#------------------------------------------------------------------------------ #$Date: 2023-01-28 04:14:05 +0200 (Sat, 28 Jan 2023) $ #$Revision: 280647 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246210.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_7246210 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 'C31 H25 Cu I N4 P, C H4 O' _chemical_formula_sum 'C32 H29 Cu I N4 O P' _chemical_formula_weight 707.00 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-02-01 _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 90 _cell_angle_beta 100.620(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.3493(4) _cell_length_b 15.3341(7) _cell_length_c 20.8594(10) _cell_measurement_reflns_used 9942 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.54 _cell_measurement_theta_min 2.39 _cell_volume 2939.2(2) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 150.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2667 _diffrn_reflns_av_unetI/netI 0.1277 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 44584 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.390 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.880 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5404 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1591 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.7243. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.598 _exptl_crystal_description needle _exptl_crystal_F_000 1416 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _refine_diff_density_max 2.485 _refine_diff_density_min -4.110 _refine_diff_density_rms 0.229 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 366 _refine_ls_number_reflns 7309 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0718 _refine_ls_R_factor_gt 0.0664 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1616 _refine_ls_wR_factor_ref 0.1667 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6299 _reflns_number_total 7309 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ra06986e2.cif _cod_data_source_block cup_CCDC1 _cod_database_code 7246210 _shelx_shelxl_version_number 2014/7 _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 0.849 _shelx_estimated_absorpt_t_min 0.661 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: N3(H3), C1(H1), C3(H3A), C00E(H00E), C00H(H00H), C5(H5), C4(H4), 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), C014(H014) 2.b Idealised Me refined as rotating group: C1S(H1SA,H1SB,H1SC) ; _shelx_res_file ; cup.res created by SHELXL-2014/7 TITL 1_a.res in P2(1)/n REM Old TITL 1 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.101, Rweak 0.005, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C31 Cu I N6 P CELL 0.71073 9.3493 15.3341 20.8594 90 100.62 90 ZERR 4 0.0004 0.0007 0.001 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cu I N O P UNIT 128 116 4 4 16 4 4 L.S. 10 PLAN 20 SIZE 0.09 0.09 0.24 TEMP -123.15 BOND $H LIST 6 fmap 2 acta SHEL 30 0.75 REM REM REM WGHT 0.083600 FVAR 0.27983 I1 4 1.141736 0.612100 0.488725 11.00000 0.01791 0.02105 = 0.02428 0.00362 0.00024 -0.00178 CU1 3 0.873169 0.547690 0.461467 11.00000 0.02060 0.02067 = 0.01521 -0.00194 0.00392 -0.00031 P1 7 0.827146 0.534086 0.353215 11.00000 0.01640 0.01793 = 0.01398 -0.00051 0.00152 0.00025 N1 5 0.749922 0.623233 0.511313 11.00000 0.02064 0.02290 = 0.01557 -0.00367 0.00193 -0.00159 N4 5 0.793641 0.901224 0.526489 11.00000 0.02004 0.02126 = 0.02234 -0.00070 0.00489 0.00166 O1S 6 0.921130 1.114240 0.495759 11.00000 0.02892 0.03343 = 0.04892 0.01071 0.01681 0.00374 N3 5 0.765036 0.985451 0.539314 11.00000 0.01929 0.02128 = 0.02591 0.00053 0.00383 0.00046 AFIX 43 H3 2 0.816452 1.030581 0.530674 11.00000 -1.20000 AFIX 0 N2 5 0.594797 0.909817 0.572484 11.00000 0.02020 0.02179 = 0.01849 -0.00227 0.00509 0.00062 C1 1 0.765876 0.709868 0.517076 11.00000 0.01866 0.02305 = 0.01885 -0.00167 0.00455 -0.00327 AFIX 43 H1 2 0.847236 0.736196 0.503425 11.00000 -1.20000 AFIX 0 C2 1 0.668763 0.763153 0.542147 11.00000 0.02047 0.02177 = 0.01594 -0.00130 0.00081 0.00137 C00B 1 0.687335 0.858542 0.546678 11.00000 0.01953 0.02368 = 0.01684 -0.00156 0.00153 0.00438 C00C 1 0.910192 0.619634 0.310654 11.00000 0.01500 0.02340 = 0.01891 0.00358 0.00162 0.00177 C3 1 0.551811 0.723981 0.563373 11.00000 0.01635 0.02673 = 0.02355 -0.00209 0.00498 0.00256 AFIX 43 H3A 2 0.482322 0.758530 0.579815 11.00000 -1.20000 AFIX 0 C00E 1 0.921042 0.702182 0.338995 11.00000 0.02336 0.02293 = 0.02302 0.00409 0.00235 0.00092 AFIX 43 H00E 2 0.886216 0.711580 0.378439 11.00000 -1.20000 AFIX 0 C00F 1 0.901793 0.432318 0.327723 11.00000 0.02434 0.01850 = 0.01188 0.00012 -0.00017 0.00303 C00G 1 0.638866 0.533456 0.308442 11.00000 0.01854 0.01823 = 0.02155 0.00092 0.00159 0.00047 C00H 1 0.814135 0.358769 0.311689 11.00000 0.02585 0.02469 = 0.02338 -0.00146 -0.00130 -0.00123 AFIX 43 H00H 2 0.712050 0.362732 0.309833 11.00000 -1.20000 AFIX 0 C5 1 0.638657 0.587081 0.534570 11.00000 0.01971 0.02107 = 0.02289 -0.00140 0.00306 -0.00080 AFIX 43 H5 2 0.629423 0.525383 0.533106 11.00000 -1.20000 AFIX 0 C00J 1 0.645862 0.989891 0.567337 11.00000 0.02317 0.02233 = 0.01216 0.00101 0.00203 0.00281 C4 1 0.537492 0.634171 0.560341 11.00000 0.01508 0.02651 = 0.02701 -0.00168 0.00231 -0.00332 AFIX 43 H4 2 0.459904 0.605812 0.575642 11.00000 -1.20000 AFIX 0 C00L 1 0.585337 1.070143 0.589029 11.00000 0.02090 0.02377 = 0.01914 -0.00079 0.00059 0.00411 C00M 1 1.050677 0.424611 0.332315 11.00000 0.02329 0.02685 = 0.02620 0.00062 0.00342 0.00100 AFIX 43 H00M 2 1.111543 0.473776 0.344341 11.00000 -1.20000 AFIX 0 C00N 1 0.961075 0.607177 0.252770 11.00000 0.03172 0.03167 = 0.02385 0.00403 0.01161 0.00516 AFIX 43 H00N 2 0.953342 0.551357 0.232670 11.00000 -1.20000 AFIX 0 C00O 1 0.875806 0.279941 0.298467 11.00000 0.03757 0.02376 = 0.02524 -0.00180 -0.00100 0.00060 AFIX 43 H00O 2 0.815620 0.230359 0.286960 11.00000 -1.20000 AFIX 0 C00P 1 0.457304 1.064962 0.614283 11.00000 0.02814 0.02776 = 0.02328 0.00070 0.00626 0.00118 AFIX 43 H00P 2 0.411301 1.010113 0.616623 11.00000 -1.20000 AFIX 0 C00Q 1 0.653176 1.151551 0.586515 11.00000 0.03135 0.02469 = 0.03027 -0.00254 0.00808 0.00111 AFIX 43 H00Q 2 0.739804 1.156143 0.569044 11.00000 -1.20000 AFIX 0 C00R 1 0.603309 0.517633 0.241377 11.00000 0.02474 0.03806 = 0.01891 -0.00125 -0.00142 0.00435 AFIX 43 H00R 2 0.678229 0.507356 0.217106 11.00000 -1.20000 AFIX 0 C00S 1 1.111893 0.345325 0.319438 11.00000 0.02376 0.03981 = 0.02655 -0.00062 0.00041 0.01411 AFIX 43 H00S 2 1.214296 0.340663 0.322662 11.00000 -1.20000 AFIX 0 C00T 1 1.024689 0.273399 0.302004 11.00000 0.04468 0.02740 = 0.02141 -0.00318 0.00242 0.01705 AFIX 43 H00T 2 1.066677 0.219619 0.292470 11.00000 -1.20000 AFIX 0 C00U 1 0.397321 1.139033 0.635836 11.00000 0.03574 0.03165 = 0.03162 -0.00173 0.01290 0.00273 AFIX 43 H00U 2 0.308938 1.135390 0.652011 11.00000 -1.20000 AFIX 0 C00V 1 0.527488 0.550472 0.342578 11.00000 0.01649 0.02524 = 0.03172 -0.00301 0.00476 -0.00162 AFIX 43 H00V 2 0.549758 0.561320 0.388171 11.00000 -1.20000 AFIX 0 C00W 1 0.593506 1.224508 0.609473 11.00000 0.04448 0.02118 = 0.03090 -0.00203 0.01244 -0.00121 AFIX 43 H00W 2 0.640329 1.279356 0.608545 11.00000 -1.20000 AFIX 0 C00X 1 1.023288 0.675966 0.224065 11.00000 0.03869 0.04959 = 0.03739 0.02297 0.02274 0.01530 AFIX 43 H00X 2 1.058892 0.667039 0.184755 11.00000 -1.20000 AFIX 0 C00Y 1 0.465981 1.218816 0.633903 11.00000 0.04515 0.02392 = 0.03029 -0.00086 0.01085 0.00931 AFIX 43 H00Y 2 0.425381 1.269704 0.649388 11.00000 -1.20000 AFIX 0 C00Z 1 0.982530 0.771089 0.309995 11.00000 0.02716 0.02652 = 0.03663 0.00892 0.00092 -0.00204 AFIX 43 H00Z 2 0.989471 0.827262 0.329532 11.00000 -1.20000 AFIX 0 C010 1 1.032990 0.757432 0.253106 11.00000 0.02962 0.03600 = 0.05637 0.02580 0.01484 0.00315 AFIX 43 H010 2 1.075081 0.804425 0.233410 11.00000 -1.20000 AFIX 0 C011 1 0.383029 0.551652 0.310007 11.00000 0.01897 0.03309 = 0.04718 -0.00016 0.00679 -0.00345 AFIX 43 H011 2 0.307754 0.565323 0.333345 11.00000 -1.20000 AFIX 0 C012 1 0.348549 0.533179 0.244336 11.00000 0.01838 0.03014 = 0.04756 -0.00119 -0.00647 -0.00226 AFIX 43 H012 2 0.249779 0.531661 0.222771 11.00000 -1.20000 AFIX 0 C1S 1 0.843996 1.145485 0.434062 11.00000 0.04594 0.03231 = 0.04781 0.00159 0.00869 0.00491 AFIX 137 H1SA 2 0.868142 1.109101 0.398925 11.00000 -1.50000 H1SB 2 0.872198 1.205983 0.427730 11.00000 -1.50000 H1SC 2 0.739030 1.142685 0.433442 11.00000 -1.50000 AFIX 0 C014 1 0.458722 0.516920 0.210217 11.00000 0.03386 0.03558 = 0.02868 -0.00041 -0.00948 0.00223 AFIX 43 H014 2 0.435382 0.505073 0.164786 11.00000 -1.20000 AFIX 0 H1S 2 1.008137 1.115808 0.499098 11.00000 0.04390 HKLF 4 REM 1_a.res in P2(1)/n REM R1 = 0.0664 for 6299 Fo > 4sig(Fo) and 0.0718 for all 7309 data REM 366 parameters refined using 0 restraints END WGHT 0.0834 0.0000 REM Highest difference peak 2.485, deepest hole -4.110, 1-sigma level 0.229 Q1 1 1.1047 0.5609 0.4858 11.00000 0.05 2.39 Q2 1 1.1796 0.6651 0.4918 11.00000 0.05 2.26 Q3 1 1.1039 0.6649 0.4855 11.00000 0.05 2.26 Q4 1 1.1777 0.5555 0.4977 11.00000 0.05 2.24 Q5 1 0.9050 0.4850 0.4680 11.00000 0.05 1.32 Q6 1 0.8356 0.6013 0.4585 11.00000 0.05 1.30 Q7 1 0.8987 0.6006 0.4600 11.00000 0.05 1.25 Q8 1 0.8381 0.4995 0.4635 11.00000 0.05 1.19 Q9 1 1.2051 0.5641 0.5587 11.00000 0.05 0.91 Q10 1 0.9379 0.5019 0.5258 11.00000 0.05 0.85 Q11 1 1.2174 0.6587 0.5690 11.00000 0.05 0.82 Q12 1 1.2180 0.7218 0.4908 11.00000 0.05 0.76 Q13 1 1.0659 0.7190 0.4839 11.00000 0.05 0.76 Q14 1 1.2797 0.6100 0.5252 11.00000 0.05 0.72 Q15 1 0.5293 0.6759 0.5583 11.00000 0.05 0.71 Q16 1 1.0720 0.6526 0.4160 11.00000 0.05 0.70 Q17 1 0.9487 0.6693 0.3260 11.00000 0.05 0.70 Q18 1 1.0024 0.6135 0.4528 11.00000 0.05 0.68 Q19 1 0.8662 0.4801 0.3559 11.00000 0.05 0.66 Q20 1 0.8497 1.2796 0.4786 11.00000 0.05 0.66 ; _shelx_res_checksum 81637 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 I1 I 1.14174(2) 0.61210(2) 0.48872(2) 0.02154(11) Uani 1 1 d . . . . . Cu1 Cu 0.87317(5) 0.54769(3) 0.46147(2) 0.01875(14) Uani 1 1 d . . . . . P1 P 0.82715(10) 0.53409(6) 0.35321(5) 0.0163(2) Uani 1 1 d . . . . . N1 N 0.7499(3) 0.62323(18) 0.51131(16) 0.0199(6) Uani 1 1 d . . . . . N4 N 0.7936(4) 0.90122(19) 0.52649(17) 0.0211(6) Uani 1 1 d . . . . . O1S O 0.9211(4) 1.11424(18) 0.4958(2) 0.0359(8) Uani 1 1 d . . . . . N3 N 0.7650(3) 0.98545(19) 0.53931(17) 0.0222(6) Uani 1 1 d . . . . . H3 H 0.8165 1.0306 0.5307 0.027 Uiso 1 1 calc R . . . . N2 N 0.5948(3) 0.90982(19) 0.57248(16) 0.0200(6) Uani 1 1 d . . . . . C1 C 0.7659(4) 0.7099(2) 0.51708(19) 0.0200(7) Uani 1 1 d . . . . . H1 H 0.8472 0.7362 0.5034 0.024 Uiso 1 1 calc R . . . . C2 C 0.6688(4) 0.7632(2) 0.54215(19) 0.0197(7) Uani 1 1 d . . . . . C00B C 0.6873(4) 0.8585(2) 0.54668(19) 0.0203(7) Uani 1 1 d . . . . . C00C C 0.9102(4) 0.6196(2) 0.3107(2) 0.0193(7) Uani 1 1 d . . . . . C3 C 0.5518(4) 0.7240(2) 0.5634(2) 0.0220(7) Uani 1 1 d . . . . . H3A H 0.4823 0.7585 0.5798 0.026 Uiso 1 1 calc R . . . . C00E C 0.9210(4) 0.7022(2) 0.3390(2) 0.0233(8) Uani 1 1 d . . . . . H00E H 0.8862 0.7116 0.3784 0.028 Uiso 1 1 calc R . . . . C00F C 0.9018(4) 0.4323(2) 0.32772(18) 0.0187(7) Uani 1 1 d . . . . . C00G C 0.6389(4) 0.5335(2) 0.30844(19) 0.0197(7) Uani 1 1 d . . . . . C00H C 0.8141(4) 0.3588(2) 0.3117(2) 0.0254(8) Uani 1 1 d . . . . . H00H H 0.7120 0.3627 0.3098 0.030 Uiso 1 1 calc R . . . . C5 C 0.6387(4) 0.5871(2) 0.5346(2) 0.0213(7) Uani 1 1 d . . . . . H5 H 0.6294 0.5254 0.5331 0.026 Uiso 1 1 calc R . . . . C00J C 0.6459(4) 0.9899(2) 0.56734(18) 0.0194(7) Uani 1 1 d . . . . . C4 C 0.5375(4) 0.6342(2) 0.5603(2) 0.0231(8) Uani 1 1 d . . . . . H4 H 0.4599 0.6058 0.5756 0.028 Uiso 1 1 calc R . . . . C00L C 0.5853(4) 1.0701(2) 0.5890(2) 0.0217(7) Uani 1 1 d . . . . . C00M C 1.0507(4) 0.4246(2) 0.3323(2) 0.0256(8) Uani 1 1 d . . . . . H00M H 1.1115 0.4738 0.3443 0.031 Uiso 1 1 calc R . . . . C00N C 0.9611(5) 0.6072(2) 0.2528(2) 0.0283(9) Uani 1 1 d . . . . . H00N H 0.9533 0.5514 0.2327 0.034 Uiso 1 1 calc R . . . . C00O C 0.8758(5) 0.2799(2) 0.2985(2) 0.0297(9) Uani 1 1 d . . . . . H00O H 0.8156 0.2304 0.2870 0.036 Uiso 1 1 calc R . . . . C00P C 0.4573(4) 1.0650(3) 0.6143(2) 0.0262(8) Uani 1 1 d . . . . . H00P H 0.4113 1.0101 0.6166 0.031 Uiso 1 1 calc R . . . . C00Q C 0.6532(5) 1.1516(2) 0.5865(2) 0.0285(9) Uani 1 1 d . . . . . H00Q H 0.7398 1.1561 0.5690 0.034 Uiso 1 1 calc R . . . . C00R C 0.6033(4) 0.5176(3) 0.2414(2) 0.0279(8) Uani 1 1 d . . . . . H00R H 0.6782 0.5074 0.2171 0.034 Uiso 1 1 calc R . . . . C00S C 1.1119(4) 0.3453(3) 0.3194(2) 0.0306(9) Uani 1 1 d . . . . . H00S H 1.2143 0.3407 0.3227 0.037 Uiso 1 1 calc R . . . . C00T C 1.0247(5) 0.2734(3) 0.3020(2) 0.0316(9) Uani 1 1 d . . . . . H00T H 1.0667 0.2196 0.2925 0.038 Uiso 1 1 calc R . . . . C00U C 0.3973(5) 1.1390(3) 0.6358(2) 0.0322(9) Uani 1 1 d . . . . . H00U H 0.3089 1.1354 0.6520 0.039 Uiso 1 1 calc R . . . . C00V C 0.5275(4) 0.5505(2) 0.3426(2) 0.0244(8) Uani 1 1 d . . . . . H00V H 0.5498 0.5613 0.3882 0.029 Uiso 1 1 calc R . . . . C00W C 0.5935(5) 1.2245(2) 0.6095(2) 0.0315(9) Uani 1 1 d . . . . . H00W H 0.6403 1.2794 0.6085 0.038 Uiso 1 1 calc R . . . . C00X C 1.0233(5) 0.6760(3) 0.2241(2) 0.0399(11) Uani 1 1 d . . . . . H00X H 1.0589 0.6670 0.1848 0.048 Uiso 1 1 calc R . . . . C00Y C 0.4660(5) 1.2188(3) 0.6339(2) 0.0326(10) Uani 1 1 d . . . . . H00Y H 0.4254 1.2697 0.6494 0.039 Uiso 1 1 calc R . . . . C00Z C 0.9825(4) 0.7711(3) 0.3100(2) 0.0307(9) Uani 1 1 d . . . . . H00Z H 0.9895 0.8273 0.3295 0.037 Uiso 1 1 calc R . . . . C010 C 1.0330(5) 0.7574(3) 0.2531(3) 0.0398(12) Uani 1 1 d . . . . . H010 H 1.0751 0.8044 0.2334 0.048 Uiso 1 1 calc R . . . . C011 C 0.3830(4) 0.5517(3) 0.3100(3) 0.0330(10) Uani 1 1 d . . . . . H011 H 0.3078 0.5653 0.3333 0.040 Uiso 1 1 calc R . . . . C012 C 0.3485(4) 0.5332(3) 0.2443(2) 0.0336(10) Uani 1 1 d . . . . . H012 H 0.2498 0.5317 0.2228 0.040 Uiso 1 1 calc R . . . . C1S C 0.8440(6) 1.1455(3) 0.4341(3) 0.0420(11) Uani 1 1 d . . . . . H1SA H 0.8681 1.1091 0.3989 0.063 Uiso 1 1 calc GR . . . . H1SB H 0.8722 1.2060 0.4277 0.063 Uiso 1 1 calc GR . . . . H1SC H 0.7390 1.1427 0.4334 0.063 Uiso 1 1 calc GR . . . . C014 C 0.4587(5) 0.5169(3) 0.2102(2) 0.0346(10) Uani 1 1 d . . . . . H014 H 0.4354 0.5051 0.1648 0.042 Uiso 1 1 calc R . . . . H1S H 1.008(6) 1.116(3) 0.499(3) 0.044(17) Uiso 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 I1 0.01791(15) 0.02105(17) 0.02428(18) 0.00362(8) 0.00024(11) -0.00178(7) Cu1 0.0206(2) 0.0207(2) 0.0152(3) -0.00194(16) 0.00392(19) -0.00031(16) P1 0.0164(4) 0.0179(4) 0.0140(5) -0.0005(3) 0.0015(3) 0.0003(3) N1 0.0206(15) 0.0229(14) 0.0156(16) -0.0037(12) 0.0019(12) -0.0016(11) N4 0.0200(15) 0.0213(14) 0.0223(18) -0.0007(12) 0.0049(13) 0.0017(12) O1S 0.0289(17) 0.0334(17) 0.049(2) 0.0107(13) 0.0168(17) 0.0037(12) N3 0.0193(14) 0.0213(14) 0.0259(18) 0.0005(13) 0.0038(13) 0.0005(11) N2 0.0202(14) 0.0218(13) 0.0185(16) -0.0023(13) 0.0051(12) 0.0006(12) C1 0.0187(16) 0.0230(17) 0.0188(18) -0.0017(14) 0.0045(14) -0.0033(13) C2 0.0205(16) 0.0218(16) 0.0159(17) -0.0013(14) 0.0008(13) 0.0014(13) C00B 0.0195(16) 0.0237(17) 0.0168(17) -0.0016(15) 0.0015(14) 0.0044(14) C00C 0.0150(16) 0.0234(17) 0.0189(19) 0.0036(14) 0.0016(14) 0.0018(12) C3 0.0163(16) 0.0267(17) 0.0236(19) -0.0021(15) 0.0050(14) 0.0026(13) C00E 0.0234(17) 0.0229(17) 0.023(2) 0.0041(15) 0.0024(15) 0.0009(14) C00F 0.0243(17) 0.0185(15) 0.0119(16) 0.0001(13) -0.0002(14) 0.0030(13) C00G 0.0185(16) 0.0182(15) 0.0215(19) 0.0009(14) 0.0016(14) 0.0005(12) C00H 0.0258(18) 0.0247(18) 0.023(2) -0.0015(16) -0.0013(16) -0.0012(15) C5 0.0197(16) 0.0211(16) 0.023(2) -0.0014(15) 0.0031(15) -0.0008(14) C00J 0.0232(16) 0.0223(16) 0.0122(16) 0.0010(14) 0.0020(13) 0.0028(14) C4 0.0151(16) 0.0265(17) 0.027(2) -0.0017(16) 0.0023(15) -0.0033(14) C00L 0.0209(16) 0.0238(17) 0.0191(18) -0.0008(15) 0.0006(14) 0.0041(14) C00M 0.0233(18) 0.0268(19) 0.026(2) 0.0006(16) 0.0034(16) 0.0010(15) C00N 0.032(2) 0.032(2) 0.024(2) 0.0040(16) 0.0116(18) 0.0052(15) C00O 0.038(2) 0.0238(18) 0.025(2) -0.0018(16) -0.0010(18) 0.0006(16) C00P 0.0281(19) 0.0278(18) 0.023(2) 0.0007(16) 0.0063(16) 0.0012(15) C00Q 0.031(2) 0.0247(18) 0.030(2) -0.0025(17) 0.0081(18) 0.0011(16) C00R 0.0247(18) 0.038(2) 0.019(2) -0.0013(17) -0.0014(15) 0.0044(16) C00S 0.0238(18) 0.040(2) 0.027(2) -0.0006(18) 0.0004(16) 0.0141(17) C00T 0.045(2) 0.0274(19) 0.021(2) -0.0032(16) 0.0024(18) 0.0170(18) C00U 0.036(2) 0.032(2) 0.032(2) -0.0017(19) 0.0129(19) 0.0027(18) C00V 0.0165(16) 0.0252(18) 0.032(2) -0.0030(16) 0.0048(16) -0.0016(13) C00W 0.044(2) 0.0212(18) 0.031(2) -0.0020(17) 0.012(2) -0.0012(16) C00X 0.039(2) 0.050(3) 0.037(3) 0.023(2) 0.023(2) 0.015(2) C00Y 0.045(3) 0.0239(19) 0.030(2) -0.0009(17) 0.011(2) 0.0093(17) C00Z 0.027(2) 0.0265(19) 0.037(2) 0.0089(18) 0.0009(18) -0.0020(15) C010 0.030(2) 0.036(2) 0.056(3) 0.026(2) 0.015(2) 0.0031(18) C011 0.0190(18) 0.033(2) 0.047(3) -0.0002(19) 0.0068(18) -0.0035(15) C012 0.0184(17) 0.030(2) 0.048(3) -0.001(2) -0.0065(18) -0.0023(15) C1S 0.046(3) 0.032(2) 0.048(3) 0.002(2) 0.009(2) 0.005(2) C014 0.034(2) 0.036(2) 0.029(2) -0.0004(18) -0.0095(19) 0.0022(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 68.178(16) . 3_766 ? I1 Cu1 I1 111.822(16) . 3_766 ? I1 Cu1 Cu1 56.145(14) . 3_766 ? I1 Cu1 Cu1 55.677(14) 3_766 3_766 ? P1 Cu1 I1 104.45(3) . . ? P1 Cu1 I1 107.07(3) . 3_766 ? P1 Cu1 Cu1 118.99(3) . 3_766 ? N1 Cu1 I1 106.19(9) . . ? N1 Cu1 I1 104.27(9) . 3_766 ? N1 Cu1 Cu1 117.94(10) . 3_766 ? N1 Cu1 P1 123.07(10) . . ? C00C P1 Cu1 113.79(13) . . ? C00C P1 C00G 102.09(16) . . ? C00F P1 Cu1 111.21(12) . . ? C00F P1 C00C 104.56(17) . . ? C00F P1 C00G 103.26(16) . . ? C00G P1 Cu1 120.28(13) . . ? C1 N1 Cu1 122.9(3) . . ? C1 N1 C5 117.2(3) . . ? C5 N1 Cu1 119.7(2) . . ? C00B N4 N3 102.8(3) . . ? C1S O1S H1S 114(5) . . ? N4 N3 H3 125.0 . . ? C00J N3 N4 110.0(3) . . ? C00J N3 H3 125.0 . . ? C00J N2 C00B 103.8(3) . . ? N1 C1 H1 118.5 . . ? N1 C1 C2 123.1(3) . . ? C2 C1 H1 118.5 . . ? C1 C2 C00B 121.9(3) . . ? C3 C2 C1 118.1(3) . . ? C3 C2 C00B 119.9(3) . . ? N4 C00B N2 114.4(3) . . ? N4 C00B C2 123.9(3) . . ? N2 C00B C2 121.7(3) . . ? C00E C00C P1 116.7(3) . . ? C00N C00C P1 124.4(3) . . ? C00N C00C C00E 118.9(3) . . ? C2 C3 H3A 120.3 . . ? C4 C3 C2 119.4(3) . . ? C4 C3 H3A 120.3 . . ? C00C C00E H00E 119.7 . . ? C00C C00E C00Z 120.6(4) . . ? C00Z C00E H00E 119.7 . . ? C00H C00F P1 121.3(3) . . ? C00M C00F P1 119.1(3) . . ? C00M C00F C00H 119.1(3) . . ? C00R C00G P1 122.6(3) . . ? C00V C00G P1 118.5(3) . . ? C00V C00G C00R 118.9(4) . . ? C00F C00H H00H 119.9 . . ? C00O C00H C00F 120.2(4) . . ? C00O C00H H00H 119.9 . . ? N1 C5 H5 118.1 . . ? N1 C5 C4 123.9(3) . . ? C4 C5 H5 118.1 . . ? N3 C00J C00L 125.0(3) . . ? N2 C00J N3 109.0(3) . . ? N2 C00J C00L 126.0(3) . . ? C3 C4 H4 120.9 . . ? C5 C4 C3 118.2(4) . . ? C5 C4 H4 120.9 . . ? C00P C00L C00J 118.5(3) . . ? C00P C00L C00Q 119.3(4) . . ? C00Q C00L C00J 122.2(4) . . ? C00F C00M H00M 119.8 . . ? C00F C00M C00S 120.4(4) . . ? C00S C00M H00M 119.8 . . ? C00C C00N H00N 119.8 . . ? C00C C00N C00X 120.4(4) . . ? C00X C00N H00N 119.8 . . ? C00H C00O H00O 119.9 . . ? C00T C00O C00H 120.2(4) . . ? C00T C00O H00O 119.9 . . ? C00L C00P H00P 119.8 . . ? C00U C00P C00L 120.3(4) . . ? C00U C00P H00P 119.8 . . ? C00L C00Q H00Q 120.2 . . ? C00W C00Q C00L 119.7(4) . . ? C00W C00Q H00Q 120.2 . . ? C00G C00R H00R 120.0 . . ? C014 C00R C00G 120.1(4) . . ? C014 C00R H00R 120.0 . . ? C00M C00S H00S 119.8 . . ? C00T C00S C00M 120.4(4) . . ? C00T C00S H00S 119.8 . . ? C00O C00T H00T 120.1 . . ? C00S C00T C00O 119.7(4) . . ? C00S C00T H00T 120.1 . . ? C00P C00U H00U 120.0 . . ? C00P C00U C00Y 120.0(4) . . ? C00Y C00U H00U 120.0 . . ? C00G C00V H00V 119.9 . . ? C00G C00V C011 120.1(4) . . ? C011 C00V H00V 119.9 . . ? C00Q C00W H00W 119.7 . . ? C00Q C00W C00Y 120.6(4) . . ? C00Y C00W H00W 119.7 . . ? C00N C00X H00X 120.2 . . ? C010 C00X C00N 119.6(5) . . ? C010 C00X H00X 120.2 . . ? C00U C00Y H00Y 119.9 . . ? C00W C00Y C00U 120.1(4) . . ? C00W C00Y H00Y 119.9 . . ? C00E C00Z H00Z 120.2 . . ? C010 C00Z C00E 119.7(4) . . ? C010 C00Z H00Z 120.2 . . ? C00X C010 H010 119.6 . . ? C00Z C010 C00X 120.7(4) . . ? C00Z C010 H010 119.6 . . ? C00V C011 H011 119.7 . . ? C012 C011 C00V 120.6(4) . . ? C012 C011 H011 119.7 . . ? C011 C012 H012 120.3 . . ? C011 C012 C014 119.4(4) . . ? C014 C012 H012 120.3 . . ? O1S C1S H1SA 109.5 . . ? O1S C1S H1SB 109.5 . . ? O1S C1S H1SC 109.5 . . ? H1SA C1S H1SB 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C00R C014 H014 119.6 . . ? C012 C014 C00R 120.9(4) . . ? C012 C014 H014 119.6 . . ? 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 2.6603(5) . ? I1 Cu1 2.6751(5) 3_766 ? Cu1 I1 2.6750(5) 3_766 ? Cu1 Cu1 2.9904(9) 3_766 ? Cu1 P1 2.2292(10) . ? Cu1 N1 2.048(3) . ? P1 C00C 1.835(4) . ? P1 C00F 1.828(4) . ? P1 C00G 1.834(4) . ? N1 C1 1.340(4) . ? N1 C5 1.346(5) . ? N4 N3 1.356(4) . ? N4 C00B 1.322(5) . ? O1S C1S 1.437(6) . ? O1S H1S 0.80(6) . ? N3 H3 0.8800 . ? N3 C00J 1.352(5) . ? N2 C00B 1.352(5) . ? N2 C00J 1.329(5) . ? C1 H1 0.9500 . ? C1 C2 1.393(5) . ? C2 C00B 1.474(5) . ? C2 C3 1.390(5) . ? C00C C00E 1.393(5) . ? C00C C00N 1.390(6) . ? C3 H3A 0.9500 . ? C3 C4 1.384(5) . ? C00E H00E 0.9500 . ? C00E C00Z 1.393(6) . ? C00F C00H 1.398(5) . ? C00F C00M 1.383(5) . ? C00G C00R 1.398(5) . ? C00G C00V 1.390(5) . ? C00H H00H 0.9500 . ? C00H C00O 1.389(5) . ? C5 H5 0.9500 . ? C5 C4 1.376(5) . ? C00J C00L 1.461(5) . ? C4 H4 0.9500 . ? C00L C00P 1.396(5) . ? C00L C00Q 1.406(5) . ? C00M H00M 0.9500 . ? C00M C00S 1.391(5) . ? C00N H00N 0.9500 . ? C00N C00X 1.392(6) . ? C00O H00O 0.9500 . ? C00O C00T 1.384(6) . ? C00P H00P 0.9500 . ? C00P C00U 1.378(6) . ? C00Q H00Q 0.9500 . ? C00Q C00W 1.375(6) . ? C00R H00R 0.9500 . ? C00R C014 1.388(5) . ? C00S H00S 0.9500 . ? C00S C00T 1.380(6) . ? C00T H00T 0.9500 . ? C00U H00U 0.9500 . ? C00U C00Y 1.386(6) . ? C00V H00V 0.9500 . ? C00V C011 1.396(5) . ? C00W H00W 0.9500 . ? C00W C00Y 1.383(6) . ? C00X H00X 0.9500 . ? C00X C010 1.384(7) . ? C00Y H00Y 0.9500 . ? C00Z H00Z 0.9500 . ? C00Z C010 1.371(7) . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C011 C012 1.378(7) . ? C012 H012 0.9500 . ? C012 C014 1.378(7) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C014 H014 0.9500 . ?