data_General _audit_creation_date '2010-10-17' _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ; ? 2010-10-18 # Formatted by publCIF ; #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Biao Zhou' _publ_contact_author_email 'zhou@chs.nihon-u.ac.jp' _publ_contact_author_fax '+81-3-5317-9433' _publ_contact_author_phone '+81-3-5317-9680' _publ_contact_author_address ; Department of Chemistry College of Humanities and Sciences Nihon University Sakurajosui 3-25-40 Setagaya-Ku Tokyo 156-8550, JAPAN ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G. M. (1997). SHELXL97. University of Gottingen, Germany. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data___2010.05.21-Sm-00F _diffrn_reflns_theta_min 3 #Added by publCIF _diffrn_ambient_pressure 100 #Added by publCIF _diffrn_ambient_temperature 273 #Added by publCIF #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H48 Cu3 N6 O33 Sm2 ' _chemical_formula_moiety 'C24 H48 Cu3 N6 O33 Sm2 ' _chemical_formula_weight 1440.10 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3 c 1' _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_Int_Tables_number 165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-Y,+X-Y,+Z' 3 '-X+Y,-X,+Z' 4 '-X+Y,+Y,1/2+Z' 5 '+X,+X-Y,1/2+Z' 6 '-Y,-X,1/2+Z' 7 '-X,-Y,-Z' 8 '+Y,-X+Y,-Z' 9 '+X-Y,+X,-Z' 10 '+X-Y,-Y,1/2-Z' 11 '-X,-X+Y,1/2-Z' 12 '+Y,+X,1/2-Z' #------------------------------------------------------------------------------ _cell_length_a 13.4105(13) _cell_length_b 13.4105(13) _cell_length_c 14.5808(15) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _cell_volume 2270.9(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7859 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 273.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 2.106 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1418.00 _exptl_absorpt_coefficient_mu 4.043 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 34586 _diffrn_reflns_av_R_equivalents 0.078 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1750 _reflns_number_gt 1477 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.1152 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1750 _refine_ls_number_parameters 106 _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+4.9166P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.86 _refine_diff_density_min -0.98 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'Cu' 'Cu' 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Sm' 'Sm' -0.164 3.442 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 _atom_site_disorder_assembly _atom_site_disorder_group Sm(1) Sm 0.6667 0.3333 0.33214(2) 0.01512(15) Uani 1.00 3 d S . . Cu(1) Cu 0.5000 0.5000 0.5000 0.0222(2) Uani 1.00 2 d S . . O(1) O 0.6377(2) 0.4508(2) 0.4430(2) 0.0313(6) Uani 1.00 1 d . . . O(2) O 0.8035(3) 0.5588(3) 0.3739(2) 0.0341(7) Uani 1.00 1 d . . . O(3) O 0.4756(2) 0.4021(2) 0.6071(2) 0.0336(6) Uani 1.00 1 d . . . O(4) O 0.5646(3) 0.3832(3) 0.7271(2) 0.0377(7) Uani 1.00 1 d . . . O(5) O 0.2799(8) 0.0000 0.2500 0.146(4) Uani 1.00 2 d S . . O(6) O 0.171(2) 0.1613(12) 0.3349(10) 0.47(2) Uani 1.00 1 d . . . N(1) N 0.6515(2) 0.6096(2) 0.5582(2) 0.0241(6) Uani 1.00 1 d . . . C(1) C 0.7291(3) 0.5459(3) 0.4319(2) 0.0240(7) Uani 1.00 1 d . . . C(2) C 0.7454(3) 0.6473(3) 0.4897(2) 0.0285(8) Uani 1.00 1 d . . . C(3) C 0.6673(4) 0.5521(3) 0.6389(2) 0.0328(9) Uani 1.00 1 d . . . C(4) C 0.5625(3) 0.4382(3) 0.6592(2) 0.0232(9) Uani 1.00 1 d . . . H(1) H 0.6488 0.6725 0.5778 0.029 Uiso 1.00 1 c R . . H(2) H 0.8190 0.6810 0.5209 0.034 Uiso 1.00 1 c R . . H(3) H 0.7456 0.7057 0.4502 0.034 Uiso 1.00 1 c R . . H(4) H 0.6852 0.6019 0.6920 0.039 Uiso 1.00 1 c R . . H(5) H 0.7321 0.5405 0.6281 0.039 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sm(1) 0.01774(18) 0.01774(18) 0.0099(2) 0.00887(9) 0.0000 0.0000 Cu(1) 0.0218(3) 0.0284(3) 0.0185(3) 0.0140(3) -0.0026(2) 0.0051(2) O(1) 0.0294(16) 0.0256(15) 0.0361(16) 0.0115(13) 0.0021(12) -0.0072(12) O(2) 0.0330(16) 0.0428(19) 0.0282(16) 0.0203(15) 0.0026(13) -0.0023(14) O(3) 0.0305(15) 0.0388(17) 0.0305(14) 0.0166(13) -0.0044(12) 0.0086(13) O(4) 0.0439(18) 0.0448(18) 0.0255(15) 0.0230(15) -0.0081(14) 0.0092(14) O(5) 0.134(6) 0.226(13) 0.109(7) 0.113(6) -0.017(4) -0.035(8) O(6) 0.63(3) 0.141(11) 0.233(16) -0.121(17) -0.18(2) 0.019(11) N(1) 0.0295(17) 0.0255(16) 0.0223(14) 0.0176(14) -0.0013(13) -0.0006(13) C(1) 0.024(2) 0.028(2) 0.0235(17) 0.0164(17) -0.0039(15) -0.0015(15) C(2) 0.028(2) 0.0252(19) 0.029(2) 0.0106(16) -0.0021(16) -0.0044(16) C(3) 0.038(2) 0.035(2) 0.0229(19) 0.0161(19) -0.0105(17) 0.0001(17) C(4) 0.028(2) 0.028(2) 0.0160(19) 0.0152(19) -0.0025(14) 0.0007(14) #============================================================================== _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'SHELXL' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Sm(1) O(1) 2.421(3) yes . . Sm(1) O(1) 2.420(2) yes . 2_655 Sm(1) O(1) 2.420(3) yes . 3_665 Sm(1) O(2) 2.709(3) yes . . Sm(1) O(2) 2.709(3) yes . 2_655 Sm(1) O(2) 2.707(4) yes . 3_665 Sm(1) O(4) 2.362(3) yes . 4_654 Sm(1) O(4) 2.362(3) yes . 5_554 Sm(1) O(4) 2.363(4) yes . 6_664 Cu(1) O(3) 1.959(3) yes . . Cu(1) O(3) 1.959(3) yes . 7_666 Cu(1) N(1) 2.006(2) yes . . Cu(1) N(1) 2.006(2) yes . 7_666 O(1) C(1) 1.262(4) yes . . O(2) C(1) 1.252(5) yes . . O(3) C(4) 1.267(5) yes . . O(4) C(4) 1.244(6) yes . . N(1) C(2) 1.484(5) yes . . N(1) C(3) 1.478(6) yes . . C(1) C(2) 1.519(6) yes . . C(3) C(4) 1.500(4) yes . . N(1) H(1) 0.910 no . . C(2) H(2) 0.970 no . . C(2) H(3) 0.970 no . . C(3) H(4) 0.970 no . . C(3) H(5) 0.970 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(1) Sm(1) O(1) 80.25(10) yes . . 2_655 O(1) Sm(1) O(1) 80.26(12) yes . . 3_665 O(1) Sm(1) O(2) 50.40(10) yes . . . O(1) Sm(1) O(2) 68.14(10) yes . . 2_655 O(1) Sm(1) O(2) 123.96(11) yes . . 3_665 O(1) Sm(1) O(4) 130.18(10) yes . . 4_654 O(1) Sm(1) O(4) 141.41(13) yes . . 5_554 O(1) Sm(1) O(4) 82.62(13) yes . . 6_664 O(1) Sm(1) O(1) 80.27(9) yes 2_655 . 3_665 O(1) Sm(1) O(2) 123.94(9) yes 2_655 . . O(1) Sm(1) O(2) 50.40(12) yes 2_655 . 2_655 O(1) Sm(1) O(2) 68.17(11) yes 2_655 . 3_665 O(1) Sm(1) O(4) 141.47(15) yes 2_655 . 4_654 O(1) Sm(1) O(4) 82.65(10) yes 2_655 . 5_554 O(1) Sm(1) O(4) 130.16(12) yes 2_655 . 6_664 O(1) Sm(1) O(2) 68.16(11) yes 3_665 . . O(1) Sm(1) O(2) 123.95(10) yes 3_665 . 2_655 O(1) Sm(1) O(2) 50.42(10) yes 3_665 . 3_665 O(1) Sm(1) O(4) 82.66(11) yes 3_665 . 4_654 O(1) Sm(1) O(4) 130.22(15) yes 3_665 . 5_554 O(1) Sm(1) O(4) 141.43(10) yes 3_665 . 6_664 O(2) Sm(1) O(2) 115.06(12) yes . . 2_655 O(2) Sm(1) O(2) 115.10(11) yes . . 3_665 O(2) Sm(1) O(4) 79.80(12) yes . . 4_654 O(2) Sm(1) O(4) 152.33(11) yes . . 5_554 O(2) Sm(1) O(4) 74.27(11) yes . . 6_664 O(2) Sm(1) O(2) 115.10(11) yes 2_655 . 3_665 O(2) Sm(1) O(4) 152.34(10) yes 2_655 . 4_654 O(2) Sm(1) O(4) 74.28(12) yes 2_655 . 5_554 O(2) Sm(1) O(4) 79.78(12) yes 2_655 . 6_664 O(2) Sm(1) O(4) 74.30(13) yes 3_665 . 4_654 O(2) Sm(1) O(4) 79.82(14) yes 3_665 . 5_554 O(2) Sm(1) O(4) 152.36(12) yes 3_665 . 6_664 O(4) Sm(1) O(4) 82.51(11) yes 4_654 . 5_554 O(4) Sm(1) O(4) 82.50(15) yes 4_654 . 6_664 O(4) Sm(1) O(4) 82.49(14) yes 5_554 . 6_664 O(3) Cu(1) N(1) 85.52(12) yes . . . O(3) Cu(1) N(1) 94.48(12) yes . . 7_666 O(3) Cu(1) N(1) 94.48(12) yes 7_666 . . O(3) Cu(1) N(1) 85.52(12) yes 7_666 . 7_666 N(1) Cu(1) N(1) 180.0(2) yes . . 7_666 Sm(1) O(1) C(1) 100.4(2) yes . . . Sm(1) O(2) C(1) 87.1(2) yes . . . Cu(1) O(3) C(4) 114.1(2) yes . . . Sm(1) O(4) C(4) 150.8(3) yes 4_655 . . Cu(1) N(1) C(2) 109.9(2) yes . . . Cu(1) N(1) C(3) 108.2(2) yes . . . C(2) N(1) C(3) 113.3(4) yes . . . O(1) C(1) O(2) 122.1(4) yes . . . O(1) C(1) C(2) 117.7(3) yes . . . O(2) C(1) C(2) 120.2(3) yes . . . N(1) C(2) C(1) 110.5(2) yes . . . N(1) C(3) C(4) 112.5(3) yes . . . O(3) C(4) O(4) 122.7(3) yes . . . O(3) C(4) C(3) 119.0(3) yes . . . O(4) C(4) C(3) 118.3(3) yes . . . Cu(1) N(1) H(1) 108.4 no . . . C(2) N(1) H(1) 108.4 no . . . C(3) N(1) H(1) 108.4 no . . . N(1) C(2) H(2) 109.5 no . . . N(1) C(2) H(3) 109.5 no . . . C(1) C(2) H(2) 109.5 no . . . C(1) C(2) H(3) 109.5 no . . . H(2) C(2) H(3) 108.1 no . . . N(1) C(3) H(4) 109.1 no . . . N(1) C(3) H(5) 109.1 no . . . C(4) C(3) H(4) 109.1 no . . . C(4) C(3) H(5) 109.1 no . . . H(4) C(3) H(5) 107.8 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Sm(1) O(1) C(1) 69.1(2) ? . . 2_655 2_655 O(1) Sm(1) O(1) C(1) 150.8(3) ? 2_655 . . . O(1) Sm(1) O(1) C(1) 150.8(2) ? . . 3_665 3_665 O(1) Sm(1) O(1) C(1) 69.1(2) ? 3_665 . . . O(1) Sm(1) O(2) C(1) 0.6(2) ? . . . . O(2) Sm(1) O(1) C(1) -0.6(2) ? . . . . O(1) Sm(1) O(2) C(1) -94.9(2) ? . . 2_655 2_655 O(2) Sm(1) O(1) C(1) -158.1(3) ? 2_655 . . . O(1) Sm(1) O(2) C(1) -34.2(2) ? . . 3_665 3_665 O(2) Sm(1) O(1) C(1) 95.6(2) ? 3_665 . . . O(1) Sm(1) O(4) C(4) -63.6(5) ? . . 4_654 4_654 O(4) Sm(1) O(1) C(1) -2.6(3) ? 4_654 . . . O(1) Sm(1) O(4) C(4) 161.6(6) ? . . 5_554 5_554 O(4) Sm(1) O(1) C(1) -144.3(2) ? 5_554 . . . O(1) Sm(1) O(4) C(4) -134.2(7) ? . . 6_664 6_664 O(4) Sm(1) O(1) C(1) -76.2(2) ? 6_664 . . . O(1) Sm(1) O(1) C(1) 69.1(2) ? 2_655 . 3_665 3_665 O(1) Sm(1) O(1) C(1) 150.8(2) ? 3_665 . 2_655 2_655 O(1) Sm(1) O(2) C(1) -34.2(3) ? 2_655 . . . O(2) Sm(1) O(1) C(1) 95.5(2) ? . . 2_655 2_655 O(1) Sm(1) O(2) C(1) 0.5(2) ? 2_655 . 2_655 2_655 O(2) Sm(1) O(1) C(1) -0.6(2) ? 2_655 . 2_655 2_655 O(1) Sm(1) O(2) C(1) -94.9(2) ? 2_655 . 3_665 3_665 O(2) Sm(1) O(1) C(1) -158.1(2) ? 3_665 . 2_655 2_655 O(1) Sm(1) O(4) C(4) 161.6(5) ? 2_655 . 4_654 4_654 O(4) Sm(1) O(1) C(1) -144.3(2) ? 4_654 . 2_655 2_655 O(1) Sm(1) O(4) C(4) -134.2(7) ? 2_655 . 5_554 5_554 O(4) Sm(1) O(1) C(1) -76.2(2) ? 5_554 . 2_655 2_655 O(1) Sm(1) O(4) C(4) -63.7(7) ? 2_655 . 6_664 6_664 O(4) Sm(1) O(1) C(1) -2.5(3) ? 6_664 . 2_655 2_655 O(1) Sm(1) O(2) C(1) -94.9(2) ? 3_665 . . . O(2) Sm(1) O(1) C(1) -158.1(2) ? . . 3_665 3_665 O(1) Sm(1) O(2) C(1) -34.2(3) ? 3_665 . 2_655 2_655 O(2) Sm(1) O(1) C(1) 95.6(2) ? 2_655 . 3_665 3_665 O(1) Sm(1) O(2) C(1) 0.5(2) ? 3_665 . 3_665 3_665 O(2) Sm(1) O(1) C(1) -0.6(2) ? 3_665 . 3_665 3_665 O(1) Sm(1) O(4) C(4) -134.2(5) ? 3_665 . 4_654 4_654 O(4) Sm(1) O(1) C(1) -76.2(2) ? 4_654 . 3_665 3_665 O(1) Sm(1) O(4) C(4) -63.6(7) ? 3_665 . 5_554 5_554 O(4) Sm(1) O(1) C(1) -2.5(2) ? 5_554 . 3_665 3_665 O(1) Sm(1) O(4) C(4) 161.6(6) ? 3_665 . 6_664 6_664 O(4) Sm(1) O(1) C(1) -144.3(2) ? 6_664 . 3_665 3_665 O(2) Sm(1) O(2) C(1) -113.9(2) ? . . 2_655 2_655 O(2) Sm(1) O(2) C(1) 23.6(3) ? 2_655 . . . O(2) Sm(1) O(2) C(1) 23.6(2) ? . . 3_665 3_665 O(2) Sm(1) O(2) C(1) -113.8(3) ? 3_665 . . . O(2) Sm(1) O(4) C(4) -65.2(5) ? . . 4_654 4_654 O(4) Sm(1) O(2) C(1) 179.0(3) ? 4_654 . . . O(2) Sm(1) O(4) C(4) 60.7(9) ? . . 5_554 5_554 O(4) Sm(1) O(2) C(1) 127.9(3) ? 5_554 . . . O(2) Sm(1) O(4) C(4) 174.9(7) ? . . 6_664 6_664 O(4) Sm(1) O(2) C(1) 94.0(3) ? 6_664 . . . O(2) Sm(1) O(2) C(1) -113.8(2) ? 2_655 . 3_665 3_665 O(2) Sm(1) O(2) C(1) 23.6(2) ? 3_665 . 2_655 2_655 O(2) Sm(1) O(4) C(4) 60.5(6) ? 2_655 . 4_654 4_654 O(4) Sm(1) O(2) C(1) 128.0(3) ? 4_654 . 2_655 2_655 O(2) Sm(1) O(4) C(4) 174.9(8) ? 2_655 . 5_554 5_554 O(4) Sm(1) O(2) C(1) 94.0(2) ? 5_554 . 2_655 2_655 O(2) Sm(1) O(4) C(4) -65.2(7) ? 2_655 . 6_664 6_664 O(4) Sm(1) O(2) C(1) 179.0(2) ? 6_664 . 2_655 2_655 O(2) Sm(1) O(4) C(4) 174.9(5) ? 3_665 . 4_654 4_654 O(4) Sm(1) O(2) C(1) 94.0(2) ? 4_654 . 3_665 3_665 O(2) Sm(1) O(4) C(4) -65.2(7) ? 3_665 . 5_554 5_554 O(4) Sm(1) O(2) C(1) 179.0(2) ? 5_554 . 3_665 3_665 O(2) Sm(1) O(4) C(4) 60.6(7) ? 3_665 . 6_664 6_664 O(4) Sm(1) O(2) C(1) 128.0(2) ? 6_664 . 3_665 3_665 O(4) Sm(1) O(4) C(4) 10.1(7) ? 4_654 . 5_554 5_554 O(4) Sm(1) O(4) C(4) 93.4(5) ? 5_554 . 4_654 4_654 O(4) Sm(1) O(4) C(4) 93.4(7) ? 4_654 . 6_664 6_664 O(4) Sm(1) O(4) C(4) 10.1(5) ? 6_664 . 4_654 4_654 O(4) Sm(1) O(4) C(4) 10.1(7) ? 5_554 . 6_664 6_664 O(4) Sm(1) O(4) C(4) 93.5(7) ? 6_664 . 5_554 5_554 O(3) Cu(1) N(1) C(2) 131.5(3) ? . . . . O(3) Cu(1) N(1) C(3) 7.3(3) ? . . . . N(1) Cu(1) O(3) C(4) -7.0(3) ? . . . . O(3) Cu(1) N(1) C(2) 48.5(3) ? . . 7_666 7_666 O(3) Cu(1) N(1) C(3) 172.7(3) ? . . 7_666 7_666 N(1) Cu(1) O(3) C(4) 173.0(3) ? 7_666 . . . O(3) Cu(1) N(1) C(2) -48.5(3) ? 7_666 . . . O(3) Cu(1) N(1) C(3) -172.7(3) ? 7_666 . . . N(1) Cu(1) O(3) C(4) -173.0(3) ? . . 7_666 7_666 O(3) Cu(1) N(1) C(2) -131.5(3) ? 7_666 . 7_666 7_666 O(3) Cu(1) N(1) C(3) -7.3(3) ? 7_666 . 7_666 7_666 N(1) Cu(1) O(3) C(4) 7.0(3) ? 7_666 . 7_666 7_666 Sm(1) O(1) C(1) O(2) 1.1(5) ? . . . . Sm(1) O(1) C(1) C(2) 179.3(3) ? . . . . Sm(1) O(2) C(1) O(1) -1.0(4) ? . . . . Sm(1) O(2) C(1) C(2) -179.1(4) ? . . . . Cu(1) O(3) C(4) O(4) -175.4(4) ? . . . . Cu(1) O(3) C(4) C(3) 4.8(6) ? . . . . Sm(1) O(4) C(4) O(3) 151.5(4) ? 4_655 . . . Sm(1) O(4) C(4) C(3) -28.7(9) ? 4_655 . . . Cu(1) N(1) C(2) C(1) -42.5(4) ? . . . . Cu(1) N(1) C(3) C(4) -6.7(5) ? . . . . C(2) N(1) C(3) C(4) -128.8(4) ? . . . . C(3) N(1) C(2) C(1) 78.6(4) ? . . . . O(1) C(1) C(2) N(1) 6.3(6) ? . . . . O(2) C(1) C(2) N(1) -175.5(4) ? . . . . N(1) C(3) C(4) O(3) 1.5(6) ? . . . . N(1) C(3) C(4) O(4) -178.3(4) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(2) O(5) 3.408(8) ? . 3_665 O(2) O(6) 3.269(14) ? . 3_665 O(2) N(1) 2.962(5) ? . 9_656 O(3) O(5) 3.101(6) ? . 5_555 O(4) O(1) 3.158(4) ? . 6_665 O(4) O(2) 3.074(4) ? . 6_665 O(4) O(5) 3.364(10) ? . 5_555 O(4) C(1) 3.339(4) ? . 6_665 O(5) O(2) 3.408(3) ? . 2_655 O(5) O(2) 3.408(4) ? . 11_655 O(5) O(3) 3.101(8) ? . 5_554 O(5) O(3) 3.101(8) ? . 8_556 O(5) O(4) 3.364(8) ? . 5_554 O(5) O(4) 3.364(9) ? . 8_556 O(5) O(6) 3.40(3) ? . . O(5) O(6) 3.60(2) ? . 3_555 O(5) O(6) 3.40(2) ? . 10_555 O(5) O(6) 3.60(3) ? . 12_555 O(5) C(1) 3.576(4) ? . 2_655 O(5) C(1) 3.576(5) ? . 11_655 O(5) C(4) 3.546(9) ? . 5_554 O(5) C(4) 3.546(10) ? . 8_556 O(6) O(2) 3.27(3) ? . 2_655 O(6) O(5) 3.40(3) ? . . O(6) O(5) 3.60(3) ? . 2_555 O(6) O(6) 2.49(2) ? . 12_555 O(6) N(1) 3.198(15) ? . 7_666 O(6) C(2) 3.392(16) ? . 7_666 O(6) C(3) 3.359(15) ? . 7_666 N(1) O(2) 2.962(6) ? . 8_566 N(1) O(6) 3.198(15) ? . 7_666 C(1) O(5) 3.576(5) ? . 3_665 C(2) O(6) 3.392(16) ? . 7_666 C(3) O(6) 3.359(15) ? . 7_666 C(4) O(5) 3.546(9) ? . 5_555 O(2) H(1) 2.126 ? . 9_656 O(2) H(4) 3.394 ? . 9_656 O(5) H(3) 2.957 ? . 2_655 O(5) H(3) 2.957 ? . 11_655 O(6) H(1) 2.656 ? . 7_666 O(6) H(2) 3.469 ? . 2_655 O(6) H(2) 2.935 ? . 7_666 O(6) H(3) 3.306 ? . 2_655 O(6) H(3) 3.501 ? . 7_666 O(6) H(4) 3.407 ? . 6_664 O(6) H(4) 2.800 ? . 7_666 O(6) H(5) 3.573 ? . 7_666 N(1) H(2) 3.407 ? . 8_566 C(1) H(1) 2.887 ? . 9_656 C(2) H(1) 3.239 ? . 9_656 C(2) H(2) 3.398 ? . 8_566 C(2) H(3) 3.592 ? . 9_656 C(3) H(4) 3.406 ? . 12_556 H(1) O(2) 2.126 ? . 8_566 H(1) O(6) 2.656 ? . 7_666 H(1) C(1) 2.887 ? . 8_566 H(1) C(2) 3.239 ? . 8_566 H(1) H(2) 2.759 ? . 8_566 H(1) H(3) 3.560 ? . 8_566 H(1) H(4) 3.434 ? . 12_556 H(2) O(6) 3.469 ? . 3_665 H(2) O(6) 2.935 ? . 7_666 H(2) N(1) 3.407 ? . 9_656 H(2) C(2) 3.398 ? . 9_656 H(2) H(1) 2.759 ? . 9_656 H(2) H(3) 2.672 ? . 9_656 H(3) O(5) 2.957 ? . 3_665 H(3) O(6) 3.306 ? . 3_665 H(3) O(6) 3.501 ? . 7_666 H(3) C(2) 3.592 ? . 8_566 H(3) H(1) 3.560 ? . 9_656 H(3) H(2) 2.672 ? . 8_566 H(4) O(2) 3.394 ? . 8_566 H(4) O(6) 3.407 ? . 6_665 H(4) O(6) 2.800 ? . 7_666 H(4) C(3) 3.406 ? . 12_556 H(4) H(1) 3.434 ? . 12_556 H(4) H(4) 2.571 ? . 12_556 H(5) O(6) 3.573 ? . 7_666 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================