#------------------------------------------------------------------------------ #$Date: 2021-05-07 08:38:19 +0300 (Fri, 07 May 2021) $ #$Revision: 265040 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022372.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_2022372 loop_ _publ_author_name 'Roy, Monalisa' 'Li, Keyao' 'Nisar, Madiha' 'Wong, Lawrence W.-Y.' 'Sung, Herman H.-Y.' 'Haynes, Richard K.' 'Williams, Ian D.' _publ_section_title ; Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621004460 _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'C7 H4 Br2 O3' _chemical_formula_sum 'C7 H4 Br2 O3' _chemical_formula_weight 295.92 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-04-29 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 103.350(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.3703(4) _cell_length_b 10.9444(4) _cell_length_c 14.8108(6) _cell_measurement_reflns_used 1826 _cell_measurement_temperature 100.02(10) _cell_measurement_theta_max 72.3040 _cell_measurement_theta_min 6.1460 _cell_volume 1635.55(11) _computing_cell_refinement 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.02(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.1788 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.936 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -111.00 -16.00 1.00 2.00 -- -39.95 -37.00 120.00 95 2 \w 14.00 109.00 1.00 2.00 -- 39.95 37.00 -90.00 95 3 \w 77.00 109.00 1.00 5.00 -- 104.18-111.00-180.00 32 4 \w 76.00 169.00 1.00 5.00 -- 104.18 61.00 -90.00 93 5 \w 40.00 127.00 1.00 5.00 -- 104.18 -61.00 -90.00 87 6 \w 35.00 125.00 1.00 5.00 -- 104.18 -61.00 120.00 90 7 \w 115.00 157.00 1.00 5.00 -- 104.18 77.00 120.00 42 ; _diffrn_measurement_device 'kappa diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0506609000 _diffrn_orient_matrix_UB_12 -0.1313553000 _diffrn_orient_matrix_UB_13 -0.0060456000 _diffrn_orient_matrix_UB_21 0.0083874000 _diffrn_orient_matrix_UB_22 -0.0174733000 _diffrn_orient_matrix_UB_23 0.1043978000 _diffrn_orient_matrix_UB_31 -0.1438359000 _diffrn_orient_matrix_UB_32 -0.0473067000 _diffrn_orient_matrix_UB_33 -0.0221572000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.936 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 2534 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.936 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.438 _diffrn_reflns_theta_min 6.142 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 0.80 _diffrn_source_power 0.040 _diffrn_source_target Cu _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 12.299 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78861 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.404 _exptl_crystal_description block _exptl_crystal_F_000 1120 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.514 _refine_diff_density_min -0.669 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 117 _refine_ls_number_reflns 1521 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0228 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0598 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1420 _reflns_number_total 1521 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dv3004sup10.txt _cod_data_source_block mona37cult _cod_original_cell_volume 1635.55(10) _cod_database_code 2022372 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'Br2 C8O3H6' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.791 _shelx_estimated_absorpt_t_min 0.578 _diffrn_oxdiff_digest_frames ; 0152f9656eff2c0e76b7c8399c4fb98bf900029f979 ; _diffrn_oxdiff_digest_hkl ; 01429c38181e791bf6a2f1d45c6e68beaca86d ; _reflns_odcompleteness_completeness 98.57 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C4(H4), C6(H6) ; _shelx_res_file ; mona37cult.res created by SHELXL-2014/7 TITL mona37CuLT C2/c in 100K CELL 1.54184 10.370321 10.944372 14.810775 90 103.3496 90 ZERR 8 0.000355 0.000362 0.000562 0 0.0038 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br O UNIT 56 32 16 24 EQIV $1 0.5-X,0.5-Y,-Z L.S. 10 PLAN 20 SIZE 0.02 0.02 0.05 TEMP -173 HTAB O3 O1 HTAB O2 O1_$1 CONF BOND $H fmap 2 acta OMIT -12 4 6 OMIT -8 8 11 REM REM REM WGHT 0.037100 FVAR 1.31848 BR1 3 0.817940 0.532001 0.278311 11.00000 0.01111 0.01414 = 0.02424 0.00110 -0.00328 0.00146 BR2 3 0.436168 0.861026 0.073836 11.00000 0.01509 0.00830 = 0.03087 -0.00021 -0.00665 0.00063 O1 4 0.389251 0.274207 0.081566 11.00000 0.01937 0.01134 = 0.01897 -0.00126 -0.00250 -0.00243 O2 4 0.252541 0.414497 0.001469 11.00000 0.01646 0.01049 = 0.02396 -0.00092 -0.00439 -0.00141 H2 2 0.212130 0.353351 -0.016100 11.00000 0.04563 O3 4 0.615304 0.348884 0.190613 11.00000 0.01651 0.00907 = 0.02580 0.00219 -0.00142 -0.00054 H3 2 0.561306 0.305205 0.160911 11.00000 0.03829 C1 1 0.448397 0.484213 0.101283 11.00000 0.01344 0.00954 = 0.01705 -0.00350 0.00178 -0.00226 C2 1 0.571138 0.462279 0.162994 11.00000 0.01663 0.01123 = 0.01431 0.00302 0.00350 0.00339 C3 1 0.651596 0.561903 0.197701 11.00000 0.00867 0.01588 = 0.01797 0.00059 0.00113 0.00172 C4 1 0.613434 0.680639 0.173522 11.00000 0.01271 0.01216 = 0.01747 -0.00133 0.00006 -0.00269 AFIX 43 H4 2 0.668899 0.747427 0.198325 11.00000 -1.20000 AFIX 0 C5 1 0.491100 0.700199 0.111607 11.00000 0.01662 0.00713 = 0.01755 0.00084 0.00279 0.00244 C6 1 0.410011 0.604258 0.075657 11.00000 0.01298 0.01401 = 0.01529 -0.00098 -0.00117 0.00127 AFIX 43 H6 2 0.327689 0.619413 0.033305 11.00000 -1.20000 AFIX 0 C7 1 0.360996 0.380773 0.061387 11.00000 0.01405 0.01562 = 0.01359 -0.00454 0.00124 -0.00110 HKLF 4 REM mona37CuLT C2/c in 100K REM R1 = 0.0228 for 1420 Fo > 4sig(Fo) and 0.0248 for all 1521 data REM 117 parameters refined using 0 restraints END WGHT 0.0373 0.0000 REM Highest difference peak 0.514, deepest hole -0.669, 1-sigma level 0.111 Q1 1 0.8671 0.5551 0.2219 11.00000 0.05 0.51 Q2 1 0.3945 0.8549 0.1210 11.00000 0.05 0.51 Q3 1 0.4035 0.4305 0.0894 11.00000 0.05 0.49 Q4 1 0.8607 0.4781 0.2088 11.00000 0.05 0.41 Q5 1 0.9343 0.6391 0.2047 11.00000 0.05 0.36 Q6 1 0.0636 0.4770 0.0071 11.00000 0.05 0.35 Q7 1 0.8470 0.5126 0.3789 11.00000 0.05 0.34 Q8 1 0.7745 0.5687 0.3408 11.00000 0.05 0.34 Q9 1 0.4723 0.8293 0.0067 11.00000 0.05 0.34 Q10 1 0.4008 0.9185 0.1495 11.00000 0.05 0.33 Q11 1 0.4528 0.9127 0.0005 11.00000 0.05 0.33 Q12 1 0.7891 0.4677 0.3411 11.00000 0.05 0.33 Q13 1 0.4121 0.8777 0.2157 11.00000 0.05 0.32 Q14 1 0.6880 0.4883 0.2892 11.00000 0.05 0.32 Q15 1 0.7480 0.3894 0.1431 11.00000 0.05 0.31 Q16 1 0.5873 0.4277 0.1778 11.00000 0.05 0.30 Q17 1 0.5200 0.8540 -0.0083 11.00000 0.05 0.30 Q18 1 0.8148 0.4827 0.1384 11.00000 0.05 0.30 Q19 1 0.4003 0.8510 -0.0178 11.00000 0.05 0.30 Q20 1 0.6667 0.3742 0.1153 11.00000 0.05 0.30 ; _shelx_res_checksum 88449 _shelx_hkl_file ; 0 0 -1-6.84482 17.8361 1 0 0 -2 2541.29 132.208 1 0 0 -3 101.633 59.4785 1 0 0 -4 3909.74 251.108 1 0 0 5 55.0178 57.4123 2 0 0 6 108697. 1669.43 2 0 0 7-13.4537 73.8140 2 0 0 8 53383.3 1403.70 2 0 0 9 65.0856 113.544 2 0 0 10 15444.2 495.453 4 0 0 10 13499.0 800.422 2 0 0 11 79.3065 97.2284 4 0 0 11-4.51814 82.8700 2 0 0 12 7540.91 641.730 2 0 0 12 10358.0 492.068 4 0 0 13 116.444 96.7204 4 0 0 14 44170.9 1054.39 4 0 0 15 21.4912 93.0701 4 0 0 16 924.792 143.998 4 0 0 17-22.8312 53.8118 4 0 -2 1 1355.22 122.151 2 0 -2 -1 1156.75 95.9588 1 0 -2 2 92306.7 1040.29 2 0 -2 -2 91376.3 908.701 1 0 -2 -3 152960. 1356.01 1 0 -2 3 152087. 1540.02 2 0 2 4 66042.6 1034.25 2 0 -2 4 65950.8 1139.36 2 0 -2 -4 66303.5 1037.50 1 0 -2 -5 18097.7 612.023 1 0 2 5 18189.1 612.459 2 0 -2 5 18385.5 673.947 2 0 -2 6 249.315 113.566 2 0 2 6 311.117 115.769 2 0 -2 -6 163.933 92.5372 1 0 -2 7 1174.10 222.728 2 0 2 7 1146.52 204.280 2 0 -2 -7 1080.41 203.838 1 0 2 8 8098.50 539.537 2 0 -2 8 7238.00 547.073 2 0 -2 9 26451.4 1095.31 2 0 2 9 25336.6 1021.27 2 0 -2 10 1307.79 271.007 2 0 2 10 1482.81 172.947 4 0 2 11 29317.5 758.149 4 0 -2 11 28498.9 1229.39 2 0 -2 11 30524.0 749.062 4 0 -2 12 8005.96 412.033 4 0 2 12 8042.85 431.063 4 0 2 13 117.356 97.6838 4 0 -2 13 26.3338 78.6699 4 0 2 14 6131.60 393.976 4 0 -2 14 6840.27 393.199 4 0 -2 15 254.339 101.641 4 0 2 15 150.119 92.4332 4 0 2 16 8980.89 394.995 4 0 -2 16 9172.00 374.056 4 0 2 17 9745.60 325.429 4 0 -2 17 9671.67 302.922 4 0 -4 0 14162.3 448.425 1 0 -4 -1 61476.9 890.311 1 0 -4 1 60956.1 1020.33 2 0 -4 -2 129575. 1359.92 1 0 -4 2 130328. 1578.90 2 0 -4 -3 11245.2 437.465 1 0 -4 3 12110.2 524.235 2 0 -4 -4 11190.0 466.975 1 0 -4 4 11599.2 547.850 2 0 -4 -5 52351.8 1100.66 1 0 -4 5 54735.2 1269.80 2 0 -4 6 4830.27 414.183 2 0 -4 -6 4858.51 368.523 1 0 -4 -7 1693.63 241.789 1 0 -4 7 1498.30 252.131 2 0 -4 -8 45071.3 1272.17 1 0 -4 8 42646.5 1378.70 2 0 4 9 13080.2 416.496 4 0 4 -9 13296.5 406.973 6 0 -4 9 13650.7 813.762 2 0 4 10 1439.84 166.574 4 0 -4 10 1717.59 301.292 2 0 -4 10 1801.66 162.556 4 0 -4 11 54.6953 56.9768 4 0 4 11 38.7356 75.7967 4 0 -4 11 133.194 116.942 2 0 -4 12 18638.1 569.821 4 0 4 12 17771.8 602.405 4 0 4 13 10116.6 455.596 4 0 -4 13 10675.0 426.907 4 0 -4 14 3576.76 238.670 4 0 4 14 3166.96 251.994 4 0 -4 15 9998.61 341.208 4 0 4 15 10276.1 398.834 4 0 4 16 16414.0 413.630 4 0 -4 -16 16819.7 401.425 5 0 -6 0 34675.1 877.140 2 0 -6 0 35297.6 820.036 1 0 -6 1 111627. 1606.27 2 0 -6 -1 109560. 1428.92 1 0 -6 -2 9034.86 418.425 1 0 -6 2 8421.19 456.212 2 0 -6 2 9317.03 471.394 1 0 -6 -3 882.572 140.987 1 0 -6 3 928.876 165.924 2 0 -6 4 1132.08 199.970 2 0 -6 -4 1018.38 160.305 1 0 -6 -5 62104.1 1236.13 1 0 -6 5 61826.1 1443.40 2 0 -6 6 11048.1 639.775 2 0 -6 -7 1650.73 161.197 5 0 -6 7 2018.88 193.532 5 0 -6 7 2120.47 291.260 2 0 -6 8 6192.15 510.178 2 0 -6 -8 6107.03 317.557 7 0 -6 9 15326.1 795.440 2 0 -6 -9 15948.6 510.829 7 0 -6 -10 39.6251 65.2862 7 0 -6 -11 346.005 82.1474 7 0 -6 -12 11.3871 66.9746 5 0 -6 -13 14118.6 475.244 5 0 -6 -14 237.021 73.4601 5 0 -6 -15 5229.48 190.061 5 0 -8 0 19618.2 494.206 7 0 -8 0 18967.0 518.841 5 0 -8 -1 7075.74 315.482 7 0 -8 1 6904.19 280.023 7 0 -8 -1 7210.20 316.500 5 0 -8 1 6544.05 307.398 5 0 -8 2 17685.4 430.873 7 0 -8 -2 18377.2 527.125 7 0 -8 -2 18142.8 507.366 5 0 -8 2 18541.2 530.063 5 0 -8 -3 75628.6 1056.80 5 0 -8 3 74559.2 1116.61 5 0 -8 -3 75992.1 1101.75 7 0 -8 4 2229.75 205.621 5 0 -8 -4 2111.07 190.129 5 0 -8 -4 2217.73 202.105 7 0 -8 5 3303.74 255.406 5 0 -8 -5 3387.32 256.636 7 0 -8 -5 3270.08 242.349 5 0 -8 6 34919.3 843.483 5 0 -8 -6 34662.4 798.197 5 0 -8 -6 36465.1 838.212 7 0 -8 -7 2401.50 229.188 7 0 -8 -7 2106.23 207.614 5 0 -8 -8 13270.6 517.502 7 0 -8 -8 14060.6 515.594 5 0 -8 -9 7396.25 371.352 5 0 -8 -9 7423.41 374.526 7 0 -8 -10 509.906 108.415 5 0 -8 -10 570.893 110.764 7 0 -8 -11 9555.59 385.373 5 0 -8 -11 9616.46 351.256 7 0 -8 -12 4629.25 233.210 5 0 -8 -12 4344.55 194.496 7 0 -10 0 33565.8 779.168 5 0 -10 0 33017.5 728.061 7 0 -10 -1 1286.24 160.112 5 0 -10 -1 1176.09 151.083 7 0 -10 1 1429.04 154.870 7 0 -10 1 1259.15 164.537 5 0 -10 -2 1827.76 192.731 7 0 -10 2 1731.11 188.503 5 0 -10 -2 1562.29 175.871 5 0 -10 3 65698.8 1117.70 5 0 -10 -3 66931.2 1094.46 5 0 -10 -3 65536.2 1133.31 7 0 -10 -4 740.893 132.303 5 0 -10 4 583.094 127.987 5 0 -10 -4 656.146 130.429 7 0 -10 -5 97.8577 65.5991 5 0 -10 5 179.307 81.3740 5 0 -10 -5 145.805 77.9072 7 0 -10 -6 9356.52 439.198 7 0 -10 -6 8956.19 382.504 5 0 -10 -7 1382.82 151.965 5 0 -10 -7 1563.71 178.917 7 0 -10 -8 12425.4 398.336 5 0 -10 -8 12478.0 455.379 7 0 -10 -9 9150.59 354.312 7 0 -10 -10 50.1919 43.6756 7 0 -10 -11 10844.6 256.304 7 0 -12 0 29505.1 576.228 5 0 -12 1 24731.8 532.105 5 0 -12 -1 24780.9 511.380 5 0 -12 2 2402.87 168.611 5 0 -12 3 4635.51 229.651 5 0 -12 -5 17627.8 454.689 7 0 -12 -6 14453.2 384.391 7 -1 1 18 44.6846 40.1116 4 -1 1 17 1296.28 145.670 4 -1 -1 17 1234.12 131.954 4 -1 1 16 3333.66 267.838 4 -1 -1 16 3702.80 267.155 4 -1 1 15 461.889 136.651 4 -1 -1 15 675.821 135.733 4 -1 -1 14 34127.0 897.626 4 -1 1 14 34398.9 939.389 4 -1 -1 13 675.002 144.324 4 -1 1 13 686.737 159.906 4 -1 -1 12 11251.0 776.688 2 -1 1 12 12371.2 521.770 4 -1 -1 12 12674.6 509.359 4 -1 1 11 13441.1 504.269 4 -1 -1 11 14400.0 508.060 4 -1 -1 10 33590.4 1255.80 2 -1 1 10 34169.0 726.467 4 -1 1 10 33705.5 1257.65 2 -1 -1 9 5979.08 507.897 2 -1 1 9 6255.35 513.364 2 -1 1 8 42359.1 1236.89 2 -1 -1 8 43197.8 1247.00 2 1 -1 -8 42786.1 1244.22 1 -1 -1 7 17577.0 733.731 2 -1 1 7 18441.6 749.573 2 1 -1 -7 18294.7 762.216 1 -1 1 6 909.326 167.117 2 1 -1 -6 737.091 155.224 1 -1 -1 6 740.234 158.463 2 -1 1 5 4353.37 306.864 2 1 -1 -5 4291.97 306.266 1 -1 -1 5 4798.15 317.338 2 1 1 -4 1033.22 139.621 1 1 -1 -4 1210.20 149.509 1 -1 -1 4 1228.21 145.560 2 1 -1 -3 31868.1 624.754 1 1 1 -3 30534.1 543.108 1 -1 -1 3 31812.8 577.590 2 1 -1 -2 1101.23 108.761 1 -1 -1 2 1043.64 86.8326 2 1 1 -2 1075.26 85.8013 1 1 -1 -1 6178.95 219.995 1 1 1 -1 5949.52 120.458 1 -1 -1 1 6153.81 131.005 2 1 1 1 5259.28 140.744 2 1 1 2 282.559 59.2684 2 1 1 3 77813.3 939.580 2 1 -1 4 42669.7 943.193 2 1 1 4 44042.5 840.468 2 1 -1 5 10360.5 520.994 2 1 1 5 10416.6 467.513 2 1 1 6 100450. 1609.61 2 1 -1 6 103908. 1789.64 2 1 -1 7 4590.14 413.888 2 1 1 7 4263.40 367.585 2 1 1 8 19902.4 846.398 2 1 -1 8 18530.7 881.406 2 1 1 9 7758.30 566.391 2 1 -1 9 7394.98 590.039 2 -1 1 -10 45861.0 902.469 6 1 -1 10 45207.6 1493.38 2 1 1 10 48278.4 1465.19 2 1 1 10 46943.7 914.170 4 1 -1 11 2837.69 400.234 2 1 1 11 2818.58 377.344 2 1 -1 11 2880.60 253.907 4 1 1 11 2584.22 236.138 4 1 1 12 13318.2 565.269 4 1 -1 12 13983.5 578.077 4 1 -1 13 1461.19 217.458 4 1 1 13 1330.44 197.617 4 1 1 14 1804.00 225.839 4 1 -1 14 1742.92 222.663 4 1 -1 15 201.981 95.1992 4 1 1 15 145.882 96.1453 4 1 -1 16 579.979 118.346 4 1 1 16 613.999 117.118 4 1 -1 17 2422.13 159.356 4 1 1 17 2622.29 165.644 4 -1 3 17 3983.45 205.828 4 -1 3 16 1467.18 164.588 4 -1 -3 16 1376.40 133.199 4 -1 -3 15 125.702 73.2524 4 -1 3 15 49.4635 84.5207 4 -1 -3 14-16.8095 72.6582 4 -1 3 14 203.030 105.230 4 -1 -3 13 6202.22 344.435 4 -1 3 13 5613.90 379.075 4 -1 -3 12 39061.9 827.931 4 -1 3 12 36289.1 907.039 4 -1 3 11 24311.3 690.554 4 -1 -3 11 24082.7 605.451 4 -1 -3 11 25074.1 1141.75 2 -1 -3 10 11346.5 373.572 4 -1 -3 10 11210.7 728.540 2 -1 3 10 11269.4 440.538 4 -1 -3 9 4285.82 426.812 2 1 -3 -9 4576.63 458.714 1 -1 -3 8 6472.78 496.191 2 1 -3 -8 6834.21 521.022 1 1 -3 -7 41495.3 1183.87 1 -1 -3 7 41028.4 1153.93 2 -1 -3 6 98302.9 1640.20 2 1 -3 -6 97765.2 1674.15 1 1 -3 -5 7540.49 435.659 1 -1 -3 5 7355.44 403.001 2 1 -3 -4 92.9752 106.516 1 -1 -3 4 98.5361 70.9655 2 -1 -3 3 5099.13 263.217 2 1 -3 -3 5274.51 317.248 1 1 -3 -2 7123.82 343.843 1 -1 -3 2 7406.71 264.768 2 -1 -3 1 867.555 85.3212 2 1 -3 -1 605.811 119.593 1 -1 -3 0 2116.27 103.388 1 -1 -3 -1 4835.98 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449.176 3 -9 3 -3 12165.8 514.189 6 -9 -3 -4 13214.9 542.581 3 -9 3 -4 13780.2 530.756 6 -9 3 -5 1802.29 192.234 6 -9 3 -6 2073.48 191.928 6 -9 3 -7 12422.9 413.131 6 -9 3 -8 50998.6 705.455 6 -9 5 13 2094.77 148.069 6 -9 5 12 6212.37 290.757 6 -9 5 11 401.890 103.415 6 -9 5 10 1782.64 196.452 6 -9 5 9 25292.5 730.005 6 -9 5 8 374.934 105.924 6 -9 5 7 94.8974 90.1718 6 -9 5 6 6574.04 401.153 6 -9 5 5 435.364 129.347 6 -9 5 4 533.563 139.883 6 -9 -5 3 12174.7 433.416 3 -9 5 3 12428.5 541.096 6 -9 -5 2 3626.92 255.881 3 -9 5 2 3372.89 291.119 6 -9 -5 1 27667.8 706.067 3 -9 5 1 26515.6 780.312 6 -9 5 0 456.304 126.307 6 -9 -5 0 653.491 130.016 3 -9 -5 -1 11419.0 471.418 3 -9 5 -1 11493.8 505.808 6 -9 -5 -2 9994.10 438.919 3 -9 5 -2 10374.2 468.872 6 -9 5 -3 1057.59 157.064 6 -9 5 -4 3318.96 248.324 6 -9 5 -5 61038.0 974.292 6 -9 5 -6 1657.55 154.634 6 -9 5 -7 1493.23 126.226 6 -9 7 10 1890.78 132.824 6 -9 7 9 7219.44 283.458 6 -9 7 8 5198.78 260.007 6 -9 7 7 846.100 118.553 6 -9 7 6 4840.65 276.106 6 -9 7 5 1731.15 177.787 6 -9 7 4 3509.62 247.910 6 -9 7 3 1874.60 182.261 6 -9 7 2 319.002 92.5274 6 -9 7 1 14824.6 487.333 6 -9 7 0 11234.6 415.418 6 -9 7 -1 9099.11 364.376 6 -9 7 -2 5126.28 262.483 6 -9 7 -3 11506.7 364.214 6 -9 7 -4 4492.64 209.919 6 -9 7 -5 16234.2 345.888 6 -10 0 13-68.2795 37.1279 6 -10 0 12 41.9426 43.1231 6 -10 0 11 16.1686 50.2652 6 -10 0 10 25691.8 614.545 6 -10 0 9-46.5063 59.5800 6 -10 0 8 12411.6 456.143 6 -10 0 7 8.92377 64.3722 6 -10 0 6 1510.78 167.727 6 -10 0 5 52.9091 67.3108 6 -10 0 4 38352.4 782.543 6 -10 0 3-115.537 76.4346 6 -10 0 2 9743.54 385.110 6 -10 0 1-6.57757 58.0518 6 -10 0 0 954.084 121.956 6 -10 0 0 967.067 172.135 3 -10 0 -1-30.9580 49.9144 6 -10 0 -1-37.5176 85.1963 3 -10 0 -2 24829.0 731.002 3 -10 0 -2 25650.6 565.494 6 -10 0 -3 107.359 55.4621 6 -10 0 -3 61.6073 82.5081 3 -10 0 -4 13783.4 478.552 3 -10 2 13 584.367 87.9585 6 -10 2 12 2087.56 175.172 6 -10 2 11 5472.19 301.229 6 -10 2 10 8345.09 394.669 6 -10 2 9 168.360 91.9773 6 -10 2 8 6162.01 366.977 6 -10 2 7 20642.9 667.533 6 -10 2 6 20955.9 669.852 6 -10 2 5 4327.75 307.455 6 -10 2 4 23240.7 687.202 6 -10 -2 3 6306.73 384.964 3 -10 2 3 5894.10 349.098 6 -10 -2 2 11437.8 522.203 3 -10 2 2 12429.5 499.852 6 -10 -2 1 20654.1 702.653 3 -10 2 1 21104.1 641.788 6 -10 2 0 105.614 76.3891 6 -10 -2 0 147.485 95.0395 3 -10 2 -1 505.642 110.353 6 -10 -2 -1 368.641 115.752 3 -10 2 -1 359.530 120.034 3 -10 2 -2 166.045 78.2524 6 -10 -2 -2 80.3976 94.4703 3 -10 2 -2 62.2392 80.3617 3 -10 -2 -3 13206.5 511.287 3 -10 2 -3 13058.8 445.425 3 -10 2 -3 12851.0 446.141 6 -10 -2 -4 1247.82 161.032 3 -10 2 -4 1513.53 141.024 3 -10 2 -4 1240.03 135.033 6 -10 2 -5 11237.5 356.753 6 -10 2 -6 5169.52 217.296 6 -10 4 13 155.593 46.7555 6 -10 4 12 6682.06 268.941 6 -10 4 11 3013.31 210.741 6 -10 4 10 12.6103 70.8673 6 -10 4 9 9126.12 413.038 6 -10 4 8 5096.13 326.329 6 -10 4 7 5060.16 331.909 6 -10 4 6 31135.7 810.098 6 -10 4 5 11083.0 487.636 6 -10 4 4 38.0480 78.8866 6 -10 -4 4 100.170 63.3708 3 -10 -4 3 7850.90 363.882 3 -10 4 3 7919.59 411.802 6 -10 -4 2 9534.78 410.839 3 -10 4 2 10311.7 469.139 6 -10 4 1 120.173 88.3183 6 -10 -4 1 135.340 80.5649 3 -10 -4 0 15058.3 528.051 3 -10 4 0 14775.3 539.098 6 -10 -4 -1 1805.71 193.199 3 -10 4 -1 1771.19 159.785 3 -10 4 -1 1712.57 184.046 6 -10 -4 -2 22625.0 622.197 3 -10 4 -2 22810.0 622.837 6 -10 4 -3 43.1913 58.1193 6 -10 4 -4 2094.68 169.557 6 -10 4 -5 4575.97 223.310 6 -10 4 -6 213.816 54.0890 6 -10 6 10 2419.01 151.773 6 -10 6 9 28469.2 553.759 6 -10 6 8 1509.23 147.272 6 -10 6 7 2821.85 208.078 6 -10 6 6 3581.19 239.990 6 -10 6 5 3997.77 255.846 6 -10 6 4 9354.53 392.936 6 -10 6 3 24049.0 624.528 6 -10 6 2 216.918 81.7770 6 -10 6 1 941.783 131.077 6 -10 6 0 13.8512 50.8171 6 -10 6 -1 5299.52 267.020 6 -10 6 -2 8599.27 317.928 6 -10 6 -3 4600.56 212.236 6 -10 6 -4 10.4488 32.4912 6 -10 8 3 484.827 59.9140 6 -11 1 11 173.133 49.8212 6 -11 1 10 217.415 62.1595 6 -11 1 9 3776.42 213.014 6 -11 1 8 28.4546 49.2150 6 -11 1 7 5550.27 274.735 6 -11 1 6 244.453 72.9347 6 -11 1 5 1964.46 172.777 6 -11 -1 4 24260.5 694.638 3 -11 1 4 24463.3 581.130 6 -11 1 3-61.6223 56.5226 6 -11 -1 3 59.8927 77.0157 3 -11 -1 2 5186.54 329.690 3 -11 1 2 5680.39 276.774 6 -11 -1 1 11511.6 479.767 3 -11 1 1 11709.6 485.952 3 -11 1 1 11136.8 375.631 6 -11 -1 0 14123.6 520.318 3 -11 1 0 14741.4 520.067 3 -11 1 0 14306.4 407.448 6 -11 -1 -1 2912.97 231.285 3 -11 1 -1 2423.51 202.542 3 -11 1 -1 3102.77 181.418 6 -11 -1 -2 38546.6 763.099 3 -11 1 -2 39556.9 721.857 3 -11 1 -2 39293.6 572.543 6 -11 1 -3 874.311 81.6439 6 -11 -1 -3 840.481 109.539 3 -11 1 -3 865.849 105.623 3 -11 3 11 421.408 70.4700 6 -11 3 10 5459.31 243.954 6 -11 3 9 911.174 116.621 6 -11 3 8 4344.38 249.224 6 -11 3 7 2640.57 204.423 6 -11 -3 6 6659.06 266.006 3 -11 3 6 6774.36 327.641 6 -11 3 5 459.135 106.853 6 -11 -3 5 298.008 72.3451 3 -11 -3 4 6153.72 293.771 3 -11 3 4 6272.48 321.629 6 -11 -3 3 4257.52 257.852 3 -11 3 3 4668.82 275.531 6 -11 -3 2 18835.3 545.067 3 -11 3 2 19112.6 541.440 6 -11 -3 1 10366.8 405.063 3 -11 3 1 10510.1 403.079 3 -11 3 1 10408.3 387.056 6 -11 -3 0 22835.8 590.896 3 -11 3 0 22375.4 541.445 3 -11 3 0 22105.3 542.940 6 -11 -3 -1 3123.85 215.644 3 -11 3 -1 2869.25 179.329 3 -11 3 -1 2878.63 189.945 6 -11 3 -2 195.257 60.6727 6 -11 -3 -2 345.349 90.6441 3 -11 3 -2 262.210 49.6607 3 -11 3 -3 4049.33 188.667 6 -11 3 -4 34895.2 466.653 6 -11 5 10 1508.47 102.927 6 -11 5 9 681.157 84.7823 6 -11 5 8 13.7083 46.6864 6 -11 5 7 3264.45 196.866 6 -11 5 6 3645.30 217.097 6 -11 5 5 8339.10 330.679 6 -11 5 4 664.114 104.529 6 -11 5 3 18504.6 490.849 6 -11 5 2 4457.60 196.882 3 -11 5 2 5219.46 258.514 6 -11 5 1 111.458 57.8493 6 -11 5 0 4856.01 228.562 6 -11 5 -1 31183.5 534.177 6 -11 5 -2 642.827 77.2491 6 -12 0 8 9266.69 278.708 3 -12 0 7-55.3347 48.5744 3 -12 0 6 10698.1 359.239 3 -12 0 5 4.68284 53.9898 3 -12 0 4 3868.62 234.756 3 -12 0 3-9.84775 63.2557 3 -12 0 2 8058.25 327.828 3 -12 0 1-10.6675 47.3509 3 -12 0 0 4156.43 211.123 3 -12 0 -1 85.3502 50.0015 3 -12 2 8 9730.79 240.013 6 -12 2 7 5356.75 196.055 6 -12 -2 6 3226.88 158.363 3 -12 2 6 3444.76 166.083 6 -12 -2 5 4370.70 206.511 3 -12 2 5 4746.98 199.571 6 -12 2 4-23.5439 45.1462 6 -12 -2 4 54.4728 48.8769 3 -12 2 4 47.5990 55.2394 3 -12 2 3 773.616 83.3856 6 -12 -2 3 1002.97 114.849 3 -12 2 3 723.652 106.956 3 -12 2 2 362.420 60.9829 6 -12 -2 2 508.146 86.5373 3 -12 2 2 509.871 89.8942 3 -12 -2 1 16300.9 410.153 3 -12 2 1 16571.5 402.216 3 -12 -2 0 3150.86 174.796 3 -12 2 0 3238.41 162.615 3 -12 4 7 3817.80 156.725 6 -12 4 6 3409.01 163.835 6 -12 4 5-66.1652 45.2713 6 -12 4 4 9679.08 273.283 3 -12 4 4 8876.50 263.183 6 -12 4 3-20.4018 32.9243 6 -12 4 3-30.9559 37.1814 3 -12 4 2 12193.3 290.044 6 0 0 0 0.00 0.00 0 TITL mona37CuLT in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 10.370321 10.944372 14.810775 90.0000 103.3496 90.0000 ZERR 8.00 0.000355 0.000362 0.000562 0.0000 0.0038 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H O Br UNIT 64.00 48.00 24.00 16.00 TREF HKLF 4 END ; _shelx_hkl_checksum 18597 _olex2_date_sample_data_collection 2020-04-29 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.400 _oxdiff_exptl_absorpt_empirical_full_min 0.765 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.81794(3) 0.53200(3) 0.27831(2) 0.01769(11) Uani 1 1 d . . . . . Br2 Br 0.43617(3) 0.86103(2) 0.07384(2) 0.02003(11) Uani 1 1 d . . . . . O1 O 0.3893(2) 0.27421(18) 0.08157(14) 0.0177(4) Uani 1 1 d . . . . . O2 O 0.2525(2) 0.41450(19) 0.00147(15) 0.0184(4) Uani 1 1 d . . . . . H2 H 0.212(5) 0.353(5) -0.016(3) 0.046(14) Uiso 1 1 d . . . . . O3 O 0.6153(2) 0.34888(18) 0.19061(15) 0.0182(4) Uani 1 1 d . . . . . H3 H 0.561(5) 0.305(4) 0.161(3) 0.038(13) Uiso 1 1 d . . . . . C1 C 0.4484(3) 0.4842(2) 0.1013(2) 0.0136(5) Uani 1 1 d . . . . . C2 C 0.5711(3) 0.4623(2) 0.16299(19) 0.0141(5) Uani 1 1 d . . . . . C3 C 0.6516(3) 0.5619(3) 0.1977(2) 0.0145(5) Uani 1 1 d . . . . . C4 C 0.6134(3) 0.6806(3) 0.1735(2) 0.0147(5) Uani 1 1 d . . . . . H4 H 0.6689 0.7474 0.1983 0.018 Uiso 1 1 calc R . . . . C5 C 0.4911(3) 0.7002(2) 0.11161(19) 0.0140(5) Uani 1 1 d . . . . . C6 C 0.4100(3) 0.6043(3) 0.07566(19) 0.0148(5) Uani 1 1 d . . . . . H6 H 0.3277 0.6194 0.0333 0.018 Uiso 1 1 calc R . . . . C7 C 0.3610(3) 0.3808(3) 0.06139(19) 0.0147(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.01111(16) 0.01414(17) 0.02424(18) 0.00110(10) -0.00328(12) 0.00146(10) Br2 0.01509(17) 0.00830(16) 0.03087(19) -0.00021(11) -0.00665(13) 0.00063(10) O1 0.0194(10) 0.0113(9) 0.0190(10) -0.0013(8) -0.0025(8) -0.0024(8) O2 0.0165(10) 0.0105(9) 0.0240(11) -0.0009(8) -0.0044(8) -0.0014(8) O3 0.0165(10) 0.0091(9) 0.0258(11) 0.0022(8) -0.0014(9) -0.0005(8) C1 0.0134(13) 0.0095(12) 0.0170(13) -0.0035(10) 0.0018(10) -0.0023(11) C2 0.0166(13) 0.0112(12) 0.0143(13) 0.0030(10) 0.0035(11) 0.0034(10) C3 0.0087(12) 0.0159(13) 0.0180(13) 0.0006(10) 0.0011(10) 0.0017(10) C4 0.0127(12) 0.0122(13) 0.0175(13) -0.0013(10) 0.0001(10) -0.0027(10) C5 0.0166(13) 0.0071(11) 0.0176(13) 0.0008(10) 0.0028(11) 0.0024(10) C6 0.0130(12) 0.0140(13) 0.0153(13) -0.0010(10) -0.0012(10) 0.0013(11) C7 0.0141(13) 0.0156(13) 0.0136(13) -0.0045(10) 0.0012(10) -0.0011(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 O2 H2 107(3) . . ? C2 O3 H3 104(3) . . ? C2 C1 C7 120.4(3) . . ? C6 C1 C2 119.7(3) . . ? C6 C1 C7 119.9(3) . . ? O3 C2 C1 123.1(3) . . ? O3 C2 C3 118.2(3) . . ? C3 C2 C1 118.7(2) . . ? C2 C3 Br1 118.6(2) . . ? C4 C3 Br1 119.5(2) . . ? C4 C3 C2 121.9(3) . . ? C3 C4 H4 120.8 . . ? C3 C4 C5 118.4(3) . . ? C5 C4 H4 120.8 . . ? C4 C5 Br2 120.1(2) . . ? C6 C5 Br2 118.7(2) . . ? C6 C5 C4 121.2(2) . . ? C1 C6 H6 119.9 . . ? C5 C6 C1 120.1(3) . . ? C5 C6 H6 119.9 . . ? O1 C7 O2 123.5(3) . . ? O1 C7 C1 122.7(3) . . ? O2 C7 C1 113.8(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C3 1.886(3) . ? Br2 C5 1.894(3) . ? O1 C7 1.223(4) . ? O2 H2 0.80(5) . ? O2 C7 1.314(4) . ? O3 H3 0.79(5) . ? O3 C2 1.353(3) . ? C1 C2 1.406(4) . ? C1 C6 1.400(4) . ? C1 C7 1.485(4) . ? C2 C3 1.397(4) . ? C3 C4 1.381(4) . ? C4 H4 0.9500 . ? C4 C5 1.400(4) . ? C5 C6 1.373(4) . ? C6 H6 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2 O1 0.80(5) 1.88(5) 2.665(3) 168(5) 7 O3 H3 O1 0.79(5) 1.93(5) 2.650(3) 152(5) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Br1 C3 C4 C5 178.3(2) . . . . ? Br2 C5 C6 C1 179.2(2) . . . . ? O3 C2 C3 Br1 1.5(4) . . . . ? O3 C2 C3 C4 -179.5(3) . . . . ? C1 C2 C3 Br1 -178.6(2) . . . . ? C1 C2 C3 C4 0.4(4) . . . . ? C2 C1 C6 C5 -0.9(4) . . . . ? C2 C1 C7 O1 1.9(5) . . . . ? C2 C1 C7 O2 -176.9(3) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C3 C4 C5 Br2 -178.4(2) . . . . ? C3 C4 C5 C6 0.2(5) . . . . ? C4 C5 C6 C1 0.5(5) . . . . ? C6 C1 C2 O3 -179.7(3) . . . . ? C6 C1 C2 C3 0.4(4) . . . . ? C6 C1 C7 O1 -179.7(3) . . . . ? C6 C1 C7 O2 1.5(4) . . . . ? C7 C1 C2 O3 -1.2(4) . . . . ? C7 C1 C2 C3 178.8(3) . . . . ? C7 C1 C6 C5 -179.3(3) . . . . ?