#------------------------------------------------------------------------------ #$Date: 2023-01-28 04:14:05 +0200 (Sat, 28 Jan 2023) $ #$Revision: 280647 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246208.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7246208 loop_ _publ_author_name 'Gusev, Alexey' 'Kiskin, Mikhail' 'Braga, Elena' 'Zamnius, Ekaterina' 'Kryukova, Mariya' 'Karaush-Karmazin, Nataliya' 'Baryshnikov, Glib' 'Minaev, Boris' 'Linert, Wolfgang' _publ_section_title ; Structure and emission properties of dinuclear copper(i) complexes with pyridyltriazole ; _journal_issue 6 _journal_name_full 'RSC Advances' _journal_page_first 3899 _journal_page_last 3909 _journal_paper_doi 10.1039/D2RA06986E _journal_volume 13 _journal_year 2023 _chemical_formula_moiety 'C30 H24 Cu I N5 P' _chemical_formula_sum 'C30 H24 Cu I N5 P' _chemical_formula_weight 675.95 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-11-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-10-28 deposited with the CCDC. 2023-01-23 downloaded from the CCDC. ; _cell_angle_alpha 105.3280(10) _cell_angle_beta 101.0740(10) _cell_angle_gamma 104.3550(10) _cell_formula_units_Z 2 _cell_length_a 8.71370(10) _cell_length_b 12.3406(2) _cell_length_c 13.8265(2) _cell_measurement_reflns_used 29738 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 76.2310 _cell_measurement_theta_min 3.4670 _cell_volume 1335.29(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.71a (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)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.99(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.983 _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 -17.00 49.00 0.50 0.16 -- 46.95 -48.00 2.00 132 2 \w 40.00 93.00 0.50 0.16 -- 46.95-125.00 60.00 106 3 \w 36.00 71.00 0.50 0.63 -- 107.75 -61.00 150.00 70 4 \w 51.00 105.00 0.50 0.63 -- 107.75 -94.00 90.00 108 5 \w 79.00 111.00 0.50 0.63 -- 107.75-125.00 150.00 64 6 \w 75.00 112.00 0.50 0.63 -- 107.75-125.00 90.00 74 7 \w 81.00 112.00 0.50 0.63 -- 107.75-125.00 60.00 62 8 \w 70.00 95.00 0.50 0.63 -- 107.75 -94.00 60.00 50 9 \w 63.00 110.00 0.50 0.63 -- 107.75-125.00 0.00 94 10 \w 80.00 106.00 0.50 0.63 -- 107.75 -77.00 -60.00 52 11 \w 67.00 111.00 0.50 0.63 -- 107.75-125.00-120.00 88 12 \w 62.00 95.00 0.50 0.16 -- 46.95-125.00-180.00 66 13 \w 43.00 68.00 0.50 0.63 -- 107.75 -61.00 -90.00 50 14 \w 50.00 75.00 0.50 0.63 -- 107.75 -77.00 -60.00 50 15 \w 42.00 68.00 0.50 0.63 -- 107.75 -61.00 0.00 52 16 \w 43.00 69.00 0.50 0.63 -- 107.75 -77.00 60.00 52 17 \w 35.00 96.00 0.50 0.63 -- 107.75 -77.00 120.00 122 18 \w 41.00 76.00 0.50 0.63 -- 107.75-125.00 150.00 70 19 \w 42.00 68.00 0.50 0.63 -- 107.75-125.00 90.00 52 20 \w 41.00 144.00 0.50 0.63 -- 107.75 0.00 -30.00 206 21 \w 148.00 178.00 0.50 0.63 -- 107.75 0.00 -30.00 60 22 \w 146.00 178.00 0.50 0.63 -- 107.75 30.00 -90.00 64 23 \w 150.00 176.00 0.50 0.63 -- 107.75 15.00-180.00 52 24 \w 104.00 143.00 0.50 0.63 -- 107.75 30.00 -90.00 78 25 \w 91.00 165.00 0.50 0.63 -- 107.75 61.00 0.00 148 26 \w 142.00 168.00 0.50 0.63 -- 107.75 61.00 90.00 52 27 \w 94.00 171.00 0.50 0.63 -- 107.75 48.00 151.00 154 28 \w 97.00 127.00 0.50 0.63 -- 107.75 61.00 90.00 60 29 \w 81.00 118.00 0.50 0.16 -- 46.95 125.00 90.00 74 30 \w 77.00 111.00 0.50 0.16 -- 46.95 125.00 -30.00 68 31 \w 76.00 114.00 0.50 0.63 -- 107.75 125.00 -90.00 76 32 \w 134.00 159.00 0.50 0.63 -- 107.75 125.00 -90.00 50 33 \w 95.00 123.00 0.50 0.63 -- 107.75 15.00-180.00 56 34 \w 43.00 81.00 0.50 0.63 -- 107.75 -77.00 -90.00 76 35 \w 36.00 105.00 0.50 0.63 -- 107.75 -94.00-120.00 138 36 \w 37.00 66.00 0.50 0.63 -- 107.75 -61.00-180.00 58 37 \w 37.00 62.00 0.50 0.63 -- 107.75 -61.00-120.00 50 38 \w 36.00 61.00 0.50 0.63 -- 107.75-125.00-120.00 50 39 \w 21.00 47.00 0.50 0.16 -- 46.95-125.00-180.00 52 40 \w -27.00 25.00 0.50 0.16 -- 46.95 -19.00-150.00 104 41 \w -60.00 -34.00 0.50 0.16 -- -46.95 -48.00 2.00 52 42 \w -46.00 -21.00 0.50 0.16 -- -46.95 48.00 151.00 50 43 \w 34.00 117.00 0.50 0.16 -- 46.95 48.00 151.00 166 44 \w -12.00 23.00 0.50 0.16 -- -46.95 48.00 151.00 70 45 \w -72.00 -33.00 0.50 0.63 -- -106.00 125.00 120.00 78 46 \w -100.00 -74.00 0.50 0.63 -- -106.00 125.00 120.00 52 47 \w -109.00 -83.00 0.50 0.63 -- -106.00 115.00 97.43 52 48 \w -105.00 -42.00 0.50 0.63 -- -106.00 125.00 0.00 126 49 \w -62.00 -33.00 0.50 0.63 -- -106.00 109.00 -43.48 58 50 \w -63.00 -33.00 0.50 0.63 -- -106.00 77.00 -30.00 60 51 \w -101.00 -76.00 0.50 0.63 -- -106.00 77.00 -30.00 50 52 \w -108.00 -78.00 0.50 0.63 -- -106.00 109.00 -43.48 60 53 \w -108.00 -72.00 0.50 0.63 -- -106.00 112.00-130.03 72 54 \w -109.00 -56.00 0.50 0.63 -- -106.00 115.00-163.36 106 55 \w -132.00-103.00 0.50 0.63 -- -106.00 -48.00 2.00 58 56 \w -109.00 -66.00 0.50 0.16 -- -46.95 -48.00 2.00 86 57 \w -168.00 -90.00 0.50 0.63 -- -106.00 -61.00 90.00 156 58 \w -132.00-107.00 0.50 0.63 -- -106.00 154.00 130.15 50 59 \w -52.00 -11.00 0.50 0.16 -- -46.95 48.00 151.00 82 60 \w -15.00 26.00 0.50 0.16 -- 18.00 98.00 162.72 82 61 \w -33.00 -7.00 0.50 0.16 -- -34.00 -85.00-170.70 52 62 \w 12.00 37.00 0.50 0.16 -- 42.00 92.00 -3.27 50 63 \w 13.00 38.00 0.50 0.16 -- 42.00 90.00 107.05 50 64 \w 36.00 61.00 0.50 0.16 -- 46.95 37.00 -60.00 50 65 \w 36.00 73.00 0.50 0.16 -- 46.95 37.00 60.00 74 66 \w 25.00 51.00 0.50 0.16 -- 46.95 77.00-180.00 52 67 \w 24.00 50.00 0.50 0.16 -- 46.95 77.00-120.00 52 68 \w 48.00 93.00 0.50 0.16 -- 46.95 19.00 0.00 90 69 \w 53.00 79.00 0.50 0.16 -- 46.95 19.00 -90.00 52 70 \w 26.00 52.00 0.50 0.16 -- 50.00 79.00 74.87 52 71 \w 27.00 53.00 0.50 0.16 -- 50.00 79.00-106.40 52 72 \w 31.00 63.00 0.50 0.16 -- 54.00 78.00 -77.85 64 73 \w 70.00 96.00 0.50 0.16 -- 54.00 76.00 121.55 52 74 \w 33.00 59.00 0.50 0.16 -- 54.00 76.00 121.55 52 75 \w 32.00 57.00 0.50 0.16 -- 54.00 76.00 -27.89 50 76 \w 37.00 63.00 0.50 0.16 -- 58.00 73.00 33.44 52 77 \w 34.00 64.00 0.50 0.16 -- 58.00 79.00 166.71 60 78 \w 37.00 73.00 0.50 0.16 -- 58.00 75.00 103.51 72 79 \w 90.00 116.00 0.50 0.16 -- 58.00 79.00 166.71 52 80 \w 41.00 66.00 0.50 0.16 -- 62.00 74.00-110.87 50 81 \w 39.00 64.00 0.50 0.16 -- 62.00 77.00 133.55 50 82 \w 38.00 64.00 0.50 0.16 -- 62.00 80.00 -34.39 52 83 \w 39.00 65.00 0.50 0.16 -- 62.00 79.00 -98.03 52 84 \w 96.00 122.00 0.50 0.16 -- 62.00 77.00 133.55 52 85 \w 38.00 64.00 0.50 0.16 -- 62.00 79.00 48.31 52 86 \w 45.00 70.00 0.50 0.16 -- 66.00 72.00 138.21 50 87 \w 43.00 68.00 0.50 0.16 -- 66.00 78.00 68.08 50 88 \w -76.00 -51.00 0.50 0.16 -- -70.00 -67.00 85.82 50 89 \w -71.00 -46.00 0.50 0.16 -- -70.00 -79.00 -7.58 50 90 \w -130.00-104.00 0.50 0.16 -- -70.00 -72.00 48.68 52 91 \w -74.00 -49.00 0.50 0.16 -- -70.00 -72.00 48.68 50 92 \w -79.00 -53.00 0.50 0.16 -- -70.00 -67.00 68.16 52 93 \w -86.00 -54.00 0.50 0.16 -- -70.00 -64.00 -96.64 64 94 \w 49.00 75.00 0.50 0.16 -- 70.00 75.00-163.71 52 95 \w 48.00 74.00 0.50 0.16 -- 70.00 76.00 -23.07 52 96 \w 49.00 75.00 0.50 0.16 -- 70.00 76.00 -40.28 52 97 \w 47.00 76.00 0.50 0.16 -- 70.00 77.00 173.50 58 98 \w 47.00 72.00 0.50 0.16 -- 70.00 77.00-150.23 50 99 \w -76.00 -50.00 0.50 0.16 -- -74.00 -79.00-164.94 52 100 \w -80.00 -55.00 0.50 0.16 -- -74.00 -67.00-116.60 50 101 \w -79.00 -54.00 0.50 0.16 -- -74.00 -71.00-141.96 50 102 \w -87.00 -61.00 0.50 0.63 -- -78.00 -64.00 89.43 52 103 \w -85.00 -59.00 0.50 0.63 -- -78.00 -71.00 -32.75 52 104 \w -83.00 -57.00 0.50 0.63 -- -78.00 -73.00 137.92 52 105 \w -83.00 -57.00 0.50 0.63 -- -78.00 -72.00 -13.69 52 106 \w -87.00 -61.00 0.50 0.63 -- -82.00 -73.00 -81.44 52 107 \w -87.00 -61.00 0.50 0.63 -- -82.00 -74.00 42.15 52 108 \w -87.00 -61.00 0.50 0.63 -- -82.00 -72.00 175.55 52 109 \w -90.00 -65.00 0.50 0.63 -- -82.00 -63.00-163.18 50 110 \w -85.00 -60.00 0.50 0.63 -- -82.00 -75.00 31.05 50 111 \w -87.00 -61.00 0.50 0.63 -- -82.00 -74.00-118.44 52 112 \w -92.00 -66.00 0.50 0.63 -- -86.00 -73.00 -50.44 52 113 \w -91.00 -66.00 0.50 0.63 -- -86.00 -73.00-159.01 50 114 \w -93.00 -68.00 0.50 0.63 -- -86.00 -64.00 67.68 50 115 \w -98.00 -72.00 0.50 0.63 -- -90.00 -64.00 153.60 52 116 \w -99.00 -74.00 0.50 0.63 -- -90.00 -61.00 111.59 50 117 \w -95.00 -69.00 0.50 0.63 -- -90.00 -72.00-123.15 52 118 \w -93.00 -68.00 0.50 0.63 -- -90.00 -74.00 122.92 50 119 \w -94.00 -68.00 0.50 0.63 -- -90.00 -74.00 -3.67 52 120 \w -94.00 -69.00 0.50 0.63 -- -90.00 -72.00 98.63 50 121 \w -101.00 -75.00 0.50 0.63 -- -94.00 -69.00 24.68 52 122 \w -96.00 -70.00 0.50 0.63 -- -94.00 -80.00 83.68 52 123 \w -97.00 -71.00 0.50 0.63 -- -94.00 -76.00 118.12 52 124 \w -103.00 -78.00 0.50 0.63 -- -94.00 -63.00 149.81 50 125 \w -100.00 -74.00 0.50 0.63 -- -94.00 -71.00 145.34 52 126 \w -110.00 -74.00 0.50 0.63 -- -98.00 -79.00 -11.13 72 127 \w -107.00 -81.00 0.50 0.63 -- -98.00 -66.00-135.25 52 128 \w -103.00 -77.00 0.50 0.63 -- -98.00 -77.00 -73.53 52 129 \w -101.00 -75.00 0.50 0.63 -- -98.00 -77.00 97.99 52 130 \w -102.00 -76.00 0.50 0.63 -- -98.00 -78.00 31.16 52 131 \w -104.00 -78.00 0.50 0.63 -- -102.00 -80.00 -36.63 52 132 \w -124.00 -78.00 0.50 0.63 -- -102.00 -79.00-133.98 92 133 \w -112.00 -83.00 0.50 0.63 -- -106.00 -79.00 -15.66 58 134 \w -61.00 -35.00 0.50 0.63 -- -106.00 125.00 90.00 52 135 \w -107.00 -81.00 0.50 0.63 -- -106.00 125.00 90.00 52 136 \w -118.00 -84.00 0.50 0.63 -- -106.00 -74.00 51.77 68 137 \w -139.00 -82.00 0.50 0.63 -- -106.00 -80.00 30.77 114 138 \w -108.00 -83.00 0.50 0.63 -- -106.00 -76.00 -85.34 50 139 \w -164.00-136.00 0.50 0.63 -- -106.00 -74.00 51.77 56 140 \w -175.00-134.00 0.50 0.63 -- -106.00 -79.00 -15.66 82 141 \w -168.00 -85.00 0.50 0.63 -- -106.00 -77.00 120.00 166 142 \w -176.00 -86.00 0.50 0.63 -- -106.00 -71.00-120.16 180 143 \w -118.00 -86.00 0.50 0.63 -- -106.00 -70.00-164.32 64 144 \w -161.00-135.00 0.50 0.63 -- -106.00 -61.00-180.00 52 145 \w -159.00-129.00 0.50 0.63 -- -106.00 -70.00-164.32 60 146 \w -150.00 -86.00 0.50 0.63 -- -106.00 -71.00 69.15 128 147 \w -107.00 -82.00 0.50 0.63 -- -106.00 -80.00 -74.91 50 148 \w -121.00 -83.00 0.50 0.63 -- -106.00 -94.00-150.00 76 149 \w -176.00-136.00 0.50 0.63 -- -106.00 -94.00-150.00 80 150 \w -161.00 -80.00 0.50 0.63 -- -106.00 -84.00 134.27 162 151 \w -112.00 -87.00 0.50 0.63 -- -106.00 -74.00 -42.99 50 152 \w -120.00 -82.00 0.50 0.63 -- -106.00 -80.00-143.12 76 153 \w -118.00 -88.00 0.50 0.63 -- -106.00 -65.00 -80.63 60 154 \w -174.00-134.00 0.50 0.63 -- -106.00 -74.00 -42.99 80 155 \w -163.00-137.00 0.50 0.63 -- -106.00 -65.00 -80.63 52 156 \w -130.00 -82.00 0.50 0.63 -- -106.00 -81.00 8.89 96 157 \w -133.00 -84.00 0.50 0.63 -- -106.00 -75.00 162.42 98 158 \w -157.00-131.00 0.50 0.63 -- -106.00 -81.00 8.89 52 159 \w -71.00 -46.00 0.50 0.63 -- -106.00 61.00 30.00 50 160 \w -105.00 -80.00 0.50 0.63 -- -106.00 -84.00 78.29 50 161 \w -119.00 -85.00 0.50 0.63 -- -106.00 -72.00-105.94 68 162 \w -108.00 -83.00 0.50 0.63 -- -106.00 -77.00 -60.00 50 163 \w -106.00 -81.00 0.50 0.63 -- -106.00 -82.00 110.69 50 164 \w -106.00 -81.00 0.50 0.63 -- -106.00 -82.00 144.41 50 165 \w -156.00-116.00 0.50 0.63 -- -106.00 -82.00 144.41 80 166 \w -111.00 -86.00 0.50 0.63 -- -106.00 -69.00 143.17 50 167 \w -171.00-133.00 0.50 0.63 -- -106.00 -72.00-105.94 76 168 \w -107.00 -82.00 0.50 0.63 -- -106.00 -79.00 89.62 50 169 \w -165.00-139.00 0.50 0.63 -- -106.00 -79.00 89.62 52 170 \w -107.00 -82.00 0.50 0.63 -- -106.00 -80.00 27.44 50 171 \w -163.00-137.00 0.50 0.63 -- -106.00 -80.00 27.44 52 172 \w -169.00-144.00 0.50 0.63 -- -106.00 -77.00 -60.00 50 173 \w 39.00 67.00 0.50 0.63 -- 107.75 -61.00 90.00 56 174 \w 121.00 146.00 0.50 0.63 -- 107.75 61.00-180.00 50 175 \w 91.00 117.00 0.50 0.63 -- 107.75 61.00-180.00 52 176 \w 36.00 62.00 0.50 0.63 -- 107.75-125.00 0.00 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1618067000 _diffrn_orient_matrix_UB_12 0.0973134000 _diffrn_orient_matrix_UB_13 0.0165777000 _diffrn_orient_matrix_UB_21 0.0949218000 _diffrn_orient_matrix_UB_22 -0.0558974000 _diffrn_orient_matrix_UB_23 0.0680877000 _diffrn_orient_matrix_UB_31 0.0292215000 _diffrn_orient_matrix_UB_32 -0.0775520000 _diffrn_orient_matrix_UB_33 -0.0976472000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_unetI/netI 0.0267 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 51903 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.153 _diffrn_reflns_theta_min 3.448 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 11.028 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.42450 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.681 _exptl_crystal_description prizm _exptl_crystal_F_000 672 _exptl_crystal_preparation Luminescent _refine_diff_density_max 2.267 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.106 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 5566 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.108 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.9132P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.0882 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5445 _reflns_number_total 5566 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ra06986e2.cif _cod_data_source_block 17060_hcr-2 _cod_original_cell_volume 1335.29(3) _cod_database_code 7246208 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C33 H26 N5 P I Cu ' _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. ; _diffrn_oxdiff_digest_frames ; 0197a21403af66cf5395c6843aadcf0ace116864bb9 ; _diffrn_oxdiff_digest_hkl ; 014f2f0ebdde7de1e168b0613aef7504b3a67f ; _reflns_odcompleteness_completeness 99.67 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 2.a Aromatic/amide H refined with riding coordinates: N5(H005), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012) ; _shelx_res_file ; 17060_hcr-2.res created by SHELXL-2014/7 TITL 17060_hcr-2_a.res in P-1 REM Old TITL 17060_HCR-2 in P1 REM SHELXT solution in P-1 REM R1 0.072, Rweak 0.010, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C30 N5 P Cu I CELL 1.54184 8.7137 12.3406 13.8265 105.328 101.074 104.355 ZERR 2 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H Cu I N P UNIT 60 48 2 2 10 2 L.S. 10 PLAN 40 BOND $H list 4 fmap 2 53 ACTA OMIT 0 -15 4 OMIT 0 -4 3 OMIT 5 -15 6 OMIT -1 -14 1 OMIT -6 11 8 REM REM REM WGHT 0.058300 0.913200 FVAR 0.38059 I1 4 0.349315 0.111492 0.541883 11.00000 0.01964 0.01704 = 0.02774 0.00568 0.00902 0.00740 Cu1 3 0.621317 0.103658 0.487189 11.00000 0.01929 0.01885 = 0.01892 0.00347 0.00410 0.00615 P1 6 0.632322 0.169330 0.351993 11.00000 0.01553 0.01650 = 0.01915 0.00334 0.00382 0.00438 N4 5 0.761462 0.494292 0.852232 11.00000 0.01484 0.01671 = 0.01912 0.00261 0.00447 0.00427 N5 5 1.028780 0.570545 0.919521 11.00000 0.01373 0.01811 = 0.02005 0.00207 0.00274 0.00473 AFIX 43 H005 2 1.132141 0.580032 0.927570 11.00000 -1.20000 AFIX 0 N6 5 0.395820 0.622854 0.964969 11.00000 0.01725 0.02061 = 0.02442 0.00493 0.00593 0.00617 N7 5 0.965475 0.642357 0.981700 11.00000 0.01670 0.01810 = 0.02044 0.00292 0.00574 0.00581 N8 5 0.813007 0.211027 0.617445 11.00000 0.01721 0.01876 = 0.02011 0.00278 0.00346 0.00538 C009 1 0.906136 0.482301 0.843412 11.00000 0.01502 0.01619 = 0.01868 0.00353 0.00284 0.00486 C00A 1 0.803827 0.592770 0.937523 11.00000 0.01481 0.01659 = 0.01807 0.00349 0.00296 0.00228 C00B 1 0.681675 0.639838 0.979304 11.00000 0.01774 0.01718 = 0.02055 0.00589 0.00529 0.00637 C00C 1 0.932519 0.389155 0.764961 11.00000 0.01714 0.01798 = 0.02005 0.00407 0.00531 0.00516 C00D 1 0.797849 0.299951 0.690174 11.00000 0.01545 0.02054 = 0.02130 0.00572 0.00464 0.00656 AFIX 43 H00D 2 0.692500 0.302792 0.691218 11.00000 -1.20000 AFIX 0 C00E 1 0.444358 0.712646 1.055349 11.00000 0.01985 0.02424 = 0.03068 0.00457 0.00921 0.00975 AFIX 43 H00E 2 0.364051 0.736536 1.082724 11.00000 -1.20000 AFIX 0 C00F 1 0.634355 0.323053 0.379580 11.00000 0.01913 0.01821 = 0.02260 0.00493 0.00770 0.00529 C00G 1 0.468976 0.081027 0.231873 11.00000 0.01865 0.01901 = 0.02079 0.00222 0.00377 0.00675 C00H 1 0.761309 0.406286 0.465204 11.00000 0.02259 0.02120 = 0.02661 0.00467 0.00349 0.00731 AFIX 43 H00H 2 0.839817 0.381931 0.501893 11.00000 -1.20000 AFIX 0 C00I 1 0.513411 0.587558 0.928856 11.00000 0.01682 0.01759 = 0.02038 0.00401 0.00419 0.00459 AFIX 43 H00I 2 0.481342 0.524752 0.866741 11.00000 -1.20000 AFIX 0 C00J 1 0.965343 0.205711 0.617357 11.00000 0.02182 0.02251 = 0.02111 0.00117 0.00580 0.00881 AFIX 43 H00J 2 0.976299 0.142203 0.568259 11.00000 -1.20000 AFIX 0 C00K 1 0.815705 0.170495 0.305987 11.00000 0.01758 0.01985 = 0.01855 0.00356 0.00318 0.00401 C00L 1 0.890875 0.255030 0.265153 11.00000 0.02471 0.02344 = 0.02796 0.00807 0.00811 0.00912 AFIX 43 H00L 2 0.850970 0.317845 0.262931 11.00000 -1.20000 AFIX 0 C00M 1 1.084363 0.151207 0.229758 11.00000 0.02105 0.03168 = 0.02934 0.00992 0.01144 0.01070 AFIX 43 H00M 2 1.172388 0.143746 0.202621 11.00000 -1.20000 AFIX 0 C00N 1 0.517117 0.360645 0.326801 11.00000 0.02341 0.02407 = 0.02599 0.00547 0.00536 0.00871 AFIX 43 H00N 2 0.432128 0.306077 0.270272 11.00000 -1.20000 AFIX 0 C00O 1 1.025247 0.244844 0.227956 11.00000 0.02475 0.02902 = 0.02688 0.01245 0.00937 0.00693 AFIX 43 H00O 2 1.076094 0.301644 0.201521 11.00000 -1.20000 AFIX 0 C00P 1 0.353878 -0.018128 0.235374 11.00000 0.01985 0.02023 = 0.02699 0.00471 0.00548 0.00685 AFIX 43 H00P 2 0.360081 -0.034659 0.297589 11.00000 -1.20000 AFIX 0 C00Q 1 0.728561 0.735401 1.070744 11.00000 0.01837 0.02435 = 0.02846 -0.00174 0.00366 0.00494 AFIX 43 H00Q 2 0.839480 0.774642 1.105250 11.00000 -1.20000 AFIX 0 C00R 1 0.770144 0.524123 0.495192 11.00000 0.03106 0.02230 = 0.02982 0.00222 0.00714 0.00508 AFIX 43 H00R 2 0.855773 0.579116 0.551106 11.00000 -1.20000 AFIX 0 C00S 1 0.459376 0.103814 0.137415 11.00000 0.02338 0.02855 = 0.02473 0.00647 0.00797 0.00870 AFIX 43 H00S 2 0.536568 0.169054 0.134160 11.00000 -1.20000 AFIX 0 C00T 1 1.088963 0.383868 0.761647 11.00000 0.01492 0.02631 = 0.02845 -0.00334 0.00191 0.00252 AFIX 43 H00T 2 1.181637 0.442691 0.809260 11.00000 -1.20000 AFIX 0 C00U 1 0.229465 -0.092483 0.145531 11.00000 0.01841 0.01951 = 0.03170 0.00070 0.00375 0.00546 AFIX 43 H00U 2 0.153273 -0.158727 0.148032 11.00000 -1.20000 AFIX 0 C00V 1 1.106917 0.291112 0.687530 11.00000 0.01484 0.03473 = 0.03451 0.00026 0.00736 0.00877 AFIX 43 H00V 2 1.210837 0.286106 0.684789 11.00000 -1.20000 AFIX 0 C00W 1 0.218750 -0.068231 0.052630 11.00000 0.02349 0.02837 = 0.02597 -0.00172 -0.00219 0.01020 AFIX 43 H00W 2 0.134165 -0.117033 -0.006671 11.00000 -1.20000 AFIX 0 C00X 1 0.608081 0.771375 1.109749 11.00000 0.02551 0.02673 = 0.03043 -0.00448 0.00659 0.00782 AFIX 43 H00X 2 0.636690 0.834084 1.171599 11.00000 -1.20000 AFIX 0 C00Y 1 0.525323 0.479791 0.357685 11.00000 0.03075 0.02663 = 0.03379 0.01144 0.01000 0.01477 AFIX 43 H00Y 2 0.446341 0.504298 0.321617 11.00000 -1.20000 AFIX 0 C00Z 1 0.650738 0.560951 0.441733 11.00000 0.04117 0.01975 = 0.03753 0.00980 0.01781 0.01354 AFIX 43 H00Z 2 0.655829 0.640141 0.462813 11.00000 -1.20000 AFIX 0 C010 1 0.334822 0.029270 0.048349 11.00000 0.03151 0.03421 = 0.02280 0.00644 0.00511 0.01389 AFIX 43 H010 2 0.329166 0.044710 -0.014313 11.00000 -1.20000 AFIX 0 C011 1 1.012276 0.068318 0.272094 11.00000 0.03029 0.02996 = 0.04374 0.01658 0.01660 0.01734 AFIX 43 H011 2 1.053495 0.006199 0.274865 11.00000 -1.20000 AFIX 0 C012 1 0.879323 0.078155 0.310091 11.00000 0.02550 0.02625 = 0.03252 0.01118 0.01332 0.00971 AFIX 43 H012 2 0.831619 0.022624 0.338745 11.00000 -1.20000 AFIX 0 HKLF 4 REM 17060_hcr-2_a.res in P-1 REM R1 = 0.0320 for 5445 Fo > 4sig(Fo) and 0.0325 for all 5566 data REM 343 parameters refined using 0 restraints END WGHT 0.0583 0.9220 REM Highest difference peak 2.267, deepest hole -0.750, 1-sigma level 0.106 Q1 1 0.3552 0.0680 0.5979 11.00000 0.05 2.27 Q2 1 0.3573 0.1778 0.4975 11.00000 0.05 1.03 Q3 1 0.6257 0.1386 0.4189 11.00000 0.05 0.80 Q4 1 0.6069 0.0576 0.5397 11.00000 0.05 0.73 Q5 1 0.3550 -0.0117 0.4026 11.00000 0.05 0.69 Q6 1 0.5000 0.0000 0.5000 10.50000 0.05 0.48 Q7 1 0.3931 0.2204 0.5965 11.00000 0.05 0.45 Q8 1 0.6475 0.2534 0.3455 11.00000 0.05 0.44 Q9 1 0.5630 0.1777 0.4769 11.00000 0.05 0.44 Q10 1 0.4563 0.0961 0.1859 11.00000 0.05 0.43 Q11 1 0.4833 0.0842 0.4226 11.00000 0.05 0.42 Q12 1 0.6182 0.2637 0.3794 11.00000 0.05 0.42 Q13 1 0.4780 0.1062 0.5996 11.00000 0.05 0.42 Q14 1 1.0608 0.2761 0.6879 11.00000 0.05 0.41 Q15 1 0.4476 0.1784 0.4432 11.00000 0.05 0.40 Q16 1 0.7391 0.6207 0.9607 11.00000 0.05 0.40 Q17 1 0.8772 0.3489 0.7374 11.00000 0.05 0.40 Q18 1 0.3241 -0.0029 0.5208 11.00000 0.05 0.40 Q19 1 0.4011 0.0207 0.5359 11.00000 0.05 0.39 Q20 1 0.2273 0.1151 0.4879 11.00000 0.05 0.39 Q21 1 0.4656 0.2014 0.5354 11.00000 0.05 0.38 Q22 1 0.9644 0.5177 0.8772 11.00000 0.05 0.38 Q23 1 0.2847 0.1808 0.5353 11.00000 0.05 0.37 Q24 1 0.8623 0.2224 0.2986 11.00000 0.05 0.36 Q25 1 0.9190 0.4347 0.8058 11.00000 0.05 0.36 Q26 1 0.2884 0.0132 0.4574 11.00000 0.05 0.35 Q27 1 0.8884 0.6227 0.9729 11.00000 0.05 0.35 Q28 1 0.5192 0.4211 0.3452 11.00000 0.05 0.34 Q29 1 0.7381 0.0322 0.4038 11.00000 0.05 0.34 Q30 1 0.7113 0.7052 1.0208 11.00000 0.05 0.34 Q31 1 0.5500 0.2420 0.4438 11.00000 0.05 0.33 Q32 1 0.7686 -0.0415 0.3592 11.00000 0.05 0.33 Q33 1 0.7457 0.5375 0.4643 11.00000 0.05 0.33 Q34 1 0.5684 -0.0459 0.3442 11.00000 0.05 0.32 Q35 1 0.2296 0.1048 0.5757 11.00000 0.05 0.32 Q36 1 0.4920 0.1334 0.5224 11.00000 0.05 0.31 Q37 1 0.2272 0.0214 0.5454 11.00000 0.05 0.31 Q38 1 0.7734 0.4814 0.4799 11.00000 0.05 0.31 Q39 1 0.6103 0.0545 0.3442 11.00000 0.05 0.31 Q40 1 0.6871 0.5362 0.4874 11.00000 0.05 0.31 ; _shelx_res_checksum 22918 _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 2.627 _oxdiff_exptl_absorpt_empirical_full_min 0.497 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 I1 I 0.34932(2) 0.11149(2) 0.54188(2) 0.02114(8) Uani 1 1 d . . . . . Cu1 Cu 0.62132(5) 0.10366(3) 0.48719(3) 0.01973(10) Uani 1 1 d . . . . . P1 P 0.63232(8) 0.16933(6) 0.35199(5) 0.01786(14) Uani 1 1 d . . . . . N4 N 0.7615(3) 0.49429(19) 0.85223(17) 0.0177(4) Uani 1 1 d . . . . . N5 N 1.0288(3) 0.57055(19) 0.91952(17) 0.0185(4) Uani 1 1 d . . . . . H005 H 1.1321 0.5800 0.9276 0.022 Uiso 1 1 calc R . . . . N6 N 0.3958(3) 0.6229(2) 0.96497(18) 0.0212(4) Uani 1 1 d . . . . . N7 N 0.9655(3) 0.64236(19) 0.98170(17) 0.0190(4) Uani 1 1 d . . . . . N8 N 0.8130(3) 0.2110(2) 0.61745(18) 0.0197(4) Uani 1 1 d . . . . . C009 C 0.9061(3) 0.4823(2) 0.8434(2) 0.0174(5) Uani 1 1 d . . . . . C00A C 0.8038(3) 0.5928(2) 0.9375(2) 0.0177(5) Uani 1 1 d . . . . . C00B C 0.6817(3) 0.6398(2) 0.9793(2) 0.0184(5) Uani 1 1 d . . . . . C00C C 0.9325(3) 0.3892(2) 0.7650(2) 0.0189(5) Uani 1 1 d . . . . . C00D C 0.7978(3) 0.3000(2) 0.6902(2) 0.0192(5) Uani 1 1 d . . . . . H00D H 0.6925 0.3028 0.6912 0.023 Uiso 1 1 calc R . . . . C00E C 0.4444(4) 0.7126(3) 1.0553(2) 0.0250(6) Uani 1 1 d . . . . . H00E H 0.3641 0.7365 1.0827 0.030 Uiso 1 1 calc R . . . . C00F C 0.6344(3) 0.3231(2) 0.3796(2) 0.0202(5) Uani 1 1 d . . . . . C00G C 0.4690(3) 0.0810(2) 0.2319(2) 0.0205(5) Uani 1 1 d . . . . . C00H C 0.7613(3) 0.4063(3) 0.4652(2) 0.0245(6) Uani 1 1 d . . . . . H00H H 0.8398 0.3819 0.5019 0.029 Uiso 1 1 calc R . . . . C00I C 0.5134(3) 0.5876(2) 0.9289(2) 0.0190(5) Uani 1 1 d . . . . . H00I H 0.4813 0.5248 0.8667 0.023 Uiso 1 1 calc R . . . . C00J C 0.9653(3) 0.2057(2) 0.6174(2) 0.0227(5) Uani 1 1 d . . . . . H00J H 0.9763 0.1422 0.5683 0.027 Uiso 1 1 calc R . . . . C00K C 0.8157(3) 0.1705(2) 0.3060(2) 0.0199(5) Uani 1 1 d . . . . . C00L C 0.8909(4) 0.2550(3) 0.2652(2) 0.0250(6) Uani 1 1 d . . . . . H00L H 0.8510 0.3178 0.2629 0.030 Uiso 1 1 calc R . . . . C00M C 1.0844(4) 0.1512(3) 0.2298(2) 0.0262(6) Uani 1 1 d . . . . . H00M H 1.1724 0.1437 0.2026 0.031 Uiso 1 1 calc R . . . . C00N C 0.5171(4) 0.3606(3) 0.3268(2) 0.0250(6) Uani 1 1 d . . . . . H00N H 0.4321 0.3061 0.2703 0.030 Uiso 1 1 calc R . . . . C00O C 1.0252(4) 0.2448(3) 0.2280(2) 0.0262(6) Uani 1 1 d . . . . . H00O H 1.0761 0.3016 0.2015 0.031 Uiso 1 1 calc R . . . . C00P C 0.3539(3) -0.0181(2) 0.2354(2) 0.0230(5) Uani 1 1 d . . . . . H00P H 0.3601 -0.0347 0.2976 0.028 Uiso 1 1 calc R . . . . C00Q C 0.7286(4) 0.7354(3) 1.0707(2) 0.0267(6) Uani 1 1 d . . . . . H00Q H 0.8395 0.7746 1.1053 0.032 Uiso 1 1 calc R . . . . C00R C 0.7701(4) 0.5241(3) 0.4952(2) 0.0299(6) Uani 1 1 d . . . . . H00R H 0.8558 0.5791 0.5511 0.036 Uiso 1 1 calc R . . . . C00S C 0.4594(4) 0.1038(3) 0.1374(2) 0.0257(6) Uani 1 1 d . . . . . H00S H 0.5366 0.1691 0.1342 0.031 Uiso 1 1 calc R . . . . C00T C 1.0890(3) 0.3839(3) 0.7616(2) 0.0272(6) Uani 1 1 d . . . . . H00T H 1.1816 0.4427 0.8093 0.033 Uiso 1 1 calc R . . . . C00U C 0.2295(3) -0.0925(3) 0.1455(2) 0.0254(6) Uani 1 1 d . . . . . H00U H 0.1533 -0.1587 0.1480 0.030 Uiso 1 1 calc R . . . . C00V C 1.1069(3) 0.2911(3) 0.6875(3) 0.0301(6) Uani 1 1 d . . . . . H00V H 1.2108 0.2861 0.6848 0.036 Uiso 1 1 calc R . . . . C00W C 0.2187(4) -0.0682(3) 0.0526(2) 0.0291(6) Uani 1 1 d . . . . . H00W H 0.1342 -0.1170 -0.0067 0.035 Uiso 1 1 calc R . . . . C00X C 0.6081(4) 0.7714(3) 1.1097(3) 0.0307(6) Uani 1 1 d . . . . . H00X H 0.6367 0.8341 1.1716 0.037 Uiso 1 1 calc R . . . . C00Y C 0.5253(4) 0.4798(3) 0.3577(3) 0.0288(6) Uani 1 1 d . . . . . H00Y H 0.4463 0.5043 0.3216 0.035 Uiso 1 1 calc R . . . . C00Z C 0.6507(4) 0.5610(3) 0.4417(3) 0.0309(6) Uani 1 1 d . . . . . H00Z H 0.6558 0.6401 0.4628 0.037 Uiso 1 1 calc R . . . . C010 C 0.3348(4) 0.0293(3) 0.0483(2) 0.0298(6) Uani 1 1 d . . . . . H010 H 0.3292 0.0447 -0.0143 0.036 Uiso 1 1 calc R . . . . C011 C 1.0123(4) 0.0683(3) 0.2721(3) 0.0313(6) Uani 1 1 d . . . . . H011 H 1.0535 0.0062 0.2749 0.038 Uiso 1 1 calc R . . . . C012 C 0.8793(4) 0.0782(3) 0.3101(2) 0.0267(6) Uani 1 1 d . . . . . H012 H 0.8316 0.0226 0.3387 0.032 Uiso 1 1 calc R . . . . 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 I1 0.01964(11) 0.01704(10) 0.02774(11) 0.00568(7) 0.00902(7) 0.00740(7) Cu1 0.0193(2) 0.0188(2) 0.0189(2) 0.00347(15) 0.00410(15) 0.00615(15) P1 0.0155(3) 0.0165(3) 0.0192(3) 0.0033(2) 0.0038(2) 0.0044(2) N4 0.0148(10) 0.0167(10) 0.0191(10) 0.0026(8) 0.0045(8) 0.0043(8) N5 0.0137(10) 0.0181(10) 0.0200(11) 0.0021(9) 0.0027(8) 0.0047(8) N6 0.0173(10) 0.0206(11) 0.0244(11) 0.0049(9) 0.0059(9) 0.0062(9) N7 0.0167(10) 0.0181(10) 0.0204(11) 0.0029(8) 0.0057(8) 0.0058(8) N8 0.0172(10) 0.0188(10) 0.0201(11) 0.0028(9) 0.0035(8) 0.0054(8) C009 0.0150(11) 0.0162(11) 0.0187(12) 0.0035(10) 0.0028(9) 0.0049(9) C00A 0.0148(11) 0.0166(11) 0.0181(12) 0.0035(10) 0.0030(9) 0.0023(9) C00B 0.0177(12) 0.0172(12) 0.0205(12) 0.0059(10) 0.0053(10) 0.0064(10) C00C 0.0171(12) 0.0180(12) 0.0200(12) 0.0041(10) 0.0053(10) 0.0052(9) C00D 0.0155(12) 0.0205(12) 0.0213(12) 0.0057(10) 0.0046(10) 0.0066(10) C00E 0.0198(13) 0.0242(13) 0.0307(14) 0.0046(11) 0.0092(11) 0.0097(11) C00F 0.0191(12) 0.0182(12) 0.0226(13) 0.0049(10) 0.0077(10) 0.0053(10) C00G 0.0187(12) 0.0190(12) 0.0208(13) 0.0022(10) 0.0038(10) 0.0067(10) C00H 0.0226(13) 0.0212(13) 0.0266(14) 0.0047(11) 0.0035(11) 0.0073(11) C00I 0.0168(12) 0.0176(11) 0.0204(12) 0.0040(10) 0.0042(10) 0.0046(9) C00J 0.0218(13) 0.0225(13) 0.0211(13) 0.0012(11) 0.0058(10) 0.0088(11) C00K 0.0176(12) 0.0199(12) 0.0185(12) 0.0036(10) 0.0032(10) 0.0040(10) C00L 0.0247(14) 0.0234(13) 0.0280(14) 0.0081(11) 0.0081(11) 0.0091(11) C00M 0.0211(13) 0.0317(15) 0.0293(14) 0.0099(12) 0.0114(11) 0.0107(11) C00N 0.0234(13) 0.0241(13) 0.0260(14) 0.0055(11) 0.0054(11) 0.0087(11) C00O 0.0247(14) 0.0290(14) 0.0269(14) 0.0124(12) 0.0094(11) 0.0069(11) C00P 0.0199(13) 0.0202(12) 0.0270(14) 0.0047(11) 0.0055(11) 0.0069(10) C00Q 0.0184(13) 0.0244(14) 0.0285(15) -0.0017(11) 0.0037(11) 0.0049(11) C00R 0.0311(15) 0.0223(14) 0.0298(15) 0.0022(12) 0.0071(12) 0.0051(12) C00S 0.0234(13) 0.0285(14) 0.0247(14) 0.0065(11) 0.0080(11) 0.0087(11) C00T 0.0149(12) 0.0263(14) 0.0284(15) -0.0033(11) 0.0019(11) 0.0025(10) C00U 0.0184(13) 0.0195(12) 0.0317(15) 0.0007(11) 0.0038(11) 0.0055(10) C00V 0.0148(13) 0.0347(16) 0.0345(16) 0.0003(13) 0.0074(11) 0.0088(12) C00W 0.0235(14) 0.0284(14) 0.0260(14) -0.0017(12) -0.0022(11) 0.0102(12) C00X 0.0255(15) 0.0267(15) 0.0304(15) -0.0045(12) 0.0066(12) 0.0078(12) C00Y 0.0308(15) 0.0266(15) 0.0338(16) 0.0114(12) 0.0100(12) 0.0148(12) C00Z 0.0412(17) 0.0197(13) 0.0375(17) 0.0098(12) 0.0178(14) 0.0135(12) C010 0.0315(15) 0.0342(16) 0.0228(14) 0.0064(12) 0.0051(12) 0.0139(13) C011 0.0303(15) 0.0300(15) 0.0437(18) 0.0166(14) 0.0166(14) 0.0173(13) C012 0.0255(14) 0.0262(14) 0.0325(15) 0.0112(12) 0.0133(12) 0.0097(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' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 Cu1 I1 Cu1 69.915(14) . 2_656 ? I1 Cu1 I1 110.085(14) . 2_656 ? I1 Cu1 Cu1 54.674(12) 2_656 2_656 ? I1 Cu1 Cu1 55.411(13) . 2_656 ? P1 Cu1 I1 110.53(2) . . ? P1 Cu1 I1 114.75(2) . 2_656 ? P1 Cu1 Cu1 132.20(3) . 2_656 ? N8 Cu1 I1 104.24(6) . 2_656 ? N8 Cu1 I1 105.57(7) . . ? N8 Cu1 Cu1 116.66(7) . 2_656 ? N8 Cu1 P1 111.12(7) . . ? C00F P1 Cu1 113.56(9) . . ? C00G P1 Cu1 115.14(9) . . ? C00G P1 C00F 107.40(12) . . ? C00G P1 C00K 101.01(12) . . ? C00K P1 Cu1 115.55(9) . . ? C00K P1 C00F 102.72(12) . . ? C009 N4 C00A 103.3(2) . . ? N7 N5 H005 124.9 . . ? C009 N5 H005 124.9 . . ? C009 N5 N7 110.3(2) . . ? C00I N6 C00E 117.3(2) . . ? C00A N7 N5 102.3(2) . . ? C00D N8 Cu1 122.57(18) . . ? C00D N8 C00J 118.3(2) . . ? C00J N8 Cu1 117.68(18) . . ? N4 C009 N5 109.6(2) . . ? N4 C009 C00C 126.4(2) . . ? N5 C009 C00C 124.0(2) . . ? N4 C00A C00B 123.1(2) . . ? N7 C00A N4 114.5(2) . . ? N7 C00A C00B 122.4(2) . . ? C00I C00B C00A 120.7(2) . . ? C00Q C00B C00A 121.6(2) . . ? C00Q C00B C00I 117.7(3) . . ? C00D C00C C009 120.0(2) . . ? C00T C00C C009 122.4(2) . . ? C00T C00C C00D 117.6(3) . . ? N8 C00D C00C 123.2(2) . . ? N8 C00D H00D 118.4 . . ? C00C C00D H00D 118.4 . . ? N6 C00E H00E 118.4 . . ? N6 C00E C00X 123.2(3) . . ? C00X C00E H00E 118.4 . . ? C00H C00F P1 115.7(2) . . ? C00N C00F P1 125.2(2) . . ? C00N C00F C00H 119.0(3) . . ? C00P C00G P1 116.8(2) . . ? C00P C00G C00S 119.3(3) . . ? C00S C00G P1 123.8(2) . . ? C00F C00H H00H 119.8 . . ? C00R C00H C00F 120.3(3) . . ? C00R C00H H00H 119.8 . . ? N6 C00I C00B 123.6(3) . . ? N6 C00I H00I 118.2 . . ? C00B C00I H00I 118.2 . . ? N8 C00J H00J 118.6 . . ? N8 C00J C00V 122.7(3) . . ? C00V C00J H00J 118.6 . . ? C00L C00K P1 124.2(2) . . ? C012 C00K P1 116.6(2) . . ? C012 C00K C00L 119.2(3) . . ? C00K C00L H00L 120.2 . . ? C00O C00L C00K 119.7(3) . . ? C00O C00L H00L 120.2 . . ? C00O C00M H00M 120.1 . . ? C00O C00M C011 119.9(3) . . ? C011 C00M H00M 120.1 . . ? C00F C00N H00N 119.7 . . ? C00F C00N C00Y 120.6(3) . . ? C00Y C00N H00N 119.7 . . ? C00L C00O H00O 119.7 . . ? C00M C00O C00L 120.7(3) . . ? C00M C00O H00O 119.7 . . ? C00G C00P H00P 120.0 . . ? C00U C00P C00G 120.0(3) . . ? C00U C00P H00P 120.0 . . ? C00B C00Q H00Q 120.4 . . ? C00X C00Q C00B 119.1(3) . . ? C00X C00Q H00Q 120.4 . . ? C00H C00R H00R 119.9 . . ? C00H C00R C00Z 120.2(3) . . ? C00Z C00R H00R 119.9 . . ? C00G C00S H00S 119.9 . . ? C010 C00S C00G 120.2(3) . . ? C010 C00S H00S 119.9 . . ? C00C C00T H00T 120.0 . . ? C00V C00T C00C 120.0(3) . . ? C00V C00T H00T 120.0 . . ? C00P C00U H00U 119.8 . . ? C00W C00U C00P 120.4(3) . . ? C00W C00U H00U 119.8 . . ? C00J C00V H00V 120.9 . . ? C00T C00V C00J 118.1(3) . . ? C00T C00V H00V 120.9 . . ? C00U C00W H00W 120.1 . . ? C00U C00W C010 119.8(3) . . ? C010 C00W H00W 120.1 . . ? C00E C00X H00X 120.5 . . ? C00Q C00X C00E 119.0(3) . . ? C00Q C00X H00X 120.5 . . ? C00N C00Y H00Y 120.1 . . ? C00Z C00Y C00N 119.9(3) . . ? C00Z C00Y H00Y 120.1 . . ? C00R C00Z H00Z 120.0 . . ? C00Y C00Z C00R 120.0(3) . . ? C00Y C00Z H00Z 120.0 . . ? C00S C010 H010 119.9 . . ? C00W C010 C00S 120.2(3) . . ? C00W C010 H010 119.9 . . ? C00M C011 H011 120.1 . . ? C012 C011 C00M 119.9(3) . . ? C012 C011 H011 120.1 . . ? C00K C012 H012 119.7 . . ? C011 C012 C00K 120.7(3) . . ? C011 C012 H012 119.7 . . ? 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 I1 Cu1 2.6386(4) . ? I1 Cu1 2.6625(4) 2_656 ? Cu1 I1 2.6624(4) 2_656 ? Cu1 Cu1 3.0374(8) 2_656 ? Cu1 P1 2.2342(7) . ? Cu1 N8 2.067(2) . ? P1 C00F 1.828(3) . ? P1 C00G 1.827(3) . ? P1 C00K 1.828(3) . ? N4 C009 1.330(3) . ? N4 C00A 1.363(3) . ? N5 H005 0.8600 . ? N5 N7 1.360(3) . ? N5 C009 1.349(3) . ? N6 C00E 1.342(4) . ? N6 C00I 1.339(4) . ? N7 C00A 1.333(3) . ? N8 C00D 1.331(4) . ? N8 C00J 1.345(4) . ? C009 C00C 1.455(4) . ? C00A C00B 1.473(4) . ? C00B C00I 1.397(4) . ? C00B C00Q 1.389(4) . ? C00C C00D 1.396(4) . ? C00C C00T 1.390(4) . ? C00D H00D 0.9300 . ? C00E H00E 0.9300 . ? C00E C00X 1.383(4) . ? C00F C00H 1.404(4) . ? C00F C00N 1.385(4) . ? C00G C00P 1.395(4) . ? C00G C00S 1.398(4) . ? C00H H00H 0.9300 . ? C00H C00R 1.381(4) . ? C00I H00I 0.9300 . ? C00J H00J 0.9300 . ? C00J C00V 1.389(4) . ? C00K C00L 1.397(4) . ? C00K C012 1.394(4) . ? C00L H00L 0.9300 . ? C00L C00O 1.386(4) . ? C00M H00M 0.9300 . ? C00M C00O 1.381(4) . ? C00M C011 1.387(4) . ? C00N H00N 0.9300 . ? C00N C00Y 1.398(4) . ? C00O H00O 0.9300 . ? C00P H00P 0.9300 . ? C00P C00U 1.395(4) . ? C00Q H00Q 0.9300 . ? C00Q C00X 1.383(4) . ? C00R H00R 0.9300 . ? C00R C00Z 1.397(5) . ? C00S H00S 0.9300 . ? C00S C010 1.390(4) . ? C00T H00T 0.9300 . ? C00T C00V 1.384(4) . ? C00U H00U 0.9300 . ? C00U C00W 1.385(5) . ? C00V H00V 0.9300 . ? C00W H00W 0.9300 . ? C00W C010 1.390(5) . ? C00X H00X 0.9300 . ? C00Y H00Y 0.9300 . ? C00Y C00Z 1.379(5) . ? C00Z H00Z 0.9300 . ? C010 H010 0.9300 . ? C011 H011 0.9300 . ? C011 C012 1.379(4) . ? C012 H012 0.9300 . ?