#------------------------------------------------------------------------------ #$Date: 2026-08-17 00:22:08 +0100 (Mon, 17 Aug 2026) $ #$Revision: 306716 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577470.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_1577470 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 9.3989(21) _cell_length_b 6.2398(11) _cell_length_c 5.7971(15) _cell_measurement_temperature 200 _cell_volume 339.98(13) _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 200 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 2.413 _diffrn_source_power 0.00 _exptl_crystal_density_diffrn 0.9780 _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 2023-03-11T08:09:41 _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 2025-10-01T09:59 _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 4 terms: 93031.615, -20563.744, 5676.192, 1259.938, ; _pd_proc_ls_pref_orient_corr ; March-Dollase correction (Dollase, 1986): [010] refined to 0.935. ; _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 3.5(30)e2, -94(4), 2.0(12)e2, 25.563, 0.000, 0.117, ; _pd_proc_ls_prof_R_factor 0.02363 _pd_proc_ls_prof_wR_expected 0.00796 _pd_proc_ls_prof_wR_factor 0.02896 _pd_spec_mount_mode transmission _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 3.658 _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_R_Fsqd_factor 0.20000 _refine_ls_shift/su_max 0.2804 _refine_ls_wR_factor_obs 0.02896 _reflns_d_resolution_high 1.308 _reflns_d_resolution_low 4.934 _reflns_limit_h_max 7 _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 94 _cod_data_source_file fc5083sup1_ED.cif _cod_data_source_block Rietveld+RB_NPD200K _cod_original_cell_volume 339.99(9) _cod_database_code 1577470 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 0.24728 0.75000 0.22406 1.0000 Uiso 0.0681 4 C2 C 0.17336 0.75000 0.39284 1.0000 Uiso 0.0681 4 C3 C 0.07900 0.75000 0.60833 1.0000 Uiso 0.0681 4 C4 C 0.00509 0.75000 0.77712 1.0000 Uiso 0.0681 4 H5 H -0.06050 0.75000 0.92690 1.0000 Uiso 0.0681 4 H6 H 0.31287 0.75000 0.07428 1.0000 Uiso 0.0681 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 1.20004 1_555 1_555 yes C1 H6 1.06485 1_555 1_555 yes C2 C1 1.20004 1_555 1_555 yes C2 C3 1.5321 1_555 1_555 yes C3 C2 1.5321 1_555 1_555 yes C3 C4 1.20004 1_555 1_555 yes C4 C3 1.20004 1_555 1_555 yes C4 H5 1.06485 1_555 1_555 yes H5 C4 1.06485 1_555 1_555 yes H6 C1 1.06485 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 116753.7827 118060.9664 118011.6131 0.000000137479 17.12500 119785.1388 117991.2232 117941.0932 0.000000242999 17.25000 119305.6651 117926.8317 117875.9656 0.000000353192 17.37500 120221.6405 117857.0883 117805.376 0.000000450405 17.50000 119573.9003 117792.6739 117740.1846 0.000000557555 17.62500 118939.3726 117722.8808 117669.5265 0.000000672445 17.75000 119974.398 117658.4477 117604.2724 0.000000779269 17.87500 119275.4419 117588.8375 117533.547 0.000000919307 18.00000 119638.8998 117524.3922 117468.2314 0.000000908503 18.12500 119551.9483 117454.5848 117397.4398 0.000000915069 18.25000 119598.6274 117390.1316 117332.0637 0.000000922412 18.37500 119558.5721 117320.3054 117261.2072 0.000000927474 18.50000 120049.0486 117255.8783 117195.7718 0.000000924068 18.62500 120144.1849 117186.0534 117124.8516 0.000000925928 18.75000 120101.1463 117121.6029 117059.3579 0.000000934294 18.87500 120692.3563 117051.7871 116988.3752 0.000000934728 19.00000 120294.1519 116987.3487 116922.8244 0.00000095313 19.12500 119672.4438 116917.5832 116851.7804 0.000000972841 19.25000 119966.1538 116853.1653 116786.1735 0.000000973438 19.37500 120247.6438 116783.3941 116715.0695 0.000000979631 19.50000 119487.6816 116719.006 116649.4077 0.000000994778 19.62500 119630.1413 116649.2725 116578.2448 0.000000997843 19.75000 119255.0775 116584.9846 116512.5292 0.000001001576 19.87500 119387.0615 116515.4047 116441.3086 0.000000992494 20.00000 119194.8354 116451.139 116375.5403 0.000000982354 20.12500 119612.8917 116381.5439 116304.2632 0.000000961746 20.25000 118819.6259 116317.3154 116238.4433 0.000000957729 20.37500 118815.068 116247.8164 116167.111 0.00000095385 20.50000 118868.7381 116183.7449 116101.2406 0.000000947497 20.62500 118895.8198 116114.7246 116029.8542 0.000000932024 20.75000 118396.4698 116050.6808 115963.9345 0.000000932873 20.87500 118481.5562 115981.3632 115892.4952 0.000000928415 21.00000 117820.4492 115917.442 115826.5273 0.000000932741 21.12500 117971.2459 115848.2707 115755.0363 0.000000932112 21.25000 118257.7645 115784.4979 115689.0212 0.000000923318 21.37500 118501.8788 115715.5032 115617.4798 0.000000917173 21.50000 118028.7014 115651.9099 115551.4187 0.000000914318 21.62500 118887.78 115583.1282 115479.828 0.00000091146 21.75000 118379.4256 115519.7503 115413.722 0.000000927187 21.87500 118352.2059 115451.2255 115342.0833 0.000000937551 22.00000 118825.0784 115388.2372 115275.9335 0.000000940332 22.12500 117688.1436 115320.0238 115204.2479 0.000000962326 22.25000 118529.7679 115257.2227 115138.0554 0.000000969751 22.37500 118181.5824 115189.3858 115066.3242 0.000000996065 22.50000 117759.3718 115126.968 115000.0901 0.00000102484 22.62500 118229.095 115059.5897 114928.3145 0.000001020579 22.75000 117744.4027 114997.6403 114862.0399 0.000001032959 22.87500 117938.5684 114930.8243 114790.221 0.000001030305 23.00000 118589.1841 114869.4512 114723.9071 0.000001032646 23.12500 117508.6064 114803.33 114652.0462 0.000001058235 23.25000 117937.4781 114742.6721 114585.6941 0.000001049439 23.37500 117879.4298 114677.4174 114513.7923 0.000001044127 23.50000 117110.3506 114617.8414 114447.403 0.000001067339 23.62500 117360.8022 114553.6805 114375.4617 0.00000106801 23.75000 116655.9853 114495.0581 114309.0364 0.0000010832 23.87500 117755.5799 114432.2927 114237.0566 0.000001067782 24.00000 117280.4369 114375.1342 114170.5964 0.000001072143 24.12500 117674.3611 114314.1788 114098.5793 0.000001060754 24.25000 117617.5769 114258.935 114032.0853 0.000001069401 24.37500 117190.4692 114200.3688 113960.0323 0.000001082719 24.50000 116612.9397 114147.6776 113893.5056 0.000001087435 24.62500 116554.6343 114092.3315 113821.4178 0.000001093302 24.75000 116821.879 114043.121 113754.8595 0.000001086047 24.87500 117088.4522 113992.2219 113682.7381 0.000001076222 25.00000 116385.9578 113947.8856 113616.1494 0.000001087151 25.12500 116553.5579 113903.3097 113543.9955 0.000001089203 25.25000 117000.8835 113866.0203 113477.3774 0.000001081588 25.37500 116705.229 113830.7563 113405.1924 0.000001086396 25.50000 117153.3697 113804.0572 113338.5461 0.000001072321 25.62500 116623.2436 113783.1098 113266.331 0.000001077345 25.75000 116608.4371 113773.1099 113199.6576 0.000001068437 25.87500 117472.3781 113775.3955 113127.4138 0.000001048114 26.00000 116125.2536 113793.3881 113060.7143 0.00000106383 26.12500 116869.7125 113836.1107 112988.4429 0.000001048707 26.25000 116552.7361 113905.0233 112921.7185 0.000001051073 26.37500 117370.1971 114025.7702 112849.4207 0.000001031874 26.50000 117091.0933 114202.6785 112782.6725 0.000001032286 26.62500 117037.7199 114520.0289 112710.3496 0.000001037872 26.75000 117761.0038 115036.53 112643.5787 0.000001039855 26.87500 118430.9146 116078.7173 112571.2318 0.000001037412 27.00000 119596.3092 117844.6376 112504.4393 0.000001025278 27.12500 123952.8683 121139.0401 112432.0696 0.000000966269 27.25000 131341.9366 125878.7312 112365.2567 0.000000865778 27.37500 143050.9449 133533.9569 112292.8654 0.000000743616 27.50000 153344.5424 142289.0281 112226.0332 0.000000656185 27.62500 158525.5605 150676.1524 112153.6215 0.000000606758 27.75000 157242.9961 152068.0901 112086.771 0.000000605486 27.87500 145560.9017 143169.266 112014.3402 0.00000070214 28.00000 132659.7368 131670.6437 111947.4726 0.000000835318 28.12500 122579.4772 122508.3651 111875.0239 0.000000961894 28.25000 116554.7575 117839.1843 111808.1402 0.000001064246 28.37500 114069.7801 115406.4376 111735.6747 0.000001096815 28.50000 112529.6344 114303.5106 111668.7762 0.000001143023 28.62500 112480.5971 113604.7276 111596.2951 0.000001158579 28.75000 113191.8933 113165.394 111529.3828 0.000001163176 28.87500 112913.4725 112811.2204 111456.8874 0.000001182025 29.00000 113535.3792 112555.8269 111389.9624 0.000001185289 29.12500 113556.5673 112329.5843 111317.4539 0.000001188204 29.25000 113169.3578 112150.4423 111250.5173 0.000001194158 29.37500 113707.9901 111978.7192 111177.9968 0.000001194131 29.50000 113404.6327 111838.5423 111111.0497 0.000001200288 29.62500 113440.8323 111703.7883 111038.5186 0.000001200769 29.75000 113657.2716 111592.0069 110971.5621 0.000001201573 29.87500 113207.934 111481.0312 110899.0214 0.000001208918 30.00000 114437.6164 111385.8844 110832.0568 0.000001167882 30.12500 113742.7458 111289.095 110759.5077 0.000001182972 30.25000 114140.1028 111204.5382 110692.536 0.000001171941 30.37500 113792.1083 111117.2948 110619.9798 0.000001164939 30.50000 113900.888 111040.2248 110553.002 0.000001151515 30.62500 114081.5575 110960.0049 110480.4399 0.000001136632 30.75000 114617.4258 110888.6484 110413.4572 0.000001123092 30.87500 114300.3989 110813.9859 110340.8905 0.000001126158 31.00000 114616.7236 110747.3197 110273.904 0.000001094137 31.12500 114597.7796 110677.3929 110201.3337 0.0000011004 31.25000 114595.5138 110614.8775 110134.3445 0.000001106348 31.37500 114909.4636 110549.3042 110061.7719 0.000001104947 31.50000 114401.8131 110490.8034 109994.7812 0.000001117721 31.62500 114233.5948 110429.5532 109922.2075 0.000001113797 31.75000 115471.749 110375.0996 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0.000000584197 36.00000 164387.8547 146661.6253 107484.6179 0.000000656174 36.12500 143572.4391 134811.5134 107412.2303 0.000000842531 36.25000 129028.6296 131400.9356 107345.4208 0.000001015904 36.37500 130678.7503 136805.9805 107273.055 0.000000972002 36.50000 144097.9886 151220.4223 107206.2662 0.000000791005 36.62500 168617.7897 177202.4587 107133.9233 0.000000566046 36.75000 192621.4678 206969.3696 107067.1563 0.000000416071 36.87500 211942.9296 230916.9349 106994.8376 0.000000333308 37.00000 209071.0633 225820.6955 106928.0935 0.000000334763 37.12500 182484.1414 191945.9642 106855.8002 0.000000416231 37.25000 149941.1747 158840.5925 106789.08 0.000000578396 37.37500 123239.8331 134954.3644 106716.8133 0.000000825382 37.50000 109537.3781 123296.1206 106650.1183 0.000001018095 37.62500 105227.3428 117225.7844 106577.8794 0.000001093537 37.75000 104070.3689 114381.5748 106511.2105 0.00000112259 37.87500 104268.422 112525.5231 106439.0006 0.000001132178 38.00000 104747.363 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0.000002565399 109.50000 78489.1606 79496.5642 78094.0345 0.000002612199 109.62500 79106.112 79718.6346 78079.9018 0.000002575115 109.75000 78940.605 79978.4134 78067.0295 0.00000257183 109.87500 79028.8364 80266.0201 78053.2726 0.000002547049 110.00000 79141.0542 80457.5138 78040.7477 0.000002531823 110.12500 79442.1929 80487.2187 78027.3676 0.00000252098 110.25000 79854.1482 80323.8526 78015.1912 0.00000249181 110.37500 79373.9193 80009.8626 78002.1893 0.000002507603 110.50000 79634.3154 79684.9579 77990.3625 0.000002516422 110.62500 78714.4572 79368.9244 77977.7399 0.000002569435 110.75000 78609.8741 79146.92 77966.2638 0.000002586318 110.87500 78452.174 79000.8905 77954.0218 0.000002611787 111.00000 78203.2675 78958.5596 77942.8975 0.000002630613 111.12500 78169.6455 79010.273 77931.0372 0.000002632693 111.25000 78374.3204 79139.3323 77920.2659 0.000002583557 111.37500 77680.851 79348.3652 77908.7885 0.000002616457 111.50000 78184.497 79574.7557 77898.3712 0.000002541422 111.62500 78085.4767 79798.2838 77887.278 0.000002517156 111.75000 77546.9094 79911.5824 77877.2158 0.000002534485 111.87500 78483.622 79868.5726 77866.508 0.000002461367 112.00000 78044.1228 79682.9496 77856.8021 0.000002479916 112.12500 78107.5074 79394.6234 77846.4808 0.000002504076 112.25000 78369.6839 79113.9142 77837.1323 0.00000253703 112.37500 78216.4281 78839.6043 77827.1988 0.000002598879 112.50000 78169.4972 78632.4178 77818.2088 0.000002629427 112.62500 78461.2097 78462.2575 77808.6642 0.000002640521 112.75000 78235.1434 78350.7156 77800.0338 0.000002683768 112.87500 77994.9112 78269.829 77790.8794 0.000002719642 113.00000 77477.6988 78223.4048 77782.6097 0.000002722578 113.12500 77959.9594 78196.5501 77773.8466 0.000002690584 113.25000 77849.059 78190.3447 77765.9387 0.000002681871 113.37500 77295.4834 78204.4624 77757.5683 0.000002691363 113.50000 77214.5036 78240.7773 77750.0233 0.00000267575 113.62500 77440.328 78312.6698 77742.0467 0.000002639823 113.75000 77682.8848 78416.5668 77734.8658 0.000002625946 113.87500 77225.2818 78576.2173 77727.2841 0.000002654158 114.00000 77502.2224 78767.7388 77720.4683 0.000002644373 114.12500 77181.2396 79013.3963 77713.2828 0.000002672318 114.25000 77715.707 79251.8569 77706.8333 0.000002612832 114.37500 77535.2011 79473.4446 77700.0452 0.000002611742 114.50000 77374.8614 79583.0078 77693.9631 0.000002625345 114.62500 77079.1419 79548.9306 77687.5736 0.000002651047 114.75000 78109.6161 79387.2036 77681.86 0.000002575562 114.87500 77264.8272 79133.0041 77675.8703 0.000002610316 115.00000 76849.064 78882.7761 77670.5263 0.000002634551 115.12500 77520.547 78635.6175 77664.9376 0.000002603194 115.25000 76690.8377 78447.0677 77659.9643 0.000002648287 115.37500 77399.3538 78290.9786 77654.7778 0.000002617215 115.50000 76993.7919 78188.2787 77650.1763 0.000002669414 115.62500 77241.1659 78114.0094 77645.3932 0.000002671224 115.75000 77172.0459 78071.5683 77641.1647 0.000002686282 115.87500 76990.2179 78046.1113 77636.7862 0.00000271613 116.00000 76520.5274 78036.6012 77632.9317 0.000002737234 116.12500 76728.5693 78038.507 77628.9591 0.000002737431 116.25000 77014.2137 78051.1107 77625.4797 0.000002729897 116.37500 77213.274 78078.8369 77621.9141 0.000002702213 116.50000 77000.3911 78121.8273 77618.811 0.000002703448 116.62500 76983.9824 78195.2581 77615.6536 0.000002689131 116.75000 77286.0369 78297.6158 77612.9279 0.000002667161 116.87500 76960.8738 78458.6187 77610.18 0.000002696362 117.00000 77356.5404 78664.3041 77607.8328 0.000002686698 117.12500 77199.8905 78956.5133 77605.4954 0.00000268073 117.25000 78105.7708 79288.698 77603.5278 0.000002647388 117.37500 78165.1092 79698.9785 77601.6023 0.000002669741 117.50000 78373.8865 80087.6548 77600.0154 0.000002666879 117.62500 78470.0176 80447.8435 77598.503 0.000002675206 117.75000 79074.8791 80640.8118 77597.2979 0.000002630017 117.87500 79225.1581 80635.2141 77596.1997 0.000002614762 118.00000 79461.1966 80450.7905 77595.3776 0.000002587761 118.12500 78907.417 80148.386 77594.6948 0.000002610944 118.25000 79172.3666 79864.9589 77594.2568 0.000002582849 118.37500 78700.5386 79627.2283 77593.9907 0.000002595766 118.50000 78474.7401 79512.2844 77593.9378 0.000002614663 118.62500 78283.1788 79523.3377 77594.0895 0.000002617351 118.75000 77711.8465 79660.6167 77594.4229 0.000002668286 118.87500 77533.6602 79929.8451 77594.9937 0.00000266236 119.00000 77920.7353 80255.0595 77595.7144 0.000002635158 119.12500 78112.324 80625.5099 77596.7055 0.00000262779 119.25000 78099.2244 80899.0133 77597.8148 0.000002629599 119.37500 79003.9624 81016.7199 77599.2273 0.000002581867 119.50000 78693.9768 80909.0983 77600.7261 0.000002619939 119.62500 78229.228 80591.478 77602.5614 0.000002646271 119.75000 78125.6149 80195.6348 77604.4509 0.000002652894 119.87500 78346.7752 79744.7345 77606.71 0.000002636341 120.00000 77734.4306 79360.792 77608.9914 0.000002647809 120.12500 78339.8528 79009.9292 77611.6756 0.000002580173 120.25000 77929.324 78755.3266 77614.3499 0.000002569627 120.37500 78015.6839 78552.0001 77617.4604 0.000002486005 120.50000 77500.2991 78422.3376 77620.5288 0.000002449979 120.62500 77338.6701 78332.0406 77624.0667 0.000002422134 120.75000 77436.7854 78284.1097 77627.5303 0.000002386496 120.87500 77853.1982 78261.1216 77631.4969 0.000002329238 121.00000 77797.7677 78261.4117 77635.3567 0.000002256082 121.12500 77579.5006 78283.1658 77639.7533 0.000002297309 121.25000 77470.5292 78324.876 77644.0105 0.000002327624 121.37500 77392.0628 78399.3255 77648.8381 0.000002411006 121.50000 78063.45 78503.4148 77653.4938 0.000002409376 121.62500 78326.8604 78666.3912 77658.7537 0.000002424016 121.75000 78185.7558 78874.6673 77663.809 0.000002432933 121.87500 78509.2281 79173.7751 77669.5025 0.000002437355 122.00000 78941.2309 79522.272 77674.9585 0.00000249847 122.12500 78850.878 79972.9708 77681.0867 0.000002498067 122.25000 78738.368 80437.4663 77686.9445 0.000002502763 122.37500 79144.4245 80948.6448 77693.5086 0.000002451997 122.50000 79729.241 81360.9336 77699.7694 0.000002416919 122.62500 79157.239 81646.0685 77706.7706 0.000002454623 122.75000 79483.222 81688.7113 77713.4354 0.000002458186 122.87500 79250.7592 81488.8508 77720.875 0.000002487121 123.00000 79190.7221 81141.2435 77727.945 0.000002495428 123.12500 79585.9092 80686.491 77735.824 0.000002495033 123.25000 79178.4638 80267.0066 77743.3003 0.000002494431 123.37500 79735.5589 79863.6971 77751.6201 0.000002471406 123.50000 78733.8534 79562.6721 77759.5038 0.000002536142 123.62500 79212.5109 79324.3374 77768.2655 0.000002476897 123.75000 79104.2456 79185.8382 77776.5576 0.00000246721 123.87500 79285.8511 79119.6946 77785.7625 0.00000243588 124.00000 78349.9099 79131.2293 77794.4643 0.000002479844 124.12500 79008.9468 79220.1288 77804.1135 0.00000243089 124.25000 78983.2707 79373.5853 77813.226 0.000002448136 124.37500 79356.211 79622.4325 77823.3207 0.000002416799 124.50000 79396.2676 79935.3263 77832.845 0.000002432116 124.62500 79786.8177 80371.4391 77843.3866 0.000002413306 124.75000 80510.5121 80865.5335 77853.3238 0.000002370943 124.87500 80987.1133 81493.3365 77864.3133 0.00000234932 125.00000 81346.8638 82144.2979 77874.6646 0.000002330405 125.12500 81830.6033 82904.7572 77886.1032 0.000002297474 125.25000 82483.9796 83628.6501 77896.8697 0.000002257911 125.37500 83175.907 84382.4134 77908.7587 0.000002234802 125.50000 84371.6968 84981.1964 77919.9414 0.000002158277 125.62500 85163.3314 85457.9964 77932.282 0.000002128764 125.75000 85329.823 85729.6225 77943.8821 0.000002128844 125.87500 85959.5961 85891.17 77956.6755 0.000002096375 126.00000 86748.0344 85975.4514 77968.6941 0.000002052374 126.12500 87476.1471 86035.7522 77981.9414 0.000002017402 126.25000 88300.1289 86084.4124 77994.3796 0.000001981712 126.37500 88451.0079 86169.9558 78008.0821 0.000001970393 126.50000 88181.7943 86330.4314 78020.9411 0.000001992558 126.62500 87842.3406 86629.7768 78035.1 0.00000198789 126.75000 86755.0308 87005.7641 78048.3807 0.000002021342 126.87500 86712.2678 87431.1458 78062.9972 0.000002034949 127.00000 86194.5968 87702.0999 78076.7009 0.000002053677 127.12500 85722.8379 87689.535 78091.7762 0.000002078956 127.25000 86068.7199 87299.9069 78105.904 0.000002044079 127.37500 85225.4314 86496.4358 78121.4392 0.000002104612 127.50000 85341.5679 85524.9772 78135.9922 0.000002098313 127.62500 84114.1033 84382.4948 78151.9886 0.00000216371 127.75000 83518.049 83356.109 78166.9679 0.000002194407 127.87500 82519.7881 82351.6039 78183.4267 0.000002245893 128.00000 81763.2322 81558.4035 78198.8333 0.000002286826 128.12500 81141.7449 80856.1907 78215.7558 0.000002316797 128.25000 80763.3647 80347.1144 78231.5909 0.000002347035 128.37500 80802.2 79928.3051 78248.9782 0.000002343154 128.50000 80305.6037 79642.9265 78265.2429 0.000002352947 128.62500 79537.7438 79418.8729 78283.0962 0.000002357189 128.75000 79835.1188 79270.6497 78299.7916 0.000002334878 128.87500 79485.7629 79155.3636 78318.1121 0.000002361466 129.00000 79202.8202 79078.3722 78335.2394 0.00000237226 129.12500 79099.8934 79017.047 78354.0283 0.000002372772 129.25000 78992.6828 78974.8566 78371.5886 0.000002363654 129.37500 79516.6202 78940.4075 78390.8471 0.000002316995 129.50000 79165.4532 78916.4571 78408.8414 0.00000233375 129.62500 79198.6655 78897.1594 78428.5708 0.000002352677 129.75000 79770.5336 78884.3002 78447.0002 0.000002313894 129.87500 79234.5968 78874.9891 78467.2016 0.000002338827 130.00000 79410.3301 78870.0212 78486.0674 0.000002344803 130.12500 79231.0168 78868.0811 78506.742 0.000002355599 130.25000 79602.5799 78869.1505 78526.0452 0.000002345418 130.37500 79054.2139 78873.14 78547.1942 0.000002404244 130.50000 79604.869 78879.2858 78566.9359 0.000002396306 130.62500 79530.6844 78888.5463 78588.5606 0.000002404144 130.75000 79953.5908 78899.5419 78608.7418 0.000002385804 130.87500 79728.4047 78914.2928 78630.8434 0.000002399756 131.00000 79891.1772 78930.8405 78651.4654 0.000002370481 131.12500 80188.7149 78952.4656 78674.045 0.00000234195 131.25000 79566.3662 78976.4721 78695.1088 0.000002334385 131.37500 79970.604 79007.7173 78718.1677 0.0000022906 131.50000 80681.4973 79042.2478 78739.6745 0.000002212432 131.62500 80066.6393 79086.7534 78763.2138 0.000002232236 131.75000 80173.8751 79135.0765 78785.1646 0.000002216634 131.87500 80664.9173 79195.6678 78809.1856 0.000002162776 132.00000 80509.4374 79259.0101 78831.5816 0.000002143539 132.12500 80612.6862 79334.5298 78856.0855 0.000002124947 132.25000 81216.7853 79408.4764 78878.9278 0.000002107979 132.37500 81228.9324 79489.309 78903.9157 0.000002083755 132.50000 81499.3905 79559.8866 78927.2054 0.000002082652 132.62500 81488.9667 79626.1802 78952.6786 0.000002073914 132.75000 81211.6125 79673.4749 78976.4168 0.000002106442 132.87500 81711.9033 79706.7069 79002.3765 0.00000207942 133.00000 81970.4901 79720.9061 79026.5642 0.000002109575 133.12500 81405.2389 79722.2345 79053.0116 0.000002153314 133.25000 82237.4979 79716.4597 79077.6501 0.000002132925 133.37500 82550.2156 79709.9882 79104.5864 0.000002136472 133.50000 82197.9188 79709.3993 79129.6768 0.00000219098 133.62500 81183.5452 79718.5439 79157.1031 0.000002245608 133.75000 81547.6132 79737.4991 79182.6464 0.000002241602 133.87500 81376.0355 79768.8758 79210.5641 0.000002264145 134.00000 82277.3492 79805.4371 79236.5614 0.000001915357 134.12500 81589.8199 79848.4909 79264.9716 0.000001646712 134.25000 81818.8706 79885.5287 79291.4241 0.0000013682 134.37500 81497.5865 79915.6837 79320.328 0.000001139707 134.50000 81683.483 79929.6277 79347.2368 0.000000873844 134.62500 82147.0129 79928.4905 79376.6356 0.000000589358 134.75000 81608.4741 79915.1645 79404.0018 0.000000312384 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 14.601 8.3435 -180 4.93408 2 0 0 0.0227 0.009 -180 4.69943 0 1 1 0.0034 0.0004 180 4.24708 1 1 1 13.0033 8.1138 180 3.87029 2 1 0 39.2136 37.8018 0 3.75389 2 0 1 0.0036 0.0077 0 3.6506 2 1 1 31.8475 28.7975 -180 3.15096 0 2 0 49.7436 44.3323 180 3.11991 0 0 2 26.2906 23.4205 -180 2.89857 1 0 2 6.0108 2.2482 0 2.76984 3 0 1 0.5779 0.1921 0 2.75621 1 2 1 8.6696 6.3305 0 2.63697 2 2 0 0.0112 0.0068 0 2.59925 1 1 2 4.2245 2.0808 0 2.53163 3 1 1 0.2936 0.1413 -180 2.5212 2 0 2 0.0079 0.0016 180 2.46704 2 2 1 0.011 0.0058 180 2.37176 4 0 0 8.8546 6.4242 0 2.34972 2 1 2 4.2529 2.3063 0 2.29423 4 1 0 0.0099 0.0053 0 2.19897 4 0 1 18.8376 13.8125 0 2.17764 3 0 2 0.7171 1.0137 180 2.12764 0 2 2 11.6634 17.7699 0 2.12354 1 2 2 1.9071 1.7058 180 2.07133 3 2 1 0.1645 0.1458 180 2.06561 4 1 1 0.0118 0.0128 0 2.05603 3 1 2 0.9893 0.7896 0 2.01379 0 3 1 0.0002 0.0002 0 1.95775 2 2 2 0.0012 0.0012 0 1.93515 1 3 1 5.805 4.6709 0 1.91661 2 3 0 24.0237 21.7614 -180 1.90198 1 0 3 0.006 0.0053 0 1.89279 4 2 0 5.5073 4.8742 180 1.87694 0 1 3 0.0001 0 180 1.84589 4 0 2 18.4416 13.3248 -180 1.8253 1 1 3 0.0143 0.0142 0 1.81129 2 3 1 15.7418 16.5779 0 1.8072 5 0 1 2.7383 2.4535 0 1.78812 2 0 3 0.0035 0.0032 180 1.78719 4 2 1 11.6887 10.48 -180 1.78568 3 2 2 1.2198 0.7691 0 1.7578 4 1 2 0.0223 0.0134 180 1.75189 5 1 1 3.3029 2.6651 0 1.71893 2 1 3 8.41 6.7591 0 1.71811 1 3 2 2.3517 1.1978 -180 1.66322 3 3 1 0.155 0.0814 0 1.66025 3 0 3 3.2841 2.5668 -180 1.64469 1 2 3 0.0083 0.004 -180 1.61827 3 1 3 1.8308 2.2243 0 1.59038 2 3 2 1.0943 1.3277 -180 1.5902 5 0 2 6.2231 4.337 -180 1.57715 4 2 2 14.7819 10.1099 0 1.57548 6 0 0 0.0138 0.011 -180 1.56648 0 4 0 23.0642 19.3635 0 1.55996 4 3 0 0.0035 0.0031 180 1.55743 5 2 1 1.2774 1.8616 -180 1.55138 2 2 3 0.0015 0.0024 0 1.55077 5 1 2 1.7573 4.7609 180 1.52906 6 1 0 1.8099 5.1254 0 1.51933 6 0 1 0.0012 0.0046 0 1.51224 4 3 1 0.0019 0.0074 180 1.50409 4 0 3 13.0268 14.2409 0 1.4925 1 4 1 2.9758 2.765 -180 1.48739 3 3 2 0.4897 0.4545 -180 1.48732 2 4 0 0.0029 0.003 180 1.48052 6 1 1 1.4202 2.3253 180 1.4697 3 2 3 0.5527 1.9475 0 1.45491 4 1 3 0.0027 0.0078 0 1.45155 0 0 4 0.0037 0.0093 0 1.44929 2 4 1 0.0002 0.0025 0 1.43448 1 0 4 0.3673 4.1515 0 1.43236 0 3 3 0 0 0 1.41569 5 2 2 1.2583 3.2906 0 1.40753 1 3 3 0.0025 0.0082 180 1.3999 6 2 0 0.0026 0.0083 0 1.39993 1 1 4 1.1262 3.939 0 1.39605 2 0 4 0.0001 0.0003 180 1.38492 6 0 2 0.0001 0.0002 0 1.3781 0 4 2 4.3259 7.7615 -180 1.37366 4 3 2 0.0046 0.0077 0 1.37193 6 2 1 0.003 0.0035 -180 1.36081 1 4 2 0.6566 0.7451 0 1.35922 3 4 1 0.0585 0.0637 0 1.3576 5 3 1 1.4849 1.5342 180 1.35593 2 3 3 3.8173 3.891 -180 1.35552 2 1 4 4.7548 4.4072 180 1.35202 5 0 3 0.3791 0.3526 180 1.34741 4 2 3 11.6481 10.805 180 1.34637 6 1 2 0.1624 0.1494 0 1.34567 2 4 2 0.0021 0.0005 180 1.31849 5 1 3 1.2067 0.3045 -180 1.31706 3 0 4 4.2072 1.0439 -180 1.31536 0 2 4 0.0288 0.007 -180 1.31439 7 0 1 5.6347 1.3706 0 1.30807 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 -0.0452 -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: 0.12618 0.75000 0.50059 -0.86942 0.34740 0.13652 0.32370 1.00000 esds : 0.00186 0.00272 Thermal motion: names : Uiso values: 0.06808 esds : 0.00227 ; loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Saulius Gra\