#------------------------------------------------------------------------------ #$Date: 2026-08-17 00:22:08 +0100 (Mon, 17 Aug 2026) $ #$Revision: 306716 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577469.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_1577469 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 9.378(5) _cell_length_b 6.1622(31) _cell_length_c 5.7605(27) _cell_measurement_temperature 165 _cell_volume 332.9(3) _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 165 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 2.413 _diffrn_source_power 0.00 _exptl_crystal_density_diffrn 0.9988 _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 2023-03-11T04:26:36 _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 2025-09-30T20:42 _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 4 terms: 92006.254, -22409.941, 6787.446, 2061.987, ; _pd_proc_ls_pref_orient_corr ; March-Dollase correction (Dollase, 1986): [010] refined to 0.8598(79). ; _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 312.340, 99.514, 136.121, 27.0(10), 0.000, 0.023, ; _pd_proc_ls_prof_R_factor 0.02025 _pd_proc_ls_prof_wR_expected 0.00798 _pd_proc_ls_prof_wR_factor 0.03082 _pd_spec_mount_mode transmission _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 3.886 _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_R_Fsqd_factor 0.21154 _refine_ls_shift/su_max 0.3649 _refine_ls_wR_factor_obs 0.03082 _reflns_d_resolution_high 1.308 _reflns_d_resolution_low 4.908 _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 91 _cod_data_source_file fc5083sup1_ED.cif _cod_data_source_block Rietveld+RB_NPD165K _cod_original_cell_volume 332.9(4) _cod_database_code 1577469 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 0.24850 0.75000 0.21680 1.0000 Uiso 0.0513 4 C2 C 0.17399 0.75000 0.38615 1.0000 Uiso 0.0513 4 C3 C 0.07886 0.75000 0.60236 1.0000 Uiso 0.0513 4 C4 C 0.00434 0.75000 0.77172 1.0000 Uiso 0.0513 4 H5 H -0.06177 0.75000 0.92199 1.0000 Uiso 0.0513 4 H6 H 0.31462 0.75000 0.06652 1.0000 Uiso 0.0513 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 1.20002 1_555 1_555 yes C1 H6 1.06483 1_555 1_555 yes C2 C1 1.20002 1_555 1_555 yes C2 C3 1.53207 1_555 1_555 yes C3 C2 1.53207 1_555 1_555 yes C3 C4 1.20002 1_555 1_555 yes C4 C3 1.20002 1_555 1_555 yes C4 H5 1.06483 1_555 1_555 yes H5 C4 1.06483 1_555 1_555 yes H6 C1 1.06483 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 119993.2595 119191.835 119141.6545 0.000000134061 17.12500 118700.5683 119125.1301 119073.146 0.000000253507 17.25000 119246.0559 119062.5139 119009.8111 0.000000365784 17.37500 119424.9085 118994.5963 118941.0946 0.000000468295 17.50000 118932.5049 118931.8272 118877.5687 0.000000575986 17.62500 119348.0023 118863.7472 118808.6463 0.000000680172 17.75000 118656.3167 118800.8301 118744.9311 0.000000811839 17.87500 118931.267 118732.5919 118675.8047 0.000000939094 18.00000 119545.318 118669.5322 118611.9022 0.000000918266 18.12500 118484.6246 118601.1425 118542.5737 0.00000094105 18.25000 118656.3453 118537.9459 118478.4856 0.000000944339 18.37500 118868.8961 118469.4112 118408.957 0.000000938838 18.50000 119276.1302 118406.0839 118344.6851 0.000000933211 18.62500 118532.4272 118337.4113 118274.9585 0.000000949978 18.75000 118132.7434 118274.21 118210.5047 0.000000962831 18.87500 118390.9165 118205.4402 118140.5819 0.0000009654 19.00000 118179.2067 118141.8744 118075.948 0.000000982043 19.12500 118518.4879 118072.9516 118005.831 0.000000982118 19.25000 118528.3907 118009.2776 117941.0188 0.000000988567 19.37500 117891.7148 117940.2425 117870.7097 0.000001010906 19.50000 117568.6858 117876.4693 117805.7209 0.000001014813 19.62500 118111.019 117807.3322 117735.2216 0.000001014035 19.75000 117393.758 117743.4702 117670.0582 0.000001021434 19.87500 117382.0892 117674.2435 117599.3706 0.000001016142 20.00000 117060.5502 117610.304 117534.0344 0.000001009853 20.12500 117493.4054 117540.9993 117463.1605 0.000000991853 20.25000 117733.1234 117476.9953 117397.6532 0.000000975333 20.37500 117885.465 117407.6285 117326.5951 0.00000096489 20.50000 117240.4568 117343.5746 117260.9186 0.00000097489 20.62500 117098.3083 117274.1628 117189.6781 0.000000966148 20.75000 116884.0777 117210.0761 117123.8342 0.000000960512 20.87500 116916.158 117140.6389 117052.4134 0.000000957822 21.00000 117377.8889 117076.539 116986.4039 0.000000943948 21.12500 117230.9722 117007.0994 116914.8047 0.000000951884 21.25000 117190.8952 116943.0092 116848.6314 0.000000945738 21.37500 117125.3789 116873.5942 116776.8558 0.000000946939 21.50000 117045.0915 116809.5407 116710.5206 0.000000936819 21.62500 117195.2387 116740.1821 116638.5705 0.00000094235 21.75000 116587.7869 116676.1974 116572.0752 0.000000955506 21.87500 116843.2342 116606.933 116499.9526 0.000000961266 22.00000 115999.7722 116543.0558 116433.299 0.00000097923 22.12500 115972.0213 116474.0788 116361.006 0.000000988204 22.25000 115749.2469 116410.3561 116294.1959 0.000001008575 22.37500 116142.9462 116341.429 116221.7343 0.000001024497 22.50000 116156.8902 116277.9173 116154.7695 0.000001041117 22.62500 115672.3274 116209.2549 116082.1413 0.000001058048 22.75000 115816.2593 116146.0249 116015.0237 0.000001053816 22.87500 115837.008 116077.713 115942.2309 0.000001060175 23.00000 115353.2131 116014.8533 115874.9623 0.000001081085 23.12500 115460.2819 115946.9999 115802.0069 0.000001083509 23.25000 115788.2288 115884.6232 115734.589 0.000001079711 23.37500 115296.9561 115817.3667 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114859.4137 114457.8223 0.000001113717 25.62500 114078.1871 114823.6517 114383.3489 0.000001112825 25.75000 114359.2507 114796.8358 114314.539 0.000001096059 25.87500 114114.1545 114776.2606 114239.9248 0.000001093362 26.00000 113823.2658 114767.6815 114170.9856 0.000001093495 26.12500 114131.9746 114771.8988 114096.2324 0.000001081854 26.25000 114072.8863 114792.7714 114027.1659 0.000001077502 26.37500 113347.1574 114840.1994 113952.2756 0.000001084577 26.50000 113250.957 114915.3223 113883.0835 0.00000107715 26.62500 113423.9459 115044.8129 113808.0582 0.000001074294 26.75000 113652.5753 115228.6133 113738.7424 0.000001088704 26.87500 114326.5138 115534.189 113663.584 0.000001083086 27.00000 115165.1431 115978.3658 113594.1463 0.000001066889 27.12500 116821.8175 116813.8869 113518.8568 0.000001041983 27.25000 120841.2484 118371.0666 113449.2989 0.000000983719 27.37500 126398.7195 122149.4304 113373.8803 0.00000091406 27.50000 137056.2556 129316.4008 113304.2042 0.000000791142 27.62500 150032.6184 142022.5624 113228.6584 0.000000667871 27.75000 163893.3065 154398.5033 113158.8658 0.00000055964 27.87500 167473.6371 155482.4124 113083.1948 0.000000532012 28.00000 161367.068 143695.3948 113013.2875 0.000000570242 28.12500 143050.9543 130327.4909 112937.4933 0.000000730446 28.25000 126818.8667 122417.885 112867.4732 0.000000937869 28.37500 117111.4723 118080.6254 112791.5577 0.000001085902 28.50000 113933.3281 116219.6822 112721.4266 0.00000116285 28.62500 112778.2671 115167.8931 112645.3919 0.000001190116 28.75000 112793.2296 114563.3775 112575.1516 0.000001209136 28.87500 113160.23 114101.4431 112498.9995 0.000001210597 29.00000 112993.0026 113782.6801 112428.6518 0.00000122412 29.12500 112908.4863 113510.4844 112352.3844 0.000001231819 29.25000 113504.7654 113297.7869 112281.9312 0.000001209977 29.37500 112828.0423 113094.6175 112205.5504 0.000001234584 29.50000 112645.6293 112931.2262 112134.9934 0.000001238153 29.62500 112583.2242 112776.8404 112058.5012 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0.000000528892 36.00000 184660.5254 170198.6302 108250.818 0.000000488104 36.12500 169126.9862 161581.4955 108172.1209 0.000000586869 36.25000 152580.4284 146533.1338 108099.4504 0.00000071197 36.37500 135615.7193 135081.9132 108020.6952 0.000000881698 36.50000 129443.6693 132281.3723 107947.9719 0.00000095893 36.62500 140547.1452 139245.2852 107869.1604 0.000000812326 36.75000 170109.7994 157585.6769 107796.3861 0.000000560827 36.87500 213219.0232 192047.7347 107717.5203 0.000000361764 37.00000 256519.5731 228877.6862 107644.6968 0.000000253987 37.12500 255464.417 241988.0421 107565.7788 0.000000256265 37.25000 227394.0961 214075.8237 107492.9079 0.000000312289 37.37500 194866.5891 172914.8676 107413.9396 0.000000415309 37.50000 150500.0989 145001.3755 107341.0231 0.000000685816 37.62500 125302.4495 128043.6357 107262.0064 0.000000966404 37.75000 115860.5938 120446.0483 107189.0463 0.000001120682 37.87500 112636.1123 116361.1862 107109.9832 0.000001173421 38.00000 111913.4179 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109.50000 81261.2806 79834.5984 74851.406 0.000002478833 109.62500 82103.6572 80558.5642 74840.4591 0.000002439463 109.75000 83067.644 81208.8275 74830.5945 0.000002378322 109.87500 83418.2072 81731.3582 74820.1686 0.000002349038 110.00000 83656.4421 81898.3128 74810.7858 0.000002319391 110.12500 83381.5749 81707.5799 74800.883 0.000002337351 110.25000 82986.275 81285.3631 74791.9839 0.000002351016 110.37500 82291.5462 80667.4231 74782.606 0.000002376309 110.50000 81334.7754 79985.2836 74774.1925 0.000002437104 110.62500 80401.7263 79161.7036 74765.3416 0.00000248228 110.75000 79403.3505 78394.511 74757.4155 0.000002534246 110.87500 77933.1731 77640.3031 74749.0935 0.000002634754 111.00000 77145.0464 77058.699 74741.6565 0.000002696485 111.12500 76852.0177 76564.7379 74733.8654 0.000002683078 111.25000 76353.1598 76226.2159 74726.9194 0.000002684308 111.37500 76610.1419 75969.0209 74719.6612 0.000002660445 111.50000 76025.2119 75815.9116 74713.208 0.000002639871 111.62500 76025.7305 75726.4437 74706.4847 0.000002627635 111.75000 76326.3639 75706.6885 74700.5261 0.000002596125 111.87500 75406.7066 75751.5578 74694.3396 0.000002617193 112.00000 75791.8959 75856.9073 74688.8774 0.000002592604 112.12500 76055.2418 76044.2525 74683.2297 0.000002613872 112.25000 75989.2314 76284.3454 74678.2658 0.000002663385 112.37500 76609.7909 76605.9827 74673.1588 0.000002675269 112.50000 76676.0909 76933.2131 74668.695 0.000002708798 112.62500 76109.7577 77263.9966 74664.1308 0.000002786775 112.75000 76387.9769 77471.0836 74660.1688 0.000002801384 112.87500 76800.4493 77506.3621 74656.1493 0.00000279253 113.00000 76590.0807 77345.5035 74652.6911 0.000002797072 113.12500 76450.5202 77021.3208 74649.2182 0.000002795029 113.25000 77045.6418 76664.0812 74646.2655 0.000002757843 113.37500 76913.6154 76284.6347 74643.3413 0.000002723128 113.50000 76572.6571 75977.7189 74640.896 0.000002718659 113.62500 76381.4525 75709.6656 74638.5224 0.00000270421 113.75000 76050.7331 75523.889 74636.5862 0.000002725574 113.87500 75672.875 75383.0503 74634.7652 0.000002754211 114.00000 75473.755 75299.7603 74633.34 0.000002774136 114.12500 75240.523 75250.4661 74632.0735 0.000002780482 114.25000 75950.3553 75236.8047 74631.1611 0.000002728447 114.37500 75681.3533 75254.1043 74630.4512 0.000002733574 114.50000 75039.2129 75301.1624 74630.0534 0.000002751179 114.62500 75272.5676 75390.1238 74629.902 0.000002760646 114.75000 75205.3399 75511.5934 74630.0206 0.000002765074 114.87500 75509.9706 75688.1787 74630.4297 0.00000271696 115.00000 75956.5607 75889.7444 74631.0666 0.000002680665 115.12500 75852.2658 76137.0618 74632.038 0.000002702085 115.25000 75612.1298 76367.704 74633.195 0.000002712466 115.37500 76371.6916 76574.7626 74634.7309 0.00000269563 115.50000 76987.6047 76675.6317 74636.4098 0.000002673961 115.62500 76998.4713 76649.2394 74638.5121 0.000002689602 115.75000 76684.3709 76509.3999 74640.7147 0.000002730212 115.87500 76159.7077 76282.8889 74643.3853 0.000002771327 116.00000 76053.423 76053.1474 74646.1134 0.000002770574 116.12500 75408.1681 75819.5104 74649.3543 0.000002812497 116.25000 75538.5376 75636.2841 74652.6098 0.000002811949 116.37500 75968.7677 75481.0819 74656.423 0.000002760215 116.50000 74786.0339 75377.8847 74660.2077 0.000002822624 116.62500 75604.8401 75304.93 74664.5952 0.000002752122 116.75000 74963.9742 75267.6441 74668.9108 0.000002761467 116.87500 74932.516 75253.7721 74673.8745 0.000002788961 117.00000 75021.1477 75261.8324 74678.723 0.00000278944 117.12500 74528.544 75292.1828 74684.2649 0.00000281165 117.25000 74423.9368 75342.5076 74689.648 0.000002844835 117.37500 74882.3934 75427.6514 74695.77 0.000002854211 117.50000 75250.2127 75543.5921 74701.6896 0.000002840265 117.62500 74906.1594 75722.4604 74708.3938 0.000002880318 117.75000 75795.8051 75948.9194 74714.8516 0.000002819155 117.87500 76351.422 76271.8057 74722.1399 0.000002788089 118.00000 76611.0266 76645.4374 74729.1378 0.000002747156 118.12500 77605.6013 77124.7803 74737.0121 0.000002676933 118.25000 78594.2013 77613.4252 74744.552 0.000002598098 118.37500 78955.6845 78141.7012 74753.0144 0.000002571797 118.50000 80341.6646 78553.8121 74761.0979 0.000002493525 118.62500 80827.2942 78816.5911 74770.1503 0.000002461299 118.75000 80754.039 78824.9701 74778.7794 0.000002483528 118.87500 80430.2282 78592.8908 74788.4238 0.000002492763 119.00000 79801.7647 78236.5971 74797.6003 0.000002522294 119.12500 78434.0004 77804.8289 74807.8387 0.000002613714 119.25000 77615.5743 77441.1362 74817.5643 0.00000266638 119.37500 76814.5987 77141.6375 74828.3986 0.000002719114 119.50000 77522.0417 76983.0859 74838.6752 0.000002693258 119.62500 76997.6774 76956.4016 74850.1074 0.000002745403 119.75000 77234.5996 77069.0953 74860.9368 0.000002710643 119.87500 76969.0772 77330.7112 74872.9689 0.000002718885 120.00000 77618.464 77680.5295 74884.353 0.000002667888 120.12500 77154.7449 78137.3977 74896.9869 0.000002666931 120.25000 77373.1155 78575.3731 74908.9274 0.000002615468 120.37500 77505.4956 78978.3917 74922.1652 0.0000025204 120.50000 78411.6433 79190.6531 74934.664 0.000002417285 120.62500 78091.8868 79172.3833 74948.5075 0.000002393831 120.75000 78092.3329 78929.1904 74961.5664 0.000002375709 120.87500 78222.1788 78497.5345 74976.0176 0.000002347993 121.00000 77522.8832 78032.1961 74989.6384 0.000002308176 121.12500 77720.0215 77533.4657 75004.6994 0.000002316106 121.25000 77053.5056 77121.3301 75018.8839 0.00000237694 121.37500 77006.7971 76751.2359 75034.5566 0.000002451109 121.50000 77404.7876 76486.5203 75049.3067 0.000002458252 121.62500 76730.9789 76278.6447 75065.593 0.00000250542 121.75000 76865.5036 76149.1165 75080.9104 0.0000024958 121.87500 76281.4613 76061.1045 75097.8124 0.000002550541 122.00000 76506.0683 76013.9082 75113.699 0.000002617438 122.12500 75998.997 75985.9173 75131.2186 0.000002642225 122.25000 75717.9991 75972.7957 75147.6762 0.000002656843 122.37500 76103.1409 75967.1527 75165.8154 0.000002593799 122.50000 76363.9623 75967.8205 75182.8458 0.000002584249 122.62500 75840.5278 75974.7391 75201.6065 0.000002630356 122.75000 76286.2976 75987.6251 75219.2116 0.000002619153 122.87500 76465.2089 76010.6566 75238.5958 0.0000026285 123.00000 76503.71 76042.7344 75256.7773 0.000002646081 123.12500 76275.5808 76092.6075 75276.787 0.000002675869 123.25000 77028.1432 76156.6795 75295.5469 0.000002603569 123.37500 76709.3304 76251.9638 75316.184 0.000002641385 123.50000 76337.6875 76371.6375 75335.5239 0.000002665663 123.62500 77456.9134 76547.0014 75356.7905 0.000002563045 123.75000 77261.2573 76763.317 75376.7123 0.000002568233 123.87500 76799.4261 77071.2443 75398.6103 0.000002582453 124.00000 77493.6192 77435.3926 75419.1159 0.000002524011 124.12500 77344.59 77925.2619 75441.6472 0.000002524959 124.25000 77074.736 78465.8249 75462.7383 0.00000256984 124.37500 77264.4705 79134.4695 75485.905 0.000002545051 124.50000 77916.5701 79800.0547 75507.5835 0.000002527172 124.62500 77792.8668 80516.1799 75531.3874 0.000002538416 124.75000 78429.9756 81093.5999 75553.6551 0.000002491509 124.87500 77666.9884 81520.5418 75578.0983 0.00000253177 125.00000 77860.8878 81652.1873 75600.9571 0.000002502181 125.12500 77704.9731 81495.4295 75626.0415 0.00000250052 125.25000 77639.0546 81137.5339 75649.4931 0.000002483624 125.37500 78419.0329 80631.6949 75675.2208 0.000002443084 125.50000 77403.6884 80151.4788 75699.2669 0.000002451081 125.62500 77608.6329 79696.3961 75725.6398 0.000002443252 125.75000 77385.6131 79385.0916 75750.2825 0.000002446869 125.87500 76931.1829 79201.6508 75777.3025 0.000002458161 126.00000 78162.4017 79195.5928 75802.5434 0.000002398219 126.12500 78454.2298 79381.169 75830.2126 0.000002376085 126.25000 79383.6879 79737.8203 75856.0536 0.000002328846 126.37500 79535.3115 80327.7578 75884.3739 0.000002327601 126.50000 80984.8336 81055.4795 75910.8169 0.000002270583 126.62500 81783.8866 82024.9274 75939.7902 0.000002229464 126.75000 82944.1834 83056.6051 75966.8369 0.000002178525 126.87500 84030.2801 84271.1738 75996.4652 0.00000215059 127.00000 84944.7192 85423.6393 76024.1175 0.000002106172 127.12500 86977.2722 86631.307 76054.4029 0.000002028118 127.25000 88102.3559 87629.3291 76082.6625 0.000001976233 127.37500 89932.6143 88489.8525 76113.6069 0.000001931068 127.50000 90907.5511 89024.7789 76142.4757 0.000001902315 127.62500 91599.246 89340.7674 76174.081 0.000001891178 127.75000 92203.3941 89474.4834 76203.5608 0.000001873732 127.87500 91581.3498 89560.4884 76235.8291 0.000001900481 128.00000 90184.3676 89645.1722 76265.9217 0.000001967906 128.12500 89957.9769 89728.4156 76298.8548 0.000001983523 128.25000 89391.7246 89712.414 76329.5622 0.000002008705 128.37500 89391.2427 89453.4713 76363.1622 0.00000200825 128.50000 87717.3052 88887.62 76394.486 0.000002066419 128.62500 86878.4984 87905.6132 76428.7548 0.000002062505 128.75000 86235.8032 86744.757 76460.6969 0.000002081151 128.87500 84743.2818 85358.8481 76495.6365 0.000002146384 129.00000 83928.5768 84081.837 76528.1987 0.000002163029 129.12500 82505.8893 82794.3408 76563.811 0.000002216089 129.25000 81902.3994 81742.8405 76596.9952 0.000002230625 129.37500 81252.9805 80776.2751 76633.2823 0.000002236752 129.50000 79796.7284 80046.2753 76667.0902 0.000002288614 129.62500 79681.5089 79420.1454 76704.054 0.000002303223 129.75000 78803.3423 78976.2117 76738.4874 0.000002342297 129.87500 78644.2236 78616.089 76776.1299 0.000002343042 130.00000 78482.827 78372.6925 76811.1907 0.000002367304 130.12500 78418.7415 78182.5325 76849.5139 0.000002367498 130.25000 77429.3694 78057.5139 76885.2039 0.000002436096 130.37500 77869.5545 77961.6276 76924.2097 0.00000243468 130.50000 77593.2276 77899.5002 76960.5308 0.000002468991 130.62500 77703.8615 77852.7829 77000.2211 0.000002469026 130.75000 78013.4976 77823.7396 77037.175 0.000002448899 130.87500 77277.9941 77803.8438 77077.5519 0.000002494876 131.00000 77921.8167 77793.9746 77115.1405 0.000002444148 131.12500 77788.4847 77790.8482 77156.206 0.000002424062 131.25000 77696.5001 77793.9685 77194.431 0.000002398332 131.37500 77621.24 77803.1463 77236.1869 0.000002382452 131.50000 78036.1292 77816.5931 77275.0503 0.000002307087 131.62500 78307.1242 77836.0304 77317.4987 0.000002280595 131.75000 77937.4288 77859.1969 77357.0022 0.000002274475 131.87500 78000.73 77889.9379 77400.145 0.000002257578 132.00000 78570.0135 77924.0713 77440.2904 0.000002189115 132.12500 78777.3519 77968.1645 77484.1297 0.000002175348 132.25000 78749.1874 78016.4437 77524.9188 0.000002191698 132.37500 78534.8175 78078.2627 77569.4565 0.000002188571 132.50000 78575.7385 78145.3567 77610.8912 0.000002198102 132.62500 78874.0931 78230.2159 77656.1292 0.000002192566 132.75000 79118.6059 78320.7059 77698.2113 0.000002201645 132.87500 79658.3534 78432.3803 77744.1517 0.000002186702 133.00000 79923.8526 78547.678 77786.883 0.000002193111 133.12500 79747.5978 78684.0462 77833.5276 0.000002227568 133.25000 79995.4511 78817.2326 77876.9099 0.000002232176 133.37500 79814.7296 78963.5171 77924.2609 0.000002262005 133.50000 79867.2807 79093.249 77968.296 0.000002292685 133.62500 79353.9867 79219.5544 78016.3552 0.000002334052 133.75000 79543.088 79316.9741 78061.045 0.000002327948 133.87500 80209.923 79398.265 78109.8144 0.000002311863 134.00000 80448.234 79449.8733 78155.1607 0.00000198263 134.12500 79779.1159 79479.5283 78204.6422 0.00000171973 134.25000 79693.4277 79481.804 78250.6468 0.000001437196 134.37500 80445.3823 79457.9738 78300.8425 0.000001165256 134.50000 80931.7301 79415.9423 78347.5073 0.000000892958 134.62500 80718.2141 79356.8316 78398.4191 0.000000609895 134.75000 80779.5919 79297.8676 78445.7457 0.000000321606 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 11.1593 8.8874 -180 4.90847 2 0 0 0.0096 0.0132 -180 4.68898 0 1 1 0.0542 0.0406 0 4.20817 1 1 1 9.6782 7.7913 180 3.83934 2 1 0 46.8309 39.0855 0 3.73153 2 0 1 0.0029 0.0028 0 3.63655 2 1 1 26.6655 31.1817 180 3.13186 0 2 0 51.9466 47.1997 180 3.08112 0 0 2 24.7391 25.536 180 2.88027 1 0 2 4.3396 1.8547 0 2.75334 3 0 1 0.2202 0.0931 0 2.74752 1 2 1 7.0018 7.1793 0 2.6096 2 2 0 0.0051 0.0106 0 2.57496 1 1 2 3.1723 2.6667 0 2.51382 3 1 1 0.3823 0.3357 -180 2.50939 2 0 2 0.0225 0.0192 0 2.45423 2 2 1 0.0025 0.0023 180 2.3508 4 0 0 8.9935 8.0165 0 2.34449 2 1 2 4.6679 2.8553 0 2.28006 4 1 0 0.0155 0.0097 0 2.19126 4 0 1 19.4341 15.0002 0 2.17153 3 0 2 0.4719 0.6512 180 2.11821 0 2 2 12.3711 20.6281 0 2.10408 1 2 2 2.3201 1.4983 180 2.05304 3 2 1 0.1161 0.0752 180 2.05063 4 1 1 0.0063 0.0042 0 2.04808 3 1 2 1.3113 1.409 0 2.00317 0 3 1 0.0339 0.0265 -180 1.93476 2 2 2 0.0193 0.0155 -180 1.91967 1 3 1 6.6625 5.0842 0 1.89485 2 3 0 26.0699 25.5053 180 1.88147 1 0 3 0.1209 0.1187 0 1.88115 4 2 0 7.1404 6.4757 180 1.86577 0 1 3 0.0091 0.0047 0 1.83324 4 0 2 26.0966 15.5531 180 1.81827 1 1 3 0.0249 0.0282 -180 1.79919 2 3 1 17.7062 20.3476 0 1.78849 5 0 1 2.7185 3.0174 0 1.78344 2 0 3 0.0165 0.0171 0 1.77696 4 2 1 11.8887 12.1173 180 1.77499 3 2 2 1.0886 0.526 0 1.74551 4 1 2 0.0005 0.0003 180 1.74394 5 1 1 5.2638 3.358 0 1.71314 2 1 3 12.9139 7.8949 0 1.70739 1 3 2 3.677 1.7402 -180 1.64639 3 3 1 0.4423 0.219 0 1.64515 3 0 3 7.0132 3.8425 -180 1.63616 1 2 3 0.304 0.0959 -180 1.60556 3 1 3 2.9245 2.7809 0 1.58136 2 3 2 2.3727 1.8632 180 1.57518 5 0 2 9.716 6.3784 -180 1.57173 4 2 2 22.3322 12.5639 0 1.56593 6 0 0 0.031 0.0183 -180 1.56299 4 3 0 0.0073 0.0064 180 1.54499 5 2 1 2.8392 2.4375 -180 1.54352 0 4 0 28.3932 24.8805 0 1.54056 2 2 3 0.0154 0.0138 -180 1.53931 5 1 2 6.1218 6.4305 180 1.52297 6 1 0 5.9706 6.0068 0 1.51502 6 0 1 0.0163 0.0153 0 1.50845 4 3 1 0.0035 0.0027 180 1.49225 4 0 3 22.878 19.2645 0 1.48553 3 3 2 1.1859 0.9195 -180 1.4746 1 4 1 4.7648 3.7844 -180 1.46987 6 1 1 3.9981 3.2557 180 1.46519 2 4 0 0.0068 0.0056 180 1.46359 3 2 3 3.0079 3.104 0 1.44505 4 1 3 0.1476 0.1483 0 1.44416 0 0 4 0.0002 0.0001 180 1.44014 1 0 4 5.0889 5.299 0 1.42345 2 4 1 0.0011 0.0012 0 1.41852 0 3 3 0.0034 0.0031 -180 1.40272 5 2 2 6.1499 5.1525 0 1.40008 6 2 0 0.0156 0.0148 0 1.3939 1 3 3 0.0171 0.0184 0 1.38729 1 1 4 5.6093 6.0132 0 1.38693 2 0 4 0.4441 0.3669 0 1.37667 6 0 2 0.1883 0.1529 -180 1.37376 4 3 2 0.0001 0.0002 0 1.36148 0 4 2 6.8251 10.8738 180 1.35845 6 2 1 0.0079 0.0124 -180 1.3548 5 3 1 2.115 2.1913 180 1.34668 1 4 2 0.8047 0.7898 0 1.34442 2 3 3 5.292 5.1518 180 1.34388 3 4 1 0.0408 0.0397 0 1.34374 2 1 4 6.2353 6.0462 180 1.34355 5 0 3 0.0526 0.0506 180 1.34173 6 1 2 0.2886 0.2785 0 1.34084 4 2 3 15.7974 15.562 180 1.33812 5 1 3 1.825 1.0335 -180 1.31101 3 0 4 4.263 2.492 -180 1.308 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: 0.12642 0.75000 0.49426 0.86919 -0.39863 -0.20317 -0.21052 1.00000 esds : 0.00167 0.00238 Thermal motion: names : Uiso values: 0.05132 esds : 0.00192 ; loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Saulius Gra\