Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 1145 _publ_requested_journal ' J. Materials Chemistry ' _publ_contact_author 'Mohamedally Kurmoo' _publ_contact_author_address ; Mohamedally Kurmoo IPCMS 23 rue du Loess 67037 Strasbourg France ; _publ_contact_author_email ' kurmoo@ipcms.u-strasbg.fr ' _publ_contact_letter ; ENTER TEXT OF LETTER ; loop_ _publ_author_name _publ_author_address ' Hitoshi Kumagai ' ; IPCMS 23 rue du Loess 67037 Strasbourg France ; 'Mohamedally Kurmoo' ; IPCMS 23 rue du Loess 67037 Strasbourg France ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). 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 ; data_Ni(1_3_5-cyclo) _database_code_CSD 159142 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 28 14:46:55 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 766.59 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H38 O21 Ni3 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 7.694(1) _cell_length_b 9.210(1) _cell_length_c 10.764(2) _cell_angle_alpha 108.598(3) _cell_angle_beta 92.300(3) _cell_angle_gamma 109.814(3) _cell_volume 670.6(2) _cell_formula_units_Z 1 _cell_measurement_temperature 288.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.898 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 398.00 _exptl_absorpt_coefficient_mu 2.181 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 288.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device 'Bruker Smart Apex' _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 3986 _reflns_number_total 2866 _reflns_number_observed 2503 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 1.90 _diffrn_reflns_av_sigmaI/netI 0.029 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _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 O 0 21 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 18 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 38 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Ni 0 3 0.339 1.112 ;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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Ni1 0.5000 0.0000 0.0000 0.0149(2) Uani d . 0.50 S Ni2 0.14973(9) 0.13415(7) 0.12783(6) 0.0154(2) Uani d . 1.00 . O1 0.3949(5) 0.0900(4) -0.1272(3) 0.024(1) Uani d . 1.00 . O2 0.1092(5) 0.0517(4) -0.0763(3) 0.0217(9) Uani d . 1.00 . O3 0.2850(5) -0.0291(4) 0.1198(3) 0.0207(9) Uani d . 1.00 . O4 0.3965(5) 0.3173(4) 0.1555(4) 0.0244(10) Uani d . 1.00 . O5 0.0203(6) 0.2989(5) 0.1244(4) 0.034(1) Uani d . 1.00 . O6 0.3605(5) -0.2353(4) -0.1252(3) 0.0231(10) Uani d . 1.00 . O7 0.3633(7) 0.1003(6) 0.3743(4) 0.056(2) Uani d . 1.00 . O8 0.1473(5) 0.1891(4) 0.3238(3) 0.027(1) Uani d . 1.00 . O9 0.7953(9) 0.3469(7) 0.8319(8) 0.108(3) Uani d . 1.00 . O10 0.735(1) 0.254(1) 0.5625(10) 0.152(4) Uani d . 1.00 . O11 0.962(2) 0.404(2) 0.426(1) 0.143(8) Uani d . 0.50 . C1 0.2401(7) 0.1014(5) -0.1412(4) 0.017(1) Uani d . 1.00 . C2 0.2009(7) 0.1891(6) -0.2319(4) 0.018(1) Uani d . 1.00 . C3 0.2545(7) 0.1278(6) -0.3703(5) 0.021(1) Uani d . 1.00 . C4 0.2192(7) 0.2275(6) -0.4505(4) 0.019(1) Uani d . 1.00 . C5 0.3461(7) 0.4112(6) -0.3818(5) 0.020(1) Uani d . 1.00 . C6 0.2969(7) 0.4786(6) -0.2429(5) 0.018(1) Uani d . 1.00 . C7 0.3164(7) 0.3749(6) -0.1596(5) 0.020(1) Uani d . 1.00 . C8 0.2472(8) 0.1655(6) 0.4054(5) 0.022(1) Uani d . 1.00 . C9 0.5662(7) 0.3436(6) 0.1689(5) 0.019(1) Uani d . 1.00 . H1 0.3829 0.1419 -0.3610 0.0245 Uiso calc . 1.00 . H2 0.1799 0.0140 -0.4146 0.0245 Uiso calc . 1.00 . H3 0.4737 0.4217 -0.3733 0.0239 Uiso calc . 1.00 . H4 0.3272 0.4723 -0.4341 0.0239 Uiso calc . 1.00 . H5 0.2738 0.4113 -0.0779 0.0237 Uiso calc . 1.00 . H6 0.4445 0.3901 -0.1424 0.0237 Uiso calc . 1.00 . H7 0.1954 -0.1388 0.0829 0.0244 Uiso calc . 1.00 . H8 0.3390 -0.0090 0.2072 0.0244 Uiso calc . 1.00 . H9 0.0623 0.3911 0.2064 0.0408 Uiso calc . 1.00 . H10 0.0543 0.3396 0.0537 0.0408 Uiso calc . 1.00 . 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) 0.0211(5) 0.0120(4) 0.0130(4) 0.0076(4) 0.0040(4) 0.0045(3) Ni(2) 0.0184(4) 0.0164(3) 0.0108(3) 0.0059(3) 0.0028(2) 0.0046(3) O(1) 0.030(2) 0.032(2) 0.022(2) 0.019(2) 0.011(2) 0.017(2) O(2) 0.024(2) 0.024(2) 0.013(2) 0.001(2) 0.003(1) 0.010(1) O(3) 0.027(2) 0.017(2) 0.018(2) 0.008(2) 0.006(1) 0.006(1) O(4) 0.021(2) 0.019(2) 0.029(2) 0.006(2) 0.004(2) 0.005(2) O(5) 0.035(2) 0.027(2) 0.047(2) 0.016(2) 0.009(2) 0.018(2) O(6) 0.026(2) 0.014(2) 0.027(2) 0.009(2) 0.005(2) 0.002(1) O(7) 0.086(4) 0.099(4) 0.017(2) 0.078(4) 0.014(2) 0.016(2) O(8) 0.035(2) 0.033(2) 0.013(2) 0.018(2) 0.002(2) 0.005(2) O(9) 0.084(5) 0.064(4) 0.182(8) 0.028(4) 0.048(5) 0.044(5) O(10) 0.103(7) 0.176(9) 0.186(9) 0.091(7) 0.043(6) 0.030(7) O(11) 0.23(2) 0.28(2) 0.055(7) 0.24(2) 0.056(10) 0.08(1) C(1) 0.026(3) 0.012(2) 0.011(2) 0.005(2) 0.005(2) 0.003(2) C(2) 0.025(3) 0.016(2) 0.013(2) 0.006(2) 0.003(2) 0.007(2) C(3) 0.032(3) 0.014(2) 0.014(2) 0.008(2) 0.004(2) 0.004(2) C(4) 0.028(3) 0.016(2) 0.011(2) 0.007(2) 0.003(2) 0.005(2) C(5) 0.030(3) 0.016(2) 0.017(2) 0.009(2) 0.007(2) 0.009(2) C(6) 0.023(3) 0.015(2) 0.015(2) 0.006(2) 0.004(2) 0.006(2) C(7) 0.029(3) 0.016(2) 0.013(2) 0.008(2) 0.004(2) 0.005(2) C(8) 0.032(3) 0.022(3) 0.015(2) 0.013(2) 0.005(2) 0.008(2) C(9) 0.025(3) 0.020(3) 0.015(2) 0.010(2) 0.005(2) 0.008(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _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 2503 _refine_ls_number_parameters 196 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_obs 0.0483 _refine_ls_wR_factor_all 0.0611 _refine_ls_wR_factor_obs 0.0605 _refine_ls_goodness_of_fit_all 4.113 _refine_ls_goodness_of_fit_obs 4.378 _refine_ls_shift/esd_max 0.1386 _refine_ls_shift/esd_mean 0.0042 _refine_diff_density_min -0.73 _refine_diff_density_max 1.04 #------------------------------------------------------------------------------ _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) O(1) 2.075(3) 1_555 1_555 yes Ni(1) O(1) 2.075(3) 1_555 2_655 yes Ni(1) O(3) 2.136(3) 1_555 1_555 yes Ni(1) O(3) 2.136(3) 1_555 2_655 yes Ni(1) O(6) 2.027(3) 1_555 1_555 yes Ni(1) O(6) 2.027(3) 1_555 2_655 yes Ni(2) O(2) 2.054(3) 1_555 1_555 yes Ni(2) O(2) 2.049(3) 1_555 2_555 yes Ni(2) O(3) 2.083(3) 1_555 1_555 yes Ni(2) O(4) 2.001(4) 1_555 1_555 yes Ni(2) O(5) 2.086(4) 1_555 1_555 yes Ni(2) O(8) 2.009(3) 1_555 1_555 yes O(1) C(1) 1.237(6) 1_555 1_555 yes O(2) C(1) 1.289(6) 1_555 1_555 yes O(4) C(9) 1.238(6) 1_555 1_555 yes O(6) C(9) 1.280(6) 1_555 2_655 yes O(7) C(8) 1.237(6) 1_555 1_555 yes O(8) C(8) 1.261(6) 1_555 1_555 yes C(1) C(2) 1.530(6) 1_555 1_555 yes C(2) C(3) 1.542(6) 1_555 1_555 yes C(2) C(7) 1.545(6) 1_555 1_555 yes C(3) C(4) 1.522(6) 1_555 1_555 yes C(4) C(5) 1.545(7) 1_555 1_555 yes C(4) C(8) 1.524(6) 1_555 1_554 yes C(5) C(6) 1.542(6) 1_555 1_555 yes C(6) C(7) 1.539(6) 1_555 1_555 yes C(6) C(9) 1.535(7) 1_555 2_665 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 O(1) Ni(1) O(1) 180.0 1_555 1_555 2_655 yes O(1) Ni(1) O(3) 100.0(1) 1_555 1_555 1_555 yes O(1) Ni(1) O(3) 80.0(1) 1_555 1_555 2_655 yes O(1) Ni(1) O(6) 90.9(1) 1_555 1_555 1_555 yes O(1) Ni(1) O(6) 89.1(1) 1_555 1_555 2_655 yes O(1) Ni(1) O(3) 80.0(1) 2_655 1_555 1_555 yes O(1) Ni(1) O(3) 100.0(1) 2_655 1_555 2_655 yes O(1) Ni(1) O(6) 89.1(1) 2_655 1_555 1_555 yes O(1) Ni(1) O(6) 90.9(1) 2_655 1_555 2_655 yes O(3) Ni(1) O(3) 180.0 1_555 1_555 2_655 yes O(3) Ni(1) O(6) 89.4(1) 1_555 1_555 1_555 yes O(3) Ni(1) O(6) 90.6(1) 1_555 1_555 2_655 yes O(3) Ni(1) O(6) 90.6(1) 2_655 1_555 1_555 yes O(3) Ni(1) O(6) 89.4(1) 2_655 1_555 2_655 yes O(6) Ni(1) O(6) 180.0 1_555 1_555 2_655 yes O(2) Ni(2) O(2) 77.2(1) 1_555 1_555 2_555 yes O(2) Ni(2) O(3) 88.2(1) 1_555 1_555 1_555 yes O(2) Ni(2) O(4) 96.1(1) 1_555 1_555 1_555 yes O(2) Ni(2) O(5) 88.5(1) 1_555 1_555 1_555 yes O(2) Ni(2) O(8) 170.8(1) 1_555 1_555 1_555 yes O(2) Ni(2) O(3) 92.2(1) 2_555 1_555 1_555 yes O(2) Ni(2) O(4) 172.7(1) 2_555 1_555 1_555 yes O(2) Ni(2) O(5) 89.0(1) 2_555 1_555 1_555 yes O(2) Ni(2) O(8) 93.6(1) 2_555 1_555 1_555 yes O(3) Ni(2) O(4) 90.4(1) 1_555 1_555 1_555 yes O(3) Ni(2) O(5) 176.3(1) 1_555 1_555 1_555 yes O(3) Ni(2) O(8) 92.9(1) 1_555 1_555 1_555 yes O(4) Ni(2) O(5) 88.0(1) 1_555 1_555 1_555 yes O(4) Ni(2) O(8) 93.0(2) 1_555 1_555 1_555 yes O(5) Ni(2) O(8) 90.6(1) 1_555 1_555 1_555 yes Ni(1) O(1) C(1) 129.5(3) 1_555 1_555 1_555 yes Ni(2) O(2) Ni(2) 102.8(1) 1_555 1_555 2_555 yes Ni(2) O(2) C(1) 122.2(3) 1_555 1_555 1_555 yes Ni(2) O(2) C(1) 134.3(3) 2_555 1_555 1_555 yes Ni(1) O(3) Ni(2) 111.4(1) 1_555 1_555 1_555 yes Ni(1) O(3) H(7) 109.0(2) 1_555 1_555 1_555 no Ni(1) O(3) H(8) 109.2(3) 1_555 1_555 1_555 no Ni(2) O(3) H(7) 108.7(3) 1_555 1_555 1_555 no Ni(2) O(3) H(8) 108.9(2) 1_555 1_555 1_555 no H(7) O(3) H(8) 109.6(3) 1_555 1_555 1_555 no Ni(2) O(4) C(9) 140.1(3) 1_555 1_555 1_555 yes Ni(2) O(5) H(9) 109.7(3) 1_555 1_555 1_555 no Ni(2) O(5) H(10) 109.6(3) 1_555 1_555 1_555 no H(9) O(5) H(10) 108.0(4) 1_555 1_555 1_555 no Ni(1) O(6) C(9) 125.3(3) 1_555 1_555 2_655 yes Ni(2) O(8) C(8) 127.3(3) 1_555 1_555 1_555 yes O(1) C(1) O(2) 123.5(4) 1_555 1_555 1_555 yes O(1) C(1) C(2) 120.1(4) 1_555 1_555 1_555 yes O(2) C(1) C(2) 116.3(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 112.7(4) 1_555 1_555 1_555 yes C(1) C(2) C(7) 106.3(4) 1_555 1_555 1_555 yes C(3) C(2) C(7) 110.5(4) 1_555 1_555 1_555 yes C(2) C(3) C(4) 108.8(4) 1_555 1_555 1_555 yes C(2) C(3) H(1) 109.7(4) 1_555 1_555 1_555 no C(2) C(3) H(2) 109.6(4) 1_555 1_555 1_555 no C(4) C(3) H(1) 109.8(4) 1_555 1_555 1_555 no C(4) C(3) H(2) 109.6(4) 1_555 1_555 1_555 no H(1) C(3) H(2) 109.4(5) 1_555 1_555 1_555 no C(3) C(4) C(5) 109.7(4) 1_555 1_555 1_555 yes C(3) C(4) C(8) 113.5(4) 1_555 1_555 1_554 yes C(5) C(4) C(8) 110.2(4) 1_555 1_555 1_554 yes C(4) C(5) C(6) 109.5(4) 1_555 1_555 1_555 yes C(4) C(5) H(3) 109.5(4) 1_555 1_555 1_555 no C(4) C(5) H(4) 109.4(4) 1_555 1_555 1_555 no C(6) C(5) H(3) 109.6(4) 1_555 1_555 1_555 no C(6) C(5) H(4) 109.6(4) 1_555 1_555 1_555 no H(3) C(5) H(4) 109.2(5) 1_555 1_555 1_555 no C(5) C(6) C(7) 110.2(4) 1_555 1_555 1_555 yes C(5) C(6) C(9) 109.9(4) 1_555 1_555 2_665 yes C(7) C(6) C(9) 107.3(4) 1_555 1_555 2_665 yes C(2) C(7) C(6) 112.1(4) 1_555 1_555 1_555 yes C(2) C(7) H(5) 108.7(4) 1_555 1_555 1_555 no C(2) C(7) H(6) 108.8(4) 1_555 1_555 1_555 no C(6) C(7) H(5) 108.9(4) 1_555 1_555 1_555 no C(6) C(7) H(6) 108.9(4) 1_555 1_555 1_555 no H(5) C(7) H(6) 109.5(5) 1_555 1_555 1_555 no O(7) C(8) O(8) 123.8(5) 1_555 1_555 1_555 yes O(7) C(8) C(4) 121.1(4) 1_555 1_555 1_556 yes O(8) C(8) C(4) 115.1(4) 1_555 1_555 1_556 yes O(4) C(9) O(6) 125.8(5) 1_555 1_555 2_655 yes O(4) C(9) C(6) 117.9(4) 1_555 1_555 2_665 yes O(6) C(9) C(6) 116.3(4) 2_655 1_555 2_665 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 O(1) O(9) 3.334(7) 1_555 1_554 ? O(3) O(9) 2.998(7) 1_555 2_656 ? O(5) O(9) 2.951(7) 1_555 2_666 ? O(5) O(11) 3.17(1) 1_555 1_455 ? O(6) C(7) 3.385(6) 1_555 1_545 ? O(6) C(5) 3.498(6) 1_555 1_545 ? O(6) O(11) 3.55(1) 1_555 2_655 ? O(7) C(3) 2.865(6) 1_555 1_556 ? O(7) O(10) 3.04(1) 1_555 1_555 ? O(7) C(5) 3.256(6) 1_555 1_556 ? O(7) O(10) 3.39(1) 1_555 2_656 ? O(8) O(11) 2.80(1) 1_555 1_455 ? O(8) C(5) 3.149(6) 1_555 1_556 ? O(9) O(10) 2.72(1) 1_555 1_555 ? O(10) O(11) 2.64(2) 1_555 1_555 ? O(10) O(11) 3.18(2) 1_555 2_766 ? O(10) C(3) 3.496(10) 1_555 2_655 ? O(11) C(6) 3.39(1) 1_555 2_665 ? O(11) C(4) 3.42(1) 1_555 1_656 ? O(11) C(5) 3.45(1) 1_555 2_665 ? O(11) C(5) 3.51(1) 1_555 1_656 ? O(11) C(8) 3.56(1) 1_555 1_655 ? #------------------------------------------------------------------------------ data_Co135-cyclo _database_code_CSD 159143 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Feb 28 20:15:17 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 765.27 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H36 Co3 O21 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 7.799(2) _cell_length_b 9.212(2) _cell_length_c 10.784(2) _cell_angle_alpha 107.595(3) _cell_angle_beta 92.877(3) _cell_angle_gamma 110.248(3) _cell_volume 682.4(2) _cell_formula_units_Z 1 _cell_measurement_temperature 288.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'purple' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.862 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 393.00 _exptl_absorpt_coefficient_mu 1.897 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 288.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device 'Bruker SMART APEX' _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 4053 _reflns_number_total 2934 _reflns_number_observed 2677 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 1.67 _diffrn_reflns_av_sigmaI/netI 0.024 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _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 O 0 21 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 18 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 36 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Co 0 3 0.349 0.972 ;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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Co1 1.0000 0.0000 1.0000 0.0136(2) Uani d . 0.50 S Co2 0.65152(7) 0.14084(7) 1.12951(5) 0.0144(1) Uani d . 1.00 . O1 1.1041(4) -0.0928(4) 1.1295(3) 0.0234(8) Uani d . 1.00 . O2 0.6156(4) 0.0470(4) 0.9238(3) 0.0210(7) Uani d . 1.00 . O3 0.8695(6) 0.1139(6) 1.3835(3) 0.058(1) Uani d . 1.00 . O4 0.6481(4) 0.1911(4) 1.3254(3) 0.0261(8) Uani d . 1.00 . O5 1.1461(4) 0.2378(3) 1.1215(3) 0.0229(7) Uani d . 1.00 . O6 0.9068(4) 0.3180(4) 1.1533(3) 0.0250(8) Uani d . 1.00 . O7 0.7861(4) -0.0270(3) 1.1285(3) 0.0209(7) Uani d . 1.00 . O8 0.5251(4) 0.3050(4) 1.1166(3) 0.0308(9) Uani d . 1.00 . O9 0.2823(6) 0.3467(6) 0.8296(5) 0.061(1) Uani d . 1.00 . O10 0.2215(8) 0.2405(8) 0.5591(6) 0.093(2) Uani d . 1.00 . O11 0.478(2) 0.420(2) 0.430(1) 0.085(4) Uani d . 0.50 . C1 1.3016(5) -0.1880(5) 1.2313(4) 0.0158(9) Uani d . 1.00 . C2 1.2491(6) -0.1314(5) 1.3672(4) 0.0198(10) Uani d . 1.00 . C3 1.2817(6) -0.2332(5) 1.4480(4) 0.0188(9) Uani d . 1.00 . C4 1.1577(6) -0.4157(5) 1.3790(4) 0.0195(9) Uani d . 1.00 . C5 1.2083(5) -0.4785(5) 1.2424(4) 0.0164(9) Uani d . 1.00 . C6 1.1921(6) -0.3739(5) 1.1591(4) 0.0191(9) Uani d . 1.00 . C7 1.2599(5) -0.1006(5) 1.1419(4) 0.0157(9) Uani d . 1.00 . C8 0.7490(6) 0.1741(5) 1.4106(4) 0.022(1) Uani d . 1.00 . C9 1.0768(5) 0.3443(5) 1.1681(4) 0.0172(9) Uani d . 1.00 . H1 1.3235 -0.0184 1.4117 0.0238 Uiso calc . 1.00 . H2 1.1220 -0.1458 1.3570 0.0238 Uiso calc . 1.00 . H3 1.1765 -0.4780 1.4307 0.0233 Uiso calc . 1.00 . H4 1.0313 -0.4281 1.3689 0.0233 Uiso calc . 1.00 . H5 1.0649 -0.3922 1.1378 0.0230 Uiso calc . 1.00 . H6 1.2387 -0.4073 1.0800 0.0230 Uiso calc . 1.00 . H7 0.8434 -0.0036 1.2159 0.0251 Uiso calc . 1.00 . H8 0.6967 -0.1366 1.0958 0.0251 Uiso calc . 1.00 . H9 0.5674 0.3985 1.1959 0.0375 Uiso calc . 1.00 . H10 0.5585 0.3413 1.0440 0.0375 Uiso calc . 1.00 . 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 Co(1) 0.0162(4) 0.0112(3) 0.0134(3) 0.0060(3) 0.0014(3) 0.0032(3) Co(2) 0.0140(3) 0.0162(3) 0.0110(2) 0.0045(2) 0.0009(2) 0.0037(2) O(1) 0.026(2) 0.031(2) 0.024(1) 0.018(1) 0.008(1) 0.016(1) O(2) 0.020(1) 0.023(1) 0.014(1) 0.000(1) 0.002(1) 0.007(1) O(3) 0.080(3) 0.108(4) 0.019(2) 0.079(3) 0.011(2) 0.016(2) O(4) 0.032(2) 0.038(2) 0.013(1) 0.019(1) 0.002(1) 0.008(1) O(5) 0.022(1) 0.014(1) 0.029(2) 0.007(1) 0.001(1) 0.002(1) O(6) 0.017(1) 0.018(1) 0.035(2) 0.003(1) 0.004(1) 0.005(1) O(7) 0.024(1) 0.021(1) 0.021(1) 0.011(1) 0.008(1) 0.008(1) O(8) 0.029(2) 0.027(2) 0.042(2) 0.014(1) 0.006(1) 0.014(1) O(9) 0.053(3) 0.048(3) 0.085(4) 0.021(2) 0.014(2) 0.025(2) O(10) 0.071(4) 0.116(5) 0.079(4) 0.051(4) 0.005(3) -0.001(4) O(11) 0.113(9) 0.15(1) 0.068(7) 0.110(9) 0.040(6) 0.059(7) C(1) 0.018(2) 0.017(2) 0.014(2) 0.006(1) 0.002(1) 0.007(1) C(2) 0.028(2) 0.017(2) 0.015(2) 0.009(2) 0.003(2) 0.005(1) C(3) 0.026(2) 0.018(2) 0.011(2) 0.009(2) 0.002(1) 0.004(1) C(4) 0.026(2) 0.016(2) 0.017(2) 0.008(2) 0.003(2) 0.006(1) C(5) 0.018(2) 0.014(2) 0.015(2) 0.005(1) 0.002(1) 0.004(1) C(6) 0.025(2) 0.017(2) 0.013(2) 0.006(2) 0.003(1) 0.004(1) C(7) 0.020(2) 0.012(2) 0.013(2) 0.005(1) 0.002(1) 0.003(1) C(8) 0.029(2) 0.023(2) 0.015(2) 0.012(2) 0.002(2) 0.005(2) C(9) 0.018(2) 0.016(2) 0.016(2) 0.005(1) 0.002(1) 0.006(1) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 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 2677 _refine_ls_number_parameters 196 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_obs 0.0392 _refine_ls_wR_factor_all 0.0512 _refine_ls_wR_factor_obs 0.0505 _refine_ls_goodness_of_fit_all 0.143 _refine_ls_goodness_of_fit_obs 0.148 _refine_ls_shift/esd_max 0.0170 _refine_ls_shift/esd_mean 0.0010 _refine_diff_density_min -0.71 _refine_diff_density_max 1.16 #------------------------------------------------------------------------------ _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 Co(1) O(2) 2.025(3) 1_555 1_555 yes Co(1) O(3) 2.103(3) 1_555 1_555 yes Co(1) O(4) 2.146(3) 1_555 1_555 yes Co(1) O(5) 2.035(3) 1_555 1_555 yes Co(1) O(8) 2.088(3) 1_555 1_555 yes Co(1) O(8) 2.109(3) 1_555 2_657 yes Co(1) C(1) 2.984(4) 1_555 2_757 yes Co(1) C(8) 2.984(4) 1_555 1_555 yes Co(2) O(4) 2.218(3) 1_555 1_555 yes Co(2) O(4) 2.218(3) 1_555 2_757 yes Co(2) O(6) 2.050(3) 1_555 1_555 yes Co(2) O(6) 2.050(3) 1_555 2_757 yes Co(2) O(7) 2.105(3) 1_555 1_555 yes Co(2) O(7) 2.105(3) 1_555 2_757 yes Co(2) C(1) 3.026(4) 1_555 1_555 yes Co(2) C(1) 3.026(4) 1_555 2_757 yes Co(2) C(9) 2.967(4) 1_555 1_555 yes Co(2) C(9) 2.967(4) 1_555 2_757 yes O(1) O(2) 2.211(5) 1_555 1_555 yes O(1) O(4) 2.598(5) 1_555 1_555 yes O(1) O(10) 2.901(7) 1_555 1_656 yes O(1) C(3) 2.864(5) 1_555 2_758 yes O(1) C(4) 2.410(5) 1_555 2_758 yes O(1) C(8) 1.252(5) 1_555 1_555 yes O(2) O(3) 3.000(4) 1_555 1_555 yes O(2) O(4) 2.975(4) 1_555 1_555 yes O(2) O(5) 2.990(4) 1_555 1_555 yes O(2) O(8) 3.003(4) 1_555 2_657 yes O(2) O(11) 2.849(10) 1_555 1_556 yes O(2) C(4) 2.360(5) 1_555 2_758 yes O(2) C(8) 1.260(5) 1_555 1_555 yes O(3) O(5) 2.939(4) 1_555 1_555 yes O(3) O(6) 2.809(4) 1_555 1_455 yes O(3) O(8) 2.965(4) 1_555 1_555 yes O(3) O(8) 2.923(4) 1_555 2_657 yes O(3) O(9) 2.888(6) 1_555 2_667 yes O(4) O(5) 2.907(4) 1_555 1_555 yes O(4) O(6) 3.001(4) 1_555 2_757 yes O(4) O(7) 2.750(4) 1_555 1_555 yes O(4) O(8) 2.889(4) 1_555 1_555 yes O(4) O(9) 2.983(5) 1_555 2_657 yes O(5) O(6) 2.239(4) 1_555 1_555 yes O(5) C(5) 2.891(5) 1_555 1_565 yes O(5) C(6) 2.366(5) 1_555 1_565 yes O(5) C(7) 2.918(5) 1_555 1_565 yes O(5) C(9) 1.255(5) 1_555 1_555 yes O(6) O(7) 2.977(4) 1_555 1_555 yes O(6) O(7) 2.898(4) 1_555 2_757 yes O(6) C(6) 2.401(5) 1_555 1_565 yes O(6) C(9) 1.266(5) 1_555 1_555 yes O(7) O(8) 2.218(4) 1_555 2_757 yes O(7) C(1) 1.245(5) 1_555 1_555 yes O(7) C(2) 2.386(5) 1_555 1_555 yes O(7) C(3) 2.917(5) 1_555 1_555 yes O(7) C(7) 2.998(5) 1_555 1_555 yes O(8) O(8) 2.604(5) 1_555 2_657 yes O(8) C(1) 1.279(5) 1_555 2_757 yes O(8) C(2) 2.396(4) 1_555 2_757 yes O(9) O(10) 2.739(8) 1_555 1_555 yes O(10) O(11) 2.84(1) 1_555 1_555 yes O(11) O(11) 1.68(2) 1_555 2_666 yes C(1) C(2) 1.517(5) 1_555 1_555 yes C(1) C(3) 2.532(5) 1_555 1_555 yes C(1) C(7) 2.454(5) 1_555 1_555 yes C(2) C(3) 1.528(5) 1_555 1_555 yes C(2) C(4) 2.497(5) 1_555 1_555 yes C(2) C(5) 2.961(5) 1_555 1_555 yes C(2) C(6) 2.561(5) 1_555 1_555 yes C(2) C(7) 1.544(5) 1_555 1_555 yes C(3) C(4) 1.530(5) 1_555 1_555 yes C(3) C(5) 2.511(6) 1_555 1_555 yes C(3) C(6) 2.964(5) 1_555 1_555 yes C(3) C(7) 2.532(5) 1_555 1_555 yes C(3) C(8) 2.543(6) 1_555 2_758 yes C(4) C(5) 1.537(5) 1_555 1_555 yes C(4) C(6) 2.509(5) 1_555 1_555 yes C(4) C(7) 2.930(5) 1_555 1_555 yes C(4) C(8) 1.518(5) 1_555 2_758 yes C(5) C(6) 1.536(5) 1_555 1_555 yes C(5) C(7) 2.527(6) 1_555 1_555 yes C(5) C(8) 2.509(6) 1_555 2_758 yes C(5) C(9) 2.512(6) 1_555 1_545 yes C(6) C(7) 1.532(5) 1_555 1_555 yes C(6) C(9) 1.526(5) 1_555 1_545 yes C(7) C(9) 2.470(5) 1_555 1_545 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 O(2) Co(1) O(3) 93.2(1) 1_555 1_555 1_555 yes O(2) Co(1) O(4) 91.0(1) 1_555 1_555 1_555 yes O(2) Co(1) O(5) 94.9(1) 1_555 1_555 1_555 yes O(2) Co(1) O(8) 169.2(1) 1_555 1_555 1_555 yes O(2) Co(1) O(8) 93.2(1) 1_555 1_555 2_657 yes O(2) Co(1) C(1) 168.3(1) 1_555 1_555 2_757 yes O(2) Co(1) C(8) 19.1(1) 1_555 1_555 1_555 yes O(2) Co(1) H(7) 72.21(9) 1_555 1_555 1_555 no O(2) Co(1) H(8) 94.27(9) 1_555 1_555 1_555 no O(2) Co(1) H(9) 76.63(9) 1_555 1_555 1_555 no O(2) Co(1) H(10) 111.46(9) 1_555 1_555 1_555 no O(3) Co(1) O(4) 175.7(1) 1_555 1_555 1_555 yes O(3) Co(1) O(5) 90.5(1) 1_555 1_555 1_555 yes O(3) Co(1) O(8) 90.1(1) 1_555 1_555 1_555 yes O(3) Co(1) O(8) 87.9(1) 1_555 1_555 2_657 yes O(3) Co(1) C(1) 91.3(1) 1_555 1_555 2_757 yes O(3) Co(1) C(8) 110.7(1) 1_555 1_555 1_555 yes O(3) Co(1) H(7) 163.35(10) 1_555 1_555 1_555 no O(3) Co(1) H(8) 159.93(9) 1_555 1_555 1_555 no O(3) Co(1) H(9) 20.39(9) 1_555 1_555 1_555 no O(3) Co(1) H(10) 20.36(9) 1_555 1_555 1_555 no O(4) Co(1) O(5) 88.1(1) 1_555 1_555 1_555 yes O(4) Co(1) O(8) 86.1(1) 1_555 1_555 1_555 yes O(4) Co(1) O(8) 93.0(1) 1_555 1_555 2_657 yes O(4) Co(1) C(1) 84.5(1) 1_555 1_555 2_757 yes O(4) Co(1) C(8) 73.3(1) 1_555 1_555 1_555 yes O(4) Co(1) H(7) 20.00(8) 1_555 1_555 1_555 no O(4) Co(1) H(8) 19.99(8) 1_555 1_555 1_555 no O(4) Co(1) H(9) 162.07(8) 1_555 1_555 1_555 no O(4) Co(1) H(10) 155.40(8) 1_555 1_555 1_555 no O(5) Co(1) O(8) 95.4(1) 1_555 1_555 1_555 yes O(5) Co(1) O(8) 171.9(1) 1_555 1_555 2_657 yes O(5) Co(1) C(1) 74.3(1) 1_555 1_555 2_757 yes O(5) Co(1) C(8) 87.0(1) 1_555 1_555 1_555 yes O(5) Co(1) H(7) 83.00(9) 1_555 1_555 1_555 no O(5) Co(1) H(8) 107.37(9) 1_555 1_555 1_555 no O(5) Co(1) H(9) 80.30(9) 1_555 1_555 1_555 no O(5) Co(1) H(10) 80.32(9) 1_555 1_555 1_555 no O(8) Co(1) O(8) 76.7(1) 1_555 1_555 2_657 yes O(8) Co(1) C(1) 21.1(1) 1_555 1_555 2_757 yes O(8) Co(1) C(8) 159.1(1) 1_555 1_555 1_555 yes O(8) Co(1) H(7) 105.75(9) 1_555 1_555 1_555 no O(8) Co(1) H(8) 79.47(8) 1_555 1_555 1_555 no O(8) Co(1) H(9) 108.45(9) 1_555 1_555 1_555 no O(8) Co(1) H(10) 73.66(8) 1_555 1_555 1_555 no O(8) Co(1) C(1) 97.8(1) 2_657 1_555 2_757 yes O(8) Co(1) C(8) 101.0(1) 2_657 1_555 1_555 yes O(8) Co(1) H(7) 100.61(8) 2_657 1_555 1_555 no O(8) Co(1) H(8) 73.14(8) 2_657 1_555 1_555 no O(8) Co(1) H(9) 100.47(9) 2_657 1_555 1_555 no O(8) Co(1) H(10) 95.64(8) 2_657 1_555 1_555 no C(1) Co(1) C(8) 151.4(1) 2_757 1_555 1_555 yes C(1) Co(1) H(7) 101.62(8) 2_757 1_555 1_555 no C(1) Co(1) H(8) 85.07(7) 2_757 1_555 1_555 no C(1) Co(1) H(9) 105.19(7) 2_757 1_555 1_555 no C(1) Co(1) H(10) 71.59(7) 2_757 1_555 1_555 no C(8) Co(1) H(7) 53.84(8) 1_555 1_555 1_555 no C(8) Co(1) H(8) 80.02(8) 1_555 1_555 1_555 no C(8) Co(1) H(9) 92.42(8) 1_555 1_555 1_555 no C(8) Co(1) H(10) 127.09(8) 1_555 1_555 1_555 no H(7) Co(1) H(8) 34.446(7) 1_555 1_555 1_555 no H(7) Co(1) H(9) 143.04(2) 1_555 1_555 1_555 no H(7) Co(1) H(10) 163.16(2) 1_555 1_555 1_555 no H(8) Co(1) H(9) 168.76(2) 1_555 1_555 1_555 no H(8) Co(1) H(10) 152.68(2) 1_555 1_555 1_555 no H(9) Co(1) H(10) 34.936(7) 1_555 1_555 1_555 no O(4) Co(2) O(4) 180.0 1_555 1_555 2_757 yes O(4) Co(2) O(6) 90.7(1) 1_555 1_555 1_555 yes O(4) Co(2) O(6) 89.3(1) 1_555 1_555 2_757 yes O(4) Co(2) O(7) 79.0(1) 1_555 1_555 1_555 yes O(4) Co(2) O(7) 101.0(1) 1_555 1_555 2_757 yes O(4) Co(2) C(1) 97.7(1) 1_555 1_555 1_555 yes O(4) Co(2) C(1) 82.3(1) 1_555 1_555 2_757 yes O(4) Co(2) C(9) 76.6(1) 1_555 1_555 1_555 yes O(4) Co(2) C(9) 103.4(1) 1_555 1_555 2_757 yes O(4) Co(2) H(7) 19.48(7) 1_555 1_555 1_555 no O(4) Co(2) H(7) 160.52(7) 1_555 1_555 2_757 no O(4) Co(2) H(8) 19.48(7) 1_555 1_555 1_555 no O(4) Co(2) H(8) 160.52(7) 1_555 1_555 2_757 no O(4) Co(2) O(6) 89.3(1) 2_757 1_555 1_555 yes O(4) Co(2) O(6) 90.7(1) 2_757 1_555 2_757 yes O(4) Co(2) O(7) 101.0(1) 2_757 1_555 1_555 yes O(4) Co(2) O(7) 79.0(1) 2_757 1_555 2_757 yes O(4) Co(2) C(1) 82.3(1) 2_757 1_555 1_555 yes O(4) Co(2) C(1) 97.7(1) 2_757 1_555 2_757 yes O(4) Co(2) C(9) 103.4(1) 2_757 1_555 1_555 yes O(4) Co(2) C(9) 76.6(1) 2_757 1_555 2_757 yes O(4) Co(2) H(7) 160.52(7) 2_757 1_555 1_555 no O(4) Co(2) H(7) 19.48(7) 2_757 1_555 2_757 no O(4) Co(2) H(8) 160.52(7) 2_757 1_555 1_555 no O(4) Co(2) H(8) 19.48(7) 2_757 1_555 2_757 no O(6) Co(2) O(6) 180.0 1_555 1_555 2_757 yes O(6) Co(2) O(7) 91.5(1) 1_555 1_555 1_555 yes O(6) Co(2) O(7) 88.5(1) 1_555 1_555 2_757 yes O(6) Co(2) C(1) 87.7(1) 1_555 1_555 1_555 yes O(6) Co(2) C(1) 92.3(1) 1_555 1_555 2_757 yes O(6) Co(2) C(9) 20.4(1) 1_555 1_555 1_555 yes O(6) Co(2) C(9) 159.6(1) 1_555 1_555 2_757 yes O(6) Co(2) H(7) 80.14(9) 1_555 1_555 1_555 no O(6) Co(2) H(7) 99.86(9) 1_555 1_555 2_757 no O(6) Co(2) H(8) 110.16(8) 1_555 1_555 1_555 no O(6) Co(2) H(8) 69.84(8) 1_555 1_555 2_757 no O(6) Co(2) O(7) 88.5(1) 2_757 1_555 1_555 yes O(6) Co(2) O(7) 91.5(1) 2_757 1_555 2_757 yes O(6) Co(2) C(1) 92.3(1) 2_757 1_555 1_555 yes O(6) Co(2) C(1) 87.7(1) 2_757 1_555 2_757 yes O(6) Co(2) C(9) 159.6(1) 2_757 1_555 1_555 yes O(6) Co(2) C(9) 20.4(1) 2_757 1_555 2_757 yes O(6) Co(2) H(7) 99.86(9) 2_757 1_555 1_555 no O(6) Co(2) H(7) 80.14(9) 2_757 1_555 2_757 no O(6) Co(2) H(8) 69.84(8) 2_757 1_555 1_555 no O(6) Co(2) H(8) 110.16(8) 2_757 1_555 2_757 no O(7) Co(2) O(7) 180.0 1_555 1_555 2_757 yes O(7) Co(2) C(1) 19.1(1) 1_555 1_555 1_555 yes O(7) Co(2) C(1) 160.9(1) 1_555 1_555 2_757 yes O(7) Co(2) C(9) 102.9(1) 1_555 1_555 1_555 yes O(7) Co(2) C(9) 77.1(1) 1_555 1_555 2_757 yes O(7) Co(2) H(7) 63.28(8) 1_555 1_555 1_555 no O(7) Co(2) H(7) 116.72(8) 1_555 1_555 2_757 no O(7) Co(2) H(8) 78.01(8) 1_555 1_555 1_555 no O(7) Co(2) H(8) 101.99(8) 1_555 1_555 2_757 no O(7) Co(2) C(1) 160.9(1) 2_757 1_555 1_555 yes O(7) Co(2) C(1) 19.1(1) 2_757 1_555 2_757 yes O(7) Co(2) C(9) 77.1(1) 2_757 1_555 1_555 yes O(7) Co(2) C(9) 102.9(1) 2_757 1_555 2_757 yes O(7) Co(2) H(7) 116.72(8) 2_757 1_555 1_555 no O(7) Co(2) H(7) 63.28(8) 2_757 1_555 2_757 no O(7) Co(2) H(8) 101.99(8) 2_757 1_555 1_555 no O(7) Co(2) H(8) 78.01(8) 2_757 1_555 2_757 no C(1) Co(2) C(1) 180.0 1_555 1_555 2_757 yes C(1) Co(2) C(9) 104.03(10) 1_555 1_555 1_555 yes C(1) Co(2) C(9) 75.97(10) 1_555 1_555 2_757 yes C(1) Co(2) H(7) 81.00(7) 1_555 1_555 1_555 no C(1) Co(2) H(7) 99.00(7) 1_555 1_555 2_757 no C(1) Co(2) H(8) 96.88(7) 1_555 1_555 1_555 no C(1) Co(2) H(8) 83.12(7) 1_555 1_555 2_757 no C(1) Co(2) C(9) 75.97(10) 2_757 1_555 1_555 yes C(1) Co(2) C(9) 104.03(10) 2_757 1_555 2_757 yes C(1) Co(2) H(7) 99.00(7) 2_757 1_555 1_555 no C(1) Co(2) H(7) 81.00(7) 2_757 1_555 2_757 no C(1) Co(2) H(8) 83.12(7) 2_757 1_555 1_555 no C(1) Co(2) H(8) 96.88(7) 2_757 1_555 2_757 no C(9) Co(2) C(9) 180.0 1_555 1_555 2_757 yes C(9) Co(2) H(7) 71.28(7) 1_555 1_555 1_555 no C(9) Co(2) H(7) 108.72(7) 1_555 1_555 2_757 no C(9) Co(2) H(8) 95.71(7) 1_555 1_555 1_555 no C(9) Co(2) H(8) 84.29(7) 1_555 1_555 2_757 no C(9) Co(2) H(7) 108.72(7) 2_757 1_555 1_555 no C(9) Co(2) H(7) 71.28(7) 2_757 1_555 2_757 no C(9) Co(2) H(8) 84.29(7) 2_757 1_555 1_555 no C(9) Co(2) H(8) 95.71(7) 2_757 1_555 2_757 no H(7) Co(2) H(7) 180.0 1_555 1_555 2_757 no H(7) Co(2) H(8) 33.5634(8) 1_555 1_555 1_555 no H(7) Co(2) H(8) 146.4366(8) 1_555 1_555 2_757 no H(7) Co(2) H(8) 146.4366(8) 2_757 1_555 1_555 no H(7) Co(2) H(8) 33.5634(8) 2_757 1_555 2_757 no H(8) Co(2) H(8) 180.0 1_555 1_555 2_757 no O(2) O(1) O(4) 76.0(1) 1_555 1_555 1_555 yes O(2) O(1) O(10) 141.4(3) 1_555 1_555 1_656 yes O(2) O(1) C(3) 89.9(2) 1_555 1_555 2_758 yes O(2) O(1) C(4) 61.2(1) 1_555 1_555 2_758 yes O(2) O(1) C(8) 28.4(2) 1_555 1_555 1_555 yes O(2) O(1) H(1) 90.6(2) 1_555 1_555 2_758 no O(2) O(1) H(2) 107.4(2) 1_555 1_555 2_758 no O(2) O(1) H(7) 88.0(2) 1_555 1_555 1_555 no O(4) O(1) O(10) 130.2(2) 1_555 1_555 1_656 yes O(4) O(1) C(3) 146.9(2) 1_555 1_555 2_758 yes O(4) O(1) C(4) 134.9(2) 1_555 1_555 2_758 yes O(4) O(1) C(8) 103.4(3) 1_555 1_555 1_555 yes O(4) O(1) H(1) 129.6(2) 1_555 1_555 2_758 no O(4) O(1) H(2) 158.7(2) 1_555 1_555 2_758 no O(4) O(1) H(7) 12.15(7) 1_555 1_555 1_555 no O(10) O(1) C(3) 78.6(2) 1_656 1_555 2_758 yes O(10) O(1) C(4) 94.0(2) 1_656 1_555 2_758 yes O(10) O(1) C(8) 121.5(3) 1_656 1_555 1_555 yes O(10) O(1) H(1) 89.8(2) 1_656 1_555 2_758 no O(10) O(1) H(2) 59.7(1) 1_656 1_555 2_758 no O(10) O(1) H(7) 120.7(2) 1_656 1_555 1_555 no C(3) O(1) C(4) 32.3(1) 2_758 1_555 2_758 yes C(3) O(1) C(8) 62.6(3) 2_758 1_555 1_555 yes C(3) O(1) H(1) 18.88(8) 2_758 1_555 2_758 no C(3) O(1) H(2) 19.36(9) 2_758 1_555 2_758 no C(3) O(1) H(7) 147.8(3) 2_758 1_555 1_555 no C(4) O(1) C(8) 32.9(2) 2_758 1_555 1_555 yes C(4) O(1) H(1) 44.0(1) 2_758 1_555 2_758 no C(4) O(1) H(2) 46.7(1) 2_758 1_555 2_758 no C(4) O(1) H(7) 145.3(2) 2_758 1_555 1_555 no C(8) O(1) H(1) 67.3(3) 1_555 1_555 2_758 no C(8) O(1) H(2) 79.2(2) 1_555 1_555 2_758 no C(8) O(1) H(7) 115.0(3) 1_555 1_555 1_555 no H(1) O(1) H(2) 31.70(5) 2_758 1_555 2_758 no H(1) O(1) H(7) 128.9(3) 2_758 1_555 1_555 no H(2) O(1) H(7) 152.1(3) 2_758 1_555 1_555 no Co(1) O(2) O(1) 100.9(2) 1_555 1_555 1_555 yes Co(1) O(2) O(3) 44.42(9) 1_555 1_555 1_555 yes Co(1) O(2) O(4) 46.16(8) 1_555 1_555 1_555 yes Co(1) O(2) O(5) 42.70(8) 1_555 1_555 1_555 yes Co(1) O(2) O(8) 44.52(8) 1_555 1_555 2_657 yes Co(1) O(2) O(11) 113.1(2) 1_555 1_555 1_556 yes Co(1) O(2) C(4) 164.2(2) 1_555 1_555 2_758 yes Co(1) O(2) C(8) 129.1(3) 1_555 1_555 1_555 yes Co(1) O(2) H(1) 118.6(1) 1_555 1_555 1_455 no Co(1) O(2) H(3) 136.7(1) 1_555 1_555 2_758 no Co(1) O(2) H(7) 63.85(8) 1_555 1_555 1_555 no Co(1) O(2) H(9) 60.41(8) 1_555 1_555 1_555 no O(1) O(2) O(3) 140.7(2) 1_555 1_555 1_555 yes O(1) O(2) O(4) 57.9(1) 1_555 1_555 1_555 yes O(1) O(2) O(5) 83.4(2) 1_555 1_555 1_555 yes O(1) O(2) O(8) 114.3(2) 1_555 1_555 2_657 yes O(1) O(2) O(11) 140.7(3) 1_555 1_555 1_556 yes O(1) O(2) C(4) 63.5(2) 1_555 1_555 2_758 yes O(1) O(2) C(8) 28.2(2) 1_555 1_555 1_555 yes O(1) O(2) H(1) 101.5(2) 1_555 1_555 1_455 no O(1) O(2) H(3) 84.0(1) 1_555 1_555 2_758 no O(1) O(2) H(7) 39.3(1) 1_555 1_555 1_555 no O(1) O(2) H(9) 143.5(2) 1_555 1_555 1_555 no O(3) O(2) O(4) 90.6(1) 1_555 1_555 1_555 yes O(3) O(2) O(5) 58.8(1) 1_555 1_555 1_555 yes O(3) O(2) O(8) 58.27(10) 1_555 1_555 2_657 yes O(3) O(2) O(11) 68.7(2) 1_555 1_555 1_556 yes O(3) O(2) C(4) 148.3(2) 1_555 1_555 2_758 yes O(3) O(2) C(8) 161.8(3) 1_555 1_555 1_555 yes O(3) O(2) H(1) 111.3(1) 1_555 1_555 1_455 no O(3) O(2) H(3) 108.7(1) 1_555 1_555 2_758 no O(3) O(2) H(7) 107.9(1) 1_555 1_555 1_555 no O(3) O(2) H(9) 18.55(7) 1_555 1_555 1_555 no O(4) O(2) O(5) 58.33(10) 1_555 1_555 1_555 yes O(4) O(2) O(8) 62.17(10) 1_555 1_555 2_657 yes O(4) O(2) O(11) 159.3(2) 1_555 1_555 1_556 yes O(4) O(2) C(4) 119.7(2) 1_555 1_555 2_758 yes O(4) O(2) C(8) 85.3(2) 1_555 1_555 1_555 yes O(4) O(2) H(1) 108.7(1) 1_555 1_555 1_455 no O(4) O(2) H(3) 134.5(1) 1_555 1_555 2_758 no O(4) O(2) H(7) 18.60(6) 1_555 1_555 1_555 no O(4) O(2) H(9) 105.6(1) 1_555 1_555 1_555 no O(5) O(2) O(8) 87.2(1) 1_555 1_555 2_657 yes O(5) O(2) O(11) 108.5(3) 1_555 1_555 1_556 yes O(5) O(2) C(4) 127.7(2) 1_555 1_555 2_758 yes O(5) O(2) C(8) 104.5(3) 1_555 1_555 1_555 yes O(5) O(2) H(1) 161.2(1) 1_555 1_555 1_455 no O(5) O(2) H(3) 96.6(1) 1_555 1_555 2_758 no O(5) O(2) H(7) 65.25(9) 1_555 1_555 1_555 no O(5) O(2) H(9) 61.49(8) 1_555 1_555 1_555 no O(8) O(2) O(11) 103.8(3) 2_657 1_555 1_556 yes O(8) O(2) C(4) 142.1(2) 2_657 1_555 2_758 yes O(8) O(2) C(8) 132.9(3) 2_657 1_555 1_555 yes O(8) O(2) H(1) 74.19(9) 2_657 1_555 1_455 no O(8) O(2) H(3) 161.6(1) 2_657 1_555 2_758 no O(8) O(2) H(7) 78.26(10) 2_657 1_555 1_555 no O(8) O(2) H(9) 75.76(9) 2_657 1_555 1_555 no O(11) O(2) C(4) 80.8(2) 1_556 1_555 2_758 yes O(11) O(2) C(8) 114.6(3) 1_556 1_555 1_555 yes O(11) O(2) H(1) 79.4(3) 1_556 1_555 1_455 no O(11) O(2) H(3) 58.0(3) 1_556 1_555 2_758 no O(11) O(2) H(7) 173.5(3) 1_556 1_555 1_555 no O(11) O(2) H(9) 54.4(2) 1_556 1_555 1_555 no C(4) O(2) C(8) 35.3(2) 2_758 1_555 1_555 yes C(4) O(2) H(1) 69.7(1) 2_758 1_555 1_455 no C(4) O(2) H(3) 43.9(1) 2_758 1_555 2_758 no C(4) O(2) H(7) 101.5(1) 2_758 1_555 1_555 no C(4) O(2) H(9) 130.5(2) 2_758 1_555 1_555 no C(8) O(2) H(1) 86.8(3) 1_555 1_555 1_455 no C(8) O(2) H(3) 63.5(2) 1_555 1_555 2_758 no C(8) O(2) H(7) 66.7(2) 1_555 1_555 1_555 no C(8) O(2) H(9) 149.7(3) 1_555 1_555 1_555 no H(1) O(2) H(3) 101.94(9) 1_455 1_555 2_758 no H(1) O(2) H(7) 107.2(1) 1_455 1_555 1_555 no H(1) O(2) H(9) 114.91(10) 1_455 1_555 1_555 no H(3) O(2) H(7) 119.7(1) 2_758 1_555 1_555 no H(3) O(2) H(9) 90.26(9) 2_758 1_555 1_555 no H(7) O(2) H(9) 121.0(1) 1_555 1_555 1_555 no Co(1) O(3) O(2) 42.38(8) 1_555 1_555 1_555 yes Co(1) O(3) O(5) 43.82(8) 1_555 1_555 1_555 yes Co(1) O(3) O(6) 123.2(1) 1_555 1_555 1_455 yes Co(1) O(3) O(8) 44.76(8) 1_555 1_555 1_555 yes Co(1) O(3) O(8) 46.15(9) 1_555 1_555 2_657 yes Co(1) O(3) O(9) 125.3(2) 1_555 1_555 2_667 yes Co(1) O(3) H(6) 91.6(1) 1_555 1_555 2_757 no Co(1) O(3) H(8) 100.0(1) 1_555 1_555 2_657 no Co(1) O(3) H(9) 109.5(2) 1_555 1_555 1_555 no Co(1) O(3) H(10) 109.6(2) 1_555 1_555 1_555 no O(2) O(3) O(5) 60.4(1) 1_555 1_555 1_555 yes O(2) O(3) O(6) 104.9(1) 1_555 1_555 1_455 yes O(2) O(3) O(8) 86.7(1) 1_555 1_555 1_555 yes O(2) O(3) O(8) 60.9(1) 1_555 1_555 2_657 yes O(2) O(3) O(9) 112.7(2) 1_555 1_555 2_667 yes O(2) O(3) H(6) 123.8(1) 1_555 1_555 2_757 no O(2) O(3) H(8) 128.5(1) 1_555 1_555 2_657 no O(2) O(3) H(9) 74.3(2) 1_555 1_555 1_555 no O(2) O(3) H(10) 145.1(2) 1_555 1_555 1_555 no O(5) O(3) O(6) 164.8(2) 1_555 1_555 1_455 yes O(5) O(3) O(8) 62.2(1) 1_555 1_555 1_555 yes O(5) O(3) O(8) 89.7(1) 1_555 1_555 2_657 yes O(5) O(3) O(9) 81.9(1) 1_555 1_555 2_667 yes O(5) O(3) H(6) 63.63(9) 1_555 1_555 2_757 no O(5) O(3) H(8) 122.3(1) 1_555 1_555 2_657 no O(5) O(3) H(9) 84.8(2) 1_555 1_555 1_555 no O(5) O(3) H(10) 84.9(2) 1_555 1_555 1_555 no O(6) O(3) O(8) 116.1(1) 1_455 1_555 1_555 yes O(6) O(3) O(8) 78.9(1) 1_455 1_555 2_657 yes O(6) O(3) O(9) 109.1(1) 1_455 1_555 2_667 yes O(6) O(3) H(6) 130.4(1) 1_455 1_555 2_757 no O(6) O(3) H(8) 62.36(9) 1_455 1_555 2_657 no O(6) O(3) H(9) 95.1(2) 1_455 1_555 1_555 no O(6) O(3) H(10) 109.3(2) 1_455 1_555 1_555 no O(8) O(3) O(8) 52.5(1) 1_555 1_555 2_657 yes O(8) O(3) O(9) 123.7(2) 1_555 1_555 2_667 yes O(8) O(3) H(6) 62.91(9) 1_555 1_555 2_757 no O(8) O(3) H(8) 62.12(9) 1_555 1_555 2_657 no O(8) O(3) H(9) 147.0(2) 1_555 1_555 1_555 no O(8) O(3) H(10) 72.5(2) 1_555 1_555 1_555 no O(8) O(3) O(9) 171.4(2) 2_657 1_555 2_667 yes O(8) O(3) H(6) 115.1(1) 2_657 1_555 2_757 no O(8) O(3) H(8) 67.61(9) 2_657 1_555 2_657 no O(8) O(3) H(9) 130.8(3) 2_657 1_555 1_555 no O(8) O(3) H(10) 119.5(2) 2_657 1_555 1_555 no O(9) O(3) H(6) 62.6(1) 2_667 1_555 2_757 no O(9) O(3) H(8) 118.7(2) 2_667 1_555 2_657 no O(9) O(3) H(9) 46.8(2) 2_667 1_555 1_555 no O(9) O(3) H(10) 61.9(2) 2_667 1_555 1_555 no H(6) O(3) H(8) 78.98(9) 2_757 1_555 2_657 no H(6) O(3) H(9) 105.8(2) 2_757 1_555 1_555 no H(6) O(3) H(10) 21.3(1) 2_757 1_555 1_555 no H(8) O(3) H(9) 149.8(2) 2_657 1_555 1_555 no H(8) O(3) H(10) 65.5(2) 2_657 1_555 1_555 no H(9) O(3) H(10) 108.7(3) 1_555 1_555 1_555 no Co(1) O(4) Co(2) 109.8(1) 1_555 1_555 1_555 yes Co(1) O(4) O(1) 86.6(1) 1_555 1_555 1_555 yes Co(1) O(4) O(2) 42.89(8) 1_555 1_555 1_555 yes Co(1) O(4) O(5) 44.40(8) 1_555 1_555 1_555 yes Co(1) O(4) O(6) 122.4(1) 1_555 1_555 2_757 yes Co(1) O(4) O(7) 149.6(1) 1_555 1_555 1_555 yes Co(1) O(4) O(8) 46.13(8) 1_555 1_555 1_555 yes Co(1) O(4) O(9) 140.6(2) 1_555 1_555 2_657 yes Co(1) O(4) H(7) 109.4(2) 1_555 1_555 1_555 no Co(1) O(4) H(8) 109.4(2) 1_555 1_555 1_555 no Co(2) O(4) O(1) 122.0(2) 1_555 1_555 1_555 yes Co(2) O(4) O(2) 137.7(1) 1_555 1_555 1_555 yes Co(2) O(4) O(5) 77.19(10) 1_555 1_555 1_555 yes Co(2) O(4) O(6) 43.08(7) 1_555 1_555 2_757 yes Co(2) O(4) O(7) 48.70(8) 1_555 1_555 1_555 yes Co(2) O(4) O(8) 78.52(10) 1_555 1_555 1_555 yes Co(2) O(4) O(9) 106.2(1) 1_555 1_555 2_657 yes Co(2) O(4) H(7) 109.4(2) 1_555 1_555 1_555 no Co(2) O(4) H(8) 109.4(2) 1_555 1_555 1_555 no O(1) O(4) O(2) 46.1(1) 1_555 1_555 1_555 yes O(1) O(4) O(5) 78.9(1) 1_555 1_555 1_555 yes O(1) O(4) O(6) 149.3(1) 1_555 1_555 2_757 yes O(1) O(4) O(7) 89.7(1) 1_555 1_555 1_555 yes O(1) O(4) O(8) 132.3(1) 1_555 1_555 1_555 yes O(1) O(4) O(9) 87.7(2) 1_555 1_555 2_657 yes O(1) O(4) H(7) 23.0(1) 1_555 1_555 1_555 no O(1) O(4) H(8) 116.6(2) 1_555 1_555 1_555 no O(2) O(4) O(5) 61.1(1) 1_555 1_555 1_555 yes O(2) O(4) O(6) 164.5(1) 1_555 1_555 2_757 yes O(2) O(4) O(7) 134.1(1) 1_555 1_555 1_555 yes O(2) O(4) O(8) 88.6(1) 1_555 1_555 1_555 yes O(2) O(4) O(9) 112.6(1) 1_555 1_555 2_657 yes O(2) O(4) H(7) 68.9(2) 1_555 1_555 1_555 no O(2) O(4) H(8) 110.7(2) 1_555 1_555 1_555 no O(5) O(4) O(6) 113.5(1) 1_555 1_555 2_757 yes O(5) O(4) O(7) 105.3(1) 1_555 1_555 1_555 yes O(5) O(4) O(8) 63.5(1) 1_555 1_555 1_555 yes O(5) O(4) O(9) 165.7(2) 1_555 1_555 2_657 yes O(5) O(4) H(7) 93.7(2) 1_555 1_555 1_555 no O(5) O(4) H(8) 151.1(2) 1_555 1_555 1_555 no O(6) O(4) O(7) 60.34(10) 2_757 1_555 1_555 yes O(6) O(4) O(8) 76.4(1) 2_757 1_555 1_555 yes O(6) O(4) O(9) 75.9(1) 2_757 1_555 2_657 yes O(6) O(4) H(7) 126.6(2) 2_757 1_555 1_555 no O(6) O(4) H(8) 66.4(2) 2_757 1_555 1_555 no O(7) O(4) O(8) 126.5(1) 1_555 1_555 1_555 yes O(7) O(4) O(9) 69.2(1) 1_555 1_555 2_657 yes O(7) O(4) H(7) 68.7(2) 1_555 1_555 1_555 no O(7) O(4) H(8) 99.2(2) 1_555 1_555 1_555 no O(8) O(4) O(9) 130.6(2) 1_555 1_555 2_657 yes O(8) O(4) H(7) 154.2(2) 1_555 1_555 1_555 no O(8) O(4) H(8) 89.7(2) 1_555 1_555 1_555 no O(9) O(4) H(7) 72.1(2) 2_657 1_555 1_555 no O(9) O(4) H(8) 41.6(2) 2_657 1_555 1_555 no H(7) O(4) H(8) 109.5(3) 1_555 1_555 1_555 no Co(1) O(5) O(2) 42.44(8) 1_555 1_555 1_555 yes Co(1) O(5) O(3) 45.68(9) 1_555 1_555 1_555 yes Co(1) O(5) O(4) 47.55(8) 1_555 1_555 1_555 yes Co(1) O(5) O(6) 117.6(2) 1_555 1_555 1_555 yes Co(1) O(5) C(5) 133.8(2) 1_555 1_555 1_565 yes Co(1) O(5) C(6) 163.7(2) 1_555 1_555 1_565 yes Co(1) O(5) C(7) 160.0(2) 1_555 1_555 1_565 yes Co(1) O(5) C(9) 142.6(3) 1_555 1_555 1_555 yes Co(1) O(5) H(4) 119.7(1) 1_555 1_555 1_565 no Co(1) O(5) H(5) 141.4(1) 1_555 1_555 1_565 no Co(1) O(5) H(9) 57.87(7) 1_555 1_555 1_555 no Co(1) O(5) H(10) 57.86(7) 1_555 1_555 1_555 no O(2) O(5) O(3) 60.8(1) 1_555 1_555 1_555 yes O(2) O(5) O(4) 60.58(10) 1_555 1_555 1_555 yes O(2) O(5) O(6) 118.7(2) 1_555 1_555 1_555 yes O(2) O(5) C(5) 91.6(1) 1_555 1_555 1_565 yes O(2) O(5) C(6) 121.8(2) 1_555 1_555 1_565 yes O(2) O(5) C(7) 139.0(1) 1_555 1_555 1_565 yes O(2) O(5) C(9) 124.8(3) 1_555 1_555 1_555 yes O(2) O(5) H(4) 80.3(1) 1_555 1_555 1_565 no O(2) O(5) H(5) 132.7(1) 1_555 1_555 1_565 no O(2) O(5) H(9) 57.63(8) 1_555 1_555 1_555 no O(2) O(5) H(10) 79.16(9) 1_555 1_555 1_555 no O(3) O(5) O(4) 93.2(1) 1_555 1_555 1_555 yes O(3) O(5) O(6) 158.7(2) 1_555 1_555 1_555 yes O(3) O(5) C(5) 115.7(1) 1_555 1_555 1_565 yes O(3) O(5) C(6) 137.5(2) 1_555 1_555 1_565 yes O(3) O(5) C(7) 114.6(1) 1_555 1_555 1_565 yes O(3) O(5) C(9) 171.7(3) 1_555 1_555 1_555 yes O(3) O(5) H(4) 96.9(1) 1_555 1_555 1_565 no O(3) O(5) H(5) 96.1(1) 1_555 1_555 1_565 no O(3) O(5) H(9) 18.44(7) 1_555 1_555 1_555 no O(3) O(5) H(10) 18.42(7) 1_555 1_555 1_555 no O(4) O(5) O(6) 71.0(1) 1_555 1_555 1_555 yes O(4) O(5) C(5) 123.7(1) 1_555 1_555 1_565 yes O(4) O(5) C(6) 126.4(2) 1_555 1_555 1_565 yes O(4) O(5) C(7) 151.3(1) 1_555 1_555 1_565 yes O(4) O(5) C(9) 95.1(2) 1_555 1_555 1_555 yes O(4) O(5) H(4) 127.5(1) 1_555 1_555 1_565 no O(4) O(5) H(5) 166.6(1) 1_555 1_555 1_565 no O(4) O(5) H(9) 104.4(1) 1_555 1_555 1_555 no O(4) O(5) H(10) 102.8(1) 1_555 1_555 1_555 no O(6) O(5) C(5) 85.4(1) 1_555 1_555 1_565 yes O(6) O(5) C(6) 62.8(1) 1_555 1_555 1_565 yes O(6) O(5) C(7) 80.2(1) 1_555 1_555 1_565 yes O(6) O(5) C(9) 27.5(2) 1_555 1_555 1_555 yes O(6) O(5) H(4) 104.1(1) 1_555 1_555 1_565 no O(6) O(5) H(5) 97.4(1) 1_555 1_555 1_565 no O(6) O(5) H(9) 175.4(1) 1_555 1_555 1_555 no O(6) O(5) H(10) 150.0(2) 1_555 1_555 1_555 no C(5) O(5) C(6) 32.0(1) 1_565 1_555 1_565 yes C(5) O(5) C(7) 51.6(1) 1_565 1_555 1_565 yes C(5) O(5) C(9) 60.0(2) 1_565 1_555 1_555 yes C(5) O(5) H(4) 18.94(8) 1_565 1_555 1_565 no C(5) O(5) H(5) 60.11(10) 1_565 1_555 1_565 no C(5) O(5) H(9) 97.3(1) 1_565 1_555 1_555 no C(5) O(5) H(10) 119.9(1) 1_565 1_555 1_555 no C(6) O(5) C(7) 31.6(1) 1_565 1_555 1_565 yes C(6) O(5) C(9) 35.3(2) 1_565 1_555 1_555 yes C(6) O(5) H(4) 48.7(1) 1_565 1_555 1_565 no C(6) O(5) H(5) 48.5(1) 1_565 1_555 1_565 no C(6) O(5) H(9) 121.1(1) 1_565 1_555 1_555 no C(6) O(5) H(10) 130.8(1) 1_565 1_555 1_555 no C(7) O(5) C(9) 57.0(2) 1_565 1_555 1_555 yes C(7) O(5) H(4) 59.12(9) 1_565 1_555 1_565 no C(7) O(5) H(5) 18.64(8) 1_565 1_555 1_565 no C(7) O(5) H(9) 104.4(1) 1_565 1_555 1_555 no C(7) O(5) H(10) 102.2(1) 1_565 1_555 1_555 no C(9) O(5) H(4) 79.0(2) 1_555 1_555 1_565 no C(9) O(5) H(5) 75.5(2) 1_555 1_555 1_565 no C(9) O(5) H(9) 156.2(3) 1_555 1_555 1_555 no C(9) O(5) H(10) 155.4(3) 1_555 1_555 1_555 no H(4) O(5) H(5) 60.89(6) 1_565 1_555 1_565 no H(4) O(5) H(9) 78.43(8) 1_565 1_555 1_555 no H(4) O(5) H(10) 102.53(9) 1_565 1_555 1_555 no H(5) O(5) H(9) 87.17(9) 1_565 1_555 1_555 no H(5) O(5) H(10) 83.73(9) 1_565 1_555 1_555 no H(9) O(5) H(10) 29.89(3) 1_555 1_555 1_555 no Co(2) O(6) O(3) 107.9(1) 1_555 1_555 1_655 yes Co(2) O(6) O(4) 47.64(8) 1_555 1_555 2_757 yes Co(2) O(6) O(5) 98.1(1) 1_555 1_555 1_555 yes Co(2) O(6) O(7) 44.96(8) 1_555 1_555 1_555 yes Co(2) O(6) O(7) 46.55(8) 1_555 1_555 2_757 yes Co(2) O(6) C(6) 158.6(2) 1_555 1_555 1_565 yes Co(2) O(6) C(9) 125.3(3) 1_555 1_555 1_555 yes Co(2) O(6) H(8) 65.98(8) 1_555 1_555 2_757 no O(3) O(6) O(4) 67.3(1) 1_655 1_555 2_757 yes O(3) O(6) O(5) 151.8(2) 1_655 1_555 1_555 yes O(3) O(6) O(7) 88.3(1) 1_655 1_555 1_555 yes O(3) O(6) O(7) 117.7(1) 1_655 1_555 2_757 yes O(3) O(6) C(6) 91.6(1) 1_655 1_555 1_565 yes O(3) O(6) C(9) 125.4(3) 1_655 1_555 1_555 yes O(3) O(6) H(8) 53.30(9) 1_655 1_555 2_757 no O(4) O(6) O(5) 128.6(2) 2_757 1_555 1_555 yes O(4) O(6) O(7) 67.86(10) 2_757 1_555 1_555 yes O(4) O(6) O(7) 55.53(10) 2_757 1_555 2_757 yes O(4) O(6) C(6) 140.5(2) 2_757 1_555 1_565 yes O(4) O(6) C(9) 144.2(3) 2_757 1_555 1_555 yes O(4) O(6) H(8) 18.36(6) 2_757 1_555 2_757 no O(5) O(6) O(7) 118.5(1) 1_555 1_555 1_555 yes O(5) O(6) O(7) 73.1(1) 1_555 1_555 2_757 yes O(5) O(6) C(6) 61.2(1) 1_555 1_555 1_565 yes O(5) O(6) C(9) 27.2(2) 1_555 1_555 1_555 yes O(5) O(6) H(8) 134.3(2) 1_555 1_555 2_757 no O(7) O(6) O(7) 91.5(1) 1_555 1_555 2_757 yes O(7) O(6) C(6) 147.8(2) 1_555 1_555 1_565 yes O(7) O(6) C(9) 137.4(3) 1_555 1_555 1_555 yes O(7) O(6) H(8) 81.29(9) 1_555 1_555 2_757 no O(7) O(6) C(6) 116.7(2) 2_757 1_555 1_565 yes O(7) O(6) C(9) 93.5(2) 2_757 1_555 1_555 yes O(7) O(6) H(8) 65.15(9) 2_757 1_555 2_757 no C(6) O(6) C(9) 34.0(2) 1_565 1_555 1_555 yes C(6) O(6) H(8) 123.5(1) 1_565 1_555 2_757 no C(9) O(6) H(8) 138.2(3) 1_555 1_555 2_757 no Co(2) O(7) O(4) 52.34(8) 1_555 1_555 1_555 yes Co(2) O(7) O(6) 43.49(8) 1_555 1_555 1_555 yes Co(2) O(7) O(6) 45.00(8) 1_555 1_555 2_757 yes Co(2) O(7) O(8) 98.4(1) 1_555 1_555 2_757 yes Co(2) O(7) C(1) 127.3(3) 1_555 1_555 1_555 yes Co(2) O(7) C(2) 160.6(2) 1_555 1_555 1_555 yes Co(2) O(7) C(3) 162.8(2) 1_555 1_555 1_555 yes Co(2) O(7) C(7) 146.5(2) 1_555 1_555 1_555 yes Co(2) O(7) H(2) 150.8(1) 1_555 1_555 1_555 no Co(2) O(7) H(5) 136.6(1) 1_555 1_555 1_555 no Co(2) O(7) H(7) 69.51(8) 1_555 1_555 1_555 no O(4) O(7) O(6) 63.9(1) 1_555 1_555 1_555 yes O(4) O(7) O(6) 64.1(1) 1_555 1_555 2_757 yes O(4) O(7) O(8) 148.8(2) 1_555 1_555 2_757 yes O(4) O(7) C(1) 171.3(3) 1_555 1_555 1_555 yes O(4) O(7) C(2) 147.1(2) 1_555 1_555 1_555 yes O(4) O(7) C(3) 117.8(1) 1_555 1_555 1_555 yes O(4) O(7) C(7) 133.5(1) 1_555 1_555 1_555 yes O(4) O(7) H(2) 100.0(1) 1_555 1_555 1_555 no O(4) O(7) H(5) 115.8(1) 1_555 1_555 1_555 no O(4) O(7) H(7) 20.20(6) 1_555 1_555 1_555 no O(6) O(7) O(6) 88.5(1) 1_555 1_555 2_757 yes O(6) O(7) O(8) 87.8(1) 1_555 1_555 2_757 yes O(6) O(7) C(1) 109.3(2) 1_555 1_555 1_555 yes O(6) O(7) C(2) 132.9(2) 1_555 1_555 1_555 yes O(6) O(7) C(3) 121.2(1) 1_555 1_555 1_555 yes O(6) O(7) C(7) 161.9(1) 1_555 1_555 1_555 yes O(6) O(7) H(2) 121.0(1) 1_555 1_555 1_555 no O(6) O(7) H(5) 179.7(1) 1_555 1_555 1_555 no O(6) O(7) H(7) 67.28(9) 1_555 1_555 1_555 no O(6) O(7) O(8) 104.6(1) 2_757 1_555 2_757 yes O(6) O(7) C(1) 122.7(2) 2_757 1_555 1_555 yes O(6) O(7) C(2) 132.2(2) 2_757 1_555 1_555 yes O(6) O(7) C(3) 148.9(2) 2_757 1_555 1_555 yes O(6) O(7) C(7) 103.6(1) 2_757 1_555 1_555 yes O(6) O(7) H(2) 137.7(1) 2_757 1_555 1_555 no O(6) O(7) H(5) 91.6(1) 2_757 1_555 1_555 no O(6) O(7) H(7) 83.59(10) 2_757 1_555 1_555 no O(8) O(7) C(1) 28.9(2) 2_757 1_555 1_555 yes O(8) O(7) C(2) 62.6(1) 2_757 1_555 1_555 yes O(8) O(7) C(3) 87.2(1) 2_757 1_555 1_555 yes O(8) O(7) C(7) 76.3(1) 2_757 1_555 1_555 yes O(8) O(7) H(2) 106.1(1) 2_757 1_555 1_555 no O(8) O(7) H(5) 92.5(1) 2_757 1_555 1_555 no O(8) O(7) H(7) 153.7(2) 2_757 1_555 1_555 no C(1) O(7) C(2) 33.7(2) 1_555 1_555 1_555 yes C(1) O(7) C(3) 59.8(2) 1_555 1_555 1_555 yes C(1) O(7) C(7) 52.8(2) 1_555 1_555 1_555 yes C(1) O(7) H(2) 78.4(2) 1_555 1_555 1_555 no C(1) O(7) H(5) 70.8(2) 1_555 1_555 1_555 no C(1) O(7) H(7) 153.7(3) 1_555 1_555 1_555 no C(2) O(7) C(3) 31.5(1) 1_555 1_555 1_555 yes C(2) O(7) C(7) 30.7(1) 1_555 1_555 1_555 yes C(2) O(7) H(2) 47.7(1) 1_555 1_555 1_555 no C(2) O(7) H(5) 47.2(1) 1_555 1_555 1_555 no C(2) O(7) H(7) 129.3(1) 1_555 1_555 1_555 no C(3) O(7) C(7) 50.7(1) 1_555 1_555 1_555 yes C(3) O(7) H(2) 18.85(8) 1_555 1_555 1_555 no C(3) O(7) H(5) 58.72(10) 1_555 1_555 1_555 no C(3) O(7) H(7) 98.5(1) 1_555 1_555 1_555 no C(7) O(7) H(2) 57.51(9) 1_555 1_555 1_555 no C(7) O(7) H(5) 18.23(8) 1_555 1_555 1_555 no C(7) O(7) H(7) 126.8(1) 1_555 1_555 1_555 no H(2) O(7) H(5) 58.80(6) 1_555 1_555 1_555 no H(2) O(7) H(7) 81.64(8) 1_555 1_555 1_555 no H(5) O(7) H(7) 112.5(1) 1_555 1_555 1_555 no Co(1) O(8) Co(1) 103.3(1) 1_555 1_555 2_657 yes Co(1) O(8) O(2) 145.5(1) 1_555 1_555 2_657 yes Co(1) O(8) O(3) 45.18(9) 1_555 1_555 1_555 yes Co(1) O(8) O(3) 99.6(1) 1_555 1_555 2_657 yes Co(1) O(8) O(4) 47.82(8) 1_555 1_555 1_555 yes Co(1) O(8) O(7) 107.1(1) 1_555 1_555 2_757 yes Co(1) O(8) O(8) 52.02(9) 1_555 1_555 2_657 yes Co(1) O(8) C(1) 123.0(2) 1_555 1_555 2_757 yes Co(1) O(8) C(2) 129.9(2) 1_555 1_555 2_757 yes Co(1) O(8) H(8) 90.1(1) 1_555 1_555 2_657 no Co(1) O(8) H(10) 61.24(7) 1_555 1_555 1_555 no Co(1) O(8) O(2) 42.31(8) 2_657 1_555 2_657 yes Co(1) O(8) O(3) 97.8(1) 2_657 1_555 1_555 yes Co(1) O(8) O(3) 45.97(8) 2_657 1_555 2_657 yes Co(1) O(8) O(4) 101.8(1) 2_657 1_555 1_555 yes Co(1) O(8) O(7) 139.6(2) 2_657 1_555 2_757 yes Co(1) O(8) O(8) 51.28(9) 2_657 1_555 2_657 yes Co(1) O(8) C(1) 133.7(2) 2_657 1_555 2_757 yes Co(1) O(8) C(2) 114.7(1) 2_657 1_555 2_757 yes Co(1) O(8) H(8) 61.71(8) 2_657 1_555 2_657 no Co(1) O(8) H(10) 105.0(1) 2_657 1_555 1_555 no O(2) O(8) O(3) 122.3(1) 2_657 1_555 1_555 yes O(2) O(8) O(3) 60.8(1) 2_657 1_555 2_657 yes O(2) O(8) O(4) 127.9(1) 2_657 1_555 1_555 yes O(2) O(8) O(7) 104.9(1) 2_657 1_555 2_757 yes O(2) O(8) O(8) 93.5(1) 2_657 1_555 2_657 yes O(2) O(8) C(1) 91.5(2) 2_657 1_555 2_757 yes O(2) O(8) C(2) 77.2(1) 2_657 1_555 2_757 yes O(2) O(8) H(8) 71.68(9) 2_657 1_555 2_657 no O(2) O(8) H(10) 116.5(1) 2_657 1_555 1_555 no O(3) O(8) O(3) 127.5(1) 1_555 1_555 2_657 yes O(3) O(8) O(4) 93.0(1) 1_555 1_555 1_555 yes O(3) O(8) O(7) 122.5(1) 1_555 1_555 2_757 yes O(3) O(8) O(8) 62.9(1) 1_555 1_555 2_657 yes O(3) O(8) C(1) 114.8(2) 1_555 1_555 2_757 yes O(3) O(8) C(2) 96.5(1) 1_555 1_555 2_757 yes O(3) O(8) H(8) 50.88(8) 1_555 1_555 2_657 no O(3) O(8) H(10) 18.77(7) 1_555 1_555 1_555 no O(3) O(8) O(4) 67.4(1) 2_657 1_555 1_555 yes O(3) O(8) O(7) 102.4(1) 2_657 1_555 2_757 yes O(3) O(8) O(8) 64.6(1) 2_657 1_555 2_657 yes O(3) O(8) C(1) 117.6(2) 2_657 1_555 2_757 yes O(3) O(8) C(2) 130.2(2) 2_657 1_555 2_757 yes O(3) O(8) H(8) 107.4(1) 2_657 1_555 2_657 no O(3) O(8) H(10) 143.5(1) 2_657 1_555 1_555 no O(4) O(8) O(7) 80.4(1) 1_555 1_555 2_757 yes O(4) O(8) O(8) 68.1(1) 1_555 1_555 2_657 yes O(4) O(8) C(1) 108.0(2) 1_555 1_555 2_757 yes O(4) O(8) C(2) 140.4(2) 1_555 1_555 2_757 yes O(4) O(8) H(8) 132.3(1) 1_555 1_555 2_657 no O(4) O(8) H(10) 107.9(1) 1_555 1_555 1_555 no O(7) O(8) O(8) 148.5(2) 2_757 1_555 2_657 yes O(7) O(8) C(1) 28.1(2) 2_757 1_555 2_757 yes O(7) O(8) C(2) 62.1(1) 2_757 1_555 2_757 yes O(7) O(8) H(8) 142.3(1) 2_757 1_555 2_657 no O(7) O(8) H(10) 112.6(1) 2_757 1_555 1_555 no O(8) O(8) C(1) 174.9(3) 2_657 1_555 2_757 yes O(8) O(8) C(2) 148.5(2) 2_657 1_555 2_757 yes O(8) O(8) H(8) 67.5(1) 2_657 1_555 2_657 no O(8) O(8) H(10) 79.9(1) 2_657 1_555 1_555 no C(1) O(8) C(2) 34.1(2) 2_757 1_555 2_757 yes C(1) O(8) H(8) 114.9(2) 2_757 1_555 2_657 no C(1) O(8) H(10) 98.5(2) 2_757 1_555 1_555 no C(2) O(8) H(8) 81.0(1) 2_757 1_555 2_657 no C(2) O(8) H(10) 77.7(1) 2_757 1_555 1_555 no H(8) O(8) H(10) 47.26(5) 2_657 1_555 1_555 no O(3) O(9) O(4) 154.9(2) 2_667 1_555 2_657 yes O(3) O(9) O(10) 99.3(2) 2_667 1_555 1_555 yes O(3) O(9) H(5) 90.6(1) 2_667 1_555 2_657 no O(3) O(9) H(7) 169.9(2) 2_667 1_555 2_657 no O(3) O(9) H(8) 139.5(2) 2_667 1_555 2_657 no O(3) O(9) H(9) 17.31(8) 2_667 1_555 2_667 no O(3) O(9) H(10) 19.04(8) 2_667 1_555 2_667 no O(4) O(9) O(10) 99.7(2) 2_657 1_555 1_555 yes O(4) O(9) H(5) 103.3(2) 2_657 1_555 2_657 no O(4) O(9) H(7) 18.56(6) 2_657 1_555 2_657 no O(4) O(9) H(8) 15.50(7) 2_657 1_555 2_657 no O(4) O(9) H(9) 161.8(2) 2_657 1_555 2_667 no O(4) O(9) H(10) 139.9(2) 2_657 1_555 2_667 no O(10) O(9) H(5) 96.6(2) 1_555 1_555 2_657 no O(10) O(9) H(7) 82.3(2) 1_555 1_555 2_657 no O(10) O(9) H(8) 110.1(2) 1_555 1_555 2_657 no O(10) O(9) H(9) 82.1(2) 1_555 1_555 2_667 no O(10) O(9) H(10) 118.1(2) 1_555 1_555 2_667 no H(5) O(9) H(7) 99.2(1) 2_657 1_555 2_657 no H(5) O(9) H(8) 112.3(2) 2_657 1_555 2_657 no H(5) O(9) H(9) 94.5(1) 2_657 1_555 2_667 no H(5) O(9) H(10) 86.0(1) 2_657 1_555 2_667 no H(7) O(9) H(8) 33.12(6) 2_657 1_555 2_657 no H(7) O(9) H(9) 160.2(2) 2_657 1_555 2_667 no H(7) O(9) H(10) 158.4(2) 2_657 1_555 2_667 no H(8) O(9) H(9) 148.3(2) 2_657 1_555 2_667 no H(8) O(9) H(10) 125.8(2) 2_657 1_555 2_667 no H(9) O(9) H(10) 36.35(7) 2_667 1_555 2_667 no O(1) O(10) O(9) 127.3(2) 1_454 1_555 1_555 yes O(1) O(10) O(11) 103.7(3) 1_454 1_555 1_555 yes O(1) O(10) H(1) 92.8(2) 1_454 1_555 1_454 no O(1) O(10) H(2) 56.9(1) 1_454 1_555 2_657 no O(1) O(10) H(4) 63.2(1) 1_454 1_555 2_657 no O(9) O(10) O(11) 118.8(3) 1_555 1_555 1_555 yes O(9) O(10) H(1) 120.9(3) 1_555 1_555 1_454 no O(9) O(10) H(2) 71.5(2) 1_555 1_555 2_657 no O(9) O(10) H(4) 76.6(2) 1_555 1_555 2_657 no O(11) O(10) H(1) 82.3(3) 1_555 1_555 1_454 no O(11) O(10) H(2) 152.0(3) 1_555 1_555 2_657 no O(11) O(10) H(4) 104.3(3) 1_555 1_555 2_657 no H(1) O(10) H(2) 116.0(2) 1_454 1_555 2_657 no H(1) O(10) H(4) 156.0(2) 1_454 1_555 2_657 no H(2) O(10) H(4) 50.42(9) 2_657 1_555 2_657 no O(2) O(11) O(10) 99.5(4) 1_554 1_555 1_555 yes O(2) O(11) O(11) 135.4(8) 1_554 1_555 2_666 yes O(2) O(11) H(3) 151.6(5) 1_554 1_555 1_464 no O(2) O(11) H(3) 62.8(2) 1_554 1_555 2_757 no O(2) O(11) H(9) 63.6(2) 1_554 1_555 1_554 no O(10) O(11) O(11) 84.6(8) 1_555 1_555 2_666 yes O(10) O(11) H(3) 73.7(3) 1_555 1_555 1_464 no O(10) O(11) H(3) 103.0(3) 1_555 1_555 2_757 no O(10) O(11) H(9) 141.3(6) 1_555 1_555 1_554 no O(11) O(11) H(3) 72.4(6) 2_666 1_555 1_464 no O(11) O(11) H(3) 72.9(7) 2_666 1_555 2_757 no O(11) O(11) H(9) 132(1) 2_666 1_555 1_554 no H(3) O(11) H(3) 145.3(4) 1_464 1_555 2_757 no H(3) O(11) H(9) 104.1(3) 1_464 1_555 1_554 no H(3) O(11) H(9) 99.2(3) 2_757 1_555 1_554 no Co(1) C(1) Co(2) 72.89(8) 2_757 1_555 1_555 yes Co(1) C(1) O(7) 102.0(2) 2_757 1_555 1_555 yes Co(1) C(1) O(8) 35.9(2) 2_757 1_555 2_757 yes Co(1) C(1) C(2) 125.9(2) 2_757 1_555 1_555 yes Co(1) C(1) C(3) 159.6(2) 2_757 1_555 1_555 yes Co(1) C(1) C(7) 103.7(1) 2_757 1_555 1_555 yes Co(1) C(1) H(1) 158.0(2) 2_757 1_555 1_555 no Co(1) C(1) H(2) 165.3(1) 2_757 1_555 1_555 no Co(1) C(1) H(5) 105.7(1) 2_757 1_555 1_555 no Co(1) C(1) H(6) 82.98(10) 2_757 1_555 1_555 no Co(2) C(1) O(7) 33.6(2) 1_555 1_555 1_555 yes Co(2) C(1) O(8) 89.4(2) 1_555 1_555 2_757 yes Co(2) C(1) C(2) 152.4(3) 1_555 1_555 1_555 yes Co(2) C(1) C(3) 126.5(2) 1_555 1_555 1_555 yes Co(2) C(1) C(7) 126.1(2) 1_555 1_555 1_555 yes Co(2) C(1) H(1) 122.9(1) 1_555 1_555 1_555 no Co(2) C(1) H(2) 107.1(1) 1_555 1_555 1_555 no Co(2) C(1) H(5) 105.6(1) 1_555 1_555 1_555 no Co(2) C(1) H(6) 123.3(1) 1_555 1_555 1_555 no O(7) C(1) O(8) 123.0(4) 1_555 1_555 2_757 yes O(7) C(1) C(2) 119.2(3) 1_555 1_555 1_555 yes O(7) C(1) C(3) 95.0(3) 1_555 1_555 1_555 yes O(7) C(1) C(7) 103.4(3) 1_555 1_555 1_555 yes O(7) C(1) H(1) 98.1(2) 1_555 1_555 1_555 no O(7) C(1) H(2) 74.6(2) 1_555 1_555 1_555 no O(7) C(1) H(5) 82.0(2) 1_555 1_555 1_555 no O(7) C(1) H(6) 112.1(3) 1_555 1_555 1_555 no O(8) C(1) C(2) 117.7(3) 2_757 1_555 1_555 yes O(8) C(1) C(3) 137.2(3) 2_757 1_555 1_555 yes O(8) C(1) C(7) 119.5(3) 2_757 1_555 1_555 yes O(8) C(1) H(1) 123.5(3) 2_757 1_555 1_555 no O(8) C(1) H(2) 156.5(3) 2_757 1_555 1_555 no O(8) C(1) H(5) 132.6(3) 2_757 1_555 1_555 no O(8) C(1) H(6) 100.0(2) 2_757 1_555 1_555 no C(2) C(1) C(3) 33.9(2) 1_555 1_555 1_555 yes C(2) C(1) C(7) 37.1(2) 1_555 1_555 1_555 yes C(2) C(1) H(1) 47.3(2) 1_555 1_555 1_555 no C(2) C(1) H(2) 49.2(2) 1_555 1_555 1_555 no C(2) C(1) H(5) 53.0(2) 1_555 1_555 1_555 no C(2) C(1) H(6) 50.9(2) 1_555 1_555 1_555 no C(3) C(1) C(7) 61.0(2) 1_555 1_555 1_555 yes C(3) C(1) H(1) 20.20(9) 1_555 1_555 1_555 no C(3) C(1) H(2) 20.66(10) 1_555 1_555 1_555 no C(3) C(1) H(5) 65.4(1) 1_555 1_555 1_555 no C(3) C(1) H(6) 80.3(1) 1_555 1_555 1_555 no C(7) C(1) H(1) 79.9(1) 1_555 1_555 1_555 no C(7) C(1) H(2) 64.0(1) 1_555 1_555 1_555 no C(7) C(1) H(5) 21.6(1) 1_555 1_555 1_555 no C(7) C(1) H(6) 21.09(9) 1_555 1_555 1_555 no H(1) C(1) H(2) 33.13(4) 1_555 1_555 1_555 no H(1) C(1) H(5) 85.6(1) 1_555 1_555 1_555 no H(1) C(1) H(6) 97.6(1) 1_555 1_555 1_555 no H(2) C(1) H(5) 59.77(8) 1_555 1_555 1_555 no H(2) C(1) H(6) 85.1(1) 1_555 1_555 1_555 no H(5) C(1) H(6) 34.58(5) 1_555 1_555 1_555 no O(7) C(2) O(8) 55.3(1) 1_555 1_555 2_757 yes O(7) C(2) C(1) 27.1(2) 1_555 1_555 1_555 yes O(7) C(2) C(3) 93.8(2) 1_555 1_555 1_555 yes O(7) C(2) C(4) 125.4(2) 1_555 1_555 1_555 yes O(7) C(2) C(5) 121.5(2) 1_555 1_555 1_555 yes O(7) C(2) C(6) 125.1(2) 1_555 1_555 1_555 yes O(7) C(2) C(7) 97.1(2) 1_555 1_555 1_555 yes O(7) C(2) H(1) 91.0(2) 1_555 1_555 1_555 no O(7) C(2) H(2) 72.9(1) 1_555 1_555 1_555 no O(7) C(2) H(5) 74.4(1) 1_555 1_555 1_555 no O(7) C(2) H(6) 96.4(2) 1_555 1_555 1_555 no O(8) C(2) C(1) 28.2(2) 2_757 1_555 1_555 yes O(8) C(2) C(3) 130.2(3) 2_757 1_555 1_555 yes O(8) C(2) C(4) 159.4(2) 2_757 1_555 1_555 yes O(8) C(2) C(5) 169.3(2) 2_757 1_555 1_555 yes O(8) C(2) C(6) 139.8(2) 2_757 1_555 1_555 yes O(8) C(2) C(7) 110.8(2) 2_757 1_555 1_555 yes O(8) C(2) H(1) 108.5(2) 2_757 1_555 1_555 no O(8) C(2) H(2) 122.3(2) 2_757 1_555 1_555 no O(8) C(2) H(5) 106.2(2) 2_757 1_555 1_555 no O(8) C(2) H(6) 88.9(1) 2_757 1_555 1_555 no C(1) C(2) C(3) 112.5(3) 1_555 1_555 1_555 yes C(1) C(2) C(4) 147.6(3) 1_555 1_555 1_555 yes C(1) C(2) C(5) 148.0(3) 1_555 1_555 1_555 yes C(1) C(2) C(6) 139.9(3) 1_555 1_555 1_555 yes C(1) C(2) C(7) 106.6(3) 1_555 1_555 1_555 yes C(1) C(2) H(1) 99.7(2) 1_555 1_555 1_555 no C(1) C(2) H(2) 96.8(2) 1_555 1_555 1_555 no C(1) C(2) H(5) 90.9(2) 1_555 1_555 1_555 no C(1) C(2) H(6) 94.2(2) 1_555 1_555 1_555 no C(3) C(2) C(4) 35.3(2) 1_555 1_555 1_555 yes C(3) C(2) C(5) 58.0(2) 1_555 1_555 1_555 yes C(3) C(2) C(6) 89.2(2) 1_555 1_555 1_555 yes C(3) C(2) C(7) 111.0(3) 1_555 1_555 1_555 yes C(3) C(2) H(1) 25.9(2) 1_555 1_555 1_555 no C(3) C(2) H(2) 25.9(2) 1_555 1_555 1_555 no C(3) C(2) H(5) 99.7(2) 1_555 1_555 1_555 no C(3) C(2) H(6) 136.8(3) 1_555 1_555 1_555 no C(4) C(2) C(5) 31.3(1) 1_555 1_555 1_555 yes C(4) C(2) C(6) 59.5(1) 1_555 1_555 1_555 yes C(4) C(2) C(7) 89.8(2) 1_555 1_555 1_555 yes C(4) C(2) H(1) 52.5(1) 1_555 1_555 1_555 no C(4) C(2) H(2) 52.5(1) 1_555 1_555 1_555 no C(4) C(2) H(5) 92.7(2) 1_555 1_555 1_555 no C(4) C(2) H(6) 110.6(2) 1_555 1_555 1_555 no C(5) C(2) C(6) 31.2(1) 1_555 1_555 1_555 yes C(5) C(2) C(7) 58.6(2) 1_555 1_555 1_555 yes C(5) C(2) H(1) 81.1(1) 1_555 1_555 1_555 no C(5) C(2) H(2) 61.3(1) 1_555 1_555 1_555 no C(5) C(2) H(5) 63.7(1) 1_555 1_555 1_555 no C(5) C(2) H(6) 81.2(1) 1_555 1_555 1_555 no C(6) C(2) C(7) 33.5(2) 1_555 1_555 1_555 yes C(6) C(2) H(1) 111.6(2) 1_555 1_555 1_555 no C(6) C(2) H(2) 89.1(2) 1_555 1_555 1_555 no C(6) C(2) H(5) 51.2(1) 1_555 1_555 1_555 no C(6) C(2) H(6) 51.2(1) 1_555 1_555 1_555 no C(7) C(2) H(1) 136.9(3) 1_555 1_555 1_555 no C(7) C(2) H(2) 98.1(2) 1_555 1_555 1_555 no C(7) C(2) H(5) 26.0(2) 1_555 1_555 1_555 no C(7) C(2) H(6) 26.0(2) 1_555 1_555 1_555 no H(1) C(2) H(2) 44.47(8) 1_555 1_555 1_555 no H(1) C(2) H(5) 123.7(2) 1_555 1_555 1_555 no H(1) C(2) H(6) 162.2(2) 1_555 1_555 1_555 no H(2) C(2) H(5) 79.5(1) 1_555 1_555 1_555 no H(2) C(2) H(6) 122.9(2) 1_555 1_555 1_555 no H(5) C(2) H(6) 44.34(8) 1_555 1_555 1_555 no O(1) C(3) O(7) 133.4(2) 2_758 1_555 1_555 yes O(1) C(3) C(1) 157.8(2) 2_758 1_555 1_555 yes O(1) C(3) C(2) 164.8(3) 2_758 1_555 1_555 yes O(1) C(3) C(4) 57.3(2) 2_758 1_555 1_555 yes O(1) C(3) C(5) 73.8(2) 2_758 1_555 1_555 yes O(1) C(3) C(6) 105.0(2) 2_758 1_555 1_555 yes O(1) C(3) C(7) 131.4(2) 2_758 1_555 1_555 yes O(1) C(3) C(8) 25.9(1) 2_758 1_555 2_758 yes O(1) C(3) H(1) 83.7(3) 2_758 1_555 1_555 no O(1) C(3) H(2) 71.7(2) 2_758 1_555 1_555 no O(1) C(3) H(4) 68.2(1) 2_758 1_555 1_555 no O(1) C(3) H(5) 122.5(2) 2_758 1_555 1_555 no O(7) C(3) C(1) 25.2(1) 1_555 1_555 1_555 yes O(7) C(3) C(2) 54.7(2) 1_555 1_555 1_555 yes O(7) C(3) C(4) 153.4(3) 1_555 1_555 1_555 yes O(7) C(3) C(5) 118.7(2) 1_555 1_555 1_555 yes O(7) C(3) C(6) 96.6(1) 1_555 1_555 1_555 yes O(7) C(3) C(7) 66.3(1) 1_555 1_555 1_555 yes O(7) C(3) C(8) 158.0(2) 1_555 1_555 2_758 yes O(7) C(3) H(1) 96.7(3) 1_555 1_555 1_555 no O(7) C(3) H(2) 64.3(2) 1_555 1_555 1_555 no O(7) C(3) H(4) 107.1(1) 1_555 1_555 1_555 no O(7) C(3) H(5) 56.67(10) 1_555 1_555 1_555 no C(1) C(3) C(2) 33.6(2) 1_555 1_555 1_555 yes C(1) C(3) C(4) 143.0(3) 1_555 1_555 1_555 yes C(1) C(3) C(5) 118.0(2) 1_555 1_555 1_555 yes C(1) C(3) C(6) 88.5(2) 1_555 1_555 1_555 yes C(1) C(3) C(7) 58.0(1) 1_555 1_555 1_555 yes C(1) C(3) C(8) 176.2(2) 1_555 1_555 2_758 yes C(1) C(3) H(1) 92.8(3) 1_555 1_555 1_555 no C(1) C(3) H(2) 89.1(3) 1_555 1_555 1_555 no C(1) C(3) H(4) 115.6(2) 1_555 1_555 1_555 no C(1) C(3) H(5) 58.0(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 109.5(3) 1_555 1_555 1_555 yes C(2) C(3) C(5) 91.0(2) 1_555 1_555 1_555 yes C(2) C(3) C(6) 59.7(2) 1_555 1_555 1_555 yes C(2) C(3) C(7) 34.7(2) 1_555 1_555 1_555 yes C(2) C(3) C(8) 142.6(3) 1_555 1_555 2_758 yes C(2) C(3) H(1) 109.4(4) 1_555 1_555 1_555 no C(2) C(3) H(2) 109.5(3) 1_555 1_555 1_555 no C(2) C(3) H(4) 97.7(2) 1_555 1_555 1_555 no C(2) C(3) H(5) 47.2(2) 1_555 1_555 1_555 no C(4) C(3) C(5) 35.1(2) 1_555 1_555 1_555 yes C(4) C(3) C(6) 57.8(2) 1_555 1_555 1_555 yes C(4) C(3) C(7) 88.8(2) 1_555 1_555 1_555 yes C(4) C(3) C(8) 33.3(2) 1_555 1_555 2_758 yes C(4) C(3) H(1) 109.5(3) 1_555 1_555 1_555 no C(4) C(3) H(2) 109.4(4) 1_555 1_555 1_555 no C(4) C(3) H(4) 49.9(2) 1_555 1_555 1_555 no C(4) C(3) H(5) 96.7(2) 1_555 1_555 1_555 no C(5) C(3) C(6) 31.2(1) 1_555 1_555 1_555 yes C(5) C(3) C(7) 60.2(2) 1_555 1_555 1_555 yes C(5) C(3) C(8) 59.5(2) 1_555 1_555 2_758 yes C(5) C(3) H(1) 144.6(3) 1_555 1_555 1_555 no C(5) C(3) H(2) 89.3(3) 1_555 1_555 1_555 no C(5) C(3) H(4) 20.73(10) 1_555 1_555 1_555 no C(5) C(3) H(5) 62.8(1) 1_555 1_555 1_555 no C(6) C(3) C(7) 31.1(1) 1_555 1_555 1_555 yes C(6) C(3) C(8) 88.5(2) 1_555 1_555 2_758 yes C(6) C(3) H(1) 151.2(3) 1_555 1_555 1_555 no C(6) C(3) H(2) 99.2(3) 1_555 1_555 1_555 no C(6) C(3) H(4) 42.36(9) 1_555 1_555 1_555 no C(6) C(3) H(5) 41.67(9) 1_555 1_555 1_555 no C(7) C(3) C(8) 119.3(2) 1_555 1_555 2_758 yes C(7) C(3) H(1) 144.0(3) 1_555 1_555 1_555 no C(7) C(3) H(2) 91.9(3) 1_555 1_555 1_555 no C(7) C(3) H(4) 63.2(1) 1_555 1_555 1_555 no C(7) C(3) H(5) 20.09(10) 1_555 1_555 1_555 no C(8) C(3) H(1) 88.7(3) 2_758 1_555 1_555 no C(8) C(3) H(2) 93.7(3) 2_758 1_555 1_555 no C(8) C(3) H(4) 63.3(1) 2_758 1_555 1_555 no C(8) C(3) H(5) 120.5(2) 2_758 1_555 1_555 no H(1) C(3) H(2) 109.5(4) 1_555 1_555 1_555 no H(1) C(3) H(4) 151.2(3) 1_555 1_555 1_555 no H(1) C(3) H(5) 150.8(3) 1_555 1_555 1_555 no H(2) C(3) H(4) 68.5(2) 1_555 1_555 1_555 no H(2) C(3) H(5) 71.9(2) 1_555 1_555 1_555 no H(4) C(3) H(5) 57.69(8) 1_555 1_555 1_555 no O(1) C(4) O(2) 55.2(1) 2_758 1_555 2_758 yes O(1) C(4) C(2) 125.2(2) 2_758 1_555 1_555 yes O(1) C(4) C(3) 90.4(3) 2_758 1_555 1_555 yes O(1) C(4) C(5) 108.3(3) 2_758 1_555 1_555 yes O(1) C(4) C(6) 140.2(2) 2_758 1_555 1_555 yes O(1) C(4) C(7) 134.0(2) 2_758 1_555 1_555 yes O(1) C(4) C(8) 26.6(2) 2_758 1_555 2_758 yes O(1) C(4) H(1) 81.2(2) 2_758 1_555 1_555 no O(1) C(4) H(2) 74.6(2) 2_758 1_555 1_555 no O(1) C(4) H(3) 102.7(2) 2_758 1_555 1_555 no O(1) C(4) H(4) 87.9(2) 2_758 1_555 1_555 no O(2) C(4) C(2) 160.4(2) 2_758 1_555 1_555 yes O(2) C(4) C(3) 135.7(3) 2_758 1_555 1_555 yes O(2) C(4) C(5) 107.4(3) 2_758 1_555 1_555 yes O(2) C(4) C(6) 133.1(2) 2_758 1_555 1_555 yes O(2) C(4) C(7) 164.6(2) 2_758 1_555 1_555 yes O(2) C(4) C(8) 28.7(2) 2_758 1_555 2_758 yes O(2) C(4) H(1) 112.8(2) 2_758 1_555 1_555 no O(2) C(4) H(2) 129.1(2) 2_758 1_555 1_555 no O(2) C(4) H(3) 83.5(2) 2_758 1_555 1_555 no O(2) C(4) H(4) 108.7(2) 2_758 1_555 1_555 no C(2) C(4) C(3) 35.2(2) 1_555 1_555 1_555 yes C(2) C(4) C(5) 91.2(2) 1_555 1_555 1_555 yes C(2) C(4) C(6) 61.5(2) 1_555 1_555 1_555 yes C(2) C(4) C(7) 31.8(1) 1_555 1_555 1_555 yes C(2) C(4) C(8) 148.0(3) 1_555 1_555 2_758 yes C(2) C(4) H(1) 52.4(1) 1_555 1_555 1_555 no C(2) C(4) H(2) 52.5(1) 1_555 1_555 1_555 no C(2) C(4) H(3) 113.6(2) 1_555 1_555 1_555 no C(2) C(4) H(4) 90.7(2) 1_555 1_555 1_555 no C(3) C(4) C(5) 109.9(3) 1_555 1_555 1_555 yes C(3) C(4) C(6) 91.1(2) 1_555 1_555 1_555 yes C(3) C(4) C(7) 59.7(2) 1_555 1_555 1_555 yes C(3) C(4) C(8) 113.1(3) 1_555 1_555 2_758 yes C(3) C(4) H(1) 25.9(2) 1_555 1_555 1_555 no C(3) C(4) H(2) 25.9(2) 1_555 1_555 1_555 no C(3) C(4) H(3) 135.7(3) 1_555 1_555 1_555 no C(3) C(4) H(4) 95.4(2) 1_555 1_555 1_555 no C(5) C(4) C(6) 35.3(2) 1_555 1_555 1_555 yes C(5) C(4) C(7) 59.6(2) 1_555 1_555 1_555 yes C(5) C(4) C(8) 110.4(3) 1_555 1_555 2_758 yes C(5) C(4) H(1) 135.8(3) 1_555 1_555 1_555 no C(5) C(4) H(2) 95.2(2) 1_555 1_555 1_555 no C(5) C(4) H(3) 25.8(2) 1_555 1_555 1_555 no C(5) C(4) H(4) 25.7(2) 1_555 1_555 1_555 no C(6) C(4) C(7) 31.5(1) 1_555 1_555 1_555 yes C(6) C(4) C(8) 145.3(3) 1_555 1_555 2_758 yes C(6) C(4) H(1) 113.6(2) 1_555 1_555 1_555 no C(6) C(4) H(2) 90.5(2) 1_555 1_555 1_555 no C(6) C(4) H(3) 52.4(1) 1_555 1_555 1_555 no C(6) C(4) H(4) 52.4(1) 1_555 1_555 1_555 no C(7) C(4) C(8) 158.5(3) 1_555 1_555 2_758 yes C(7) C(4) H(1) 82.4(1) 1_555 1_555 1_555 no C(7) C(4) H(2) 63.7(1) 1_555 1_555 1_555 no C(7) C(4) H(3) 82.1(1) 1_555 1_555 1_555 no C(7) C(4) H(4) 63.7(1) 1_555 1_555 1_555 no C(8) C(4) H(1) 96.9(2) 2_758 1_555 1_555 no C(8) C(4) H(2) 100.8(3) 2_758 1_555 1_555 no C(8) C(4) H(3) 94.0(2) 2_758 1_555 1_555 no C(8) C(4) H(4) 98.9(3) 2_758 1_555 1_555 no H(1) C(4) H(2) 44.42(8) 1_555 1_555 1_555 no H(1) C(4) H(3) 161.6(2) 1_555 1_555 1_555 no H(1) C(4) H(4) 118.9(2) 1_555 1_555 1_555 no H(2) C(4) H(3) 118.7(2) 1_555 1_555 1_555 no H(2) C(4) H(4) 74.7(1) 1_555 1_555 1_555 no H(3) C(4) H(4) 44.25(8) 1_555 1_555 1_555 no O(5) C(5) C(2) 95.0(1) 1_545 1_555 1_555 yes O(5) C(5) C(3) 116.4(2) 1_545 1_555 1_555 yes O(5) C(5) C(4) 151.0(3) 1_545 1_555 1_555 yes O(5) C(5) C(6) 54.8(2) 1_545 1_555 1_555 yes O(5) C(5) C(7) 64.8(1) 1_545 1_555 1_555 yes O(5) C(5) C(8) 156.5(2) 1_545 1_555 2_758 yes O(5) C(5) C(9) 25.6(1) 1_545 1_555 1_545 yes O(5) C(5) H(2) 104.5(1) 1_545 1_555 1_555 no O(5) C(5) H(3) 99.2(3) 1_545 1_555 1_555 no O(5) C(5) H(4) 62.6(2) 1_545 1_555 1_555 no O(5) C(5) H(5) 54.44(10) 1_545 1_555 1_555 no C(2) C(5) C(3) 31.1(1) 1_555 1_555 1_555 yes C(2) C(5) C(4) 57.5(2) 1_555 1_555 1_555 yes C(2) C(5) C(6) 59.9(2) 1_555 1_555 1_555 yes C(2) C(5) C(7) 31.4(1) 1_555 1_555 1_555 yes C(2) C(5) C(8) 89.7(2) 1_555 1_555 2_758 yes C(2) C(5) C(9) 89.6(2) 1_555 1_555 1_545 yes C(2) C(5) H(2) 42.29(9) 1_555 1_555 1_555 no C(2) C(5) H(3) 150.8(3) 1_555 1_555 1_555 no C(2) C(5) H(4) 99.7(3) 1_555 1_555 1_555 no C(2) C(5) H(5) 41.96(9) 1_555 1_555 1_555 no C(3) C(5) C(4) 34.9(2) 1_555 1_555 1_555 yes C(3) C(5) C(6) 90.9(2) 1_555 1_555 1_555 yes C(3) C(5) C(7) 60.3(2) 1_555 1_555 1_555 yes C(3) C(5) C(8) 60.9(2) 1_555 1_555 2_758 yes C(3) C(5) C(9) 118.8(2) 1_555 1_555 1_545 yes C(3) C(5) H(2) 20.8(1) 1_555 1_555 1_555 no C(3) C(5) H(3) 144.4(3) 1_555 1_555 1_555 no C(3) C(5) H(4) 89.7(3) 1_555 1_555 1_555 no C(3) C(5) H(5) 63.0(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 109.5(3) 1_555 1_555 1_555 yes C(4) C(5) C(7) 88.8(2) 1_555 1_555 1_555 yes C(4) C(5) C(8) 34.6(2) 1_555 1_555 2_758 yes C(4) C(5) C(9) 144.1(3) 1_555 1_555 1_545 yes C(4) C(5) H(2) 49.9(2) 1_555 1_555 1_555 no C(4) C(5) H(3) 109.5(4) 1_555 1_555 1_555 no C(4) C(5) H(4) 109.7(4) 1_555 1_555 1_555 no C(4) C(5) H(5) 96.7(2) 1_555 1_555 1_555 no C(6) C(5) C(7) 34.5(2) 1_555 1_555 1_555 yes C(6) C(5) C(8) 143.6(3) 1_555 1_555 2_758 yes C(6) C(5) C(9) 34.7(2) 1_555 1_555 1_545 yes C(6) C(5) H(2) 97.6(2) 1_555 1_555 1_555 no C(6) C(5) H(3) 109.3(4) 1_555 1_555 1_555 no C(6) C(5) H(4) 109.4(3) 1_555 1_555 1_555 no C(6) C(5) H(5) 47.0(2) 1_555 1_555 1_555 no C(7) C(5) C(8) 120.8(2) 1_555 1_555 2_758 yes C(7) C(5) C(9) 58.7(2) 1_555 1_555 1_545 yes C(7) C(5) H(2) 63.4(1) 1_555 1_555 1_555 no C(7) C(5) H(3) 143.7(3) 1_555 1_555 1_555 no C(7) C(5) H(4) 92.2(3) 1_555 1_555 1_555 no C(7) C(5) H(5) 20.12(10) 1_555 1_555 1_555 no C(8) C(5) C(9) 177.9(2) 2_758 1_555 1_545 yes C(8) C(5) H(2) 64.6(1) 2_758 1_555 1_555 no C(8) C(5) H(3) 87.4(3) 2_758 1_555 1_555 no C(8) C(5) H(4) 93.9(3) 2_758 1_555 1_555 no C(8) C(5) H(5) 122.0(2) 2_758 1_555 1_555 no C(9) C(5) H(2) 116.0(2) 1_545 1_555 1_555 no C(9) C(5) H(3) 92.2(3) 1_545 1_555 1_555 no C(9) C(5) H(4) 88.2(3) 1_545 1_555 1_555 no C(9) C(5) H(5) 58.3(1) 1_545 1_555 1_555 no H(2) C(5) H(3) 151.3(3) 1_555 1_555 1_555 no H(2) C(5) H(4) 68.9(2) 1_555 1_555 1_555 no H(2) C(5) H(5) 57.82(8) 1_555 1_555 1_555 no H(3) C(5) H(4) 109.5(4) 1_555 1_555 1_555 no H(3) C(5) H(5) 150.6(3) 1_555 1_555 1_555 no H(4) C(5) H(5) 72.2(2) 1_555 1_555 1_555 no O(5) C(6) O(6) 56.0(1) 1_545 1_555 1_545 yes O(5) C(6) C(2) 122.2(2) 1_545 1_555 1_555 yes O(5) C(6) C(3) 118.7(2) 1_545 1_555 1_555 yes O(5) C(6) C(4) 123.8(2) 1_545 1_555 1_555 yes O(5) C(6) C(5) 93.2(2) 1_545 1_555 1_555 yes O(5) C(6) C(7) 94.5(2) 1_545 1_555 1_555 yes O(5) C(6) C(9) 28.4(2) 1_545 1_555 1_545 yes O(5) C(6) H(3) 91.8(2) 1_545 1_555 1_555 no O(5) C(6) H(4) 71.5(1) 1_545 1_555 1_555 no O(5) C(6) H(5) 71.3(1) 1_545 1_555 1_555 no O(5) C(6) H(6) 94.9(2) 1_545 1_555 1_555 no O(6) C(6) C(2) 145.6(2) 1_545 1_555 1_555 yes O(6) C(6) C(3) 173.0(2) 1_545 1_555 1_555 yes O(6) C(6) C(4) 154.6(2) 1_545 1_555 1_555 yes O(6) C(6) C(5) 124.7(3) 1_545 1_555 1_555 yes O(6) C(6) C(7) 115.7(3) 1_545 1_555 1_555 yes O(6) C(6) C(9) 27.6(2) 1_545 1_555 1_545 yes O(6) C(6) H(3) 103.2(2) 1_545 1_555 1_555 no O(6) C(6) H(4) 117.6(2) 1_545 1_555 1_555 no O(6) C(6) H(5) 109.2(2) 1_545 1_555 1_555 no O(6) C(6) H(6) 94.3(2) 1_545 1_555 1_555 no C(2) C(6) C(3) 31.0(1) 1_555 1_555 1_555 yes C(2) C(6) C(4) 59.0(1) 1_555 1_555 1_555 yes C(2) C(6) C(5) 88.9(2) 1_555 1_555 1_555 yes C(2) C(6) C(7) 33.8(2) 1_555 1_555 1_555 yes C(2) C(6) C(9) 141.2(3) 1_555 1_555 1_545 yes C(2) C(6) H(3) 111.2(2) 1_555 1_555 1_555 no C(2) C(6) H(4) 89.0(2) 1_555 1_555 1_555 no C(2) C(6) H(5) 51.5(1) 1_555 1_555 1_555 no C(2) C(6) H(6) 51.5(1) 1_555 1_555 1_555 no C(3) C(6) C(4) 31.1(1) 1_555 1_555 1_555 yes C(3) C(6) C(5) 57.9(2) 1_555 1_555 1_555 yes C(3) C(6) C(7) 58.7(2) 1_555 1_555 1_555 yes C(3) C(6) C(9) 146.9(3) 1_555 1_555 1_545 yes C(3) C(6) H(3) 80.9(1) 1_555 1_555 1_555 no C(3) C(6) H(4) 61.4(1) 1_555 1_555 1_555 no C(3) C(6) H(5) 63.8(1) 1_555 1_555 1_555 no C(3) C(6) H(6) 81.3(1) 1_555 1_555 1_555 no C(4) C(6) C(5) 35.3(2) 1_555 1_555 1_555 yes C(4) C(6) C(7) 89.6(2) 1_555 1_555 1_555 yes C(4) C(6) C(9) 145.4(3) 1_555 1_555 1_545 yes C(4) C(6) H(3) 52.5(1) 1_555 1_555 1_555 no C(4) C(6) H(4) 52.5(1) 1_555 1_555 1_555 no C(4) C(6) H(5) 92.6(2) 1_555 1_555 1_555 no C(4) C(6) H(6) 110.5(2) 1_555 1_555 1_555 no C(5) C(6) C(7) 110.9(3) 1_555 1_555 1_555 yes C(5) C(6) C(9) 110.2(3) 1_555 1_555 1_545 yes C(5) C(6) H(3) 25.9(2) 1_555 1_555 1_555 no C(5) C(6) H(4) 25.8(2) 1_555 1_555 1_555 no C(5) C(6) H(5) 99.6(2) 1_555 1_555 1_555 no C(5) C(6) H(6) 136.8(3) 1_555 1_555 1_555 no C(7) C(6) C(9) 107.8(3) 1_555 1_555 1_545 yes C(7) C(6) H(3) 136.8(3) 1_555 1_555 1_555 no C(7) C(6) H(4) 98.2(2) 1_555 1_555 1_555 no C(7) C(6) H(5) 26.1(2) 1_555 1_555 1_555 no C(7) C(6) H(6) 26.1(2) 1_555 1_555 1_555 no C(9) C(6) H(3) 97.7(2) 1_545 1_555 1_555 no C(9) C(6) H(4) 94.6(2) 1_545 1_555 1_555 no C(9) C(6) H(5) 91.2(2) 1_545 1_555 1_555 no C(9) C(6) H(6) 96.0(2) 1_545 1_555 1_555 no H(3) C(6) H(4) 44.32(8) 1_555 1_555 1_555 no H(3) C(6) H(5) 123.6(2) 1_555 1_555 1_555 no H(3) C(6) H(6) 162.1(2) 1_555 1_555 1_555 no H(4) C(6) H(5) 79.6(1) 1_555 1_555 1_555 no H(4) C(6) H(6) 123.1(2) 1_555 1_555 1_555 no H(5) C(6) H(6) 44.57(8) 1_555 1_555 1_555 no O(5) C(7) O(7) 122.9(2) 1_545 1_555 1_555 yes O(5) C(7) C(1) 146.7(2) 1_545 1_555 1_555 yes O(5) C(7) C(2) 149.0(3) 1_545 1_555 1_555 yes O(5) C(7) C(3) 114.8(2) 1_545 1_555 1_555 yes O(5) C(7) C(4) 94.7(1) 1_545 1_555 1_555 yes O(5) C(7) C(5) 63.7(1) 1_545 1_555 1_555 yes O(5) C(7) C(6) 53.9(2) 1_545 1_555 1_555 yes O(5) C(7) C(9) 25.2(1) 1_545 1_555 1_545 yes O(5) C(7) H(2) 102.2(1) 1_545 1_555 1_555 no O(5) C(7) H(4) 54.53(10) 1_545 1_555 1_555 no O(5) C(7) H(5) 60.5(2) 1_545 1_555 1_555 no O(5) C(7) H(6) 102.4(3) 1_545 1_555 1_555 no O(5) C(7) H(10) 124.7(1) 1_545 1_555 2_757 no O(7) C(7) C(1) 23.8(1) 1_555 1_555 1_555 yes O(7) C(7) C(2) 52.2(2) 1_555 1_555 1_555 yes O(7) C(7) C(3) 63.0(1) 1_555 1_555 1_555 yes O(7) C(7) C(4) 94.1(1) 1_555 1_555 1_555 yes O(7) C(7) C(5) 115.3(2) 1_555 1_555 1_555 yes O(7) C(7) C(6) 149.9(3) 1_555 1_555 1_555 yes O(7) C(7) C(9) 148.1(2) 1_555 1_555 1_545 yes O(7) C(7) H(2) 54.81(9) 1_555 1_555 1_555 no O(7) C(7) H(4) 103.5(1) 1_555 1_555 1_555 no O(7) C(7) H(5) 62.7(2) 1_555 1_555 1_555 no O(7) C(7) H(6) 101.3(3) 1_555 1_555 1_555 no O(7) C(7) H(10) 88.9(1) 1_555 1_555 2_757 no C(1) C(7) C(2) 36.3(2) 1_555 1_555 1_555 yes C(1) C(7) C(3) 61.0(2) 1_555 1_555 1_555 yes C(1) C(7) C(4) 91.3(2) 1_555 1_555 1_555 yes C(1) C(7) C(5) 120.4(2) 1_555 1_555 1_555 yes C(1) C(7) C(6) 148.9(3) 1_555 1_555 1_555 yes C(1) C(7) C(9) 171.8(2) 1_555 1_555 1_545 yes C(1) C(7) H(2) 62.2(1) 1_555 1_555 1_555 no C(1) C(7) H(4) 116.3(2) 1_555 1_555 1_555 no C(1) C(7) H(5) 86.3(3) 1_555 1_555 1_555 no C(1) C(7) H(6) 90.6(3) 1_555 1_555 1_555 no C(1) C(7) H(10) 72.7(1) 1_555 1_555 2_757 no C(2) C(7) C(3) 34.3(2) 1_555 1_555 1_555 yes C(2) C(7) C(4) 58.5(2) 1_555 1_555 1_555 yes C(2) C(7) C(5) 90.0(2) 1_555 1_555 1_555 yes C(2) C(7) C(6) 112.7(3) 1_555 1_555 1_555 yes C(2) C(7) C(9) 148.3(3) 1_555 1_555 1_545 yes C(2) C(7) H(2) 47.9(2) 1_555 1_555 1_555 no C(2) C(7) H(4) 95.1(2) 1_555 1_555 1_555 no C(2) C(7) H(5) 108.7(4) 1_555 1_555 1_555 no C(2) C(7) H(6) 108.6(3) 1_555 1_555 1_555 no C(2) C(7) H(10) 86.2(2) 1_555 1_555 2_757 no C(3) C(7) C(4) 31.5(1) 1_555 1_555 1_555 yes C(3) C(7) C(5) 59.5(2) 1_555 1_555 1_555 yes C(3) C(7) C(6) 90.2(2) 1_555 1_555 1_555 yes C(3) C(7) C(9) 119.6(2) 1_555 1_555 1_545 yes C(3) C(7) H(2) 20.31(10) 1_555 1_555 1_555 no C(3) C(7) H(4) 61.0(1) 1_555 1_555 1_555 no C(3) C(7) H(5) 93.7(3) 1_555 1_555 1_555 no C(3) C(7) H(6) 142.5(3) 1_555 1_555 1_555 no C(3) C(7) H(10) 120.1(2) 1_555 1_555 2_757 no C(4) C(7) C(5) 31.6(1) 1_555 1_555 1_555 yes C(4) C(7) C(6) 58.9(2) 1_555 1_555 1_555 yes C(4) C(7) C(9) 90.9(2) 1_555 1_555 1_545 yes C(4) C(7) H(2) 42.29(9) 1_555 1_555 1_555 no C(4) C(7) H(4) 42.47(10) 1_555 1_555 1_555 no C(4) C(7) H(5) 105.2(3) 1_555 1_555 1_555 no C(4) C(7) H(6) 145.4(3) 1_555 1_555 1_555 no C(4) C(7) H(10) 129.9(2) 1_555 1_555 2_757 no C(5) C(7) C(6) 34.6(2) 1_555 1_555 1_555 yes C(5) C(7) C(9) 60.3(2) 1_555 1_555 1_545 yes C(5) C(7) H(2) 60.9(1) 1_555 1_555 1_555 no C(5) C(7) H(4) 20.28(10) 1_555 1_555 1_555 no C(5) C(7) H(5) 93.6(3) 1_555 1_555 1_555 no C(5) C(7) H(6) 142.9(3) 1_555 1_555 1_555 no C(5) C(7) H(10) 145.4(2) 1_555 1_555 2_757 no C(6) C(7) C(9) 36.0(2) 1_555 1_555 1_545 yes C(6) C(7) H(2) 95.3(2) 1_555 1_555 1_555 no C(6) C(7) H(4) 48.1(2) 1_555 1_555 1_555 no C(6) C(7) H(5) 108.7(3) 1_555 1_555 1_555 no C(6) C(7) H(6) 108.7(4) 1_555 1_555 1_555 no C(6) C(7) H(10) 118.0(2) 1_555 1_555 2_757 no C(9) C(7) H(2) 115.3(2) 1_545 1_555 1_555 no C(9) C(7) H(4) 61.1(1) 1_545 1_555 1_555 no C(9) C(7) H(5) 85.5(3) 1_545 1_555 1_555 no C(9) C(7) H(6) 92.0(3) 1_545 1_555 1_555 no C(9) C(7) H(10) 111.6(2) 1_545 1_555 2_757 no H(2) C(7) H(4) 54.26(7) 1_555 1_555 1_555 no H(2) C(7) H(5) 73.4(2) 1_555 1_555 1_555 no H(2) C(7) H(6) 152.7(3) 1_555 1_555 1_555 no H(2) C(7) H(10) 132.2(1) 1_555 1_555 2_757 no H(4) C(7) H(5) 73.4(2) 1_555 1_555 1_555 no H(4) C(7) H(6) 153.0(3) 1_555 1_555 1_555 no H(4) C(7) H(10) 165.3(2) 1_555 1_555 2_757 no H(5) C(7) H(6) 109.4(4) 1_555 1_555 1_555 no H(5) C(7) H(10) 120.2(3) 1_555 1_555 2_757 no H(6) C(7) H(10) 22.5(2) 1_555 1_555 2_757 no Co(1) C(8) O(1) 91.7(3) 1_555 1_555 1_555 yes Co(1) C(8) O(2) 31.8(2) 1_555 1_555 1_555 yes Co(1) C(8) C(3) 164.2(2) 1_555 1_555 2_758 yes Co(1) C(8) C(4) 147.7(3) 1_555 1_555 2_758 yes Co(1) C(8) C(5) 132.0(2) 1_555 1_555 2_758 yes Co(1) C(8) H(1) 144.3(2) 1_555 1_555 2_758 no Co(1) C(8) H(2) 165.3(2) 1_555 1_555 2_758 no Co(1) C(8) H(3) 110.9(1) 1_555 1_555 2_758 no Co(1) C(8) H(4) 134.3(2) 1_555 1_555 2_758 no Co(1) C(8) H(7) 55.78(8) 1_555 1_555 1_555 no O(1) C(8) O(2) 123.4(4) 1_555 1_555 1_555 yes O(1) C(8) C(3) 91.5(3) 1_555 1_555 2_758 yes O(1) C(8) C(4) 120.6(4) 1_555 1_555 2_758 yes O(1) C(8) C(5) 114.8(3) 1_555 1_555 2_758 yes O(1) C(8) H(1) 87.3(3) 1_555 1_555 2_758 no O(1) C(8) H(2) 74.5(2) 1_555 1_555 2_758 no O(1) C(8) H(3) 123.9(4) 1_555 1_555 2_758 no O(1) C(8) H(4) 95.0(3) 1_555 1_555 2_758 no O(1) C(8) H(7) 38.6(2) 1_555 1_555 1_555 no O(2) C(8) C(3) 141.6(3) 1_555 1_555 2_758 yes O(2) C(8) C(4) 116.0(4) 1_555 1_555 2_758 yes O(2) C(8) C(5) 110.5(3) 1_555 1_555 2_758 yes O(2) C(8) H(1) 133.6(3) 1_555 1_555 2_758 no O(2) C(8) H(2) 161.2(3) 1_555 1_555 2_758 no O(2) C(8) H(3) 91.2(3) 1_555 1_555 2_758 no O(2) C(8) H(4) 123.6(3) 1_555 1_555 2_758 no O(2) C(8) H(7) 86.4(2) 1_555 1_555 1_555 no C(3) C(8) C(4) 33.6(2) 2_758 1_555 2_758 yes C(3) C(8) C(5) 59.6(2) 2_758 1_555 2_758 yes C(3) C(8) H(1) 20.63(10) 2_758 1_555 2_758 no C(3) C(8) H(2) 19.98(10) 2_758 1_555 2_758 no C(3) C(8) H(3) 79.9(1) 2_758 1_555 2_758 no C(3) C(8) H(4) 60.8(1) 2_758 1_555 2_758 no C(3) C(8) H(7) 121.7(2) 2_758 1_555 1_555 no C(4) C(8) C(5) 35.0(2) 2_758 1_555 2_758 yes C(4) C(8) H(1) 49.1(2) 2_758 1_555 2_758 no C(4) C(8) H(2) 46.6(2) 2_758 1_555 2_758 no C(4) C(8) H(3) 51.0(2) 2_758 1_555 2_758 no C(4) C(8) H(4) 47.9(2) 2_758 1_555 2_758 no C(4) C(8) H(7) 155.2(3) 2_758 1_555 1_555 no C(5) C(8) H(1) 79.5(1) 2_758 1_555 2_758 no C(5) C(8) H(2) 60.6(1) 2_758 1_555 2_758 no C(5) C(8) H(3) 21.08(9) 2_758 1_555 2_758 no C(5) C(8) H(4) 20.19(10) 2_758 1_555 2_758 no C(5) C(8) H(7) 149.0(2) 2_758 1_555 1_555 no H(1) C(8) H(2) 32.93(5) 2_758 1_555 2_758 no H(1) C(8) H(3) 99.0(1) 2_758 1_555 2_758 no H(1) C(8) H(4) 81.3(1) 2_758 1_555 2_758 no H(1) C(8) H(7) 108.1(1) 2_758 1_555 1_555 no H(2) C(8) H(3) 81.5(1) 2_758 1_555 2_758 no H(2) C(8) H(4) 53.76(7) 2_758 1_555 2_758 no H(2) C(8) H(7) 109.5(1) 2_758 1_555 1_555 no H(3) C(8) H(4) 33.42(5) 2_758 1_555 2_758 no H(3) C(8) H(7) 144.6(2) 2_758 1_555 1_555 no H(4) C(8) H(7) 129.2(2) 2_758 1_555 1_555 no Co(2) C(9) O(5) 91.0(2) 1_555 1_555 1_555 yes Co(2) C(9) O(6) 34.3(2) 1_555 1_555 1_555 yes Co(2) C(9) C(5) 156.7(2) 1_555 1_555 1_565 yes Co(2) C(9) C(6) 152.1(3) 1_555 1_555 1_565 yes Co(2) C(9) C(7) 140.6(2) 1_555 1_555 1_565 yes Co(2) C(9) H(3) 136.2(1) 1_555 1_555 1_565 no Co(2) C(9) H(4) 153.6(2) 1_555 1_555 1_565 no Co(2) C(9) H(5) 137.7(1) 1_555 1_555 1_565 no Co(2) C(9) H(6) 120.3(1) 1_555 1_555 1_565 no O(5) C(9) O(6) 125.3(4) 1_555 1_555 1_555 yes O(5) C(9) C(5) 94.3(3) 1_555 1_555 1_565 yes O(5) C(9) C(6) 116.3(3) 1_555 1_555 1_565 yes O(5) C(9) C(7) 97.8(3) 1_555 1_555 1_565 yes O(5) C(9) H(3) 99.8(3) 1_555 1_555 1_565 no O(5) C(9) H(4) 73.4(2) 1_555 1_555 1_565 no O(5) C(9) H(5) 76.3(2) 1_555 1_555 1_565 no O(5) C(9) H(6) 106.1(3) 1_555 1_555 1_565 no O(6) C(9) C(5) 133.9(3) 1_555 1_555 1_565 yes O(6) C(9) C(6) 118.3(3) 1_555 1_555 1_565 yes O(6) C(9) C(7) 125.1(3) 1_555 1_555 1_565 yes O(6) C(9) H(3) 118.0(3) 1_555 1_555 1_565 no O(6) C(9) H(4) 151.5(3) 1_555 1_555 1_565 no O(6) C(9) H(5) 139.3(3) 1_555 1_555 1_565 no O(6) C(9) H(6) 106.5(3) 1_555 1_555 1_565 no C(5) C(9) C(6) 35.0(2) 1_565 1_555 1_565 yes C(5) C(9) C(7) 61.0(2) 1_565 1_555 1_565 yes C(5) C(9) H(3) 20.45(9) 1_565 1_555 1_565 no C(5) C(9) H(4) 20.91(10) 1_565 1_555 1_565 no C(5) C(9) H(5) 65.6(1) 1_565 1_555 1_565 no C(5) C(9) H(6) 79.9(1) 1_565 1_555 1_565 no C(6) C(9) C(7) 36.2(2) 1_565 1_555 1_565 yes C(6) C(9) H(3) 48.5(2) 1_565 1_555 1_565 no C(6) C(9) H(4) 50.5(2) 1_565 1_555 1_565 no C(6) C(9) H(5) 52.5(2) 1_565 1_555 1_565 no C(6) C(9) H(6) 49.4(2) 1_565 1_555 1_565 no C(7) C(9) H(3) 80.0(1) 1_565 1_555 1_565 no C(7) C(9) H(4) 64.3(1) 1_565 1_555 1_565 no C(7) C(9) H(5) 21.6(1) 1_565 1_555 1_565 no C(7) C(9) H(6) 20.78(9) 1_565 1_555 1_565 no H(3) C(9) H(4) 33.51(5) 1_565 1_555 1_565 no H(3) C(9) H(5) 86.0(1) 1_565 1_555 1_565 no H(3) C(9) H(6) 97.3(1) 1_565 1_555 1_565 no H(4) C(9) H(5) 60.19(8) 1_565 1_555 1_565 no H(4) C(9) H(6) 85.1(1) 1_565 1_555 1_565 no H(5) C(9) H(6) 34.28(5) 1_565 1_555 1_565 no #------------------------------------------------------------------------------ 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 Co(1) C(1) 2.984(4) 1_555 2_757 ? Co(1) C(8) 2.984(4) 1_555 1_555 ? Co(2) C(1) 3.026(4) 1_555 1_555 ? Co(2) C(1) 3.026(4) 1_555 2_757 ? Co(2) C(9) 2.967(4) 1_555 1_555 ? Co(2) C(9) 2.967(4) 1_555 2_757 ? O(1) O(4) 2.598(5) 1_555 1_555 ? O(1) O(10) 2.901(7) 1_555 1_656 ? O(1) C(3) 2.864(5) 1_555 2_758 ? O(2) O(3) 3.000(4) 1_555 1_555 ? O(2) O(4) 2.975(4) 1_555 1_555 ? O(2) O(5) 2.990(4) 1_555 1_555 ? O(2) O(8) 3.003(4) 1_555 2_657 ? O(2) O(11) 2.849(10) 1_555 1_556 ? O(3) O(5) 2.939(4) 1_555 1_555 ? O(3) O(6) 2.809(4) 1_555 1_455 ? O(3) O(8) 2.965(4) 1_555 1_555 ? O(3) O(8) 2.923(4) 1_555 2_657 ? O(3) O(9) 2.888(6) 1_555 2_667 ? O(4) O(5) 2.907(4) 1_555 1_555 ? O(4) O(6) 3.001(4) 1_555 2_757 ? O(4) O(7) 2.750(4) 1_555 1_555 ? O(4) O(8) 2.889(4) 1_555 1_555 ? O(4) O(9) 2.983(5) 1_555 2_657 ? O(5) C(5) 2.891(5) 1_555 1_565 ? O(5) C(7) 2.918(5) 1_555 1_565 ? O(6) O(7) 2.977(4) 1_555 1_555 ? O(6) O(7) 2.898(4) 1_555 2_757 ? O(7) C(3) 2.917(5) 1_555 1_555 ? O(7) C(7) 2.998(5) 1_555 1_555 ? O(8) O(8) 2.604(5) 1_555 2_657 ? O(9) O(10) 2.739(8) 1_555 1_555 ? O(10) O(11) 2.84(1) 1_555 1_555 ? C(1) C(3) 2.532(5) 1_555 1_555 ? C(2) C(5) 2.961(5) 1_555 1_555 ? C(2) C(6) 2.561(5) 1_555 1_555 ? C(3) C(5) 2.511(6) 1_555 1_555 ? C(3) C(6) 2.964(5) 1_555 1_555 ? C(3) C(7) 2.532(5) 1_555 1_555 ? C(3) C(8) 2.543(6) 1_555 2_758 ? C(4) C(6) 2.509(5) 1_555 1_555 ? C(4) C(7) 2.930(5) 1_555 1_555 ? C(5) C(7) 2.527(6) 1_555 1_555 ? C(5) C(8) 2.509(6) 1_555 2_758 ? C(5) C(9) 2.512(6) 1_555 1_545 ? #------------------------------------------------------------------------------