#------------------------------------------------------------------------------ #$Date: 2019-03-21 02:50:54 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214242 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232523.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7232523 loop_ _publ_author_name 'Bennour, Ines' 'Cioran, Ana M.' 'Teixidor, Francesc' 'Vinas, Clara' _publ_section_title ; 3,2,1 and Stop! An innovative, straightforward and clean route for the flash synthesis of metallacarboranes ; _journal_name_full 'Green Chemistry' _journal_paper_doi 10.1039/C8GC03943G _journal_year 2019 _chemical_formula_moiety 'C4 H22 B18 Co, C3 H10 N' _chemical_formula_sum 'C7 H32 B18 Co N' _chemical_formula_weight 383.84 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2018-12-03 deposited with the CCDC. 2019-03-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.63(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.130(11) _cell_length_b 10.446(10) _cell_length_c 11.101(9) _cell_measurement_reflns_used 94 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 23.8104 _cell_measurement_theta_min 3.2168 _cell_volume 1014.4(18) _computing_cell_refinement 'APEX3 v2017.3-0 (Bruker AXS)' _computing_data_collection 'Bruker Instrument Service vV6.2.6' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 833)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector CMOS _diffrn_detector_type 'PHOTON II' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST ECO' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'doubly curved silicon crystal Bruker Triumph' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_unetI/netI 0.0152 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 24871 _diffrn_reflns_theta_full 24.14 _diffrn_reflns_theta_max 24.14 _diffrn_reflns_theta_min 3.83 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Ceramic x-ray tube' _exptl_absorpt_coefficient_mu 0.838 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.257 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 396 _exptl_crystal_size_max 0.340 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.142 _refine_diff_density_min -0.776 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 856 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.154 _refine_ls_R_factor_all 0.0694 _refine_ls_R_factor_gt 0.0676 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+5.6143P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1723 _refine_ls_wR_factor_ref 0.1741 _reflns_number_gt 828 _reflns_number_total 856 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8gc03943g2.cif _cod_data_source_block ib_cation_cosan_2on _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-Scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_cell_volume 1014.4(17) _cod_database_code 7232523 _shelx_res_file ; TITL ib_cation_cosan_2on_0m_a.res in C2/m ib_cation_cosan_2on_0m_a.res created by SHELXL-2016/6 at 12:33:10 on 05-Nov-2018 REM Old TITL Integration of ib_cation_cosan_2on REM SHELXT solution in C2/m REM R1 0.201, Rweak 0.036, Alpha 0.066, Orientation as input REM Formula found by SHELXT: C12 B18 Co CELL 0.71076 9.1302 10.4458 11.1007 90.000 106.633 90.000 ZERR 2.000 0.0106 0.0103 0.0086 0.000 0.041 0.000 LATT 7 SYMM -X, Y, -Z SFAC C H B CO n UNIT 14 64 36 2 2 TEMP -173.170 SIZE 0.040 0.250 0.340 L.S. 10 BOND $H conf acta LIST 6 FMAP 2 PLAN 20 omit 1 1 0 omit -1 1 1 omit -2 0 1 WGHT 0.075600 5.614300 FVAR 0.65271 CO2 4 0.500000 0.500000 0.000000 10.25000 0.06295 0.04341 = 0.01812 0.00000 -0.00055 0.00000 C1 1 0.511055 0.369042 0.141636 11.00000 0.07388 0.07373 = 0.02787 0.01095 0.00129 0.00157 AFIX 153 H1 2 0.557636 0.276023 0.118392 11.00000 -1.20000 AFIX 0 B6 3 0.333110 0.418269 0.065549 11.00000 0.06044 0.05185 = 0.02399 0.00363 -0.00160 -0.00687 AFIX 153 H6 2 0.254817 0.360542 -0.011381 11.00000 -1.20000 AFIX 0 B3 3 0.629383 0.500000 0.187743 10.50000 0.06692 0.05349 = 0.01958 0.00000 0.00171 0.00000 AFIX 153 H3 2 0.754699 0.500001 0.196595 10.50000 -1.20000 AFIX 0 B5 3 0.371163 0.364083 0.220112 11.00000 0.06975 0.08103 = 0.02612 0.01358 -0.00453 -0.01711 AFIX 153 H5 2 0.322961 0.272911 0.245862 11.00000 -1.20000 AFIX 0 B4 3 0.557126 0.415636 0.297997 11.00000 0.06027 0.07121 = 0.02093 0.00591 -0.00013 -0.00316 AFIX 153 H4 2 0.634003 0.358598 0.376332 11.00000 -1.20000 AFIX 0 H3S 2 -0.055929 0.416105 0.628691 11.00000 -1.20000 H4S 2 -0.068675 0.330959 0.497995 11.00000 -1.20000 N15 5 0.056627 0.500000 0.539258 10.25000 0.04043 0.04757 = 0.03559 0.00000 0.00879 0.00000 C14 1 -0.042324 0.383543 0.536990 10.50000 0.06759 0.04168 = 0.03666 -0.00630 0.01205 -0.00532 C13 1 0.052712 0.500000 0.382651 10.25000 0.08275 0.05387 = 0.06121 0.00000 0.04589 0.00000 AFIX 3 H13 2 0.151333 0.500000 0.440837 10.25000 -1.20000 AFIX 0 B10 3 0.256782 0.500000 0.171613 10.50000 0.06250 0.09784 = 0.02662 0.00000 0.00011 0.00000 AFIX 153 H10 2 0.131921 0.500000 0.164517 10.50000 -1.20000 AFIX 0 B9 3 0.399361 0.500000 0.317399 10.50000 0.05669 0.10493 = 0.02300 0.00000 -0.00275 0.00000 AFIX 153 H9 2 0.370884 0.500001 0.409062 10.50000 -1.20000 AFIX 0 H1S 2 0.129889 0.500000 0.591041 10.25000 -1.20000 HKLF 4 REM ib_cation_cosan_2on_0m_a.res in C2/m REM R1 = 0.0676 for 828 Fo > 4sig(Fo) and 0.0694 for all 856 data REM 88 parameters refined using 0 restraints END WGHT 0.0753 5.5914 REM Highest difference peak 1.142, deepest hole -0.776, 1-sigma level 0.092 Q1 1 0.5751 0.5642 0.0032 11.00000 0.05 1.14 Q2 1 0.7922 0.5000 0.2180 10.50000 0.05 0.97 Q3 1 0.0654 0.5000 0.1461 10.50000 0.05 0.45 Q4 1 0.3717 0.5000 0.0613 10.50000 0.05 0.35 Q5 1 0.3237 0.3790 0.0203 11.00000 0.05 0.31 Q6 1 0.0593 0.3719 0.6006 11.00000 0.05 0.31 Q7 1 0.3032 0.4205 0.0980 11.00000 0.05 0.30 Q8 1 0.2807 0.4174 0.0644 11.00000 0.05 0.29 Q9 1 0.6180 0.5000 0.2916 10.50000 0.05 0.27 Q10 1 0.5764 0.5598 0.1417 11.00000 0.05 0.27 Q11 1 0.3935 0.3957 0.1025 11.00000 0.05 0.25 Q12 1 0.2782 0.5000 0.0614 10.50000 0.05 0.25 Q13 1 -0.1522 0.3782 0.5800 11.00000 0.05 0.24 Q14 1 0.4492 0.4333 0.2957 11.00000 0.05 0.24 Q15 1 0.5181 0.2042 0.1276 11.00000 0.05 0.23 Q16 1 0.4503 0.3901 0.2379 11.00000 0.05 0.20 Q17 1 0.6430 0.3410 0.3292 11.00000 0.05 0.20 Q18 1 0.3932 0.2481 0.2262 11.00000 0.05 0.16 Q19 1 -0.0793 0.4396 0.5583 11.00000 0.05 0.15 Q20 1 0.3924 0.3186 0.1829 11.00000 0.05 0.15 ; _shelx_res_checksum 82335 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy Co Co2 0.5 0.5 0 0.0440(5) Uani d T P S 1 C C1 0.5111(6) 0.3690(6) 0.1416(4) 0.0613(15) Uani d . . . 1 H H1 0.557636 0.276023 0.118392 0.074 Uiso calc U . R 1 B B6 0.3331(6) 0.4183(5) 0.0655(4) 0.0483(14) Uani d . . . 1 H H6 0.254817 0.360542 -0.011381 0.058 Uiso calc U . R 1 B B3 0.6294(10) 0.5 0.1877(6) 0.0489(19) Uani d T P S 1 H H3 0.754699 0.500001 0.196595 0.059 Uiso calc U P R 1 B B5 0.3712(7) 0.3641(7) 0.2201(5) 0.0628(18) Uani d . . . 1 H H5 0.322961 0.272911 0.245862 0.075 Uiso calc U . R 1 B B4 0.5571(7) 0.4156(6) 0.2980(5) 0.0532(15) Uani d . . . 1 H H4 0.634003 0.358598 0.376332 0.064 Uiso calc U . R 1 H H3S -0.056(6) 0.416(5) 0.629(5) 0.064 Uiso d U . . 1 H H4S -0.069(6) 0.331(6) 0.498(6) 0.064 Uiso d U . . 1 N N15 0.0566(12) 0.5 0.5393(10) 0.042(2) Uani d T P S 0.5 C C14 -0.0423(13) 0.3835(10) 0.5370(9) 0.049(2) Uani d . P . 0.5 C C13 0.053(2) 0.5 0.3827(17) 0.061(4) Uani d T P S 0.5 H H13 0.151333 0.5 0.440837 0.073 Uiso d U P R 0.5 B B10 0.2568(11) 0.5 0.1716(7) 0.065(3) Uani d T P S 1 H H10 0.131921 0.5 0.164517 0.078 Uiso calc U P R 1 B B9 0.3994(10) 0.5 0.3174(7) 0.064(3) Uani d T P S 1 H H9 0.370884 0.500001 0.409062 0.077 Uiso calc U P R 1 H H1S 0.13(2) 0.5 0.591(18) 0.077 Uiso d U P S 0.5 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 Co2 0.0629(9) 0.0434(8) 0.0181(7) 0 -0.0006(5) 0 C1 0.074(3) 0.074(4) 0.028(2) 0.002(3) 0.001(2) 0.011(2) B6 0.060(3) 0.052(3) 0.024(2) -0.007(3) -0.002(2) 0.004(2) B3 0.067(5) 0.053(5) 0.020(3) 0 0.002(3) 0 B5 0.070(4) 0.081(5) 0.026(3) -0.017(3) -0.005(2) 0.014(3) B4 0.060(3) 0.071(4) 0.021(2) -0.003(3) 0.000(2) 0.006(2) N15 0.040(6) 0.048(6) 0.036(6) 0 0.009(4) 0 C14 0.068(6) 0.042(6) 0.037(5) -0.005(5) 0.012(4) -0.006(4) C13 0.083(11) 0.054(9) 0.061(10) 0 0.046(9) 0 B10 0.062(5) 0.098(7) 0.027(4) 0 0.000(4) 0 B9 0.057(5) 0.105(8) 0.023(4) 0 -0.003(3) 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle B6 Co2 B6 5_665 6_565 130.9(3) B6 Co2 B6 5_665 2_655 49.1(3) B6 Co2 B6 6_565 2_655 180.0 B6 Co2 B6 5_665 . 180.0(2) B6 Co2 B6 6_565 . 49.1(3) B6 Co2 B6 2_655 . 130.9(3) B6 Co2 C1 5_665 6_565 96.6(2) B6 Co2 C1 6_565 6_565 48.2(2) B6 Co2 C1 2_655 6_565 131.8(2) B6 Co2 C1 . 6_565 83.4(2) B6 Co2 C1 5_665 2_655 83.4(2) B6 Co2 C1 6_565 2_655 131.8(2) B6 Co2 C1 2_655 2_655 48.2(2) B6 Co2 C1 . 2_655 96.6(2) C1 Co2 C1 6_565 2_655 180.0 B6 Co2 C1 5_665 5_665 48.2(2) B6 Co2 C1 6_565 5_665 96.6(2) B6 Co2 C1 2_655 5_665 83.4(2) B6 Co2 C1 . 5_665 131.8(2) C1 Co2 C1 6_565 5_665 97.0(3) C1 Co2 C1 2_655 5_665 83.0(3) B6 Co2 C1 5_665 . 131.8(2) B6 Co2 C1 6_565 . 83.4(2) B6 Co2 C1 2_655 . 96.6(2) B6 Co2 C1 . . 48.2(2) C1 Co2 C1 6_565 . 83.0(3) C1 Co2 C1 2_655 . 97.0(3) C1 Co2 C1 5_665 . 180.0 B6 Co2 B3 5_665 5_665 84.9(3) B6 Co2 B3 6_565 5_665 95.1(3) B6 Co2 B3 2_655 5_665 84.9(3) B6 Co2 B3 . 5_665 95.1(3) C1 Co2 B3 6_565 5_665 130.75(19) C1 Co2 B3 2_655 5_665 49.25(19) C1 Co2 B3 5_665 5_665 49.25(19) C1 Co2 B3 . 5_665 130.75(19) B6 Co2 B3 5_665 . 95.1(3) B6 Co2 B3 6_565 . 84.9(3) B6 Co2 B3 2_655 . 95.1(3) B6 Co2 B3 . . 84.9(3) C1 Co2 B3 6_565 . 49.25(19) C1 Co2 B3 2_655 . 130.75(19) C1 Co2 B3 5_665 . 130.75(19) C1 Co2 B3 . . 49.25(19) B3 Co2 B3 5_665 . 180.0 B6 C1 B3 . . 109.8(4) B6 C1 B4 . . 109.8(4) B3 C1 B4 . . 61.9(4) B6 C1 B5 . . 61.2(3) B3 C1 B5 . . 111.2(5) B4 C1 B5 . . 60.7(3) B6 C1 Co2 . . 65.5(3) B3 C1 Co2 . . 65.9(3) B4 C1 Co2 . . 121.4(4) B5 C1 Co2 . . 121.2(4) B6 C1 H1 . . 121.7 B3 C1 H1 . . 120.6 B4 C1 H1 . . 118.3 B5 C1 H1 . . 118.1 Co2 C1 H1 . . 109.8 C1 B6 B6 . 6_565 107.8(3) C1 B6 B5 . . 61.0(3) B6 B6 B5 6_565 . 108.9(3) C1 B6 B10 . . 108.9(4) B6 B6 B10 6_565 . 60.8(2) B5 B6 B10 . . 60.2(4) C1 B6 Co2 . . 66.2(3) B6 B6 Co2 6_565 . 65.43(17) B5 B6 Co2 . . 121.6(3) B10 B6 Co2 . . 120.9(4) C1 B6 H6 . . 122.1 B6 B6 H6 6_565 . 122.6 B5 B6 H6 . . 118.6 B10 B6 H6 . . 119.0 Co2 B6 H6 . . 109.3 C1 B3 C1 . 6_565 104.7(6) C1 B3 B4 . 6_565 105.8(5) C1 B3 B4 6_565 6_565 59.2(3) C1 B3 B4 . . 59.2(3) C1 B3 B4 6_565 . 105.8(5) B4 B3 B4 6_565 . 59.3(5) C1 B3 Co2 . . 64.9(3) C1 B3 Co2 6_565 . 64.9(3) B4 B3 Co2 6_565 . 118.2(4) B4 B3 Co2 . . 118.2(4) C1 B3 H3 . . 124.2 C1 B3 H3 6_565 . 124.2 B4 B3 H3 6_565 . 120.6 B4 B3 H3 . . 120.6 Co2 B3 H3 . . 111.1 C1 B5 B6 . . 57.7(3) C1 B5 B10 . . 106.3(5) B6 B5 B10 . . 60.1(4) C1 B5 B4 . . 59.5(3) B6 B5 B4 . . 106.1(4) B10 B5 B4 . . 108.1(5) C1 B5 B9 . . 106.5(5) B6 B5 B9 . . 107.2(5) B10 B5 B9 . . 60.3(4) B4 B5 B9 . . 59.9(4) C1 B5 H5 . . 123.5 B6 B5 H5 . . 123.0 B10 B5 H5 . . 121.6 B4 B5 H5 . . 122.0 B9 B5 H5 . . 122.0 C1 B4 B9 . . 106.9(4) C1 B4 B5 . . 59.8(3) B9 B4 B5 . . 60.1(4) C1 B4 B4 . 6_565 106.3(3) B9 B4 B4 . 6_565 59.8(3) B5 B4 B4 . 6_565 107.9(3) C1 B4 B3 . . 58.8(3) B9 B4 B3 . . 108.3(5) B5 B4 B3 . . 108.0(4) B4 B4 B3 6_565 . 60.3(2) C1 B4 H4 . . 123.1 B9 B4 H4 . . 121.7 B5 B4 H4 . . 121.5 B4 B4 H4 6_565 . 122.1 B3 B4 H4 . . 121.6 N15 N15 C14 5_566 2_556 69.5(7) N15 N15 C14 5_566 5_566 69.5(7) C14 N15 C14 2_556 5_566 112.1(10) N15 N15 C13 5_566 5_566 80.5(13) C14 N15 C13 2_556 5_566 111.7(7) C14 N15 C13 5_566 5_566 111.7(7) N15 N15 C14 5_566 6_565 65.3(7) C14 N15 C14 2_556 6_565 134.8(8) C14 N15 C14 5_566 6_565 50.8(8) C13 N15 C14 5_566 6_565 61.0(6) N15 N15 C14 5_566 . 65.3(7) C14 N15 C14 2_556 . 50.8(9) C14 N15 C14 5_566 . 134.8(8) C13 N15 C14 5_566 . 61.0(6) C14 N15 C14 6_565 . 107.2(11) N15 N15 C13 5_566 . 58.7(11) C14 N15 C13 2_556 . 56.4(5) C14 N15 C13 5_566 . 56.4(5) C13 N15 C13 5_566 . 139.2(8) C14 N15 C13 6_565 . 98.2(7) C14 N15 C13 . . 98.2(7) N15 N15 H1S 5_566 . 179.(10) C14 N15 H1S 2_556 . 111.(7) C14 N15 H1S 5_566 . 111.(7) C13 N15 H1S 5_566 . 99.(10) C14 N15 H1S 6_565 . 114.(7) C14 N15 H1S . . 114.(7) C13 N15 H1S . . 122.(10) C14 C14 N15 2_556 5_566 66.4(6) C14 C14 N15 2_556 . 62.8(7) N15 C14 N15 5_566 . 45.2(8) C14 C14 C13 2_556 5_566 121.7(8) N15 C14 C13 5_566 5_566 70.5(7) N15 C14 C13 . 5_566 59.1(7) C14 C14 H3S 2_556 . 146.(3) N15 C14 H3S 5_566 . 105.(3) N15 C14 H3S . . 88.(3) C13 C14 H3S 5_566 . 35.(3) C14 C14 H4S 2_556 . 76.(5) N15 C14 H4S 5_566 . 110.(5) N15 C14 H4S . . 138.(6) C13 C14 H4S 5_566 . 157.(5) H3S C14 H4S . . 134.(7) N15 C13 C14 5_566 5_566 59.9(7) N15 C13 C14 5_566 2_556 59.9(7) C14 C13 C14 5_566 2_556 105.6(12) N15 C13 N15 5_566 . 40.8(8) C14 C13 N15 5_566 . 53.1(6) C14 C13 N15 2_556 . 53.1(6) N15 C13 H13 5_566 . 105.5 C14 C13 H13 5_566 . 78.9 C14 C13 H13 2_556 . 78.9 N15 C13 H13 . . 64.6 N15 C13 H3S 5_566 5_566 98.(4) C14 C13 H3S 5_566 5_566 46.(4) C14 C13 H3S 2_556 5_566 152.(5) N15 C13 H3S . 5_566 99.(4) H13 C13 H3S . 5_566 91.9 N15 C13 H3S 5_566 2_556 98.(4) C14 C13 H3S 5_566 2_556 152.(5) C14 C13 H3S 2_556 2_556 46.(4) N15 C13 H3S . 2_556 99.(4) H13 C13 H3S . 2_556 91.9 H3S C13 H3S 5_566 2_556 162.(8) B6 B10 B6 . 6_565 58.3(5) B6 B10 B5 . . 59.7(3) B6 B10 B5 6_565 . 106.5(6) B6 B10 B5 . 6_565 106.5(6) B6 B10 B5 6_565 6_565 59.7(3) B5 B10 B5 . 6_565 108.1(6) B6 B10 B9 . . 106.6(6) B6 B10 B9 6_565 . 106.6(6) B5 B10 B9 . . 60.0(3) B5 B10 B9 6_565 . 60.0(3) B6 B10 H10 . . 123.0 B6 B10 H10 6_565 . 123.0 B5 B10 H10 . . 121.8 B5 B10 H10 6_565 . 121.8 B9 B10 H10 . . 122.3 B4 B9 B4 6_565 . 60.3(5) B4 B9 B5 6_565 . 108.1(6) B4 B9 B5 . . 60.0(3) B4 B9 B5 6_565 6_565 60.0(3) B4 B9 B5 . 6_565 108.1(6) B5 B9 B5 . 6_565 107.8(6) B4 B9 B10 6_565 . 107.7(5) B4 B9 B10 . . 107.7(5) B5 B9 B10 . . 59.7(3) B5 B9 B10 6_565 . 59.7(3) B4 B9 H9 6_565 . 121.6 B4 B9 H9 . . 121.6 B5 B9 H9 . . 121.8 B5 B9 H9 6_565 . 121.8 B10 B9 H9 . . 122.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Co2 B6 5_665 2.053(6) Co2 B6 6_565 2.053(6) Co2 B6 2_655 2.053(6) Co2 B6 . 2.053(6) Co2 C1 6_565 2.065(5) Co2 C1 2_655 2.065(5) Co2 C1 5_665 2.065(5) Co2 C1 . 2.065(5) Co2 B3 5_665 2.081(7) Co2 B3 . 2.081(7) C1 B6 . 1.683(8) C1 B3 . 1.727(8) C1 B4 . 1.735(7) C1 B5 . 1.741(9) C1 H1 . 1.12 B6 B6 6_565 1.707(12) B6 B5 . 1.745(7) B6 B10 . 1.752(10) B6 H6 . 1.12 B3 B4 6_565 1.781(9) B3 B4 . 1.781(9) B3 H3 . 1.12 B5 B10 . 1.753(9) B5 B4 . 1.755(8) B5 B9 . 1.758(9) B5 H5 . 1.12 B4 B9 . 1.754(10) B4 B4 6_565 1.762(14) B4 H4 . 1.12 N15 N15 5_566 1.15(2) N15 C14 2_556 1.466(12) N15 C14 5_566 1.466(12) N15 C13 5_566 1.498(18) N15 C14 6_565 1.511(12) N15 C14 . 1.511(12) N15 C13 . 1.729(19) N15 H1S . 0.75(18) C14 C14 2_556 1.28(2) C14 C13 5_566 1.527(14) C14 H3S . 1.11(6) C14 H4S . 0.70(6) C13 H13 . 0.9461 B10 B9 . 1.763(11) B10 H10 . 1.12 B9 H9 . 1.12 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_4 _geom_torsion B3 C1 B6 B6 . 6_565 -1.7(4) B4 C1 B6 B6 . 6_565 64.6(4) B5 C1 B6 B6 . 6_565 102.2(3) Co2 C1 B6 B6 . 6_565 -51.79(15) B3 C1 B6 B5 . . -103.9(5) B4 C1 B6 B5 . . -37.6(4) Co2 C1 B6 B5 . . -154.0(4) B3 C1 B6 B10 . . -66.2(5) B4 C1 B6 B10 . . 0.1(6) B5 C1 B6 B10 . . 37.8(4) Co2 C1 B6 B10 . . -116.3(4) B3 C1 B6 Co2 . . 50.1(4) B4 C1 B6 Co2 . . 116.4(4) B5 C1 B6 Co2 . . 154.0(4) B6 C1 B3 C1 . 6_565 2.7(7) B4 C1 B3 C1 . 6_565 -99.8(5) B5 C1 B3 C1 . 6_565 -63.2(5) Co2 C1 B3 C1 . 6_565 52.6(4) B6 C1 B3 B4 . 6_565 64.3(5) B4 C1 B3 B4 . 6_565 -38.2(4) B5 C1 B3 B4 . 6_565 -1.6(5) Co2 C1 B3 B4 . 6_565 114.2(4) B6 C1 B3 B4 . . 102.5(5) B5 C1 B3 B4 . . 36.6(4) Co2 C1 B3 B4 . . 152.4(4) B6 C1 B3 Co2 . . -49.9(3) B4 C1 B3 Co2 . . -152.4(4) B5 C1 B3 Co2 . . -115.8(4) B3 C1 B5 B6 . . 101.6(5) B4 C1 B5 B6 . . 138.8(5) Co2 C1 B5 B6 . . 27.8(4) B6 C1 B5 B10 . . -37.1(4) B3 C1 B5 B10 . . 64.6(5) B4 C1 B5 B10 . . 101.7(5) Co2 C1 B5 B10 . . -9.3(6) B6 C1 B5 B4 . . -138.8(5) B3 C1 B5 B4 . . -37.2(4) Co2 C1 B5 B4 . . -111.0(5) B6 C1 B5 B9 . . -100.2(5) B3 C1 B5 B9 . . 1.4(5) B4 C1 B5 B9 . . 38.6(4) Co2 C1 B5 B9 . . -72.4(5) B6 B6 B5 C1 6_565 . -100.3(3) B10 B6 B5 C1 . . -138.1(5) Co2 B6 B5 C1 . . -28.1(4) C1 B6 B5 B10 . . 138.1(5) B6 B6 B5 B10 6_565 . 37.8(4) Co2 B6 B5 B10 . . 110.0(5) C1 B6 B5 B4 . . 36.2(4) B6 B6 B5 B4 6_565 . -64.1(5) B10 B6 B5 B4 . . -101.9(6) Co2 B6 B5 B4 . . 8.1(7) C1 B6 B5 B9 . . 99.0(5) B6 B6 B5 B9 6_565 . -1.3(5) B10 B6 B5 B9 . . -39.1(5) Co2 B6 B5 B9 . . 70.9(6) B6 C1 B4 B9 . . -0.9(6) B3 C1 B4 B9 . . 101.5(5) B5 C1 B4 B9 . . -38.8(4) Co2 C1 B4 B9 . . 71.9(5) B6 C1 B4 B5 . . 37.9(4) B3 C1 B4 B5 . . 140.3(5) Co2 C1 B4 B5 . . 110.7(5) B6 C1 B4 B4 . 6_565 -63.6(4) B3 C1 B4 B4 . 6_565 38.8(3) B5 C1 B4 B4 . 6_565 -101.5(3) Co2 C1 B4 B4 . 6_565 9.1(4) B6 C1 B4 B3 . . -102.5(5) B5 C1 B4 B3 . . -140.3(5) Co2 C1 B4 B3 . . -29.7(4) B6 B5 B4 C1 . . -35.4(4) B10 B5 B4 C1 . . -98.6(5) B9 B5 B4 C1 . . -136.3(5) C1 B5 B4 B9 . . 136.3(5) B6 B5 B4 B9 . . 100.8(5) B10 B5 B4 B9 . . 37.6(5) C1 B5 B4 B4 . 6_565 98.8(3) B6 B5 B4 B4 . 6_565 63.4(4) B10 B5 B4 B4 . 6_565 0.2(5) B9 B5 B4 B4 . 6_565 -37.4(3) C1 B5 B4 B3 . . 35.1(4) B6 B5 B4 B3 . . -0.4(6) B10 B5 B4 B3 . . -63.6(6) B9 B5 B4 B3 . . -101.2(5) C1 B3 B4 C1 6_565 . 98.0(5) B4 B3 B4 C1 6_565 . 136.2(4) Co2 B3 B4 C1 . . 28.4(3) C1 B3 B4 B9 . . -99.1(4) C1 B3 B4 B9 6_565 . -1.1(5) B4 B3 B4 B9 6_565 . 37.1(5) Co2 B3 B4 B9 . . -70.7(5) C1 B3 B4 B5 . . -35.5(4) C1 B3 B4 B5 6_565 . 62.5(5) B4 B3 B4 B5 6_565 . 100.7(4) Co2 B3 B4 B5 . . -7.1(6) C1 B3 B4 B4 . 6_565 -136.2(4) C1 B3 B4 B4 6_565 6_565 -38.2(2) Co2 B3 B4 B4 . 6_565 -107.8(4) N15 N15 C14 C14 5_566 2_556 82.9(12) C14 N15 C14 C14 5_566 2_556 82.9(12) C13 N15 C14 C14 5_566 2_556 175.5(13) C14 N15 C14 C14 6_565 2_556 134.3(9) C13 N15 C14 C14 . 2_556 33.0(10) C14 N15 C14 N15 2_556 5_566 -82.9(12) C14 N15 C14 N15 5_566 5_566 -0.003(3) C13 N15 C14 N15 5_566 5_566 92.7(12) C14 N15 C14 N15 6_565 5_566 51.4(9) C13 N15 C14 N15 . 5_566 -49.9(10) N15 N15 C14 C13 5_566 5_566 -92.7(12) C14 N15 C14 C13 2_556 5_566 -175.5(13) C14 N15 C14 C13 5_566 5_566 -92.7(12) C14 N15 C14 C13 6_565 5_566 -41.3(11) C13 N15 C14 C13 . 5_566 -142.6(7) C14 N15 C13 N15 2_556 5_566 84.9(7) C14 N15 C13 N15 5_566 5_566 -84.9(7) C13 N15 C13 N15 5_566 5_566 0.0000(10) C14 N15 C13 N15 6_565 5_566 -54.4(6) C14 N15 C13 N15 . 5_566 54.4(6) N15 N15 C13 C14 5_566 5_566 84.9(7) C14 N15 C13 C14 2_556 5_566 169.8(14) C13 N15 C13 C14 5_566 5_566 84.9(7) C14 N15 C13 C14 6_565 5_566 30.5(10) C14 N15 C13 C14 . 5_566 139.3(8) N15 N15 C13 C14 5_566 2_556 -84.9(7) C14 N15 C13 C14 5_566 2_556 -169.8(14) C13 N15 C13 C14 5_566 2_556 -84.9(7) C14 N15 C13 C14 6_565 2_556 -139.3(8) C14 N15 C13 C14 . 2_556 -30.5(10) C1 B6 B10 B6 . 6_565 100.3(4) B5 B6 B10 B6 . 6_565 138.4(4) Co2 B6 B10 B6 . 6_565 27.2(5) C1 B6 B10 B5 . . -38.1(4) B6 B6 B10 B5 6_565 . -138.4(4) Co2 B6 B10 B5 . . -111.2(4) C1 B6 B10 B5 . 6_565 63.6(5) B6 B6 B10 B5 6_565 6_565 -36.7(3) B5 B6 B10 B5 . 6_565 101.7(6) Co2 B6 B10 B5 . 6_565 -9.5(6) C1 B6 B10 B9 . . 0.7(5) B6 B6 B10 B9 6_565 . -99.6(4) B5 B6 B10 B9 . . 38.8(4) Co2 B6 B10 B9 . . -72.3(4) C1 B5 B10 B6 . . 36.0(4) B4 B5 B10 B6 . . 98.6(4) B9 B5 B10 B6 . . 136.0(5) C1 B5 B10 B6 . 6_565 -0.1(6) B6 B5 B10 B6 . 6_565 -36.1(4) B4 B5 B10 B6 . 6_565 62.5(5) B9 B5 B10 B6 . 6_565 99.9(5) C1 B5 B10 B5 . 6_565 -62.9(6) B6 B5 B10 B5 . 6_565 -98.9(6) B4 B5 B10 B5 . 6_565 -0.4(8) B9 B5 B10 B5 . 6_565 37.1(6) C1 B5 B10 B9 . . -100.0(5) B6 B5 B10 B9 . . -136.0(5) B4 B5 B10 B9 . . -37.5(5) C1 B4 B9 B4 . 6_565 -99.3(4) B5 B4 B9 B4 . 6_565 -138.0(4) B3 B4 B9 B4 . 6_565 -37.3(4) C1 B4 B9 B5 . . 38.7(4) B4 B4 B9 B5 6_565 . 138.0(4) B3 B4 B9 B5 . . 100.7(4) C1 B4 B9 B5 . 6_565 -61.8(5) B5 B4 B9 B5 . 6_565 -100.4(6) B4 B4 B9 B5 6_565 6_565 37.6(3) B3 B4 B9 B5 . 6_565 0.3(6) C1 B4 B9 B10 . . 1.4(5) B5 B4 B9 B10 . . -37.3(4) B4 B4 B9 B10 6_565 . 100.7(4) B3 B4 B9 B10 . . 63.4(5) C1 B5 B9 B4 . 6_565 -0.7(5) B6 B5 B9 B4 . 6_565 -61.3(6) B10 B5 B9 B4 . 6_565 -100.3(5) B4 B5 B9 B4 . 6_565 37.7(4) C1 B5 B9 B4 . . -38.4(4) B6 B5 B9 B4 . . -99.0(4) B10 B5 B9 B4 . . -138.0(5) C1 B5 B9 B5 . 6_565 62.7(7) B6 B5 B9 B5 . 6_565 2.1(8) B10 B5 B9 B5 . 6_565 -36.9(6) B4 B5 B9 B5 . 6_565 101.1(6) C1 B5 B9 B10 . . 99.6(5) B6 B5 B9 B10 . . 39.0(5) B4 B5 B9 B10 . . 138.0(5) B6 B10 B9 B4 . 6_565 62.4(4) B6 B10 B9 B4 6_565 6_565 1.3(5) B5 B10 B9 B4 . 6_565 101.1(5) B5 B10 B9 B4 6_565 6_565 -37.4(4) B6 B10 B9 B4 . . -1.3(5) B6 B10 B9 B4 6_565 . -62.4(4) B5 B10 B9 B4 . . 37.4(4) B5 B10 B9 B4 6_565 . -101.1(5) B6 B10 B9 B5 . . -38.7(4) B6 B10 B9 B5 6_565 . -99.8(5) B5 B10 B9 B5 6_565 . -138.5(7) B6 B10 B9 B5 . 6_565 99.8(5) B6 B10 B9 B5 6_565 6_565 38.7(4) B5 B10 B9 B5 . 6_565 138.5(7)