500 76836.0002 78419.5692 71864.905 0.000002579334 122.50000 77446.3988 78819.8336 71875.5956 0.000002537681 122.62500 77354.7055 78838.1032 71887.4567 0.00000256023 122.75000 76925.875 78473.5601 71898.6641 0.000002615144 122.87500 76366.4965 77786.228 71911.0859 0.000002663529 123.00000 75821.6371 77023.9848 71922.8116 0.000002697081 123.12500 75343.3637 76187.7756 71935.7958 0.000002754411 123.25000 75920.0289 75480.006 71948.0415 0.000002699254 123.37500 74996.0145 74827.3633 71961.59 0.000002770561 123.50000 75534.3602 74345.381 71974.3572 0.000002730879 123.62500 74718.4787 73949.6892 71988.4716 0.000002755434 123.75000 75079.1742 73684.5308 72001.762 0.000002719927 123.87500 74912.8385 73479.8056 72016.4441 0.000002712148 124.00000 74192.431 73343.6183 72030.2594 0.000002744085 124.12500 74157.5585 73233.2703 72045.5109 0.000002739321 124.25000 73883.5178 73155.003 72059.8526 0.00000276711 124.37500 73684.2631 73089.7492 72075.6753 0.000002763185 124.50000 73914.1604 73044.7806 72090.5451 0.000002755429 124.62500 73531.8273 73010.7296 72106.9408 0.000002790389 124.75000 73642.833 72991.625 72122.3402 0.000002772412 124.87500 73739.5335 72983.1673 72139.3106 0.000002753974 125.00000 73989.8167 72985.7254 72155.2413 0.00000273675 125.12500 73589.1721 72998.737 72172.7881 0.000002742909 125.25000 73883.5233 73019.4006 72189.2518 0.000002714755 125.37500 73322.3286 73050.4502 72207.3768 0.000002755421 125.50000 74147.578 73086.6885 72224.375 0.000002656551 125.62500 74088.4712 73133.9515 72243.0799 0.000002668296 125.75000 73844.2939 73184.7888 72260.6143 0.000002693503 125.87500 74010.1861 73248.3879 72279.9009 0.000002657007 126.00000 74024.7768 73315.1207 72297.9731 0.000002637657 126.12500 74153.8786 73396.6876 72317.8432 0.000002639189 126.25000 74091.505 73481.2514 72336.4547 0.00000263392 126.37500 73593.4924 73584.0861 72356.91 0.000002656415 126.50000 73944.0685 73691.1806 72376.0625 0.000002653927 126.62500 73923.8766 73824.1634 72397.1048 0.000002637341 126.75000 73624.9992 73968.7455 72416.7999 0.00000265246 126.87500 74310.3252 74160.1968 72438.4309 0.000002616045 127.00000 74418.4392 74383.5552 72458.6703 0.000002621724 127.12500 74537.7115 74697.2462 72480.8918 0.00000260171 127.25000 74998.5212 75076.313 72501.677 0.000002565879 127.37500 75496.2698 75613.4047 72524.4907 0.000002566204 127.50000 76407.5478 76253.3487 72545.8234 0.000002520286 127.62500 76785.2617 77130.3818 72569.231 0.000002510201 127.75000 77450.5816 78126.8884 72591.1128 0.000002482201 127.87500 77753.0554 79413.3635 72615.1162 0.000002462144 128.00000 78795.1097 80775.7254 72637.5487 0.000002433928 128.12500 79195.5942 82391.2918 72662.1496 0.000002422528 128.25000 80866.855 83929.1328 72685.1344 0.000002340099 128.37500 81710.5232 85508.591 72710.3345 0.000002305786 128.50000 82533.9937 86742.9345 72733.8733 0.000002266125 128.62500 83091.2663 87716.0818 72759.6743 0.000002217282 128.75000 84381.0423 88260.7901 72783.7687 0.000002156628 128.87500 85617.7198 88559.5758 72810.1724 0.000002112939 129.00000 86784.9285 88708.6466 72834.824 0.000002056255 129.12500 88153.565 88909.8545 72861.8322 0.000001997218 129.25000 90583.2037 89277.5636 72887.0426 0.000001898974 129.37500 92274.1389 89985.9796 72914.6571 0.000001820814 129.50000 94576.9666 90961.1534 72940.4278 0.000001732155 129.62500 96622.2661 92328.9206 72968.6503 0.000001676941 129.75000 97238.8851 93802.0572 72994.9831 0.000001667999 129.87500 99267.1972 95527.0295 73023.8153 0.000001592535 130.00000 100784.9975 97138.1008 73050.7117 0.000001568886 130.12500 102022.1755 98736.356 73080.1555 0.000001538386 130.25000 102782.0846 99842.0507 73107.6172 0.000001526303 130.37500 102403.4691 100321.8952 73137.6742 0.000001554834 130.50000 102926.0658 99879.3854 73165.7027 0.000001547164 130.62500 99831.6515 98406.7307 73196.3747 0.000001627159 130.75000 97482.6506 96313.96 73224.9718 0.000001698171 130.87500 95670.7538 93577.5457 73256.2606 0.000001751081 131.00000 92375.0963 90898.8079 73285.4277 0.00000184283 131.12500 89164.2523 88062.7552 73317.335 0.000001940077 131.25000 86318.9997 85643.0746 73347.0739 0.000002017144 131.37500 84306.2979 83328.4708 73379.6014 0.000002068486 131.50000 82483.9859 81514.5148 73409.9137 0.000002097801 131.62500 81600.6049 79903.6274 73443.0632 0.000002122583 131.75000 79379.2712 78721.5062 73473.9505 0.000002196886 131.87500 78674.7928 77728.4633 73507.7238 0.00000220723 132.00000 77980.8127 77031.9618 73539.1876 0.000002214142 132.12500 77219.2186 76465.739 73573.5864 0.000002229244 132.25000 76484.2613 76076.4797 73605.6285 0.000002290268 132.37500 76691.4352 75761.9525 73640.6546 0.000002254338 132.50000 76512.4765 75544.2462 73673.2764 0.000002261749 132.62500 75761.1944 75365.1821 73708.9315 0.000002312664 132.75000 75595.5893 75238.1055 73742.1348 0.000002333821 132.87500 75797.8219 75130.7078 73778.4207 0.000002322757 133.00000 75805.964 75052.5763 73812.2071 0.000002354601 133.12500 75365.333 74985.3522 73849.1255 0.000002409783 133.25000 75255.4089 74936.0413 73883.4965 0.000002425159 133.37500 75899.4829 74893.7868 73921.0492 0.000002419001 133.50000 75500.7198 74863.3636 73956.0065 0.000002487379 133.62500 76011.5471 74838.2531 73994.1952 0.00000247184 133.75000 75901.158 74821.3184 74029.7405 0.000002491686 133.87500 75777.0761 74808.7893 74068.567 0.000002525877 134.00000 76459.5314 74802.029 74104.7018 0.000002140325 134.12500 76292.836 74799.2532 74144.1678 0.000001835326 134.25000 76025.1023 74800.4288 74180.8937 0.000001534383 134.37500 76731.9059 74805.3157 74221.001 0.00000125496 134.50000 76169.3031 74812.8265 74258.3198 0.000000978667 134.62500 76714.5106 74823.8903 74299.0701 0.000000659785 134.75000 75839.6243 74836.5541 74336.9832 0.000000350175 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing 1 0 1 14.6521 8.8289 -180 4.86953 2 0 0 0.1264 0.0602 -180 4.68148 0 1 1 0.1132 0.0466 0 4.14992 1 1 1 10.7783 8.1761 180 3.79395 2 1 0 55.7105 41.1097 0 3.70297 2 0 1 0.0308 0.0311 0 3.61803 2 1 1 28.6789 35.2691 180 3.10544 0 2 0 66.0281 52.2295 180 3.02609 0 0 2 31.6997 29.3496 180 2.85063 3 0 1 0.348 0.134 0 2.73763 1 0 2 5.1861 1.8918 0 2.72704 1 2 1 8.4798 7.892 0 2.57023 2 2 0 0.0453 0.0538 0 2.54138 3 1 1 0.6247 0.4218 -180 2.49432 1 1 2 4.6002 2.9929 0 2.4863 2 0 2 0.0169 0.0116 0 2.43477 4 0 0 19.0779 11.0983 0 2.34074 2 2 1 0.0676 0.0278 180 2.32121 2 1 2 6.5346 3.9611 0 2.25883 4 1 0 0.0921 0.0617 0 2.18315 4 0 1 26.2861 16.8947 0 2.16534 3 0 2 0.6362 0.7863 180 2.1048 0 2 2 16.4261 26.2353 0 2.07496 4 1 1 0.0533 0.0477 0 2.03878 3 2 1 0.1667 0.1198 180 2.03014 1 2 2 2.3252 1.691 180 2.02581 3 1 2 1.7426 1.6844 0 1.98801 0 3 1 0.0975 0.0373 -180 1.90184 2 2 2 0.0247 0.0104 -180 1.89698 1 3 1 6.8741 6.533 0 1.86378 1 0 3 0.1477 0.1423 0 1.86244 2 3 0 32.538 32.8483 -180 1.85269 4 2 0 9.8196 9.9206 180 1.85148 0 1 3 0.0165 0.0101 0 1.81313 4 0 2 35.2205 19.6968 180 1.80901 1 1 3 0.0609 0.0561 -180 1.78007 5 0 1 3.9226 3.6727 0 1.77908 2 3 1 24.5279 28.1814 0 1.76199 4 2 1 13.0232 15.102 -180 1.76095 2 0 3 0.012 0.0139 0 1.76086 4 1 2 0.0456 0.0291 180 1.73324 3 2 2 1.3224 0.7029 0 1.72792 5 1 1 8.1309 5.1769 0 1.70687 2 1 3 19.1914 10.182 0 1.69076 3 3 1 0.5048 0.337 0 1.62406 3 0 3 9.7258 6.6325 -180 1.62318 1 3 2 3.4497 2.3914 -180 1.62184 1 2 3 0.227 0.1272 -180 1.58611 3 1 3 4.0143 4.2419 0 1.56777 5 0 2 10.0299 9.4625 -180 1.56511 6 0 0 0.1329 0.0981 180 1.56049 2 3 2 5.0546 3.1651 180 1.55343 4 2 2 27.968 17.6068 0 1.55272 5 2 1 2.6091 3.283 -180 1.53367 4 3 0 0.0392 0.0493 180 1.52815 2 2 3 0.0114 0.0124 -180 1.52195 5 1 2 12.694 12.1447 180 1.51526 0 4 0 39.0301 37.305 0 1.51305 6 1 0 7.6492 7.388 0 1.51107 6 0 1 0.0783 0.0837 0 1.50513 4 3 1 0.041 0.0381 180 1.47605 4 0 3 33.4177 31.0742 0 1.47538 6 1 1 6.6128 5.3652 180 1.46064 3 3 2 1.7789 1.3459 -180 1.45643 1 4 1 6.278 5.6369 -180 1.4449 2 4 0 0.0364 0.0384 -180 1.43972 4 1 3 0.3999 0.5324 0 1.43341 3 2 3 4.1993 5.9287 0 1.43039 0 0 4 0.0487 0.0572 180 1.42532 1 0 4 8.8721 8.7295 0 1.40908 2 4 1 0.0242 0.0199 0 1.3959 5 2 2 10.4333 8.4584 0 1.39018 6 2 0 0.1106 0.0877 0 1.38694 0 3 3 0.0109 0.0081 -180 1.38331 1 1 4 11.2953 10.8285 0 1.37238 6 0 2 0.4155 0.3613 -180 1.36882 1 3 3 0.0526 0.0448 0 1.36845 2 0 4 1.22 0.7967 0 1.36352 6 2 1 0.0928 0.0748 -180 1.34764 4 3 2 0.0276 0.0232 0 1.34683 0 4 2 17.1811 18.7386 180 1.33646 6 1 2 0.6435 0.6773 0 1.3351 5 3 1 4.0333 4.1366 180 1.33434 5 0 3 0.0167 0.0168 180 1.33385 2 1 4 11.3027 10.204 180 1.33018 2 3 3 9.2678 8.1358 180 1.3266 4 2 3 31.6908 27.7769 180 1.32616 3 4 1 0.0987 0.0856 0 1.32425 1 4 2 1.4125 1.2078 0 1.32305 loop_ _restr_rigid_body_id _restr_rigid_body_atom_site_label _restr_rigid_body_site_symmetry _restr_rigid_body_class_id 1 C1 1_555 1 2 C2 1_555 1 3 C3 1_555 1 4 C4 1_555 1 5 H5 1_555 1 6 H6 1_555 1 loop_ _restr_rigid_body_class_class_id _restr_rigid_body_class_details 1 ; Vector rigid body with 6 atoms Site symmetry @ origin: 1, multiplicity: 4 No. Type vx vy vz 0 C 0.1161 1.5753 -1.1706 1 C 0.0452 0.6138 -0.4561 2 C -0.0453 -0.6138 0.4561 3 C -0.1161 -1.5753 1.1706 4 H -0.1790 -2.4285 1.8046 5 H 0.1790 2.4285 -1.8046 Location: names : Pos x Pos y Pos z Ori a Ori i Ori j Ori k Frac values: 0.12800 0.75000 0.49397 0.84375 -0.26869 -0.05503 -0.46137 1.00000 esds : 0.00128 0.00222 Thermal motion: names : Uiso values: 0.02602 esds : 0.00175 ; loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Saulius Gra\