#------------------------------------------------------------------------------ #$Date: 2026-08-17 00:22:08 +0100 (Mon, 17 Aug 2026) $ #$Revision: 306716 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577467.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_1577467 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_analytical 'C4 H2' _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 9.3478(20) _cell_length_b 5.9890(6) _cell_length_c 5.6746(11) _cell_measurement_temperature 5 _cell_volume 317.69(10) _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_pressure 100 _diffrn_ambient_temperature 5 _diffrn_measurement_device_type 'WOMBAT High Intensity Powder Diffractometer' _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 2.413 _diffrn_source_power 0.00 _exptl_crystal_density_diffrn 1.0466 _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 2023-03-10T14:53:21 _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 2025-09-29T12:34 _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 4 terms: 88584.941, -22721.359, 6066.498, 1680.963, ; _pd_proc_ls_pref_orient_corr ; March-Dollase correction (Dollase, 1986): [010] refined to 0.829. ; _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 6.2(22)e2, -4(3)e2, 3.7(11)e2, 21.0(19), 0.000, 0.092(3), ; _pd_proc_ls_prof_R_factor 0.02541 _pd_proc_ls_prof_wR_expected 0.00799 _pd_proc_ls_prof_wR_factor 0.03570 _pd_spec_mount_mode transmission _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 4.500 _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_R_Fsqd_factor 0.24109 _refine_ls_shift/su_max 0.8828 _refine_ls_wR_factor_obs 0.03570 _reflns_d_resolution_high 1.311 _reflns_d_resolution_low 4.851 _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 NPD5K _cod_original_cell_volume 317.69(6) _cod_database_code 1577467 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 0.25113 0.75000 0.22002 1.0000 Uiso 0.0219 4 C2 C 0.17520 0.75000 0.39054 1.0000 Uiso 0.0219 4 C3 C 0.07826 0.75000 0.60824 1.0000 Uiso 0.0219 4 C4 C 0.00234 0.75000 0.77875 1.0000 Uiso 0.0219 4 H5 H -0.06503 0.75000 0.93006 1.0000 Uiso 0.0219 4 H6 H 0.31851 0.75000 0.06872 1.0000 Uiso 0.0219 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 1.19991 1_555 1_555 yes C1 H6 1.06473 1_555 1_555 yes C2 C1 1.19991 1_555 1_555 yes C2 C3 1.53192 1_555 1_555 yes C3 C2 1.53192 1_555 1_555 yes C3 C4 1.19991 1_555 1_555 yes C4 C3 1.19991 1_555 1_555 yes C4 H5 1.06473 1_555 1_555 yes H5 C4 1.06473 1_555 1_555 yes H6 C1 1.06473 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 118737.5834 115697.2059 115691.835 0.000000136658 17.12500 118086.8318 115626.8864 115621.4498 0.000000255368 17.25000 118360.2508 115561.9417 115556.4096 0.00000037007 17.37500 117845.6229 115491.4757 115485.8748 0.0000004826 17.50000 118296.0034 115426.3632 115420.6973 0.000000584033 17.62500 117981.0089 115355.7526 115350.0147 0.000000699799 17.75000 118061.1088 115290.5113 115284.7014 0.000000824711 17.87500 117751.7654 115219.7578 115213.8724 0.000000958774 18.00000 117107.4993 115154.4024 115148.4248 0.000000958936 18.12500 117929.5446 115083.5081 115077.4511 0.000000952846 18.25000 117224.587 115018.0028 115011.8707 0.000000967276 18.37500 117417.0027 114946.9695 114940.7539 0.000000966986 18.50000 117085.7489 114881.3367 114875.0422 0.000000973393 18.62500 116986.2562 114810.1662 114803.7839 0.000000980423 18.75000 117521.3721 114744.4155 114737.9423 0.000000977457 18.87500 116424.4509 114673.1103 114666.5441 0.000001001491 19.00000 116711.7472 114607.237 114600.5741 0.000001010191 19.12500 117430.4842 114535.7983 114529.0377 0.000001000025 19.25000 116270.1232 114469.7941 114462.9408 0.000001024558 19.37500 116334.292 114398.2244 114391.2677 0.000001034655 19.50000 115853.0884 114332.1002 114325.0453 0.000001047218 19.62500 115757.8509 114260.4015 114253.2372 0.000001057969 19.75000 115714.0705 114194.1594 114186.8909 0.000001053471 19.87500 115812.2408 114122.3703 114114.9493 0.000001048753 20.00000 116024.0121 114056.0123 114048.4806 0.000001026245 20.12500 116028.4723 113984.0626 113976.4071 0.000001018771 20.25000 115023.4778 113917.591 113909.8174 0.000001021271 20.37500 116004.3812 113845.5193 113837.6137 0.000000993893 20.50000 115565.2256 113778.9361 113770.9046 0.00000100019 20.62500 114763.6531 113706.7449 113698.5722 0.000000999917 20.75000 115258.5549 113640.0526 113631.745 0.000000978239 20.87500 115498.0714 113567.7446 113559.2856 0.000000975324 21.00000 115198.2153 113500.9457 113492.342 0.000000974367 21.12500 115352.9592 113428.5237 113419.7571 0.000000973183 21.25000 115538.2731 113361.621 113352.6984 0.000000968843 21.37500 115066.7715 113289.2495 113279.9898 0.000000976137 21.50000 114998.0278 113222.247 113212.8175 0.000000964931 21.62500 114695.9661 113149.6076 113139.9867 0.000000982154 21.75000 115030.9993 113082.5075 113072.7023 0.00000098078 21.87500 115315.1799 113009.7642 112999.7508 0.000000987456 22.00000 114823.7474 112942.57 112932.3559 0.000001005378 22.12500 114684.8857 112869.7268 112859.2854 0.000001017013 22.25000 114805.4357 112802.4423 112791.7814 0.000001031462 22.37500 114541.8781 112729.5036 112718.5935 0.000001055876 22.50000 113850.4221 112662.1334 112650.9819 0.000001084886 22.62500 114208.1069 112589.1047 112577.6782 0.000001085427 22.75000 114056.5103 112521.6553 112509.9604 0.000001094448 22.87500 114090.2641 112448.5425 112436.5426 0.000001100591 23.00000 113757.539 112381.0447 112368.7201 0.000001110472 23.12500 113866.6682 112307.8551 112295.1897 0.000001117035 23.25000 113078.6355 112240.2628 112227.2641 0.000001130188 23.37500 113423.1178 112167.0048 112153.6227 0.000001119838 23.50000 113618.3865 112099.3539 112085.5954 0.000001121596 23.62500 112889.4207 112026.038 112011.8446 0.000001134051 23.75000 112792.3329 111958.3394 111943.7171 0.000001140236 23.87500 112446.6798 111884.9787 111869.8586 0.000001151368 24.00000 112738.2995 111817.246 111801.6323 0.000001144622 24.12500 113111.7284 111743.8576 111727.6676 0.000001132576 24.25000 113155.4272 111676.1083 111659.3441 0.000001136808 24.37500 111998.5745 111602.7132 111585.2749 0.000001162442 24.50000 112568.9981 111534.9706 111516.8556 0.00000114947 24.62500 112553.5233 111461.5984 111442.6835 0.000001152273 24.75000 112144.5964 111393.8937 111374.1699 0.000001161431 24.87500 112116.1428 111320.5842 111299.8965 0.000001156388 25.00000 112439.0774 111252.9611 111231.2901 0.000001151346 25.12500 112409.201 111179.7706 111156.9169 0.000001153064 25.25000 112402.5532 111112.2913 111088.2192 0.000001150175 25.37500 112111.4889 111039.3015 111013.7479 0.000001151332 25.50000 111849.428 110972.0582 110944.9604 0.000001150364 25.62500 111662.6078 110899.3923 110870.3925 0.000001141991 25.75000 111424.5712 110832.5263 110801.5167 0.000001139361 25.87500 111187.4113 110760.3772 110726.8539 0.000001133752 26.00000 111366.9117 110694.1154 110657.8912 0.000001124743 26.12500 111290.8536 110622.8369 110583.1352 0.000001120783 26.25000 111547.4099 110557.562 110514.0871 0.00000110605 26.37500 110917.4519 110487.6318 110439.2393 0.000001116041 26.50000 111126.619 110424.0313 110370.1073 0.000001104815 26.62500 111007.7452 110356.5197 110295.1695 0.000001112051 26.75000 110686.0665 110295.992 110225.955 0.000001128486 26.87500 110198.9028 110233.58 110150.9287 0.000001145027 27.00000 110942.7236 110182.5257 110081.6334 0.000001128863 27.12500 110564.9045 110150.7608 110006.5201 0.000001140793 27.25000 110637.6484 110197.6801 109937.1453 0.000001143382 27.37500 111889.8067 110517.7078 109861.9469 0.000001126372 27.50000 114484.3813 111463.4357 109792.4941 0.000001087903 27.62500 119552.5962 113978.3893 109717.2119 0.000001005499 27.75000 129015.9851 118431.3702 109647.6827 0.000000868207 27.87500 143722.7599 125545.2577 109572.3185 0.000000715216 28.00000 158423.7188 132516.3549 109502.7142 0.000000603207 28.12500 165010.4203 137009.7668 109427.2695 0.000000568201 28.25000 156220.006 135842.9317 109357.5917 0.000000642837 28.37500 145019.5003 129410.3242 109282.0682 0.000000739786 28.50000 133466.2416 121866.5014 109212.3184 0.00000088222 28.62500 122345.7977 115265.2747 109136.7176 0.000001045586 28.75000 115619.3538 111668.9083 109066.8972 0.000001176005 28.87500 112061.7406 109891.2768 108991.2209 0.000001251669 29.00000 111995.3263 109278.7701 108921.3314 0.000001261689 29.12500 112248.5164 109032.979 108845.581 0.000001250625 29.25000 110691.707 108918.5633 108775.6239 0.00000127642 29.37500 111331.3252 108819.71 108699.8011 0.000001274837 29.50000 111399.7702 108731.8755 108629.7779 0.000001270511 29.62500 111372.2338 108638.7982 108553.8843 0.000001268319 29.75000 110649.0787 108556.3346 108483.7965 0.000001285037 29.87500 110172.1 108471.13 108407.8336 0.00000129203 30.00000 110515.6728 108395.399 108337.6827 0.000001263956 30.12500 110646.225 108315.2763 108261.6522 0.00000126238 30.25000 110183.9137 108242.3335 108191.4396 0.000001268385 30.37500 110217.7368 108163.9909 108115.3431 0.000001251363 30.50000 110209.7217 108092.1254 108045.0703 0.000001228819 30.62500 110084.4879 108014.7468 107968.9095 0.000001228376 30.75000 110117.6373 107943.5278 107898.578 0.000001221681 30.87500 110462.5313 107866.6401 107822.3544 0.000001208283 31.00000 110315.1424 107795.8784 107751.9657 0.000001183199 31.12500 110350.6347 107719.4204 107675.6809 0.00000118852 31.25000 110146.4327 107649.0096 107605.2364 0.000001196736 31.37500 109726.6201 107572.8949 107528.8921 0.000001205401 31.50000 110557.7369 107502.7768 107458.3934 0.000001193553 31.62500 109767.332 107426.9622 107381.991 0.000001198182 31.75000 109672.0164 107357.1124 107311.4396 0.000001187509 31.87500 110001.7011 107281.5866 107234.9809 0.000001176343 32.00000 109948.6299 107212.0085 107164.3781 0.000001196235 32.12500 109676.8803 107136.7919 107087.8647 0.000001180717 32.25000 110281.8727 107067.5408 107017.2122 0.000001152837 32.37500 109003.3036 106992.7698 106940.6455 0.000001184826 32.50000 109375.7587 106924.2687 106869.9447 0.000001185057 32.62500 109000.0578 106851.6916 106793.3265 0.00000120054 32.75000 108655.6599 106788.8408 106722.5789 0.000001236127 32.87500 108502.1277 106731.1245 106645.9108 0.00000125334 33.00000 109340.397 106694.0721 106575.1177 0.000001265004 33.12500 108702.9777 106673.4298 106498.4013 0.000001304723 33.25000 108704.8903 106660.9339 106427.5644 0.000001329346 33.37500 108552.4596 106626.5145 106350.8013 0.000001352295 33.50000 108099.7872 106554.1898 106279.922 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105415.1603 105018.8338 0.000001366096 35.75000 110873.4795 105482.5426 104947.6398 0.00000135412 35.87500 111840.8995 105844.0745 104870.4977 0.000001334659 36.00000 114966.1491 107017.8319 104799.2761 0.00000126609 36.12500 121443.2898 110623.2687 104722.105 0.000001139309 36.25000 131384.0469 117958.815 104650.8573 0.000000974828 36.37500 145825.6764 131332.2182 104573.6588 0.000000793463 36.50000 162184.9869 146353.1686 104502.3865 0.000000645798 36.62500 174443.7954 158528.9868 104425.1621 0.000000557039 36.75000 175901.1739 159739.3143 104353.8667 0.000000543313 36.87500 163086.9618 150681.4928 104276.6181 0.000000620513 37.00000 151559.1097 141382.5973 104205.3011 0.000000707787 37.12500 155858.9826 142266.4437 104128.0298 0.000000660347 37.25000 179400.0152 159025.2542 104056.6927 0.00000049678 37.37500 213903.9621 189890.729 103979.4004 0.000000354115 37.50000 243987.1079 215723.7134 103908.0445 0.000000273252 37.62500 252726.0482 222349.6362 103830.7329 0.000000252464 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82721.8898 71871.7688 0.000002457679 109.62500 82812.5936 84142.4098 71855.7086 0.000002387078 109.75000 84220.0346 84953.6852 71841.0889 0.000002298536 109.87500 84498.2735 85148.4942 71825.4735 0.000002268827 110.00000 84182.1977 84683.2918 71811.265 0.000002265372 110.12500 82800.5135 83603.9323 71796.096 0.000002344267 110.25000 80919.5402 82273.7871 71782.3003 0.000002462722 110.37500 79215.1784 80722.474 71767.5793 0.000002549706 110.50000 77916.5362 79393.3736 71754.1979 0.000002627371 110.62500 77596.9629 78229.4741 71739.9264 0.00000265309 110.75000 76928.9908 77481.9921 71726.9608 0.000002697543 110.87500 76990.928 77020.8285 71713.1405 0.000002703969 111.00000 77201.7769 76848.8107 71700.5921 0.000002708594 111.12500 77275.2318 76818.2351 71687.2246 0.000002672833 111.25000 77984.2824 76815.8983 71675.095 0.000002605397 111.37500 78360.3876 76729.4424 71662.1819 0.000002573267 111.50000 77742.3958 76511.6106 71650.4724 0.000002554515 111.62500 77677.286 76114.0203 71638.0154 0.0000025608 111.75000 76849.2312 75628.4543 71626.7276 0.000002590591 111.87500 76033.3274 75033.1503 71614.7282 0.000002613507 112.00000 75771.5523 74477.3381 71603.8636 0.00000262811 112.12500 75190.7549 73922.473 71592.3234 0.000002692688 112.25000 74857.5484 73485.8555 71581.8834 0.000002764308 112.37500 74131.0056 73109.4029 71570.804 0.00000284927 112.50000 73938.8682 72848.4008 71560.7902 0.00000290275 112.62500 73618.0008 72645.9148 71550.1733 0.000002947972 112.75000 73890.375 72519.1969 71540.587 0.000002955924 112.87500 73210.1503 72437.2227 71530.4342 0.000003027839 113.00000 73599.0848 72412.7428 71521.277 0.000002994783 113.12500 72686.9756 72453.0552 71511.5898 0.000003024815 113.25000 72707.298 72570.9952 71502.8633 0.000003022287 113.37500 73159.9923 72813.7642 71493.6433 0.000002961778 113.50000 73422.8491 73169.8115 71485.3488 0.00000293104 113.62500 73849.9499 73721.4727 71476.5977 0.000002866065 113.75000 75503.1988 74392.6346 71468.7368 0.000002748512 113.87500 76054.7906 75284.6024 71460.4562 0.000002704216 114.00000 77024.0348 76228.3143 71453.0302 0.000002663321 114.12500 78030.465 77320.2677 71445.2217 0.000002613512 114.25000 78578.5246 78319.0501 71438.2323 0.000002560005 114.37500 79251.9084 79298.1329 71430.8974 0.000002515998 114.50000 79661.1447 80025.8808 71424.346 0.000002481248 114.62500 80475.2604 80554.9562 71417.4865 0.000002442108 114.75000 79574.0248 80777.4216 71411.3745 0.00000247435 114.87500 78868.9054 80745.8292 71404.9918 0.000002508486 115.00000 77700.0398 80508.7221 71399.3208 0.000002574643 115.12500 77425.8024 80086.8816 71393.4167 0.000002588522 115.25000 76214.6352 79593.6199 71388.1881 0.00000267129 115.37500 75424.4536 78984.0526 71382.7641 0.00000271725 115.50000 74512.61 78369.5883 71377.9794 0.000002794261 115.62500 74274.4311 77656.8352 71373.0371 0.00000283273 115.75000 73602.5516 76963.5864 71368.6979 0.000002893441 115.87500 73383.4968 76191.009 71364.2389 0.000002924414 116.00000 72932.6754 75480.2222 71360.3465 0.000002965142 116.12500 72908.4007 74741.9362 71356.3725 0.000002970183 116.25000 72539.0957 74116.2718 71352.9285 0.000002998629 116.37500 72480.1645 73525.3593 71349.441 0.000003002431 116.50000 72177.946 73078.6904 71346.4468 0.000003017856 116.62500 71888.0721 72715.4004 71343.4474 0.000003034134 116.75000 71524.9907 72497.3456 71340.9046 0.000003073921 116.87500 71606.2945 72389.1479 71338.395 0.000003067966 117.00000 71885.6622 72404.5661 71336.305 0.000003061402 117.12500 72497.347 72539.6687 71334.2867 0.000003007852 117.25000 72289.108 72764.6598 71332.651 0.000003040893 117.37500 72727.0866 73102.2155 71331.1257 0.000003047984 117.50000 72982.8522 73481.2653 71329.9458 0.000003025471 117.62500 73847.2629 73935.976 71328.9151 0.000002966079 117.75000 73398.2509 74363.4233 71328.1924 0.000003009682 117.87500 74036.8667 74792.33 71327.6578 0.000002945907 118.00000 74368.2417 75116.647 71327.394 0.000002917383 118.12500 75031.5216 75349.6764 71327.3572 0.000002850032 118.25000 75087.4499 75429.0921 71327.5535 0.00000282613 118.37500 75013.6053 75357.3053 71328.0161 0.000002820349 118.50000 74611.9678 75155.3686 71328.6741 0.000002859882 118.62500 74258.7566 74819.9509 71329.6377 0.00000287713 118.75000 73549.3532 74441.0077 71330.7589 0.000002941258 118.87500 73615.3882 74002.9991 71332.2251 0.000002924733 119.00000 73036.9323 73615.3739 71333.811 0.000002960372 119.12500 72327.5415 73255.5101 71335.7814 0.000003009851 119.25000 71694.2966 73010.1597 71337.8335 0.000003056743 119.37500 71826.8001 72865.4894 71340.3097 0.000003073932 119.50000 71798.0716 72861.1493 71342.8294 0.000003073402 119.62500 72768.6363 73008.4642 71345.813 0.000003002867 119.75000 72368.0325 73288.977 71348.8019 0.000003031919 119.87500 73250.2606 73745.7759 71352.2945 0.000002955865 120.00000 73933.638 74296.4396 71355.754 0.000002889987 120.12500 73954.5549 75007.1978 71359.7572 0.000002856115 120.25000 74971.9366 75733.9809 71363.6888 0.00000274766 120.37500 75381.9446 76546.4664 71368.2043 0.000002625072 120.50000 76372.4241 77264.0405 71372.6094 0.000002524952 120.62500 76809.5507 77938.8475 71377.6388 0.000002440335 120.75000 77560.0978 78407.9252 71382.5189 0.000002387354 120.87500 78245.2828 78695.0274 71388.0637 0.000002321854 121.00000 77824.5512 78726.8353 71393.4204 0.000002266136 121.12500 77952.543 78506.2246 71399.4823 0.000002286251 121.25000 77836.5602 78092.6846 71405.317 0.000002319865 121.37500 77000.758 77469.7986 71411.8975 0.000002421322 121.50000 76649.0115 76792.9704 71418.2118 0.000002468673 121.62500 75836.5194 76019.4485 71425.3125 0.000002547967 121.75000 75220.5694 75327.655 71432.1078 0.000002575905 121.87500 74907.0093 74659.0026 71439.7304 0.00000261183 122.00000 74360.453 74156.0942 71447.0081 0.000002744465 122.12500 73391.2178 73765.7826 71455.1542 0.000002802449 122.25000 73413.9622 73564.0761 71462.9159 0.00000279158 122.37500 72807.2744 73523.7442 71471.5871 0.00000278086 122.50000 72756.5856 73647.9898 71479.8342 0.000002801193 122.62500 73445.7922 73945.6476 71489.0321 0.000002762954 122.75000 74152.6449 74353.0346 71497.7661 0.000002746495 122.87500 74449.1194 74910.1186 71507.4923 0.000002746934 123.00000 75518.074 75498.8677 71516.7147 0.000002669792 123.12500 76172.575 76173.9287 71526.9708 0.000002660244 123.25000 76343.8872 76786.9689 71536.6831 0.000002632998 123.37500 77027.3299 77387.4695 71547.4707 0.000002612224 123.50000 77795.3574 77836.5761 71557.6743 0.000002571709 123.62500 77868.2179 78164.1174 71568.9951 0.000002546745 123.75000 78590.4477 78291.2401 71579.6916 0.000002485589 123.87500 77554.2433 78226.8125 71591.547 0.000002531684 124.00000 77848.9954 77989.2405 71602.7378 0.000002498981 124.12500 78028.5946 77567.5442 71615.1296 0.000002490963 124.25000 76328.7387 77063.9082 71626.8163 0.00000260887 124.37500 76242.5886 76441.5052 71639.746 0.000002614294 124.50000 76026.3152 75837.8453 71651.9299 0.000002628665 124.62500 74883.3112 75193.3253 71665.3992 0.000002710152 124.75000 74302.7973 74636.2399 71678.0819 0.000002742742 124.87500 74066.1883 74096.0145 71692.0923 0.000002767377 125.00000 73591.6281 73666.6798 71705.2753 0.000002786855 125.12500 73637.6162 73280.0185 71719.8284 0.000002762615 125.25000 73450.083 72992.4703 71733.5132 0.000002764983 125.37500 72565.567 72748.3529 71748.6107 0.000002823599 125.50000 72903.0632 72576.2444 71762.7986 0.000002757666 125.62500 72758.101 72436.9785 71778.4421 0.000002778145 125.75000 72623.8942 72343.0943 71793.1348 0.000002772586 125.87500 72679.3002 72270.7666 71809.3258 0.000002756282 126.00000 72723.6835 72224.9625 71824.5247 0.000002738012 126.12500 73003.2491 72192.8762 71841.2649 0.000002714822 126.25000 72984.3925 72175.996 71856.9714 0.000002702599 126.37500 72264.0514 72168.7134 71874.2624 0.000002752118 126.50000 72391.8455 72170.3249 71890.4781 0.000002761985 126.62500 72765.3129 72179.6233 71908.3215 0.000002736596 126.75000 72723.4864 72194.2162 71925.0478 0.000002738706 126.87500 72332.2349 72215.7884 71943.4452 0.000002774731 127.00000 72418.2102 72240.6024 71960.6837 0.000002773464 127.12500 72698.6987 72272.6045 71979.6367 0.000002751264 127.25000 72514.7464 72306.9678 71997.3887 0.000002779163 127.37500 72956.8177 72349.8683 72016.899 0.000002763786 127.50000 73089.7433 72395.4819 72035.1661 0.00000275329 127.62500 72195.0232 72452.7955 72055.2351 0.00000283309 127.75000 72874.6863 72514.835 72074.0188 0.000002798063 127.87500 73078.8607 72594.8439 72094.6483 0.000002792012 128.00000 73154.136 72684.0937 72113.95 0.000002807596 128.12500 73778.3807 72802.7954 72135.1415 0.000002771059 128.25000 73421.4626 72938.9763 72154.9628 0.000002800599 128.37500 74125.506 73124.3327 72176.7179 0.000002764565 128.50000 73528.0828 73340.5401 72197.0603 0.000002794348 128.62500 73751.9151 73637.603 72219.3806 0.000002754783 128.75000 73792.1664 73984.9114 72240.2454 0.000002743357 128.87500 74700.4234 74459.9415 72263.1326 0.000002685984 129.00000 74507.8766 75009.5095 72284.5214 0.000002688017 129.12500 74964.8271 75749.4 72307.9771 0.000002651956 129.25000 75714.6071 76588.4234 72329.8913 0.00000260126 129.37500 76058.0317 77691.3178 72353.917 0.000002541926 129.50000 77777.3887 78908.9524 72376.3583 0.000002440392 129.62500 78367.9729 80463.0032 72400.9556 0.000002414966 129.75000 79925.5787 82125.5111 72423.9253 0.000002338487 129.87500 81397.1112 84177.2394 72449.0959 0.000002250726 130.00000 82904.1785 86296.0367 72472.5955 0.000002200571 130.12500 84378.6513 88814.9205 72498.341 0.000002135516 130.25000 86543.9052 91315.4845 72522.372 0.00000203829 130.37500 89148.7452 94165.3374 72548.694 0.000001945707 130.50000 91637.9337 96869.1219 72573.2578 0.000001864525 130.62500 94422.2707 99801.8993 72600.1579 0.000001757932 130.75000 96994.8036 102436.4384 72625.2561 0.000001673339 130.87500 100591.6892 105122.6999 72652.7359 0.000001557086 131.00000 102785.9682 107368.2697 72678.37 0.0000014844 131.12500 105321.1481 109466.6595 72706.4311 0.000001403551 131.25000 107199.0414 111033.793 72732.6024 0.000001338489 131.37500 108017.357 112278.2273 72761.2464 0.000001301132 131.50000 108551.3616 112975.1611 72787.9566 0.000001263178 131.62500 107577.6753 113217.8953 72817.1851 0.000001271934 131.75000 107455.0174 112961.0121 72844.4356 0.000001270559 131.87500 107108.7631 112168.2912 72874.2503 0.000001261849 132.00000 106130.6834 110984.1478 72902.0425 0.000001260965 132.12500 105276.0843 109256.5061 72932.4449 0.000001281821 132.25000 103076.0379 107309.1325 72960.7804 0.000001340895 132.37500 100594.8995 104897.0605 72991.7721 0.000001391977 132.50000 98162.788 102471.2661 73020.6523 0.000001453974 132.62500 95409.0485 99719.3323 73052.235 0.000001539246 132.75000 93444.407 97144.7564 73081.6615 0.000001600304 132.87500 90112.8356 94399.6666 73113.8366 0.000001714148 133.00000 88304.7393 91968.5987 73143.8108 0.000001812334 133.12500 86212.8677 89500.7888 73176.5801 0.000001903603 133.25000 84816.6179 87410.3657 73207.1035 0.000001978 133.37500 83120.718 85371.4055 73240.4686 0.000002062617 133.50000 82316.4512 83704.821 73271.5427 0.000002148013 133.62500 81227.9869 82128.8617 73305.5051 0.000002224201 133.75000 80105.0604 80874.2409 73337.1313 0.000002288788 133.87500 79116.4514 79712.8413 73371.6927 0.000002363518 134.00000 78458.9937 78803.4402 73403.8726 0.00000206451 134.12500 78162.0426 77971.5208 73439.0346 0.000001767605 134.25000 77296.3803 77325.2001 73471.7695 0.00000151171 134.37500 76993.0531 76736.5879 73507.5337 0.000001258161 134.50000 75766.6181 76280.3893 73540.8253 0.000000993964 134.62500 76758.6997 75865.6851 73577.1932 0.000000667587 134.75000 74530.6807 75545.2803 73611.0429 0.000000363823 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 15.2835 8.4156 -180 4.85078 2 0 0 0.0517 0.02 180 4.67391 0 1 1 0.0019 0.0005 0 4.11921 1 1 1 11.3623 8.4717 180 3.76946 2 1 0 50.9517 41.1919 0 3.68465 2 0 1 0.0169 0.0163 0 3.60772 2 1 1 31.8379 36.3037 -180 3.09033 0 2 0 67.0937 53.0603 -180 2.9945 0 0 2 36.9321 30.3383 180 2.83731 3 0 1 0.6141 0.2742 0 2.73127 1 0 2 5.4889 2.3553 0 2.715 1 2 1 7.9189 7.6423 0 2.54808 2 2 0 0.0148 0.0182 0 2.5214 3 1 1 0.456 0.2695 -180 2.48505 1 1 2 4.3528 2.5036 0 2.47277 2 0 2 0.0011 0.0008 180 2.42539 4 0 0 22.0093 12.3185 0 2.33696 2 2 1 0.0576 0.0148 180 2.30418 2 1 2 7.4759 4.3609 0 2.24804 4 1 0 0.0388 0.0229 0 2.17708 4 0 1 27.4111 16.704 0 2.16089 3 0 2 0.6111 1.2176 180 2.09788 0 2 2 15.6567 27.5504 0 2.05961 4 1 1 0.0229 0.0278 0 2.03263 3 2 1 0.2904 0.249 180 2.01796 1 2 2 2.379 2.1389 180 2.01136 3 1 2 0.8779 1.1585 0 1.97993 2 2 2 0.0022 0.0007 0 1.88473 0 3 1 0.0012 0.0004 -180 1.88319 1 0 3 0.0088 0.0073 0 1.85396 1 3 1 7.4537 6.9862 0 1.8461 4 2 0 11.6425 11.1865 180 1.84232 2 3 0 34.8354 33.9694 180 1.83588 0 1 3 0.0002 0.0001 0 1.80371 4 0 2 37.4548 20.0997 -180 1.80386 5 0 1 6.3516 4.2002 0 1.77568 1 1 3 0.0006 0.0005 0 1.77104 2 0 3 0.002 0.0021 180 1.75339 4 2 1 14.4818 15.1691 -180 1.75229 2 3 1 26.7374 29.9383 0 1.74674 4 1 2 0.0309 0.0309 180 1.72721 3 2 2 1.6186 1.1057 0 1.71819 5 1 1 8.3743 5.1006 0 1.70243 2 1 3 18.0889 10.4066 0 1.68276 3 0 3 9.4573 6.6349 -180 1.61693 3 3 1 0.2869 0.2222 0 1.61171 1 3 2 2.6466 2.0646 -180 1.60834 1 2 3 0.0027 0.0067 -180 1.57631 3 1 3 4.6622 5.568 0 1.56104 5 0 2 9.2755 11.1086 -180 1.56113 6 0 0 0.0294 0.031 -180 1.55797 4 2 2 26.4567 18.2527 0 1.54516 2 3 2 4.5697 3.5963 -180 1.54136 5 2 1 2.6561 3.8142 -180 1.52734 4 3 0 0.0125 0.0189 -180 1.5179 2 2 3 0.0014 0.0019 0 1.51309 5 1 2 10.9956 13.3644 180 1.51065 6 1 0 6.4767 7.0425 0 1.50779 6 0 1 0.0287 0.0269 0 1.50238 0 4 0 41.8415 39.7359 0 1.49725 4 0 3 35.8592 34.9569 0 1.47028 4 3 1 0.024 0.0229 180 1.46635 6 1 1 7.1001 5.9744 180 1.45723 3 3 2 1.0719 0.9554 -180 1.44619 1 4 1 5.2549 5.7232 -180 1.43065 4 1 3 0.0676 0.0829 0 1.42788 2 4 0 0.01 0.0136 180 1.42587 3 2 3 3.7201 6.0252 0 1.42276 0 0 4 0.0653 0.1201 180 1.41865 1 0 4 9.4331 10.8674 0 1.40259 5 2 2 9.6625 10.0878 0 1.3843 2 4 1 0.0111 0.0111 0 1.38289 6 2 0 0.029 0.0281 0 1.3821 0 3 3 0.0001 0.0001 -180 1.37307 1 1 4 11.4651 11.2796 0 1.36564 6 0 2 0.0147 0.0145 -180 1.36564 1 3 3 0.0005 0.0004 180 1.35849 2 0 4 0.0294 0.0246 0 1.3575 6 2 1 0.0213 0.0244 -180 1.34285 4 3 2 0.0239 0.0255 0 1.33841 6 1 2 0.9913 1.003 0 1.33146 5 0 3 0.4382 0.4386 180 1.32968 5 3 1 4.2587 4.2062 180 1.32677 0 4 2 21.3074 20.632 180 1.32419 2 1 4 12.0053 11.5946 180 1.32392 4 2 3 34.7017 31.7446 180 1.31977 2 3 3 9.8695 8.5819 -180 1.3174 3 4 1 0.2383 0.1865 0 1.31292 1 4 2 2.1005 1.6018 0 1.3111 loop_ _restr_rigid_body_id _restr_rigid_body_atom_site_label _restr_rigid_body_site_symmetry _restr_rigid_body_class_id 1 C4 1_555 1 2 C3 1_555 1 3 C2 1_555 1 4 C1 1_555 1 5 H6 1_555 1 6 H5 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: 0.12673 0.75000 0.49939 0.83913 -0.25864 -0.04649 -0.47624 1.00000 esds : 0.00105 0.00212 Thermal motion: names : Uiso values: 0.02189 esds : 0.00148 ; loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Saulius Gra\