#------------------------------------------------------------------------------ #$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180485 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/21/54/7215498.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_7215498 loop_ _publ_author_name 'Kolotilov, Sergey V.' 'Cador, Olivier' 'Pointillart, Fabrice' 'Golhen, St\'ephane' 'Le Gal, Yann' 'Gavrilenko, Konstantin S.' 'Ouahab, Lahc\`ene' _publ_section_title ; A new approach towards ferromagnetic conducting materials based on TTF-containing polynuclear complexes ; _journal_issue 42 _journal_name_full 'Journal of Materials Chemistry' _journal_page_first 9505 _journal_paper_doi 10.1039/b925178b _journal_volume 20 _journal_year 2010 _chemical_formula_sum 'C38 H42 Cl2 Cu2 N10 O15' _chemical_formula_weight 1076.80 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 95.005(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.0633(3) _cell_length_b 14.5216(3) _cell_length_c 21.9097(5) _cell_measurement_reflns_used 11310 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.283 _cell_measurement_theta_min 0.998 _cell_volume 4774.32(18) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_sigmaI/netI 0.0657 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 21102 _diffrn_reflns_theta_full 28.33 _diffrn_reflns_theta_max 28.33 _diffrn_reflns_theta_min 1.68 _exptl_absorpt_coefficient_mu 1.078 _exptl_absorpt_correction_type none _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2208 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _refine_diff_density_max 1.337 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 603 _refine_ls_number_reflns 11784 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.1197 _refine_ls_R_factor_gt 0.0770 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1646P)^2^+1.7171P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2247 _refine_ls_wR_factor_ref 0.2594 _reflns_number_gt 7415 _reflns_number_total 11784 _reflns_threshold_expression >2sigma(I) _cod_data_source_file 3.txt _cod_data_source_block import _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_original_sg_symbol_H-M P21/a _cod_database_code 7215498 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Cu1 Cu 0.77987(3) 0.40077(3) 0.77130(2) 0.04286(18) Uani 1 1 d . Cu2 Cu 1.10667(4) 0.72893(4) 0.71539(3) 0.04728(19) Uani 1 1 d . Cl2 Cl 0.78245(14) 0.15172(18) 0.54757(10) 0.1050(6) Uani 1 1 d . Cl1 Cl 0.9237(2) 0.23877(19) 1.03145(12) 0.1183(7) Uani 1 1 d . N9 N 0.8185(3) 0.2538(2) 0.77667(19) 0.0481(9) Uani 1 1 d . O2 O 0.5905(2) 0.3532(3) 0.75329(19) 0.0641(9) Uani 1 1 d . C22 C 1.0198(3) 0.3753(3) 0.7941(3) 0.0567(12) Uani 1 1 d . H22 H 0.9931 0.3179 0.7974 0.068 Uiso 1 1 calc R C6 C 0.6573(3) 0.3859(3) 0.6670(2) 0.0494(10) Uani 1 1 d . O3 O 1.2372(3) 0.8764(3) 0.74867(19) 0.0746(11) Uani 1 1 d . N10 N 0.9989(3) -0.1943(3) 0.7617(2) 0.0581(10) Uani 1 1 d . N2 N 0.8083(2) 0.4291(2) 0.68338(17) 0.0446(8) Uani 1 1 d . O4 O 1.1331(3) 0.9089(2) 0.6594(2) 0.0771(12) Uani 1 1 d . H1 H 1.1643 0.9101 0.6920 0.116 Uiso 1 1 calc R C11 C 1.2056(3) 0.6581(3) 0.8194(2) 0.0499(10) Uani 1 1 d . N4 N 0.6620(2) 0.3799(2) 0.72587(19) 0.0480(8) Uani 1 1 d . C24 C 0.9195(3) 0.5452(3) 0.6661(2) 0.0448(9) Uani 1 1 d . H24 H 0.8839 0.5899 0.6821 0.054 Uiso 1 1 calc R C37 C 0.9903(3) -0.0512(3) 0.8160(2) 0.0533(11) Uani 1 1 d . H37 H 1.0112 -0.0148 0.8491 0.064 Uiso 1 1 calc R C30 C 0.8549(3) 0.1185(3) 0.7223(2) 0.0498(10) Uani 1 1 d . H30 H 0.8569 0.0889 0.6848 0.060 Uiso 1 1 calc R C19 C 1.1003(3) 0.5453(3) 0.7858(2) 0.0469(10) Uani 1 1 d . O1 O 0.6414(2) 0.3962(3) 0.8583(2) 0.0709(10) Uani 1 1 d . H4 H 0.6164 0.3767 0.8261 0.106 Uiso 1 1 calc R C31 C 0.8856(3) 0.0747(3) 0.7763(2) 0.0465(10) Uani 1 1 d . N3 N 0.7262(3) 0.4148(3) 0.85051(19) 0.0518(9) Uani 1 1 d . C18 C 1.0160(3) 0.5404(3) 0.8051(2) 0.0474(10) Uani 1 1 d . H18 H 0.9864 0.5937 0.8154 0.057 Uiso 1 1 calc R C33 C 0.8488(3) 0.2124(3) 0.8285(2) 0.0505(10) Uani 1 1 d . H33 H 0.8473 0.2444 0.8652 0.061 Uiso 1 1 calc R N5 N 1.1414(2) 0.6337(3) 0.78068(19) 0.0489(9) Uani 1 1 d . C29 C 0.8215(3) 0.2064(3) 0.7250(2) 0.0510(10) Uani 1 1 d . H29 H 0.7997 0.2343 0.6885 0.061 Uiso 1 1 calc R N1 N 0.8862(2) 0.4468(2) 0.82641(17) 0.0435(8) Uani 1 1 d . C23 C 0.8925(3) 0.4544(3) 0.6628(2) 0.0460(9) Uani 1 1 d . C36 C 0.9215(3) -0.0211(3) 0.7740(2) 0.0482(10) Uani 1 1 d . C7 C 0.7406(3) 0.4174(3) 0.6433(2) 0.0470(10) Uani 1 1 d . N6 N 1.0298(3) 0.6644(3) 0.64745(18) 0.0487(8) Uani 1 1 d . N7 N 1.2089(3) 0.7917(3) 0.7620(2) 0.0546(10) Uani 1 1 d . C3 C 0.8693(3) 0.4622(3) 0.8819(2) 0.0505(10) Uani 1 1 d . C15 C 1.0139(3) 0.7136(4) 0.5982(2) 0.0550(11) Uani 1 1 d . C17 C 0.9751(3) 0.4543(3) 0.8092(2) 0.0452(9) Uani 1 1 d . C38 C 1.0266(4) -0.1379(4) 0.8065(2) 0.0586(12) Uani 1 1 d . H38 H 1.0737 -0.1573 0.8337 0.070 Uiso 1 1 calc R C25 C 1.0012(3) 0.5687(3) 0.6450(2) 0.0489(10) Uani 1 1 d . C14 C 1.0475(4) 0.8089(4) 0.6014(2) 0.0591(12) Uani 1 1 d . C32 C 0.8825(3) 0.1237(3) 0.8301(2) 0.0527(11) Uani 1 1 d . H32 H 0.9029 0.0972 0.8673 0.063 Uiso 1 1 calc R C35 C 0.8893(3) -0.0832(3) 0.7297(2) 0.0562(11) Uani 1 1 d . H35 H 0.8407 -0.0671 0.7026 0.067 Uiso 1 1 calc R C10 C 1.2451(3) 0.7504(3) 0.8093(2) 0.0539(11) Uani 1 1 d . C2 C 0.7753(4) 0.4465(4) 0.8953(2) 0.0582(12) Uani 1 1 d . N8 N 1.0989(3) 0.8248(3) 0.6503(2) 0.0601(10) Uani 1 1 d . C20 C 1.1446(3) 0.4670(3) 0.7701(3) 0.0630(14) Uani 1 1 d . H20 H 1.2015 0.4714 0.7569 0.076 Uiso 1 1 calc R C28 C 0.9465(4) 0.3876(3) 0.6387(3) 0.0596(12) Uani 1 1 d . H28 H 0.9278 0.3266 0.6361 0.072 Uiso 1 1 calc R C26 C 1.0557(4) 0.5015(4) 0.6229(3) 0.0623(13) Uani 1 1 d . H26 H 1.1115 0.5170 0.6109 0.075 Uiso 1 1 calc R C34 C 0.9271(4) -0.1665(4) 0.7252(3) 0.0613(13) Uani 1 1 d . H34 H 0.9026 -0.2069 0.6955 0.074 Uiso 1 1 calc R C12 C 1.2414(4) 0.6036(4) 0.8736(3) 0.0680(14) Uani 1 1 d . H12A H 1.2102 0.5460 0.8743 0.102 Uiso 1 1 calc R H12B H 1.2333 0.6374 0.9103 0.102 Uiso 1 1 calc R H12C H 1.3037 0.5922 0.8710 0.102 Uiso 1 1 calc R C21 C 1.1048(4) 0.3821(4) 0.7740(3) 0.0724(16) Uani 1 1 d . H21 H 1.1346 0.3292 0.7633 0.087 Uiso 1 1 calc R C4 C 0.9350(4) 0.4902(5) 0.9335(3) 0.0772(17) Uani 1 1 d . H4A H 0.9927 0.4976 0.9186 0.116 Uiso 1 1 calc R H4B H 0.9380 0.4435 0.9646 0.116 Uiso 1 1 calc R H4C H 0.9167 0.5473 0.9504 0.116 Uiso 1 1 calc R C5 C 0.5747(4) 0.3649(5) 0.6275(3) 0.0729(16) Uani 1 1 d . H5A H 0.5288 0.3461 0.6525 0.109 Uiso 1 1 calc R H5B H 0.5863 0.3162 0.5996 0.109 Uiso 1 1 calc R H5C H 0.5557 0.4189 0.6047 0.109 Uiso 1 1 calc R C27 C 1.0267(4) 0.4122(4) 0.6191(3) 0.0669(14) Uani 1 1 d . H27 H 1.0621 0.3676 0.6028 0.080 Uiso 1 1 calc R O6 O 0.8575(6) 0.1948(8) 1.0593(5) 0.198(5) Uani 1 1 d . C8 C 0.7435(4) 0.4338(4) 0.5767(2) 0.0668(14) Uani 1 1 d . H8A H 0.8023 0.4535 0.5687 0.100 Uiso 1 1 calc R H8B H 0.7012 0.4807 0.5635 0.100 Uiso 1 1 calc R H8C H 0.7290 0.3779 0.5546 0.100 Uiso 1 1 calc R C9 C 1.3196(4) 0.7907(5) 0.8513(3) 0.0748(16) Uani 1 1 d . H9A H 1.3349 0.8503 0.8365 0.112 Uiso 1 1 calc R H9B H 1.3707 0.7510 0.8522 0.112 Uiso 1 1 calc R H9C H 1.3007 0.7963 0.8918 0.112 Uiso 1 1 calc R C16 C 0.9698(5) 0.6805(5) 0.5391(3) 0.0816(18) Uani 1 1 d . H16A H 0.9516 0.6176 0.5435 0.122 Uiso 1 1 calc R H16B H 1.0107 0.6844 0.5080 0.122 Uiso 1 1 calc R H16C H 0.9184 0.7179 0.5277 0.122 Uiso 1 1 calc R C13 C 1.0221(5) 0.8823(5) 0.5553(3) 0.087(2) Uani 1 1 d . H13A H 1.0521 0.9385 0.5674 0.130 Uiso 1 1 calc R H13B H 0.9589 0.8918 0.5529 0.130 Uiso 1 1 calc R H13C H 1.0391 0.8635 0.5159 0.130 Uiso 1 1 calc R O5 O 0.9005(10) 0.2689(8) 0.9745(4) 0.250(7) Uani 1 1 d . C1 C 0.7426(5) 0.4658(6) 0.9571(3) 0.093(2) Uani 1 1 d . H1A H 0.6803 0.4514 0.9560 0.140 Uiso 1 1 calc R H1B H 0.7516 0.5297 0.9670 0.140 Uiso 1 1 calc R H1C H 0.7752 0.4285 0.9875 0.140 Uiso 1 1 calc R O12 O 0.7627(6) 0.1469(8) 0.4851(3) 0.185(4) Uani 1 1 d . O10 O 0.8597(5) 0.1920(9) 0.5671(5) 0.213(5) Uani 1 1 d . O9 O 0.7169(5) 0.1960(8) 0.5777(4) 0.170(3) Uani 1 1 d . O7 O 0.9557(9) 0.3068(9) 1.0681(5) 0.244(6) Uani 1 1 d . O8 O 0.9938(12) 0.1755(11) 1.0384(9) 0.310(9) Uani 1 1 d . O11 O 0.7907(17) 0.0589(8) 0.5631(7) 0.341(12) Uani 1 1 d . O1WA O 0.7426(7) 0.3054(9) 0.4115(5) 0.048(2) Uiso 0.30 1 d P O2W O 0.8369(12) 0.6795(12) 1.0565(7) 0.291(8) Uani 1 1 d . O3W O 0.9543(17) -0.0035(12) 0.9608(7) 0.362(13) Uani 1 1 d . O1W O 0.7706(9) -0.1534(9) 0.5909(6) 0.154(5) Uiso 0.70 1 d P 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 Cu1 0.0405(3) 0.0390(3) 0.0490(3) -0.0004(2) 0.0036(2) 0.00025(19) Cu2 0.0510(3) 0.0343(3) 0.0562(4) -0.0008(2) 0.0030(2) -0.0057(2) Cl2 0.0972(14) 0.1239(17) 0.0914(13) -0.0227(12) -0.0065(10) -0.0055(11) Cl1 0.137(2) 0.1154(17) 0.1022(16) 0.0127(13) 0.0094(14) -0.0070(15) N9 0.048(2) 0.0343(18) 0.062(2) 0.0038(16) 0.0072(17) -0.0004(15) O2 0.0448(18) 0.062(2) 0.086(3) 0.0010(19) 0.0092(16) -0.0089(15) C22 0.047(3) 0.035(2) 0.088(4) -0.001(2) 0.004(2) 0.0005(18) C6 0.048(2) 0.033(2) 0.066(3) -0.0004(19) -0.003(2) -0.0012(17) O3 0.089(3) 0.054(2) 0.080(3) 0.0020(19) 0.005(2) -0.033(2) N10 0.070(3) 0.045(2) 0.060(2) -0.0033(19) 0.004(2) 0.0134(19) N2 0.047(2) 0.0346(17) 0.052(2) -0.0020(15) 0.0013(15) -0.0015(14) O4 0.109(3) 0.043(2) 0.077(3) 0.0098(17) 0.000(2) -0.0261(19) C11 0.044(2) 0.044(2) 0.062(3) -0.006(2) 0.0041(19) -0.0015(18) N4 0.045(2) 0.0373(18) 0.062(2) 0.0018(17) 0.0040(16) -0.0025(15) C24 0.050(2) 0.037(2) 0.047(2) -0.0047(17) 0.0046(17) 0.0005(17) C37 0.059(3) 0.042(2) 0.059(3) 0.000(2) 0.005(2) 0.009(2) C30 0.052(3) 0.039(2) 0.058(3) -0.003(2) 0.005(2) 0.0007(18) C19 0.040(2) 0.038(2) 0.061(3) 0.0036(19) -0.0017(18) 0.0006(16) O1 0.049(2) 0.087(3) 0.079(3) 0.010(2) 0.0167(17) 0.0018(17) C31 0.043(2) 0.038(2) 0.059(3) 0.0006(19) 0.0052(18) -0.0030(17) N3 0.049(2) 0.048(2) 0.060(2) 0.0055(18) 0.0116(18) 0.0046(16) C18 0.052(2) 0.035(2) 0.053(2) -0.0030(18) -0.0048(18) 0.0046(17) C33 0.058(3) 0.039(2) 0.054(3) -0.0017(19) 0.006(2) 0.0039(19) N5 0.045(2) 0.0377(19) 0.064(2) 0.0021(17) 0.0041(16) -0.0030(15) C29 0.052(3) 0.040(2) 0.060(3) 0.000(2) -0.001(2) -0.0027(18) N1 0.0465(19) 0.0318(17) 0.051(2) 0.0001(15) -0.0020(15) -0.0008(14) C23 0.053(2) 0.039(2) 0.047(2) -0.0045(18) 0.0048(18) -0.0040(17) C36 0.048(2) 0.039(2) 0.057(3) -0.0015(19) 0.0055(19) -0.0001(18) C7 0.057(3) 0.030(2) 0.054(2) -0.0032(17) -0.0006(19) -0.0014(17) N6 0.054(2) 0.0399(19) 0.053(2) -0.0042(16) 0.0074(16) -0.0065(16) N7 0.053(2) 0.043(2) 0.068(3) -0.0034(19) 0.0041(19) -0.0100(17) C3 0.056(3) 0.045(2) 0.050(3) -0.0001(19) 0.0001(19) -0.0005(19) C15 0.060(3) 0.053(3) 0.052(3) -0.002(2) 0.003(2) -0.008(2) C17 0.044(2) 0.039(2) 0.051(2) -0.0025(18) -0.0043(17) 0.0008(16) C38 0.068(3) 0.054(3) 0.053(3) 0.002(2) -0.002(2) 0.017(2) C25 0.055(3) 0.040(2) 0.052(2) -0.0063(19) 0.0068(19) -0.0045(18) C14 0.071(3) 0.051(3) 0.056(3) 0.003(2) 0.009(2) -0.009(2) C32 0.062(3) 0.044(2) 0.052(3) 0.002(2) 0.002(2) 0.000(2) C35 0.056(3) 0.048(3) 0.063(3) -0.003(2) 0.002(2) 0.008(2) C10 0.050(3) 0.049(3) 0.063(3) -0.008(2) 0.005(2) -0.008(2) C2 0.067(3) 0.058(3) 0.050(3) 0.001(2) 0.010(2) 0.009(2) N8 0.071(3) 0.048(2) 0.062(3) 0.0043(19) 0.008(2) -0.015(2) C20 0.038(2) 0.048(3) 0.103(4) -0.003(3) 0.010(2) 0.0002(19) C28 0.067(3) 0.041(2) 0.072(3) -0.015(2) 0.011(2) -0.005(2) C26 0.056(3) 0.053(3) 0.081(4) -0.013(3) 0.019(2) -0.006(2) C34 0.063(3) 0.050(3) 0.071(3) -0.008(2) 0.005(2) 0.000(2) C12 0.064(3) 0.060(3) 0.076(4) 0.005(3) -0.010(3) 0.002(2) C21 0.061(3) 0.038(3) 0.119(5) -0.005(3) 0.016(3) 0.009(2) C4 0.082(4) 0.088(4) 0.059(3) -0.007(3) -0.008(3) -0.008(3) C5 0.061(3) 0.074(4) 0.080(4) -0.003(3) -0.016(3) -0.012(3) C27 0.065(3) 0.050(3) 0.088(4) -0.017(3) 0.022(3) 0.002(2) O6 0.174(8) 0.242(11) 0.172(8) 0.060(8) -0.008(6) -0.104(8) C8 0.071(3) 0.075(4) 0.053(3) -0.006(3) -0.004(2) 0.005(3) C9 0.063(3) 0.076(4) 0.083(4) -0.006(3) -0.007(3) -0.026(3) C16 0.103(5) 0.075(4) 0.065(3) -0.002(3) -0.003(3) -0.022(4) C13 0.119(6) 0.068(4) 0.071(4) 0.023(3) -0.007(4) -0.022(4) O5 0.411(19) 0.220(11) 0.104(6) 0.055(6) -0.069(9) -0.082(12) C1 0.099(5) 0.128(6) 0.057(3) -0.018(4) 0.029(3) 0.011(4) O12 0.167(7) 0.288(12) 0.095(5) -0.047(6) -0.016(5) 0.040(8) O10 0.121(6) 0.310(13) 0.208(9) -0.154(9) 0.008(6) -0.056(7) O9 0.123(6) 0.232(9) 0.161(7) -0.055(7) 0.035(5) 0.012(6) O7 0.287(14) 0.234(12) 0.206(11) -0.081(9) -0.007(10) -0.124(11) O8 0.34(2) 0.228(15) 0.37(2) 0.031(14) 0.125(16) 0.134(15) O11 0.68(4) 0.117(8) 0.240(14) 0.009(8) 0.120(18) -0.017(14) O2W 0.331(18) 0.31(2) 0.214(13) 0.032(12) -0.063(13) -0.006(15) O3W 0.62(4) 0.280(18) 0.217(13) 0.044(14) 0.19(2) 0.10(2) 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' 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' Cl Cl 0.1484 0.1585 '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' 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_3 N4 Cu1 N3 92.28(17) . N4 Cu1 N1 166.81(15) . N3 Cu1 N1 78.86(16) . N4 Cu1 N2 79.05(15) . N3 Cu1 N2 158.98(15) . N1 Cu1 N2 105.89(15) . N4 Cu1 N9 95.69(15) . N3 Cu1 N9 100.24(16) . N1 Cu1 N9 95.50(14) . N2 Cu1 N9 99.65(15) . N8 Cu2 N7 92.36(18) . N8 Cu2 N5 168.44(17) . N7 Cu2 N5 79.07(16) . N8 Cu2 N6 78.67(16) . N7 Cu2 N6 162.06(17) . N5 Cu2 N6 107.34(15) . N8 Cu2 N10 88.66(18) 1_565 N7 Cu2 N10 95.54(17) 1_565 N5 Cu2 N10 99.80(16) 1_565 N6 Cu2 N10 99.71(16) 1_565 O10 Cl2 O12 116.5(7) . O10 Cl2 O9 106.2(6) . O12 Cl2 O9 113.3(6) . O10 Cl2 O11 106.8(12) . O12 Cl2 O11 101.6(8) . O9 Cl2 O11 112.5(10) . O7 Cl1 O5 111.7(8) . O7 Cl1 O6 108.3(8) . O5 Cl1 O6 115.2(8) . O7 Cl1 O8 101.1(11) . O5 Cl1 O8 116.8(11) . O6 Cl1 O8 102.5(9) . C29 N9 C33 117.3(4) . C29 N9 Cu1 118.9(3) . C33 N9 Cu1 123.4(3) . C17 C22 C21 119.7(5) . N4 C6 C7 113.6(4) . N4 C6 C5 122.7(5) . C7 C6 C5 123.6(5) . C38 N10 C34 116.1(4) . C38 N10 Cu2 116.4(3) 1_545 C34 N10 Cu2 116.6(3) 1_545 C7 N2 C23 119.1(4) . C7 N2 Cu1 113.2(3) . C23 N2 Cu1 127.6(3) . N5 C11 C12 125.5(4) . N5 C11 C10 116.0(4) . C12 C11 C10 118.4(4) . C6 N4 O2 119.6(4) . C6 N4 Cu1 117.5(3) . O2 N4 Cu1 122.7(3) . C23 C24 C25 118.8(4) . C36 C37 C38 117.5(5) . C29 C30 C31 119.0(5) . C18 C19 C20 121.0(4) . C18 C19 N5 119.2(4) . C20 C19 N5 119.8(4) . C32 C31 C30 117.3(4) . C32 C31 C36 123.2(4) . C30 C31 C36 119.5(4) . C2 N3 O1 118.5(5) . C2 N3 Cu1 117.5(4) . O1 N3 Cu1 124.0(3) . C19 C18 C17 119.2(4) . N9 C33 C32 122.7(4) . C11 N5 C19 120.2(4) . C11 N5 Cu2 114.4(3) . C19 N5 Cu2 125.4(3) . N9 C29 C30 123.9(5) . C3 N1 C17 120.4(4) . C3 N1 Cu1 114.1(3) . C17 N1 Cu1 125.3(3) . C24 C23 C28 120.2(4) . C24 C23 N2 119.7(4) . C28 C23 N2 120.1(4) . C35 C36 C37 117.1(4) . C35 C36 C31 121.7(4) . C37 C36 C31 121.2(4) . N2 C7 C6 116.4(4) . N2 C7 C8 123.8(5) . C6 C7 C8 119.8(4) . C15 N6 C25 117.6(4) . C15 N6 Cu2 114.0(3) . C25 N6 Cu2 127.9(3) . C10 N7 O3 119.0(4) . C10 N7 Cu2 117.2(3) . O3 N7 Cu2 123.7(3) . N1 C3 C2 115.6(4) . N1 C3 C4 126.3(5) . C2 C3 C4 118.1(5) . N6 C15 C14 116.0(4) . N6 C15 C16 125.6(5) . C14 C15 C16 118.3(5) . C22 C17 C18 120.0(4) . C22 C17 N1 119.1(4) . C18 C17 N1 120.9(4) . N10 C38 C37 124.7(5) . C26 C25 C24 120.6(4) . C26 C25 N6 120.2(4) . C24 C25 N6 119.2(4) . N8 C14 C15 112.8(4) . N8 C14 C13 122.3(5) . C15 C14 C13 124.7(5) . C31 C32 C33 119.9(4) . C34 C35 C36 120.9(5) . N7 C10 C11 113.3(4) . N7 C10 C9 123.8(5) . C11 C10 C9 122.9(5) . N3 C2 C3 113.8(4) . N3 C2 C1 123.5(6) . C3 C2 C1 122.7(5) . C14 N8 O4 119.0(4) . C14 N8 Cu2 117.7(3) . O4 N8 Cu2 122.5(3) . C19 C20 C21 120.0(5) . C27 C28 C23 119.9(5) . C27 C26 C25 119.5(5) . C35 C34 N10 123.3(5) . C20 C21 C22 120.0(5) . C28 C27 C26 121.0(5) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 N4 1.981(4) . Cu1 N3 1.988(4) . Cu1 N1 2.033(4) . Cu1 N2 2.051(4) . Cu1 N9 2.212(4) . Cu2 N8 1.988(4) . Cu2 N7 1.992(4) . Cu2 N5 2.026(4) . Cu2 N6 2.033(4) . Cu2 N10 2.279(4) 1_565 Cl2 O10 1.339(7) . Cl2 O12 1.378(7) . Cl2 O9 1.392(8) . Cl2 O11 1.393(12) . Cl1 O7 1.336(9) . Cl1 O5 1.340(8) . Cl1 O6 1.372(8) . Cl1 O8 1.397(13) . N9 C29 1.329(6) . N9 C33 1.330(6) . O2 N4 1.336(5) . C22 C17 1.385(6) . C22 C21 1.393(8) . C6 N4 1.288(6) . C6 C7 1.472(7) . C6 C5 1.485(7) . O3 N7 1.342(5) . N10 C38 1.318(7) . N10 C34 1.349(7) . N10 Cu2 2.279(4) 1_545 N2 C7 1.297(6) . N2 C23 1.430(6) . O4 N8 1.334(5) . C11 N5 1.280(6) . C11 C12 1.488(7) . C11 C10 1.490(7) . C24 C23 1.380(6) . C24 C25 1.395(6) . C37 C36 1.395(7) . C37 C38 1.396(7) . C30 C29 1.375(7) . C30 C31 1.387(7) . C19 C18 1.375(7) . C19 C20 1.377(7) . C19 N5 1.434(6) . O1 N3 1.331(5) . C31 C32 1.380(7) . C31 C36 1.496(6) . N3 C2 1.263(7) . C18 C17 1.400(6) . C33 C32 1.384(7) . N1 C3 1.283(6) . N1 C17 1.427(6) . C23 C28 1.399(7) . C36 C35 1.381(7) . C7 C8 1.484(7) . N6 C15 1.300(6) . N6 C25 1.455(6) . N7 C10 1.279(7) . C3 C2 1.489(7) . C3 C4 1.493(7) . C15 C14 1.472(7) . C15 C16 1.482(8) . C25 C26 1.389(7) . C14 N8 1.287(7) . C14 C13 1.495(8) . C35 C34 1.344(7) . C10 C9 1.505(7) . C2 C1 1.505(7) . C20 C21 1.377(7) . C28 C27 1.365(8) . C26 C27 1.369(7) . O1WA O1W 0.631(16) 2_656 O1W O1WA 0.631(16) 2_646