# Copyright The Royal Society of Chemistry, 1999 # CCDC Number 186/ 1287 data_(I) #------------------------------------------------------------------------------ _audit_creation_date '1998-06-02' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' ENTER CONTACT NAME HERE ' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ? _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 7.9740(6) _cell_length_b 23.452(2) _cell_length_c 12.267(1) _cell_angle_alpha 90 _cell_angle_beta 90.911(5) _cell_angle_gamma 90 _cell_volume 2293.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? 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' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.00 _exptl_crystal_size_mid 0.00 _exptl_crystal_size_min 0.00 _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 445.24 _chemical_formula_analytical ? _chemical_formula_sum 'C22 H34 N4 O2 Ni ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 952.00 _exptl_absorpt_coefficient_mu 0.870 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 9111 _reflns_number_total 4917 _reflns_number_gt 1445 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.15075 _diffrn_reflns_av_sigmaI/netI 0.250 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 28.38 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 88 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 136 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Ni 0 4 0.285 1.113 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 8 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ni 0.1640(2) 0.01752(9) 0.2962(2) 0.0249(5) 1.000 . Uani d ? O(1) 0.227(1) 0.0107(5) -0.0451(8) 0.040(3) 1.000 . Uani d ? O(2) 0.274(1) 0.0961(4) 0.0259(8) 0.039(3) 1.000 . Uani d ? O(3) 0.243(1) -0.0756(5) -0.1864(8) 0.041(3) 1.000 . Uani d ? N(1) 0.094(1) -0.0212(5) 0.1667(8) 0.024(3) 1.000 . Uani d ? N(2) 0.199(1) -0.0549(5) 0.3581(9) 0.023(4) 1.000 . Uani d ? N(3) 0.230(1) 0.0604(5) 0.4193(9) 0.022(4) 1.000 . Uani d ? N(4) 0.117(1) 0.0888(5) 0.2259(9) 0.029(4) 1.000 . Uani d ? C(1) 0.127(2) -0.0821(6) 0.178(1) 0.020(4) 1.000 . Uani d ? C(2) 0.103(2) -0.1200(6) 0.093(1) 0.021(4) 1.000 . Uani d ? C(3) 0.139(2) -0.1774(6) 0.105(1) 0.026(5) 1.000 . Uani d ? C(4) 0.107(2) -0.2185(7) 0.014(1) 0.037(5) 1.000 . Uani d ? C(5) 0.212(2) -0.1952(6) 0.203(1) 0.023(4) 1.000 . Uani d ? C(6) 0.260(2) -0.2567(6) 0.221(1) 0.032(5) 1.000 . Uani d ? C(7) 0.237(2) -0.1572(6) 0.289(1) 0.028(5) 1.000 . Uani d ? C(8) 0.189(2) -0.0988(6) 0.281(1) 0.024(5) 1.000 . Uani d ? C(9) 0.203(2) -0.0650(6) 0.465(1) 0.023(4) 1.000 . Uani d ? C(10) 0.179(2) -0.1220(6) 0.515(1) 0.029(5) 1.000 . Uani d ? C(11) 0.217(2) -0.0198(7) 0.538(1) 0.029(4) 1.000 . Uani d ? C(12) 0.234(2) 0.0382(6) 0.522(1) 0.025(5) 1.000 . Uani d ? C(13) 0.250(2) 0.0753(7) 0.621(1) 0.038(5) 1.000 . Uani d ? C(14) 0.248(2) 0.1191(6) 0.393(1) 0.023(4) 1.000 . Uani d ? C(15) 0.324(2) 0.1621(6) 0.455(1) 0.025(4) 1.000 . Uani d ? C(16) 0.331(2) 0.2188(6) 0.421(1) 0.026(5) 1.000 . Uani d ? C(17) 0.407(2) 0.2638(7) 0.491(1) 0.044(5) 1.000 . Uani d ? C(18) 0.259(2) 0.2332(6) 0.321(1) 0.025(5) 1.000 . Uani d ? C(19) 0.265(2) 0.2934(6) 0.275(1) 0.035(5) 1.000 . Uani d ? C(20) 0.193(2) 0.1905(7) 0.256(1) 0.027(5) 1.000 . Uani d ? C(21) 0.182(2) 0.1349(6) 0.293(1) 0.023(4) 1.000 . Uani d ? C(22) 0.463(2) 0.0639(7) -0.106(1) 0.038(5) 1.000 . Uani d ? C(23) 0.309(2) 0.0565(7) -0.037(1) 0.026(5) 1.000 . Uani d ? C(24) 0.406(2) -0.0988(8) -0.208(2) 0.053(6) 1.000 . Uani d ? H(1) -0.0229 -0.0152 0.1547 0.029 1.000 . Uiso c ? H(2) 0.1539 -0.0067 0.1064 0.029 1.000 . Uiso c ? H(3) 0.0600 -0.1065 0.0244 0.026 1.000 . Uiso c ? H(4) -0.0089 -0.2185 -0.0045 0.043 1.000 . Uiso c ? H(5) 0.1702 -0.2076 -0.0475 0.043 1.000 . Uiso c ? H(6) 0.1400 -0.2557 0.0368 0.043 1.000 . Uiso c ? H(7) 0.1963 -0.2716 0.2799 0.038 1.000 . Uiso c ? H(8) 0.2359 -0.2778 0.1571 0.038 1.000 . Uiso c ? H(9) 0.3756 -0.2591 0.2390 0.038 1.000 . Uiso c ? H(10) 0.2886 -0.1705 0.3553 0.033 1.000 . Uiso c ? H(11) 0.0800 -0.1217 0.5565 0.035 1.000 . Uiso c ? H(12) 0.1695 -0.1496 0.4585 0.035 1.000 . Uiso c ? H(13) 0.2728 -0.1307 0.5605 0.035 1.000 . Uiso c ? H(14) 0.2129 -0.0307 0.6131 0.034 1.000 . Uiso c ? H(15) 0.3467 0.0640 0.6617 0.046 1.000 . Uiso c ? H(16) 0.2618 0.1138 0.5986 0.046 1.000 . Uiso c ? H(17) 0.1533 0.0712 0.6636 0.046 1.000 . Uiso c ? H(18) 0.3738 0.1522 0.5234 0.030 1.000 . Uiso c ? H(19) 0.5223 0.2552 0.5042 0.053 1.000 . Uiso c ? H(20) 0.3978 0.2997 0.4559 0.053 1.000 . Uiso c ? H(21) 0.3506 0.2651 0.5587 0.053 1.000 . Uiso c ? H(22) 0.3165 0.3180 0.3267 0.042 1.000 . Uiso c ? H(23) 0.3277 0.2934 0.2097 0.042 1.000 . Uiso c ? H(24) 0.1540 0.3061 0.2594 0.042 1.000 . Uiso c ? H(25) 0.1537 0.1995 0.1838 0.032 1.000 . Uiso c ? H(26) 0.1683 0.0897 0.1566 0.034 1.000 . Uiso c ? H(27) -0.0014 0.0931 0.2165 0.034 1.000 . Uiso c ? H(28) 0.5586 0.0674 -0.0594 0.044 1.000 . Uiso c ? H(29) 0.4749 0.0319 -0.1520 0.044 1.000 . Uiso c ? H(30) 0.4507 0.0975 -0.1486 0.044 1.000 . Uiso c ? 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 Ni 0.032(1) 0.022(1) 0.021(1) -0.001(1) 0.0006(8) 0.003(1) O(1) 0.036(6) 0.037(7) 0.047(7) -0.007(6) 0.011(5) 0.008(6) O(2) 0.052(8) 0.037(7) 0.029(6) 0.001(6) 0.012(5) -0.002(6) O(3) 0.032(7) 0.050(7) 0.039(7) -0.004(6) -0.004(5) -0.010(6) N(1) 0.022(6) 0.025(7) 0.024(6) -0.002(6) 0.011(5) 0.000(6) N(2) 0.026(8) 0.021(7) 0.022(7) 0.008(6) -0.008(6) -0.009(6) N(3) 0.023(7) 0.017(7) 0.024(7) 0.003(6) 0.004(5) -0.004(6) N(4) 0.037(8) 0.023(8) 0.025(7) -0.002(6) -0.009(6) 0.004(6) C(1) 0.018(8) 0.020(9) 0.021(8) -0.006(7) 0.010(6) -0.012(7) C(2) 0.020(9) 0.024(9) 0.020(8) 0.003(7) 0.001(6) 0.009(7) C(3) 0.016(8) 0.03(1) 0.032(9) -0.013(7) 0.007(7) -0.009(7) C(4) 0.04(1) 0.04(1) 0.036(9) -0.003(8) -0.016(8) -0.011(8) C(5) 0.028(9) 0.017(8) 0.025(8) 0.002(7) -0.003(7) -0.004(7) C(6) 0.05(1) 0.024(9) 0.025(9) 0.000(7) 0.010(7) 0.000(7) C(7) 0.03(1) 0.03(1) 0.020(8) -0.007(8) -0.005(7) 0.003(8) C(8) 0.024(9) 0.019(9) 0.03(1) -0.002(7) -0.003(7) 0.013(8) C(9) 0.04(1) 0.023(9) 0.010(8) -0.003(7) 0.017(6) -0.008(8) C(10) 0.05(1) 0.022(9) 0.019(8) 0.010(8) 0.011(7) 0.000(7) C(11) 0.043(9) 0.023(9) 0.021(8) 0.002(9) -0.001(6) 0.020(9) C(12) 0.04(1) 0.03(1) 0.012(8) -0.006(7) -0.004(6) 0.010(7) C(13) 0.05(1) 0.04(1) 0.023(8) -0.012(8) 0.004(8) 0.004(8) C(14) 0.029(9) 0.018(9) 0.022(9) -0.008(7) -0.003(7) -0.012(7) C(15) 0.025(9) 0.026(9) 0.025(8) 0.011(7) 0.000(7) 0.005(7) C(16) 0.03(1) 0.019(9) 0.028(9) -0.008(7) 0.002(7) 0.001(7) C(17) 0.06(1) 0.03(1) 0.04(1) -0.001(9) 0.010(9) -0.002(9) C(18) 0.021(9) 0.022(9) 0.03(1) -0.006(7) 0.016(7) -0.009(8) C(19) 0.04(1) 0.017(9) 0.05(1) -0.005(7) 0.017(8) -0.004(8) C(20) 0.04(1) 0.03(1) 0.017(8) -0.003(8) 0.005(7) -0.001(7) C(21) 0.023(9) 0.018(9) 0.029(9) 0.003(7) 0.002(7) 0.002(8) C(22) 0.05(1) 0.03(1) 0.03(1) 0.000(8) 0.001(8) -0.015(8) C(23) 0.013(8) 0.05(1) 0.017(8) -0.005(7) 0.015(6) 0.017(7) C(24) 0.03(1) 0.06(1) 0.07(1) 0.00(1) -0.003(9) -0.02(1) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details unit _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1445 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0673 _refine_ls_wR_factor_all 0.0810 _refine_ls_wR_factor_ref 0.0810 _refine_ls_goodness_of_fit_all 0.547 _refine_ls_goodness_of_fit_ref 0.547 _refine_ls_shift/su_max 0.0045 _refine_ls_shift/su_mean 0.0126 _refine_diff_density_min -0.52 _refine_diff_density_max 0.63 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. C1 C2 1.541(1) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag # -- ENTER ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 109.4(3) . . . yes ? ? ? ? ? ? ? ? #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? # -- ENTER NON-BONDED CONTACTS HERE, ONE PER LINE -- # e.g. O1 N1 2.841(1) . . yes #------------------------------------------------------------------------------ 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes # END #------------------------------------------------------------------------------ data_Ni(OMTAA) _publ_section_title ; Crystal and molecular structure of omta ; _publ_section_abstract ; We present the crystal and molecular structure of omta . ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using maXus (MacScience, Japan). ; loop_ _publ_author_name _publ_author_address 'Paul D. Croucher' ; Department of Chemistry, Monash University, Clayton, Victoria ; _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'prism' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0 _chemical_formula_sum 'C26 H30 Ni1 N4' _chemical_formula_weight 457.26 _cell_length_a 20.285(1) _cell_length_b 11.546(1) _cell_length_c 19.059(1) _cell_angle_alpha 90.000(1) _cell_angle_beta 94.853(1) _cell_angle_gamma 90.000(1) _cell_volume 4447.8(8) _cell_measurement_reflns_used '??' _cell_measurement_theta_min '1' _cell_measurement_theta_max '??' _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas 1.25 _exptl_absorpt_coefficient_mu 8.935 _cell_measurement_temperature '298' _exptl_absorpt_correction_type 'none' _diffrn_reflns_number 4947 _reflns_number_total 4722 _reflns_number_observed 3614 _reflns_observed_criterion 'refl_observed_if_I_>_3.00_sigma(I)' _diffrn_reflns_theta_max 27.12 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.042 _refine_ls_wR_factor_obs 0.046 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_number_reflns 3614 _refine_ls_number_parameters 280 _refine_ls_goodness_of_fit_obs 2.922 _refine_ls_weighting_scheme 'Unit' _refine_ls_shift/esd_max 0.1504 _refine_ls_shift/esd_mean 0.0191 _refine_diff_density_min -0.44 _refine_diff_density_max 0.51 _refine_ls_extinction_method 'None' _atom_type_scat_source 'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431' _computing_data_reduction 'maXus' _computing_molecular_graphics 'maXus' _computing_publication_material 'maXus' _computing_structure_refinement 'maXus' _computing_structure_solution 'maXus' _diffrn_measurement_device 'Mac Science MXC18' _computing_cell_refinement 'MXC(MAC Science)' _diffrn_measurement_method 'theta/2theta' _computing_data_collection 'MXC(MAC Science)' _diffrn_radiation_type 'xray' _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_radiation_wavelength 0.71073 _diffrn_orient_matrix_type 'X=UH' _diffrn_orient_matrix_UB_11 0.01000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.01000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.01000 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,-Y+0.5,-Z +X+0.5,+Y+0.5,+Z -X,+Y,-Z+0.5 +X,-Y,+Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 -X+0.5,+Y+0.5,-Z+0.5 _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_cell_setting 'Monoclinic' #================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Ni1 0.37300(2) 0.08500(4) 0.22000(2) 0.0224(2) 1.00 Uij N2 0.3639(1) 0.2401(2) 0.2461(1) 0.024(1) 1.00 Uij N3 0.3789(1) -0.0719(2) 0.1966(1) 0.025(1) 1.00 Uij N4 0.3132(1) 0.0952(2) 0.1400(1) 0.024(1) 1.00 Uij N5 0.4299(1) 0.0728(2) 0.3022(1) 0.025(1) 1.00 Uij C6 0.3104(2) 0.3045(3) 0.2287(2) 0.026(2) 1.00 Uij C7 0.3464(2) -0.1950(3) 0.0133(2) 0.031(2) 1.00 Uij C8 0.2638(2) 0.1722(3) 0.1332(2) 0.027(2) 1.00 Uij C9 0.2955(2) 0.4158(3) 0.2654(2) 0.037(2) 1.00 Uij C10 0.3703(2) -0.1871(3) 0.0838(2) 0.031(2) 1.00 Uij C11 0.3771(2) -0.2817(3) 0.2288(2) 0.041(2) 1.00 Uij C12 0.4388(2) -0.0239(3) 0.3398(2) 0.029(2) 1.00 Uij C13 0.4176(2) 0.2757(3) 0.2942(2) 0.025(1) 1.00 Uij C14 0.3112(2) -0.1021(3) -0.0180(2) 0.033(2) 1.00 Uij C15 0.4386(2) 0.3880(3) 0.3097(2) 0.030(2) 1.00 Uij C16 0.4666(2) -0.0244(3) 0.4162(2) 0.038(2) 1.00 Uij C17 0.2620(2) 0.2688(3) 0.1763(2) 0.029(2) 1.00 Uij C18 0.3002(2) -0.0039(3) 0.0217(2) 0.030(2) 1.00 Uij C19 0.3926(2) -0.1559(3) 0.2439(2) 0.029(2) 1.00 Uij C20 0.3564(2) -0.0918(3) 0.1251(2) 0.026(2) 1.00 Uij C21 0.4191(2) -0.1316(3) 0.3124(2) 0.032(2) 1.00 Uij C22 0.3597(2) -0.3038(3) -0.0271(2) 0.042(2) 1.00 Uij C23 0.3205(2) 0.0010(3) 0.0938(2) 0.026(2) 1.00 Uij C24 0.2042(2) 0.1560(3) 0.0802(2) 0.036(2) 1.00 Uij C25 0.4538(2) 0.1824(3) 0.3247(2) 0.027(2) 1.00 Uij C26 0.5109(2) 0.2042(3) 0.3688(2) 0.031(2) 1.00 Uij C27 0.5300(2) 0.3171(3) 0.3864(2) 0.035(2) 1.00 Uij C28 0.5916(2) 0.3350(4) 0.4355(2) 0.048(2) 1.00 Uij C29 0.4935(2) 0.4091(3) 0.3574(2) 0.034(2) 1.00 Uij C30 0.2846(2) -0.1055(4) -0.0948(2) 0.043(2) 1.00 Uij C31 0.5123(2) 0.5326(4) 0.3756(2) 0.052(2) 1.00 Uij H9A 0.33110 0.43340 0.30020 0.05000 1.00 Uiso H9B 0.25520 0.40730 0.28790 0.05000 1.00 Uiso H9C 0.29070 0.47760 0.23160 0.05000 1.00 Uiso H10 0.39690 -0.24920 0.10430 0.05000 1.00 Uiso H11A 0.35950 -0.28990 0.18070 0.05000 1.00 Uiso H11B 0.34510 -0.30830 0.25950 0.05000 1.00 Uiso H11C 0.41680 -0.32690 0.23660 0.05000 1.00 Uiso H15 0.41490 0.45180 0.28730 0.05000 1.00 Uiso H16A 0.47880 0.05300 0.43050 0.05000 1.00 Uiso H16B 0.50490 -0.07350 0.42140 0.05000 1.00 Uiso H16C 0.43360 -0.05310 0.44510 0.05000 1.00 Uiso H17 0.22430 0.31930 0.17170 0.05000 1.00 Uiso H18 0.27820 0.06160 -0.00080 0.05000 1.00 Uiso H21 0.42500 -0.19340 0.34600 0.05000 1.00 Uiso H22A 0.38460 -0.35700 0.00340 0.05000 1.00 Uiso H22B 0.38450 -0.28500 -0.06630 0.05000 1.00 Uiso H22C 0.31840 -0.33880 -0.04400 0.05000 1.00 Uiso H24A 0.21010 0.08740 0.05300 0.05000 1.00 Uiso H24B 0.19980 0.22190 0.04940 0.05000 1.00 Uiso H24C 0.16500 0.14830 0.10480 0.05000 1.00 Uiso H26 0.53720 0.14040 0.38740 0.05000 1.00 Uiso H28A 0.60970 0.26080 0.44940 0.05000 1.00 Uiso H28B 0.58040 0.37660 0.47650 0.05000 1.00 Uiso H28C 0.62370 0.37830 0.41210 0.05000 1.00 Uiso H30A 0.29610 -0.17830 -0.11480 0.05000 1.00 Uiso H30B 0.30370 -0.04350 -0.11990 0.05000 1.00 Uiso H30C 0.23730 -0.09730 -0.09840 0.05000 1.00 Uiso H31A 0.48140 0.58420 0.35090 0.05000 1.00 Uiso H31B 0.55600 0.54810 0.36210 0.05000 1.00 Uiso H31C 0.51140 0.54410 0.42540 0.05000 1.00 Uiso loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ni1 N2 C6 -66.3(24) . . . . ? N3 Ni1 N2 C13 106.2(25) . . . . ? N2 Ni1 N3 C19 -59.1(24) . . . . ? N2 Ni1 N3 C20 111.2(25) . . . . ? N4 Ni1 N2 C6 25.4(3) . . . . ? N2 Ni1 N4 C8 -26.2(3) . . . . ? N4 Ni1 N2 C13 -162.1(3) . . . . ? N2 Ni1 N4 C23 163.1(3) . . . . ? N5 Ni1 N2 C6 -152.2(3) . . . . ? N2 Ni1 N5 C12 150.4(3) . . . . ? N5 Ni1 N2 C13 20.3(3) . . . . ? N2 Ni1 N5 C25 -20.5(3) . . . . ? N3 Ni1 N4 C8 151.0(3) . . . . ? N4 Ni1 N3 C19 -151.0(3) . . . . ? N4 Ni1 N3 C20 19.2(3) . . . . ? N3 Ni1 N4 C23 -19.7(3) . . . . ? N3 Ni1 N5 C12 -26.9(3) . . . . ? N5 Ni1 N3 C19 26.6(3) . . . . ? N5 Ni1 N3 C20 -163.2(3) . . . . ? N3 Ni1 N5 C25 162.2(3) . . . . ? N5 Ni1 N4 C8 66.3(27) . . . . ? N4 Ni1 N5 C12 57.7(27) . . . . ? N5 Ni1 N4 C23 -104.4(28) . . . . ? N4 Ni1 N5 C25 -113.2(28) . . . . ? Ni1 N2 C6 C17 -14.2(3) . . . . ? Ni1 N2 C13 C15 160.1(5) . . . . ? Ni1 N2 C13 C25 -16.0(3) . . . . ? C6 N2 C13 C15 -27.4(4) . . . . ? C13 N2 C6 C17 174.2(5) . . . . ? C6 N2 C13 C25 156.5(5) . . . . ? Ni1 N3 C19 C21 -15.6(3) . . . . ? Ni1 N3 C20 C10 160.2(5) . . . . ? Ni1 N3 C20 C23 -14.9(3) . . . . ? C19 N3 C20 C10 -29.7(4) . . . . ? C20 N3 C19 C21 175.4(5) . . . . ? C19 N3 C20 C23 155.3(5) . . . . ? Ni1 N4 C8 C17 16.3(3) . . . . ? Ni1 N4 C23 C18 -159.0(4) . . . . ? Ni1 N4 C23 C20 16.1(3) . . . . ? C23 N4 C8 C17 -174.2(5) . . . . ? C8 N4 C23 C18 30.4(4) . . . . ? C8 N4 C23 C20 -154.5(5) . . . . ? Ni1 N5 C12 C21 16.0(3) . . . . ? Ni1 N5 C25 C13 16.5(3) . . . . ? Ni1 N5 C25 C26 -158.6(4) . . . . ? C12 N5 C25 C13 -154.4(5) . . . . ? C25 N5 C12 C21 -174.3(5) . . . . ? C12 N5 C25 C26 30.6(4) . . . . ? N2 C6 C17 C8 -5.0(4) . . . . ? C10 C7 C14 C18 -0.5(4) . . . . ? C14 C7 C10 C20 4.1(4) . . . . ? N4 C8 C17 C6 3.8(4) . . . . ? C7 C10 C20 N3 -178.3(6) . . . . ? C7 C10 C20 C23 -3.5(4) . . . . ? N5 C12 C21 C19 4.5(4) . . . . ? N2 C13 C15 C29 -178.6(6) . . . . ? N2 C13 C25 N5 -0.3(3) . . . . ? N2 C13 C25 C26 175.1(5) . . . . ? C15 C13 C25 N5 -176.8(5) . . . . ? C15 C13 C25 C26 -1.3(4) . . . . ? C25 C13 C15 C29 -2.7(4) . . . . ? C7 C14 C18 C23 -3.8(4) . . . . ? C13 C15 C29 C27 4.0(4) . . . . ? C14 C18 C23 N4 179.2(6) . . . . ? C14 C18 C23 C20 4.3(4) . . . . ? N3 C19 C21 C12 -4.6(4) . . . . ? N3 C20 C23 N4 -0.8(3) . . . . ? N3 C20 C23 C18 174.8(5) . . . . ? C10 C20 C23 N4 -176.3(5) . . . . ? C10 C20 C23 C18 -0.7(4) . . . . ? N5 C25 C26 C27 178.9(6) . . . . ? C13 C25 C26 C27 4.1(4) . . . . ? C25 C26 C27 C29 -2.8(4) . . . . ? C26 C27 C29 C15 -1.2(4) . . . . ? N2 C6 C17 H17 174.9(5) . . . . ? C14 C7 C10 H10 -176.1(6) . . . . ? N4 C8 C17 H17 -176.0(6) . . . . ? H10 C10 C20 N3 1.9(4) . . . . ? H10 C10 C20 C23 176.7(6) . . . . ? N5 C12 C21 H21 -175.2(6) . . . . ? N2 C13 C15 H15 1.5(4) . . . . ? C25 C13 C15 H15 177.4(6) . . . . ? C7 C14 C18 H18 176.4(6) . . . . ? H15 C15 C29 C27 -176.1(6) . . . . ? H18 C18 C23 N4 -0.9(4) . . . . ? H18 C18 C23 C20 -175.8(5) . . . . ? N3 C19 C21 H21 175.1(6) . . . . ? N5 C25 C26 H26 -1.4(4) . . . . ? C13 C25 C26 H26 -176.2(6) . . . . ? H26 C26 C27 C29 177.5(6) . . . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N2 1.872(3) . . ? Ni1 N3 1.872(3) . . ? Ni1 N4 1.870(3) . . ? Ni1 N5 1.871(3) . . ? N2 C6 1.334(5) . . ? N2 C13 1.424(4) . . ? N3 C19 1.337(5) . . ? N3 C20 1.419(4) . . ? N4 C8 1.338(5) . . ? N4 C23 1.415(5) . . ? N5 C12 1.331(5) . . ? N5 C25 1.409(5) . . ? C6 C17 1.402(5) . . ? C7 C10 1.392(5) . . ? C7 C14 1.394(5) . . ? C8 C17 1.388(5) . . ? C10 C20 1.395(5) . . ? C12 C21 1.394(6) . . ? C13 C15 1.389(5) . . ? C13 C25 1.402(5) . . ? C14 C18 1.392(5) . . ? C15 C29 1.398(5) . . ? C18 C23 1.402(5) . . ? C19 C21 1.398(5) . . ? C20 C23 1.400(5) . . ? C25 C26 1.395(5) . . ? C26 C27 1.393(6) . . ? C27 C29 1.383(6) . . ? C9 H9A 0.960(4) . . ? C9 H9B 0.960(4) . . ? C9 H9C 0.961(4) . . ? C10 H10 0.960(4) . . ? C11 H11A 0.960(4) . . ? C11 H11B 0.960(4) . . ? C11 H11C 0.961(5) . . ? C15 H15 0.960(4) . . ? C16 H16A 0.961(4) . . ? C16 H16B 0.960(4) . . ? C16 H16C 0.961(4) . . ? C17 H17 0.960(4) . . ? C18 H18 0.961(4) . . ? C21 H21 0.959(4) . . ? C22 H22A 0.960(4) . . ? C22 H22B 0.960(4) . . ? C22 H22C 0.961(5) . . ? C24 H24A 0.960(4) . . ? C24 H24B 0.961(4) . . ? C24 H24C 0.961(4) . . ? C26 H26 0.960(4) . . ? C28 H28A 0.960(5) . . ? C28 H28B 0.961(5) . . ? C28 H28C 0.960(5) . . ? C30 H30A 0.960(5) . . ? C30 H30B 0.961(5) . . ? C30 H30C 0.961(5) . . ? C31 H31A 0.959(5) . . ? C31 H31B 0.961(5) . . ? C31 H31C 0.960(5) . . ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ni1 N3 177.3(2) . . . ? N2 Ni1 N4 94.9(2) . . . ? N2 Ni1 N5 85.3(2) . . . ? N3 Ni1 N4 85.2(2) . . . ? N3 Ni1 N5 94.5(2) . . . ? N4 Ni1 N5 177.6(2) . . . ? Ni1 N2 C6 124.3(3) . . . ? Ni1 N2 C13 111.1(2) . . . ? C6 N2 C13 124.1(3) . . . ? Ni1 N3 C19 123.7(3) . . . ? Ni1 N3 C20 111.3(3) . . . ? C19 N3 C20 124.2(3) . . . ? Ni1 N4 C8 123.4(3) . . . ? Ni1 N4 C23 111.4(2) . . . ? C8 N4 C23 124.6(3) . . . ? Ni1 N5 C12 124.1(3) . . . ? Ni1 N5 C25 111.1(2) . . . ? C12 N5 C25 124.2(3) . . . ? N2 C6 C17 121.3(3) . . . ? C10 C7 C14 119.1(4) . . . ? N4 C8 C17 122.3(3) . . . ? C7 C10 C20 121.7(4) . . . ? N5 C12 C21 121.7(3) . . . ? N2 C13 C15 127.6(3) . . . ? N2 C13 C25 113.0(3) . . . ? C15 C13 C25 119.3(3) . . . ? C7 C14 C18 119.6(3) . . . ? C13 C15 C29 120.9(4) . . . ? C6 C17 C8 127.3(3) . . . ? C14 C18 C23 121.2(4) . . . ? N3 C19 C21 121.7(4) . . . ? N3 C20 C10 127.3(3) . . . ? N3 C20 C23 113.5(3) . . . ? C10 C20 C23 119.1(3) . . . ? C12 C21 C19 127.2(4) . . . ? N4 C23 C18 127.1(3) . . . ? N4 C23 C20 113.6(3) . . . ? C18 C23 C20 119.1(3) . . . ? N5 C25 C13 114.2(3) . . . ? N5 C25 C26 126.3(4) . . . ? C13 C25 C26 119.4(4) . . . ? C25 C26 C27 120.9(4) . . . ? C26 C27 C29 119.6(4) . . . ? C15 C29 C27 119.7(4) . . . ? H9A C9 H9B 109.4(4) . . . ? H9A C9 H9C 109.5(4) . . . ? H9B C9 H9C 109.5(4) . . . ? C7 C10 H10 118.8(4) . . . ? C20 C10 H10 119.5(4) . . . ? H11A C11 H11B 109.5(5) . . . ? H11A C11 H11C 109.5(4) . . . ? H11B C11 H11C 109.4(4) . . . ? C13 C15 H15 119.3(4) . . . ? C29 C15 H15 119.8(4) . . . ? H16A C16 H16B 109.5(4) . . . ? H16A C16 H16C 109.5(4) . . . ? H16B C16 H16C 109.5(4) . . . ? C6 C17 H17 113.0(4) . . . ? C8 C17 H17 119.7(4) . . . ? C14 C18 H18 119.2(3) . . . ? C23 C18 H18 119.5(4) . . . ? C12 C21 H21 113.4(4) . . . ? C19 C21 H21 119.4(4) . . . ? H22A C22 H22B 109.4(4) . . . ? H22A C22 H22C 109.5(4) . . . ? H22B C22 H22C 109.5(4) . . . ? H24A C24 H24B 109.5(4) . . . ? H24A C24 H24C 109.5(4) . . . ? H24B C24 H24C 109.5(4) . . . ? C25 C26 H26 119.4(4) . . . ? C27 C26 H26 119.7(4) . . . ? H28A C28 H28B 109.4(4) . . . ? H28A C28 H28C 109.5(4) . . . ? H28B C28 H28C 109.5(5) . . . ? H30A C30 H30B 109.5(4) . . . ? H30A C30 H30C 109.4(4) . . . ? H30B C30 H30C 109.5(4) . . . ? H31A C31 H31B 109.4(5) . . . ? H31A C31 H31C 109.5(5) . . . ? H31B C31 H31C 109.5(5) . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ni1 Ni1 5.1825 1_555 5_655 ? Ni1 N5 4.058(2) 1_555 5_655 ? Ni1 C9 3.967(4) 1_555 6_545 ? Ni1 C12 4.265(3) 1_555 5_655 ? Ni1 C16 4.511(4) 1_555 5_655 ? Ni1 C25 3.852(3) 1_555 5_655 ? Ni1 C26 3.314(3) 1_555 5_655 ? Ni1 C27 3.980(4) 1_555 5_655 ? Ni1 C28 4.242(4) 1_555 5_655 ? Ni1 C30 4.099(3) 1_555 6_556 ? Ni1 H9B 3.3059 1_555 6_545 ? Ni1 H9C 3.7328 1_555 6_545 ? Ni1 H26 2.9237 1_555 5_655 ? Ni1 H30A 3.7866 1_555 6_556 ? Ni1 H30B 3.4989 1_555 6_556 ? N2 C26 3.515(4) 1_555 5_655 ? C6 C28 3.863(5) 1_555 5_655 ? C7 C14 3.971(5) 1_555 3_545 ? C7 C30 3.934(5) 1_555 3_545 ? C8 C9 3.787(5) 1_555 6_545 ? C8 C28 3.808(5) 1_555 5_655 ? C8 H11B 3.143(3) 1_555 6_555 ? C9 C11 3.952(5) 1_555 1_565 ? C9 C19 3.894(5) 1_555 6_555 ? C9 C20 3.866(5) 1_555 6_555 ? C9 C23 3.844(5) 1_555 6_555 ? C10 C16 3.805(5) 1_555 5_655 ? C10 C30 3.970(5) 1_555 3_545 ? C10 H16B 2.860(3) 1_555 5_655 ? C11 C17 3.527(5) 1_555 6_545 ? C11 C31 3.787(6) 1_555 5_645 ? C11 H17 3.138(4) 1_555 6_545 ? C11 H31B 3.017(4) 1_555 5_645 ? C12 C30 3.772(5) 1_555 6_556 ? C12 H30B 3.010(3) 1_555 6_556 ? C13 C13 3.869(4) 1_555 5_655 ? C13 C15 3.884(5) 1_555 5_655 ? C13 C22 3.710(5) 1_555 6_556 ? C13 C25 3.755(4) 1_555 5_655 ? C13 C26 3.633(4) 1_555 5_655 ? C13 C27 3.718(4) 1_555 5_655 ? C13 C29 3.854(5) 1_555 5_655 ? C13 H22B 2.799(3) 1_555 6_556 ? C14 C16 3.783(5) 1_555 6_555 ? C14 C22 3.800(5) 1_555 3_545 ? C14 H16C 3.188(3) 1_555 6_555 ? C14 H22C 3.049(3) 1_555 3_545 ? C15 C15 3.513(5) 1_555 5_655 ? C15 C22 3.745(5) 1_555 6_556 ? C15 C27 3.930(5) 1_555 5_655 ? C15 C29 3.583(5) 1_555 5_655 ? C15 H22B 2.940(3) 1_555 6_556 ? C16 C16 3.410(5) 1_555 2_656 ? C16 C20 3.820(5) 1_555 5_655 ? C16 C30 3.974(6) 1_555 6_556 ? C16 H16A 3.054(3) 1_555 2_656 ? C17 C19 3.703(4) 1_555 6_555 ? C17 C21 3.873(5) 1_555 6_555 ? C17 C28 3.875(5) 1_555 5_655 ? C17 H11B 2.731(3) 1_555 6_555 ? C18 C22 3.939(5) 1_555 3_545 ? C18 H22C 3.072(3) 1_555 3_545 ? C19 H9B 3.095(3) 1_555 6_545 ? C19 H17 2.990(3) 1_555 6_545 ? C20 H9B 2.917(3) 1_555 6_545 ? C20 H16B 3.028(3) 1_555 5_655 ? C21 H17 3.004(3) 1_555 6_545 ? C22 C25 3.808(5) 1_555 6_555 ? C22 C26 3.962(5) 1_555 6_555 ? C22 C27 3.955(5) 1_555 6_555 ? C22 C29 3.834(5) 1_555 6_555 ? C23 H9B 3.033(3) 1_555 6_545 ? C24 C28 3.430(5) 1_555 7_455 ? C24 H28A 3.163(3) 1_555 7_455 ? C24 H28B 3.085(3) 1_555 7_455 ? C25 C25 3.539(4) 1_555 5_655 ? C25 C26 3.824(4) 1_555 5_655 ? C25 C30 3.977(5) 1_555 6_556 ? C25 H22B 2.862(3) 1_555 6_556 ? C26 H22B 3.084(3) 1_555 6_556 ? C27 H22B 3.180(3) 1_555 6_556 ? C28 H24B 3.026(4) 1_555 7_556 ? C29 H22B 3.098(3) 1_555 6_556 ? C31 H10 3.125(5) 1_555 5_665 ? C31 H11C 3.129(4) 1_555 5_665 ? Ni1 Ni1 5.1825 1_555 5_655 ? Ni1 N5 4.058(2) 1_555 5_655 ? Ni1 C9 3.967(4) 1_555 6_545 ? Ni1 C12 4.265(3) 1_555 5_655 ? Ni1 C16 4.511(4) 1_555 5_655 ? Ni1 C25 3.852(3) 1_555 5_655 ? Ni1 C26 3.314(3) 1_555 5_655 ? Ni1 C27 3.980(4) 1_555 5_655 ? Ni1 C28 4.242(4) 1_555 5_655 ? Ni1 C30 4.099(3) 1_555 6_556 ? Ni1 H9B 3.3059 1_555 6_545 ? Ni1 H9C 3.7328 1_555 6_545 ? Ni1 H26 2.9237 1_555 5_655 ? Ni1 H30A 3.7866 1_555 6_556 ? Ni1 H30B 3.4989 1_555 6_556 ? N2 C26 3.515(4) 1_555 5_655 ? C6 C28 3.863(5) 1_555 5_655 ? C7 C14 3.971(5) 1_555 3_545 ? C7 C30 3.934(5) 1_555 3_545 ? C8 C9 3.787(5) 1_555 6_545 ? C8 C28 3.808(5) 1_555 5_655 ? C8 H11B 3.143(3) 1_555 6_555 ? C9 C11 3.952(5) 1_555 1_565 ? C9 C19 3.894(5) 1_555 6_555 ? C9 C20 3.866(5) 1_555 6_555 ? C9 C23 3.844(5) 1_555 6_555 ? C10 C16 3.805(5) 1_555 5_655 ? C10 C30 3.970(5) 1_555 3_545 ? C10 H16B 2.860(3) 1_555 5_655 ? C11 C17 3.527(5) 1_555 6_545 ? C11 C31 3.787(6) 1_555 5_645 ? C11 H17 3.138(4) 1_555 6_545 ? C11 H31B 3.017(4) 1_555 5_645 ? C12 C30 3.772(5) 1_555 6_556 ? C12 H30B 3.010(3) 1_555 6_556 ? C13 C13 3.869(4) 1_555 5_655 ? C13 C15 3.884(5) 1_555 5_655 ? C13 C22 3.710(5) 1_555 6_556 ? C13 C25 3.755(4) 1_555 5_655 ? C13 C26 3.633(4) 1_555 5_655 ? C13 C27 3.718(4) 1_555 5_655 ? C13 C29 3.854(5) 1_555 5_655 ? C13 H22B 2.799(3) 1_555 6_556 ? C14 C16 3.783(5) 1_555 6_555 ? C14 C22 3.800(5) 1_555 3_545 ? C14 H16C 3.188(3) 1_555 6_555 ? C14 H22C 3.049(3) 1_555 3_545 ? C15 C15 3.513(5) 1_555 5_655 ? C15 C22 3.745(5) 1_555 6_556 ? C15 C27 3.930(5) 1_555 5_655 ? C15 C29 3.583(5) 1_555 5_655 ? C15 H22B 2.940(3) 1_555 6_556 ? C16 C16 3.410(5) 1_555 2_656 ? C16 C20 3.820(5) 1_555 5_655 ? C16 C30 3.974(6) 1_555 6_556 ? C16 H16A 3.054(3) 1_555 2_656 ? C17 C19 3.703(4) 1_555 6_555 ? C17 C21 3.873(5) 1_555 6_555 ? C17 C28 3.875(5) 1_555 5_655 ? C17 H11B 2.731(3) 1_555 6_555 ? C18 C22 3.939(5) 1_555 3_545 ? C18 H22C 3.072(3) 1_555 3_545 ? C19 H9B 3.095(3) 1_555 6_545 ? C19 H17 2.990(3) 1_555 6_545 ? C20 H9B 2.917(3) 1_555 6_545 ? C20 H16B 3.028(3) 1_555 5_655 ? C21 H17 3.004(3) 1_555 6_545 ? C22 C25 3.808(5) 1_555 6_555 ? C22 C26 3.962(5) 1_555 6_555 ? C22 C27 3.955(5) 1_555 6_555 ? C22 C29 3.834(5) 1_555 6_555 ? C23 H9B 3.033(3) 1_555 6_545 ? C24 C28 3.430(5) 1_555 7_455 ? C24 H28A 3.163(3) 1_555 7_455 ? C24 H28B 3.085(3) 1_555 7_455 ? C25 C25 3.539(4) 1_555 5_655 ? C25 C26 3.824(4) 1_555 5_655 ? C25 C30 3.977(5) 1_555 6_556 ? C25 H22B 2.862(3) 1_555 6_556 ? C26 H22B 3.084(3) 1_555 6_556 ? C27 H22B 3.180(3) 1_555 6_556 ? C28 H24B 3.026(4) 1_555 7_556 ? C29 H22B 3.098(3) 1_555 6_556 ? C31 H10 3.125(5) 1_555 5_665 ? C31 H11C 3.129(4) 1_555 5_665 ? # END #=================================================== data_[Ni(OMTAA)C60](CS2)2 #------------------------------------------------------------------------------ _audit_creation_date '1998-06-02' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' ENTER CONTACT NAME HERE ' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ? _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 21.8510(5) _cell_length_b 13.2492(4) _cell_length_c 19.6201(5) _cell_angle_alpha 90 _cell_angle_beta 105.711(1) _cell_angle_gamma 90 _cell_volume 5468.0(2) _cell_formula_units_Z 3 _cell_measurement_temperature 546.4 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2+y, +z' ' -x, +y,1/2-z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2-x,1/2-y, -z' ' +x, -y,1/2+z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.00 _exptl_crystal_size_mid 0.00 _exptl_crystal_size_min 0.00 _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1312.74 _chemical_formula_analytical ? _chemical_formula_sum 'C87 H30 N4 Ni2 S2 ' _chemical_formula_moiety 'C87 H30 N4 Ni2 S2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2004.00 _exptl_absorpt_coefficient_mu 0.620 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 546.4 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 7032 _reflns_number_total 7032 _reflns_number_gt 5070 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.040 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 261 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 90 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 12 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ni 0 6 0.285 1.113 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 6 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ni(1) 0.5000 0.07977(6) 0.2500 0.000209(3) 1.000 . Uani d ? S(1) 0.7922(2) 0.1643(2) 0.4561(2) 0.00208(3) 1.000 . Uani d ? S(2) 0.7968(1) 0.3648(2) 0.3804(1) 0.00120(1) 1.000 . Uani d ? N(1) 0.4703(2) 0.0814(3) 0.1516(2) 0.00023(1) 1.000 . Uani d ? N(2) 0.5851(1) 0.0793(3) 0.2508(2) 0.00022(1) 1.000 . Uani d ? C(1) 0.5026(2) 0.1180(3) 0.1088(2) 0.00025(1) 1.000 . Uani d ? C(2) 0.4704(2) 0.1455(4) 0.0326(2) 0.00039(1) 1.000 . Uani d ? C(3) 0.5675(2) 0.1380(3) 0.1328(2) 0.00025(1) 1.000 . Uani d ? C(4) 0.6083(2) 0.1158(3) 0.1992(2) 0.00023(1) 1.000 . Uani d ? C(5) 0.6770(2) 0.1403(4) 0.2103(2) 0.00033(1) 1.000 . Uani d ? C(6) 0.6234(2) 0.0411(3) 0.3164(2) 0.00022(1) 1.000 . Uani d ? C(7) 0.6813(2) -0.0096(3) 0.3278(2) 0.00028(1) 1.000 . Uani d ? C(8) 0.7102(2) -0.0558(3) 0.3918(3) 0.00030(1) 1.000 . Uani d ? C(9) 0.7711(2) -0.1140(4) 0.4006(3) 0.00046(3) 1.000 . Uani d ? C(10) 0.6797(2) -0.0518(3) 0.4464(2) 0.00030(1) 1.000 . Uani d ? C(11) 0.7073(2) -0.1066(4) 0.5156(3) 0.00046(3) 1.000 . Uani d ? C(12) 0.6216(2) -0.0039(3) 0.4344(2) 0.00027(1) 1.000 . Uani d ? C(13) 0.5928(2) 0.0429(3) 0.3708(2) 0.00022(1) 1.000 . Uani d ? C(14) 0.8362(2) 0.0276(4) 0.1852(3) 0.00043(3) 1.000 . Uani d ? C(15) 0.8360(2) 0.1323(4) 0.1848(3) 0.00037(1) 1.000 . Uani d ? C(16) 0.8620(2) 0.1853(4) 0.1356(3) 0.00037(1) 1.000 . Uani d ? C(17) 0.8867(2) 0.1341(4) 0.0883(2) 0.00041(3) 1.000 . Uani d ? C(18) 0.8870(2) 0.0261(4) 0.0875(3) 0.00044(3) 1.000 . Uani d ? C(19) 0.8621(2) -0.0272(4) 0.1358(3) 0.00051(3) 1.000 . Uani d ? C(20) 0.8946(3) -0.1170(5) 0.1710(4) 0.00077(3) 1.000 . Uani d ? C(21) 0.8889(3) -0.1157(5) 0.2455(5) 0.00094(4) 1.000 . Uani d ? C(22) 0.8522(3) -0.0251(5) 0.2532(3) 0.00065(3) 1.000 . Uani d ? C(23) 0.8674(3) 0.0298(7) 0.3144(4) 0.00082(4) 1.000 . Uani d ? C(24) 0.8677(3) 0.1338(7) 0.3139(3) 0.00082(4) 1.000 . Uani d ? C(25) 0.8523(2) 0.1848(5) 0.2517(3) 0.00054(3) 1.000 . Uani d ? C(26) 0.8893(3) 0.2750(5) 0.2448(3) 0.00065(3) 1.000 . Uani d ? C(27) 0.8948(2) 0.2748(4) 0.1711(3) 0.00053(3) 1.000 . Uani d ? C(28) 0.9496(3) 0.3056(5) 0.1572(4) 0.00077(3) 1.000 . Uani d ? C(29) 0.9745(3) 0.2542(5) 0.1098(3) 0.00070(3) 1.000 . Uani d ? C(30) 0.9444(3) 0.1699(5) 0.0747(3) 0.00057(3) 1.000 . Uani d ? C(31) 0.9823(3) 0.0817(7) 0.0661(3) 0.00081(3) 1.000 . Uani d ? C(32) 0.9452(3) -0.0105(6) 0.0748(3) 0.00071(3) 1.000 . Uani d ? C(33) 0.9736(3) -0.0931(7) 0.1093(4) 0.00094(4) 1.000 . Uani d ? C(34) 0.9494(4) -0.1459(5) 0.1567(5) 0.00098(4) 1.000 . Uani d ? C(35) 0.9392(4) -0.1458(7) 0.2996(6) 0.00125(4) 1.000 . Uani d ? C(36) 0.9543(4) -0.0910(8) 0.3638(5) 0.00111(4) 1.000 . Uani d ? C(37) 0.9216(3) -0.0058(9) 0.3741(4) 0.00094(4) 1.000 . Uani d ? C(38) 0.9229(3) 0.1676(7) 0.3742(3) 0.00076(3) 1.000 . Uani d ? C(39) 0.9400(3) 0.3084(5) 0.2987(4) 0.00082(3) 1.000 . Uani d ? C(40) 1.0040(3) 0.3414(4) 0.2171(4) 0.00072(3) 1.000 . Uani d ? C(41) 1.0452(3) 0.2536(6) 0.1371(4) 0.00080(3) 1.000 . Uani d ? C(42) 1.0462(3) 0.0810(8) 0.0915(3) 0.00100(4) 1.000 . Uani d ? C(43) 0.9951(4) -0.1807(5) 0.2834(4) 0.00114(4) 1.000 . Uani d ? C(44) 0.7916(3) 0.2637(6) 0.4171(4) 0.00086(3) 1.000 . Uani d ? H(1) 0.4266 0.1286 0.0219 0.000 1.000 . Uiso c ? H(2) 0.4748 0.2159 0.0261 0.000 1.000 . Uiso c ? H(3) 0.4897 0.1092 0.0021 0.000 1.000 . Uiso c ? H(4) 0.5862 0.1706 0.1002 0.000 1.000 . Uiso c ? H(5) 0.6817 0.2107 0.2042 0.000 1.000 . Uiso c ? H(6) 0.6930 0.1043 0.1769 0.000 1.000 . Uiso c ? H(7) 0.7001 0.1214 0.2569 0.000 1.000 . Uiso c ? H(8) 0.7015 -0.0126 0.2906 0.000 1.000 . Uiso c ? H(9) 0.7641 -0.1678 0.3674 0.001 1.000 . Uiso c ? H(10) 0.8030 -0.0703 0.3927 0.001 1.000 . Uiso c ? H(11) 0.7845 -0.1406 0.4473 0.001 1.000 . Uiso c ? H(12) 0.7475 -0.1342 0.5160 0.001 1.000 . Uiso c ? H(13) 0.7122 -0.0606 0.5539 0.001 1.000 . Uiso c ? H(14) 0.6794 -0.1595 0.5204 0.001 1.000 . Uiso c ? H(15) 0.6007 -0.0030 0.4710 0.000 1.000 . Uiso c ? 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 Ni(1) 0.0158(4) 0.0184(5) 0.0154(4) 0.0000 0.0046(3) 0.0000 S(1) 0.266(4) 0.076(2) 0.235(4) -0.039(2) 0.216(4) -0.041(2) S(2) 0.104(2) 0.099(2) 0.081(1) 0.066(1) 0.026(1) 0.010(1) N(1) 0.020(2) 0.018(2) 0.016(2) 0.002(2) 0.006(2) -0.001(2) N(2) 0.017(2) 0.018(2) 0.017(2) -0.001(2) 0.005(2) 0.000(2) C(1) 0.026(2) 0.014(2) 0.021(2) 0.001(2) 0.009(2) -0.001(2) C(2) 0.032(3) 0.036(3) 0.024(3) -0.002(2) 0.005(2) 0.010(2) C(3) 0.022(2) 0.022(3) 0.019(2) -0.001(2) 0.011(2) 0.003(2) C(4) 0.019(2) 0.014(2) 0.023(3) -0.001(2) 0.008(2) -0.002(2) C(5) 0.017(2) 0.028(3) 0.032(3) 0.000(2) 0.008(2) 0.009(2) C(6) 0.015(2) 0.017(2) 0.017(2) -0.004(2) -0.002(2) 0.003(2) C(7) 0.021(2) 0.022(3) 0.026(3) -0.002(2) 0.008(2) 0.005(2) C(8) 0.018(2) 0.017(3) 0.034(3) -0.002(2) 0.003(2) 0.003(2) C(9) 0.028(3) 0.039(3) 0.042(3) 0.006(2) 0.014(3) 0.014(3) C(10) 0.021(2) 0.026(3) 0.022(3) -0.005(2) -0.001(2) 0.001(2) C(11) 0.034(3) 0.044(4) 0.027(3) 0.007(2) 0.004(2) 0.006(2) C(12) 0.023(2) 0.021(3) 0.017(2) -0.001(2) 0.003(2) -0.001(2) C(13) 0.015(2) 0.015(2) 0.018(2) -0.002(2) 0.002(2) -0.002(2) C(14) 0.013(2) 0.051(4) 0.034(3) -0.014(2) -0.002(2) 0.004(3) C(15) 0.013(2) 0.042(4) 0.031(3) 0.001(2) 0.003(2) -0.003(3) C(16) 0.016(2) 0.031(3) 0.032(3) 0.008(2) -0.007(2) 0.004(2) C(17) 0.023(3) 0.049(4) 0.016(3) 0.000(2) -0.008(2) 0.008(2) C(18) 0.027(3) 0.051(4) 0.021(3) -0.002(3) -0.006(2) -0.015(3) C(19) 0.023(3) 0.036(4) 0.046(4) -0.009(2) -0.013(3) -0.008(3) C(20) 0.045(4) 0.026(4) 0.096(6) -0.017(3) -0.012(4) -0.020(4) C(21) 0.052(4) 0.047(5) 0.098(6) -0.039(4) -0.021(4) 0.038(4) C(22) 0.030(3) 0.067(5) 0.054(4) -0.030(3) 0.009(3) 0.014(4) C(23) 0.037(4) 0.112(7) 0.054(5) -0.028(4) 0.025(4) 0.009(5) C(24) 0.031(4) 0.122(7) 0.054(5) 0.006(4) 0.034(4) -0.003(5) C(25) 0.018(3) 0.072(5) 0.041(4) 0.017(3) 0.010(3) -0.004(3) C(26) 0.028(3) 0.047(4) 0.064(4) 0.029(3) -0.013(3) -0.026(3) C(27) 0.030(3) 0.019(3) 0.068(4) 0.011(2) -0.002(3) 0.011(3) C(28) 0.053(4) 0.044(4) 0.075(5) 0.007(3) 0.000(4) 0.040(4) C(29) 0.049(4) 0.065(5) 0.047(4) -0.004(4) 0.006(3) 0.040(4) C(30) 0.034(3) 0.081(5) 0.017(3) -0.003(3) 0.004(3) 0.017(3) C(31) 0.042(3) 0.142(7) 0.009(3) -0.004(4) 0.009(3) -0.010(4) C(32) 0.045(4) 0.092(6) 0.023(3) 0.014(4) -0.002(3) -0.031(3) C(33) 0.061(5) 0.078(6) 0.067(5) 0.017(5) -0.010(4) -0.061(5) C(34) 0.075(6) 0.030(4) 0.100(7) -0.001(4) -0.019(5) -0.032(4) C(35) 0.073(6) 0.058(6) 0.141(9) -0.038(5) -0.013(6) 0.070(6) C(36) 0.082(6) 0.102(8) 0.064(6) -0.055(6) -0.006(5) 0.059(6) C(37) 0.051(5) 0.136(8) 0.039(4) -0.035(5) 0.020(4) 0.034(5) C(38) 0.030(3) 0.129(7) 0.024(3) 0.012(4) 0.012(3) -0.024(4) C(39) 0.061(5) 0.045(4) 0.083(6) 0.025(4) 0.010(4) -0.032(4) C(40) 0.052(4) 0.016(3) 0.092(6) -0.011(3) 0.002(5) 0.014(3) C(41) 0.053(4) 0.082(6) 0.055(5) -0.025(4) 0.017(4) 0.036(4) C(42) 0.049(4) 0.165(9) 0.033(4) 0.011(6) 0.027(3) -0.011(5) C(43) 0.071(5) 0.019(4) 0.15(1) -0.009(4) -0.025(8) 0.032(4) C(44) 0.082(5) 0.061(5) 0.076(5) 0.014(4) 0.047(4) -0.019(4) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5070 _refine_ls_number_parameters 438 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_gt 0.0882 _refine_ls_wR_factor_all 0.0893 _refine_ls_wR_factor_ref 0.0893 _refine_ls_goodness_of_fit_all 8.748 _refine_ls_goodness_of_fit_ref 8.748 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.95 _refine_diff_density_max 2.21 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni(1) N(1) 1.862(3) . . yes Ni(1) N(1) 1.862(3) . 2_655 yes Ni(1) N(2) 1.856(3) . . yes Ni(1) N(2) 1.856(3) . 2_655 yes S(1) C(44) 1.522(8) . . yes S(2) C(44) 1.540(8) . . yes N(1) C(1) 1.328(5) . . yes N(1) C(13) 1.423(5) . 2_655 yes N(2) C(4) 1.340(5) . . yes N(2) C(6) 1.424(5) . . yes C(1) C(2) 1.513(6) . . yes C(1) C(3) 1.394(6) . . yes C(2) H(1) 0.95 . . no C(2) H(2) 0.95 . . no C(2) H(3) 0.95 . . no C(3) C(4) 1.396(6) . . yes C(3) H(4) 0.95 . . no C(4) C(5) 1.493(6) . . yes C(5) H(5) 0.95 . . no C(5) H(6) 0.95 . . no C(5) H(7) 0.95 . . no C(6) C(7) 1.397(6) . . yes C(6) C(13) 1.405(5) . . yes C(7) C(8) 1.386(6) . . yes C(7) H(8) 0.95 . . no C(8) C(9) 1.506(6) . . yes C(8) C(10) 1.408(6) . . yes C(9) H(9) 0.95 . . no C(9) H(10) 0.95 . . no C(9) H(11) 0.95 . . no C(10) C(11) 1.513(7) . . yes C(10) C(12) 1.382(6) . . yes C(11) H(12) 0.95 . . no C(11) H(13) 0.95 . . no C(11) H(14) 0.95 . . no C(12) C(13) 1.383(6) . . yes C(12) H(15) 0.95 . . no C(14) C(15) 1.388(7) . . yes C(14) C(19) 1.443(7) . . yes C(14) C(22) 1.463(8) . . yes C(15) C(16) 1.429(6) . . yes C(15) C(25) 1.442(7) . . yes C(16) C(17) 1.374(7) . . yes C(16) C(27) 1.461(7) . . yes C(17) C(18) 1.431(7) . . yes C(17) C(30) 1.438(7) . . yes C(18) C(19) 1.403(7) . . yes C(18) C(32) 1.444(7) . . yes C(19) C(20) 1.461(8) . . yes C(20) C(21) 1.50(1) . . yes C(20) C(34) 1.35(1) . . yes C(21) C(22) 1.47(1) . . yes C(21) C(35) 1.37(1) . . yes C(22) C(23) 1.365(9) . . yes C(23) C(24) 1.378(9) . . yes C(23) C(37) 1.50(1) . . yes C(24) C(25) 1.355(9) . . yes C(24) C(38) 1.511(9) . . yes C(25) C(26) 1.469(8) . . yes C(26) C(27) 1.484(8) . . yes C(26) C(39) 1.381(9) . . yes C(27) C(28) 1.359(8) . . yes C(28) C(29) 1.377(9) . . yes C(28) C(40) 1.504(9) . . yes C(29) C(30) 1.382(9) . . yes C(29) C(41) 1.492(9) . . yes C(30) C(31) 1.467(9) . . yes C(31) C(32) 1.50(1) . . yes C(31) C(42) 1.349(9) . . yes C(32) C(33) 1.35(1) . . yes C(33) C(34) 1.38(1) . . yes C(33) C(36) 1.52(1) . 2_755 yes C(34) C(43) 1.51(1) . 2_755 yes C(35) C(36) 1.41(1) . . yes C(35) C(43) 1.42(1) . . yes C(36) C(37) 1.38(1) . . yes C(37) C(42) 1.42(1) . 2_755 yes C(38) C(41) 1.38(1) . 2_755 yes C(38) C(42) 1.41(1) . 2_755 yes C(39) C(40) 1.411(9) . 2_755 yes C(39) C(41) 1.413(9) . 2_755 yes C(40) C(40) 1.35(1) . 2_755 yes C(43) C(43) 1.38(2) . 2_755 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Ni(1) N(1) 178.7(2) . . 2_655 yes N(1) Ni(1) N(2) 94.4(1) . . . yes N(1) Ni(1) N(2) 85.6(1) . . 2_655 yes N(1) Ni(1) N(2) 85.6(1) 2_655 . . yes N(1) Ni(1) N(2) 94.4(1) 2_655 . 2_655 yes N(2) Ni(1) N(2) 179.6(2) . . 2_655 yes Ni(1) N(1) C(1) 124.3(3) . . . yes Ni(1) N(1) C(13) 110.7(2) . . 2_655 yes C(1) N(1) C(13) 124.9(4) . . 2_655 yes Ni(1) N(2) C(4) 125.2(3) . . . yes Ni(1) N(2) C(6) 110.5(2) . . . yes C(4) N(2) C(6) 124.2(3) . . . yes N(1) C(1) C(2) 121.9(4) . . . yes N(1) C(1) C(3) 121.6(4) . . . yes C(2) C(1) C(3) 116.5(4) . . . yes C(1) C(2) H(1) 109.5 . . . no C(1) C(2) H(2) 109.5 . . . no C(1) C(2) H(3) 109.5 . . . no H(1) C(2) H(2) 109.5 . . . no H(1) C(2) H(3) 109.5 . . . no H(2) C(2) H(3) 109.5 . . . no C(1) C(3) C(4) 127.5(4) . . . yes C(1) C(3) H(4) 116.2 . . . no C(4) C(3) H(4) 116.2 . . . no N(2) C(4) C(3) 120.3(4) . . . yes N(2) C(4) C(5) 122.6(4) . . . yes C(3) C(4) C(5) 116.9(3) . . . yes C(4) C(5) H(5) 109.5 . . . no C(4) C(5) H(6) 109.5 . . . no C(4) C(5) H(7) 109.5 . . . no H(5) C(5) H(6) 109.5 . . . no H(5) C(5) H(7) 109.5 . . . no H(6) C(5) H(7) 109.5 . . . no N(2) C(6) C(7) 126.9(4) . . . yes N(2) C(6) C(13) 113.4(3) . . . yes C(7) C(6) C(13) 118.9(4) . . . yes C(6) C(7) C(8) 121.9(4) . . . yes C(6) C(7) H(8) 119.1 . . . no C(8) C(7) H(8) 119.0 . . . no C(7) C(8) C(9) 120.1(4) . . . yes C(7) C(8) C(10) 118.7(4) . . . yes C(9) C(8) C(10) 121.1(4) . . . yes C(8) C(9) H(9) 109.5 . . . no C(8) C(9) H(10) 109.5 . . . no C(8) C(9) H(11) 109.5 . . . no H(9) C(9) H(10) 109.5 . . . no H(9) C(9) H(11) 109.5 . . . no H(10) C(9) H(11) 109.5 . . . no C(8) C(10) C(11) 120.6(4) . . . yes C(8) C(10) C(12) 119.3(4) . . . yes C(11) C(10) C(12) 119.9(4) . . . yes C(10) C(11) H(12) 109.5 . . . no C(10) C(11) H(13) 109.5 . . . no C(10) C(11) H(14) 109.5 . . . no H(12) C(11) H(13) 109.5 . . . no H(12) C(11) H(14) 109.5 . . . no H(13) C(11) H(14) 109.5 . . . no C(10) C(12) C(13) 122.2(4) . . . yes C(10) C(12) H(15) 118.9 . . . no C(13) C(12) H(15) 118.9 . . . no N(1) C(13) C(6) 113.0(4) 2_655 . . yes N(1) C(13) C(12) 127.3(3) 2_655 . . yes C(6) C(13) C(12) 119.0(4) . . . yes C(15) C(14) C(19) 120.0(5) . . . yes C(15) C(14) C(22) 118.8(5) . . . yes C(19) C(14) C(22) 109.5(5) . . . yes C(14) C(15) C(16) 119.6(4) . . . yes C(14) C(15) C(25) 118.6(5) . . . yes C(16) C(15) C(25) 109.4(5) . . . yes C(15) C(16) C(17) 121.0(5) . . . yes C(15) C(16) C(27) 108.1(4) . . . yes C(17) C(16) C(27) 119.4(4) . . . yes C(16) C(17) C(18) 120.3(4) . . . yes C(16) C(17) C(30) 119.2(5) . . . yes C(18) C(17) C(30) 108.8(5) . . . yes C(17) C(18) C(19) 119.5(5) . . . yes C(17) C(18) C(32) 110.1(5) . . . yes C(19) C(18) C(32) 118.0(6) . . . yes C(14) C(19) C(18) 119.6(5) . . . yes C(14) C(19) C(20) 108.7(5) . . . yes C(18) C(19) C(20) 120.0(5) . . . yes C(19) C(20) C(21) 107.0(6) . . . yes C(19) C(20) C(34) 118.4(7) . . . yes C(21) C(20) C(34) 121.1(7) . . . yes C(20) C(21) C(22) 107.5(6) . . . yes C(20) C(21) C(35) 119.5(8) . . . yes C(22) C(21) C(35) 120.3(9) . . . yes C(14) C(22) C(21) 107.3(6) . . . yes C(14) C(22) C(23) 119.4(7) . . . yes C(21) C(22) C(23) 121.0(7) . . . yes C(22) C(23) C(24) 121.7(7) . . . yes C(22) C(23) C(37) 118.2(8) . . . yes C(24) C(23) C(37) 108.5(7) . . . yes C(23) C(24) C(25) 120.4(7) . . . yes C(23) C(24) C(38) 107.1(7) . . . yes C(25) C(24) C(38) 120.6(7) . . . yes C(15) C(25) C(24) 121.2(6) . . . yes C(15) C(25) C(26) 108.3(5) . . . yes C(24) C(25) C(26) 118.6(6) . . . yes C(25) C(26) C(27) 106.3(5) . . . yes C(25) C(26) C(39) 122.6(6) . . . yes C(27) C(26) C(39) 119.1(6) . . . yes C(16) C(27) C(26) 107.9(5) . . . yes C(16) C(27) C(28) 119.6(6) . . . yes C(26) C(27) C(28) 120.2(6) . . . yes C(27) C(28) C(29) 121.1(7) . . . yes C(27) C(28) C(40) 119.3(6) . . . yes C(29) C(28) C(40) 108.1(6) . . . yes C(28) C(29) C(30) 121.0(5) . . . yes C(28) C(29) C(41) 108.7(6) . . . yes C(30) C(29) C(41) 118.7(7) . . . yes C(17) C(30) C(29) 119.7(5) . . . yes C(17) C(30) C(31) 108.0(6) . . . yes C(29) C(30) C(31) 119.6(5) . . . yes C(30) C(31) C(32) 107.2(5) . . . yes C(30) C(31) C(42) 121.5(7) . . . yes C(32) C(31) C(42) 119.2(8) . . . yes C(18) C(32) C(31) 105.9(6) . . . yes C(18) C(32) C(33) 119.6(7) . . . yes C(31) C(32) C(33) 121.9(6) . . . yes C(32) C(33) C(34) 122.8(7) . . . yes C(32) C(33) C(36) 117.0(9) . . 2_755 yes C(34) C(33) C(36) 109.0(9) . . 2_755 yes C(20) C(34) C(33) 121.2(7) . . . yes C(20) C(34) C(43) 119.5(9) . . 2_755 yes C(33) C(34) C(43) 107.7(7) . . 2_755 yes C(21) C(35) C(36) 119(1) . . . yes C(21) C(35) C(43) 119(1) . . . yes C(36) C(35) C(43) 111.0(9) . . . yes C(33) C(36) C(35) 106(1) 2_755 . . yes C(33) C(36) C(37) 119.5(9) 2_755 . . yes C(35) C(36) C(37) 123.1(8) . . . yes C(23) C(37) C(36) 118.4(8) . . . yes C(23) C(37) C(42) 107.6(8) . . 2_755 yes C(36) C(37) C(42) 121.5(8) . . 2_755 yes C(24) C(38) C(41) 116.6(7) . . 2_755 yes C(24) C(38) C(42) 108.1(7) . . 2_755 yes C(41) C(38) C(42) 123.4(6) 2_755 . 2_755 yes C(26) C(39) C(40) 119.7(7) . . 2_755 yes C(26) C(39) C(41) 117.4(7) . . 2_755 yes C(40) C(39) C(41) 110.7(6) 2_755 . 2_755 yes C(28) C(40) C(39) 106.2(6) . . 2_755 yes C(28) C(40) C(40) 118.0(7) . . 2_755 yes C(39) C(40) C(40) 123.7(8) 2_755 . 2_755 yes C(29) C(41) C(38) 117.6(7) . . 2_755 yes C(29) C(41) C(39) 106.3(7) . . 2_755 yes C(38) C(41) C(39) 124.2(7) 2_755 . 2_755 yes C(31) C(42) C(37) 120.8(9) . . 2_755 yes C(31) C(42) C(38) 119.1(8) . . 2_755 yes C(37) C(42) C(38) 108.7(7) 2_755 . 2_755 yes C(34) C(43) C(35) 106.6(8) 2_755 . . yes C(34) C(43) C(43) 116(1) 2_755 . 2_755 yes C(35) C(43) C(43) 125(1) . . 2_755 yes S(1) C(44) S(2) 175.4(6) . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ni(1) C(40) 3.230(6) . 5_445 no Ni(1) C(40) 3.230(6) . 6_645 no Ni(1) C(43) 3.249(7) . 5_455 no Ni(1) C(43) 3.249(7) . 6_655 no S(1) C(8) 3.475(5) . . no S(1) C(44) 3.595(5) . 7_656 no S(2) C(14) 3.568(5) . 6_655 no N(1) C(43) 3.408(7) . 6_655 no N(1) C(40) 3.434(6) . 5_445 no N(2) C(40) 3.589(7) . 5_445 no C(1) C(43) 3.397(8) . 6_655 no C(1) C(34) 3.553(8) . 5_455 no C(2) C(41) 3.518(7) . 7_655 no C(2) C(29) 3.585(7) . 7_655 no C(3) C(35) 3.176(8) . 6_655 no C(3) C(43) 3.402(8) . 6_655 no C(4) C(35) 3.327(8) . 6_655 no C(4) C(43) 3.594(8) . 6_655 no C(6) C(27) 3.567(7) . 6_645 no C(7) C(27) 3.309(7) . 6_645 no C(7) C(26) 3.371(7) . 6_645 no C(8) C(27) 3.209(7) . 6_645 no C(9) C(23) 3.585(7) . . no C(10) C(27) 3.349(7) . 6_645 no C(10) C(28) 3.547(7) . 6_645 no C(12) C(28) 3.242(7) . 6_645 no C(12) C(27) 3.551(7) . 6_645 no C(13) C(28) 3.282(7) . 6_645 no C(13) C(40) 3.550(7) . 6_645 no C(24) C(44) 3.414(8) . . no C(32) C(42) 3.448(7) . 3_755 no C(38) C(44) 3.445(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ni(1) N(1) C(1) C(2) . . . . -161.9(3) no Ni(1) N(1) C(1) C(3) . . . . 14.7(6) no Ni(1) N(1) C(13) C(6) . . 2_655 2_655 17.3(4) no Ni(1) N(1) C(13) C(12) . . 2_655 2_655 -152.8(4) no Ni(1) N(1) C(1) C(2) . 2_655 2_655 2_655 -161.9(3) no Ni(1) N(1) C(1) C(3) . 2_655 2_655 2_655 14.7(6) no Ni(1) N(1) C(13) C(6) . 2_655 . . 17.3(4) no Ni(1) N(1) C(13) C(12) . 2_655 . . -152.8(4) no Ni(1) N(2) C(4) C(3) . . . . -14.1(6) no Ni(1) N(2) C(4) C(5) . . . . 162.2(3) no Ni(1) N(2) C(6) C(7) . . . . 151.1(4) no Ni(1) N(2) C(6) C(13) . . . . -18.6(4) no Ni(1) N(2) C(4) C(3) . 2_655 2_655 2_655 -14.1(6) no Ni(1) N(2) C(4) C(5) . 2_655 2_655 2_655 162.2(3) no Ni(1) N(2) C(6) C(7) . 2_655 2_655 2_655 151.1(4) no Ni(1) N(2) C(6) C(13) . 2_655 2_655 2_655 -18.6(4) no N(1) Ni(1) N(1) C(1) . . 2_655 2_655 64.3(3) no N(1) Ni(1) N(1) C(13) . . 2_655 . -112.8(3) no N(1) Ni(1) N(2) C(4) . . . . 25.7(4) no N(1) Ni(1) N(2) C(6) . . . . -158.4(3) no N(1) Ni(1) N(2) C(4) . . 2_655 2_655 -153.0(4) no N(1) Ni(1) N(2) C(6) . . 2_655 2_655 22.9(3) no N(1) C(1) C(3) C(4) . . . . 6.3(7) no N(1) C(13) C(6) N(2) . 2_655 2_655 2_655 0.8(5) no N(1) C(13) C(6) C(7) . 2_655 2_655 2_655 -169.8(4) no N(1) C(13) C(12) C(10) . 2_655 2_655 2_655 170.1(4) no N(2) Ni(1) N(1) C(1) . . . . -25.9(4) no N(2) Ni(1) N(1) C(13) . . . 2_655 157.1(3) no N(2) Ni(1) N(1) C(1) . . 2_655 2_655 154.5(4) no N(2) Ni(1) N(1) C(13) . . 2_655 . -22.5(3) no N(2) Ni(1) N(2) C(4) . . 2_655 2_655 116.4(3) no N(2) Ni(1) N(2) C(6) . . 2_655 2_655 -67.8(3) no N(2) C(4) C(3) C(1) . . . . -6.7(7) no N(2) C(6) C(7) C(8) . . . . -170.9(4) no N(2) C(6) C(13) C(12) . . . . 171.8(4) no C(1) N(1) C(13) C(6) . . 2_655 2_655 -159.7(4) no C(1) N(1) C(13) C(12) . . 2_655 2_655 30.2(7) no C(1) C(3) C(4) C(5) . . . . 176.8(4) no C(2) C(1) N(1) C(13) . . . 2_655 14.7(6) no C(2) C(1) C(3) C(4) . . . . -176.9(4) no C(3) C(1) N(1) C(13) . . . 2_655 -168.7(4) no C(3) C(4) N(2) C(6) . . . . 170.6(4) no C(4) N(2) C(6) C(7) . . . . -33.0(7) no C(4) N(2) C(6) C(13) . . . . 157.3(4) no C(5) C(4) N(2) C(6) . . . . -13.1(6) no C(6) C(7) C(8) C(9) . . . . 177.0(4) no C(6) C(7) C(8) C(10) . . . . 0.5(7) no C(6) C(13) C(12) C(10) . . . . 0.5(7) no C(7) C(6) C(13) C(12) . . . . 1.2(6) no C(7) C(8) C(10) C(11) . . . . 176.1(4) no C(7) C(8) C(10) C(12) . . . . 1.2(6) no C(8) C(7) C(6) C(13) . . . . -1.7(7) no C(8) C(10) C(12) C(13) . . . . -1.7(7) no C(9) C(8) C(10) C(11) . . . . -0.3(7) no C(9) C(8) C(10) C(12) . . . . -175.3(4) no C(11) C(10) C(12) C(13) . . . . -176.6(4) no C(14) C(15) C(16) C(17) . . . . 0.5(7) no C(14) C(15) C(16) C(27) . . . . -142.4(5) no C(14) C(15) C(25) C(24) . . . . 0.4(7) no C(14) C(15) C(25) C(26) . . . . 142.6(5) no C(14) C(19) C(18) C(17) . . . . 0.3(7) no C(14) C(19) C(18) C(32) . . . . 138.7(5) no C(14) C(19) C(20) C(21) . . . . -0.7(6) no C(14) C(19) C(20) C(34) . . . . -142.0(6) no C(14) C(22) C(21) C(20) . . . . -0.1(6) no C(14) C(22) C(21) C(35) . . . . 141.3(6) no C(14) C(22) C(23) C(24) . . . . 0.4(9) no C(14) C(22) C(23) C(37) . . . . -138.4(6) no C(15) C(14) C(19) C(18) . . . . 0.1(7) no C(15) C(14) C(19) C(20) . . . . 143.2(5) no C(15) C(14) C(22) C(21) . . . . -143.4(5) no C(15) C(14) C(22) C(23) . . . . -1.0(7) no C(15) C(16) C(17) C(18) . . . . -0.1(7) no C(15) C(16) C(17) C(30) . . . . -139.0(5) no C(15) C(16) C(27) C(26) . . . . 0.8(5) no C(15) C(16) C(27) C(28) . . . . 143.1(5) no C(15) C(25) C(24) C(23) . . . . -0.9(8) no C(15) C(25) C(24) C(38) . . . . 137.1(6) no C(15) C(25) C(26) C(27) . . . . 0.0(5) no C(15) C(25) C(26) C(39) . . . . -142.0(5) no C(16) C(15) C(14) C(19) . . . . -0.4(7) no C(16) C(15) C(14) C(22) . . . . 138.7(5) no C(16) C(15) C(25) C(24) . . . . -141.7(5) no C(16) C(15) C(25) C(26) . . . . 0.5(5) no C(16) C(17) C(18) C(19) . . . . -0.3(7) no C(16) C(17) C(18) C(32) . . . . -141.6(5) no C(16) C(17) C(30) C(29) . . . . 0.8(8) no C(16) C(17) C(30) C(31) . . . . 142.4(5) no C(16) C(27) C(26) C(25) . . . . -0.5(5) no C(16) C(27) C(26) C(39) . . . . 143.0(5) no C(16) C(27) C(28) C(29) . . . . 0.4(8) no C(16) C(27) C(28) C(40) . . . . -138.6(6) no C(17) C(16) C(15) C(25) . . . . 142.1(5) no C(17) C(16) C(27) C(26) . . . . -142.8(5) no C(17) C(16) C(27) C(28) . . . . -0.5(7) no C(17) C(18) C(19) C(20) . . . . -138.7(5) no C(17) C(18) C(32) C(31) . . . . -0.9(6) no C(17) C(18) C(32) C(33) . . . . 141.6(6) no C(17) C(30) C(29) C(28) . . . . -0.9(9) no C(17) C(30) C(29) C(41) . . . . 138.3(5) no C(17) C(30) C(31) C(32) . . . . 0.2(6) no C(17) C(30) C(31) C(42) . . . . -141.9(6) no C(18) C(17) C(16) C(27) . . . . 138.8(5) no C(18) C(17) C(30) C(29) . . . . -142.3(5) no C(18) C(17) C(30) C(31) . . . . -0.8(6) no C(18) C(19) C(14) C(22) . . . . -142.5(5) no C(18) C(19) C(20) C(21) . . . . 142.2(5) no C(18) C(19) C(20) C(34) . . . . 1.0(8) no C(18) C(32) C(31) C(30) . . . . 0.4(6) no C(18) C(32) C(31) C(42) . . . . 143.6(5) no C(18) C(32) C(33) C(34) . . . . 0(1) no C(18) C(32) C(33) C(36) . . . 2_755 -139.3(6) no C(19) C(14) C(15) C(25) . . . . -138.6(5) no C(19) C(14) C(22) C(21) . . . . -0.3(6) no C(19) C(14) C(22) C(23) . . . . 142.1(5) no C(19) C(18) C(17) C(30) . . . . 142.4(5) no C(19) C(18) C(32) C(31) . . . . -142.9(5) no C(19) C(18) C(32) C(33) . . . . -0.4(8) no C(19) C(20) C(21) C(22) . . . . 0.5(6) no C(19) C(20) C(21) C(35) . . . . -141.2(6) no C(19) C(20) C(34) C(33) . . . . -1(1) no C(19) C(20) C(34) C(43) . . . 2_755 137.7(7) no C(20) C(19) C(14) C(22) . . . . 0.7(6) no C(20) C(19) C(18) C(32) . . . . -0.3(8) no C(20) C(21) C(22) C(23) . . . . -141.9(5) no C(20) C(21) C(35) C(36) . . . . 139.0(8) no C(20) C(21) C(35) C(43) . . . . -2(1) no C(20) C(34) C(33) C(32) . . . . 0(1) no C(20) C(34) C(33) C(36) . . . 2_755 142.8(6) no C(20) C(34) C(43) C(35) . . 2_755 2_755 -144.0(6) no C(20) C(34) C(43) C(43) . . 2_755 . 0.2(8) no C(21) C(20) C(34) C(33) . . . . -136.6(7) no C(21) C(20) C(34) C(43) . . . 2_755 2.0(9) no C(21) C(22) C(23) C(24) . . . . 137.7(7) no C(21) C(22) C(23) C(37) . . . . -1.2(8) no C(21) C(35) C(36) C(33) . . . 2_755 -144.5(6) no C(21) C(35) C(36) C(37) . . . . -2(1) no C(21) C(35) C(43) C(34) . . . 2_755 144.6(7) no C(21) C(35) C(43) C(43) . . . 2_755 4(1) no C(22) C(14) C(15) C(25) . . . . 0.6(6) no C(22) C(21) C(20) C(34) . . . . 140.5(6) no C(22) C(21) C(35) C(36) . . . . 2.1(9) no C(22) C(21) C(35) C(43) . . . . -138.8(8) no C(22) C(23) C(24) C(25) . . . . 0.5(9) no C(22) C(23) C(24) C(38) . . . . -142.4(5) no C(22) C(23) C(37) C(36) . . . . 1.3(9) no C(22) C(23) C(37) C(42) . . . 2_755 143.8(6) no C(23) C(22) C(21) C(35) . . . . -0.5(9) no C(23) C(24) C(25) C(26) . . . . -139.4(6) no C(23) C(24) C(38) C(41) . . . 2_755 144.6(6) no C(23) C(24) C(38) C(42) . . . 2_755 0.3(6) no C(23) C(37) C(36) C(33) . . . 2_755 138.0(6) no C(23) C(37) C(36) C(35) . . . . 0(1) no C(23) C(37) C(42) C(31) . . 2_755 2_755 -142.8(6) no C(23) C(37) C(42) C(38) . . 2_755 . 0.2(6) no C(24) C(23) C(37) C(36) . . . . -142.6(7) no C(24) C(23) C(37) C(42) . . . 2_755 -0.1(7) no C(24) C(25) C(26) C(27) . . . . 143.3(5) no C(24) C(25) C(26) C(39) . . . . 1.4(8) no C(24) C(38) C(41) C(29) . . 2_755 2_755 -139.7(5) no C(24) C(38) C(41) C(39) . . 2_755 . -2.1(8) no C(24) C(38) C(42) C(31) . . 2_755 2_755 143.5(6) no C(24) C(38) C(42) C(37) . . 2_755 . -0.3(6) no C(25) C(15) C(16) C(27) . . . . -0.9(5) no C(25) C(24) C(23) C(37) . . . . 142.8(5) no C(25) C(24) C(38) C(41) . . . 2_755 1.8(8) no C(25) C(24) C(38) C(42) . . . 2_755 -142.6(6) no C(25) C(26) C(27) C(28) . . . . -142.5(5) no C(25) C(26) C(39) C(40) . . . 2_755 137.3(6) no C(25) C(26) C(39) C(41) . . . 2_755 -1.6(8) no C(26) C(25) C(24) C(38) . . . . -1.4(8) no C(26) C(27) C(28) C(29) . . . . 138.0(6) no C(26) C(27) C(28) C(40) . . . . -1.0(8) no C(26) C(39) C(40) C(28) . . 2_755 2_755 -142.2(6) no C(26) C(39) C(40) C(40) . . 2_755 . -0.9(8) no C(26) C(39) C(41) C(29) . . 2_755 2_755 143.6(5) no C(26) C(39) C(41) C(38) . . 2_755 . 2.0(8) no C(27) C(16) C(17) C(30) . . . . -0.1(7) no C(27) C(26) C(39) C(40) . . . 2_755 -0.2(9) no C(27) C(26) C(39) C(41) . . . 2_755 -139.0(6) no C(27) C(28) C(29) C(30) . . . . 0.3(9) no C(27) C(28) C(29) C(41) . . . . -142.4(6) no C(27) C(28) C(40) C(39) . . . 2_755 144.0(6) no C(27) C(28) C(40) C(40) . . . 2_755 0.0(7) no C(28) C(27) C(26) C(39) . . . . 1.1(8) no C(28) C(29) C(30) C(31) . . . . -138.1(6) no C(28) C(29) C(41) C(38) . . . 2_755 143.4(6) no C(28) C(29) C(41) C(39) . . . 2_755 -1.1(7) no C(28) C(40) C(39) C(41) . . 2_755 . -0.9(7) no C(28) C(40) C(40) C(28) . . 2_755 2_755 138.2(8) no C(28) C(40) C(40) C(39) . . 2_755 . 0.9(6) no C(29) C(28) C(40) C(39) . . . 2_755 0.1(6) no C(29) C(28) C(40) C(40) . . . 2_755 -143.8(5) no C(29) C(30) C(31) C(32) . . . . 141.8(5) no C(29) C(30) C(31) C(42) . . . . -0.3(8) no C(29) C(41) C(38) C(42) . . 2_755 . -1.3(9) no C(29) C(41) C(39) C(40) . . 2_755 . 1.3(7) no C(30) C(17) C(18) C(32) . . . . 1.0(6) no C(30) C(29) C(28) C(40) . . . . 143.3(5) no C(30) C(29) C(41) C(38) . . . 2_755 -0.3(8) no C(30) C(29) C(41) C(39) . . . 2_755 -144.8(6) no C(30) C(31) C(32) C(33) . . . . -141.0(6) no C(30) C(31) C(42) C(37) . . . 2_755 138.1(7) no C(30) C(31) C(42) C(38) . . . 2_755 -1.3(9) no C(31) C(30) C(29) C(41) . . . . 1.1(7) no C(31) C(32) C(33) C(34) . . . . 136.9(7) no C(31) C(32) C(33) C(36) . . . 2_755 -2.9(9) no C(31) C(42) C(37) C(36) . . 2_755 2_755 -2(1) no C(31) C(42) C(38) C(41) . . 2_755 . 2(1) no C(32) C(31) C(42) C(37) . . . 2_755 0.3(9) no C(32) C(31) C(42) C(38) . . . 2_755 -139.1(7) no C(32) C(33) C(34) C(43) . . . 2_755 -142.7(6) no C(32) C(33) C(36) C(35) . . 2_755 2_755 145.5(7) no C(32) C(33) C(36) C(37) . . 2_755 2_755 1(1) no C(33) C(32) C(31) C(42) . . . . 2.1(8) no C(33) C(34) C(43) C(35) . . 2_755 2_755 -0.4(8) no C(33) C(34) C(43) C(43) . . 2_755 . 143.9(6) no C(33) C(36) C(35) C(43) . 2_755 2_755 2_755 -0.9(8) no C(33) C(36) C(37) C(42) . 2_755 2_755 . 1(1) no C(34) C(20) C(21) C(35) . . . . -1(1) no C(34) C(33) C(36) C(35) . . 2_755 2_755 0.6(8) no C(34) C(33) C(36) C(37) . . 2_755 2_755 -143.5(8) no C(34) C(43) C(35) C(36) . 2_755 2_755 2_755 0.8(8) no C(34) C(43) C(43) C(34) . 2_755 . 2_755 -140.4(9) no C(34) C(43) C(43) C(35) . 2_755 . . -3.6(8) no C(35) C(36) C(37) C(42) . . . 2_755 -136.8(8) no C(35) C(43) C(43) C(35) . . 2_755 2_755 133(1) no C(36) C(33) C(34) C(43) . 2_755 2_755 . -0.1(8) no C(36) C(35) C(43) C(43) . . . 2_755 -139.3(8) no C(36) C(37) C(42) C(38) . . 2_755 . 141.3(7) no C(37) C(23) C(24) C(38) . . . . -0.1(6) no C(37) C(36) C(35) C(43) . . . . 141.6(7) no C(37) C(42) C(38) C(41) . 2_755 . 2_755 -141.7(6) no C(38) C(41) C(39) C(40) . 2_755 . 2_755 -140.3(6) no C(39) C(40) C(40) C(39) . 2_755 . 2_755 -136.3(9) no C(39) C(41) C(38) C(42) . 2_755 . 2_755 136.3(7) no C(40) C(28) C(29) C(41) . . . . 0.6(6) no C(40) C(40) C(39) C(41) . 2_755 . 2_755 140.5(5) no # END 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