# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- _cell_length_a 11.3094(4) _cell_length_b 10.2265(5) _cell_length_c 16.5844(5) _cell_angle_alpha 90 _cell_angle_beta 96.293(3) _cell_angle_gamma 90 _cell_volume 1906.52(13) _cell_measurement_reflns_used 2672 _cell_measurement_theta_min 2.6860 _cell_measurement_theta_max 26.1310 _cell_oxdiff_length_a 11.3055(8) _cell_oxdiff_length_b 10.2245(7) _cell_oxdiff_length_c 16.5935(9) _cell_oxdiff_angle_alpha 89.986(5) _cell_oxdiff_angle_beta 96.299(5) _cell_oxdiff_angle_gamma 90.018(6) _cell_oxdiff_volume 1906.5(2) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z x,-y,z+1/2 -x,y,-z+1/2 x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956 12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C18 H20 Au B F4 N4' _chemical_formula_moiety 'C18 H20 Au N4, B F4' _chemical_compound_source ? _chemical_formula_weight 576.16 _cell_measurement_temperature 175 _exptl_crystal_description prism _exptl_crystal_colour 'yellow transparent' _exptl_crystal_size_min 0.100 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_max 0.200 _exptl_absorpt_correction_T_min 0.37462 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 7.765 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_detector_area_resol_mean 16.0143 _diffrn_measurement_device Area _diffrn_radiation_wavelength 0.71073 #montpellier_reflns_maxres is minimum d (highest resolution) #where <= 2.0 #(Z. Dauter, Acta Cryst. D55, 1703-1717, 1999) _montpellier_reflns_maxres 0.73 _montpellier_reflns_completeness_maxres 91.10 _montpellier_reflns_redundancy_maxres 4.46 #montpellier_diffrn_reflns_class_completeness_shell is completeness in shell #montpellier_diffrn_class_reflns_cumul_completeness is cumulative #completeness to resolution of shell #Note: completeness percentage takes into account the fact whether #group is centrosymmetric or not loop_ _montpellier_diffrn_reflns_class_number _montpellier_diffrn_reflns_class_d_res_high _montpellier_diffrn_reflns_class_d_res_low _montpellier_diffrn_reflns_class_redundancy _montpellier_diffrn_reflns_class_av_I/uI _diffrn_reflns_class_av_R_eq _montpellier_diffrn_reflns_class_completeness_shell _montpellier_diffrn_reflns_class_cumul_completeness 0 100.0 1.65 7.9 59.48 0.026 99.6 99.60 1 1.64 1.30 6.5 31.66 0.034 100.0 99.80 2 1.30 1.13 5.8 21.85 0.049 100.0 99.87 3 1.13 1.02 4.7 14.69 0.063 100.0 99.90 4 1.02 0.95 4.4 10.32 0.080 100.0 99.92 5 0.95 0.89 4.1 8.45 0.109 100.0 99.93 6 0.89 0.84 3.7 7.02 0.135 100.0 99.94 7 0.84 0.81 3.6 5.32 0.183 100.0 99.95 8 0.81 0.78 2.6 4.37 0.194 96.9 99.60 9 0.78 0.73 1.4 2.42 0.227 52.2 91.10 #End reflection statistics _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_orient_matrix_UB_11 0.0595957000 _diffrn_orient_matrix_UB_12 -0.0204963000 _diffrn_orient_matrix_UB_13 0.0106689000 _diffrn_orient_matrix_UB_21 0.0207971000 _diffrn_orient_matrix_UB_22 0.0585095000 _diffrn_orient_matrix_UB_23 -0.0166033000 _diffrn_orient_matrix_UB_31 0.0001911000 _diffrn_orient_matrix_UB_32 0.0311304000 _diffrn_orient_matrix_UB_33 0.0382093000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 42.00 83.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - 15.4892 179.0000 -30.0000 41 #__ type_ start__ end____ width___ exp.time_ 2 omega -54.00 77.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - 15.4892 0.0000 -120.0000 131 #__ type_ start__ end____ width___ exp.time_ 3 omega -21.00 8.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - -16.4267 -99.0000 -60.0000 29 #__ type_ start__ end____ width___ exp.time_ 4 omega -25.00 4.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - 15.4892 -99.0000 30.0000 29 #__ type_ start__ end____ width___ exp.time_ 5 omega -1.00 83.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - 15.4892 57.0000 60.0000 84 #__ type_ start__ end____ width___ exp.time_ 6 omega -49.00 18.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - -16.4267 87.0000 168.0000 67 #__ type_ start__ end____ width___ exp.time_ 7 omega -25.00 23.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - -16.4267 -99.0000 -180.0000 48 #__ type_ start__ end____ width___ exp.time_ 8 omega -35.00 53.00 1.0000 5.1800 omega____ theta____ kappa____ phi______ frames - -16.4267 38.0000 120.0000 88 ; _diffrn_measurement_method '\w scans' _diffrn_ambient_temperature 175 _diffrn_reflns_number 10799 _reflns_number_total 2379 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_av_sigmaI/netI 0.0593 # Number of reflections without Friedels Law is 4418 # Number of reflections with Friedels Law is 2382 # Theoretical number of reflections is about 2604 _diffrn_reflns_theta_min 2.471 _diffrn_reflns_theta_max 29.288 _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.188 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _oxford_diffrn_Wilson_B_factor 3.01 _oxford_diffrn_Wilson_scale 0.69 _atom_sites_solution_primary iterative #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.96 _refine_diff_density_max 1.22 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 2379 _refine_ls_number_restraints 0 _refine_ls_number_parameters 147 _oxford_refine_ls_R_factor_ref 0.0517 _refine_ls_wR_factor_ref 0.0697 _refine_ls_goodness_of_fit_ref 0.9482 _refine_ls_shift/su_max 0.0005368 _refine_ls_shift/su_mean 0.0000427 # The values computed with all filters except I/sigma _oxford_reflns_number_all 2379 _refine_ls_R_factor_all 0.0517 _refine_ls_wR_factor_all 0.0697 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 1839 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_gt 0.0614 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +10.99P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Au1 Au 0.7500 0.7500 0.5000 0.0460 1.0000 Uani S . . . . . C2 C 0.7033(5) 0.9356(5) 0.4716(3) 0.0444 1.0000 Uani . . . . . . N3 N 0.6546(4) 1.0241(5) 0.5190(2) 0.0467 1.0000 Uani . . . . . . C4 C 0.6381(6) 1.0029(7) 0.6042(3) 0.0675 1.0000 Uani . . . . . . C5 C 0.6272(4) 1.1389(6) 0.4768(3) 0.0451 1.0000 Uani . . . . . . C6 C 0.5750(5) 1.2563(6) 0.4968(4) 0.0575 1.0000 Uani . . . . . . C7 C 0.5571(5) 1.3490(6) 0.4362(4) 0.0640 1.0000 Uani . . . . . . C8 C 0.5900(5) 1.3284(6) 0.3590(4) 0.0584 1.0000 Uani . . . . . . C9 C 0.6426(5) 1.2129(5) 0.3388(4) 0.0503 1.0000 Uani . . . . . . C10 C 0.6608(4) 1.1185(5) 0.3990(3) 0.0429 1.0000 Uani . . . . . . N11 N 0.7074(4) 0.9937(4) 0.3988(2) 0.0406 1.0000 Uani . . . . . . C12 C 0.7534(5) 0.9335(5) 0.3288(3) 0.0492 1.0000 Uani . . . . . . B14 B 0.5000 0.6966(9) 0.2500 0.0523 1.0000 Uani S T . . . . H123 H 0.8114 0.9934 0.3086 0.0739 1.0000 Uiso R . . . . . H122 H 0.7917 0.8508 0.3423 0.0742 1.0000 Uiso R . . . . . H121 H 0.6889 0.9225 0.2871 0.0740 1.0000 Uiso R . . . . . H71 H 0.5213 1.4283 0.4472 0.0758 1.0000 Uiso R . . . . . H61 H 0.5528 1.2688 0.5486 0.0693 1.0000 Uiso R . . . . . H81 H 0.5775 1.3959 0.3206 0.0711 1.0000 Uiso R . . . . . H91 H 0.6658 1.1988 0.2869 0.0595 1.0000 Uiso R . . . . . F102 F 0.6182(8) 0.6535(8) 0.2839(8) 0.0872 0.5000 Uani . . . . . . F103 F 0.4284(14) 0.6824(13) 0.3038(9) 0.1288 0.5000 Uani . . . . . . F104 F 0.4736(19) 0.6268(13) 0.1846(7) 0.1417 0.5000 Uani . . . . . . H43 H 0.6734 1.0718 0.6352 0.1080 1.0000 Uiso . . . . . . H42 H 0.6780 0.9212 0.6217 0.1083 1.0000 Uiso . . . . . . H41 H 0.5571 0.9952 0.6083 0.1083 1.0000 Uiso . . . . . . F1010 F 0.510(2) 0.8224(7) 0.2309(13) 0.1262 0.5000 Uani . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.04373(17) 0.06230(19) 0.03229(15) 0.00509(14) 0.00609(11) -0.01876(15) C2 0.040(3) 0.061(3) 0.034(3) -0.001(2) 0.007(2) -0.021(2) N3 0.043(3) 0.070(3) 0.028(2) -0.008(2) 0.0097(19) -0.017(2) C4 0.062(4) 0.113(5) 0.029(3) -0.005(3) 0.013(3) -0.035(4) C5 0.028(3) 0.070(4) 0.038(3) -0.011(3) 0.006(2) -0.016(2) C6 0.034(3) 0.081(4) 0.059(4) -0.030(4) 0.015(2) -0.017(3) C7 0.048(4) 0.063(4) 0.082(5) -0.018(4) 0.012(3) -0.003(3) C8 0.047(3) 0.056(4) 0.071(4) -0.005(3) 0.003(3) -0.008(3) C9 0.043(3) 0.057(3) 0.053(3) -0.004(3) 0.012(3) -0.011(2) C10 0.035(3) 0.053(3) 0.041(3) -0.006(2) 0.009(2) -0.011(2) N11 0.041(2) 0.050(2) 0.032(2) -0.0036(18) 0.0108(18) -0.0131(19) C12 0.058(3) 0.051(3) 0.042(3) -0.004(2) 0.020(3) -0.005(3) B14 0.061(6) 0.042(4) 0.059(6) 0.0000 0.029(5) 0.0000 F102 0.073(6) 0.065(5) 0.119(9) 0.005(5) -0.010(6) 0.030(4) F103 0.144(11) 0.132(10) 0.128(11) -0.005(8) 0.094(10) -0.029(9) F104 0.194(16) 0.143(11) 0.081(8) -0.062(7) -0.015(10) -0.025(12) F1010 0.076(9) 0.068(5) 0.22(2) 0.093(11) -0.030(12) -0.032(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 2.194(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 . C2 4_666 2.013(6) yes Au1 . C2 . 2.013(6) yes C2 . N3 . 1.355(6) yes C2 . N11 . 1.350(6) yes N3 . C4 . 1.463(6) yes N3 . C5 . 1.384(7) yes C4 . H43 . 0.936 no C4 . H42 . 0.979 no C4 . H41 . 0.929 no C5 . C6 . 1.394(8) yes C5 . C10 . 1.400(7) yes C6 . C7 . 1.380(9) yes C6 . H61 . 0.929 no C7 . C8 . 1.388(8) yes C7 . H71 . 0.933 no C8 . C9 . 1.381(8) yes C8 . H81 . 0.939 no C9 . C10 . 1.388(7) yes C9 . H91 . 0.937 no C10 . N11 . 1.381(6) yes N11 . C12 . 1.460(6) yes C12 . H123 . 0.982 no C12 . H122 . 0.965 no C12 . H121 . 0.955 no B14 . F102 6_655 1.461(8) yes B14 . F1010 6_655 1.332(12) yes B14 . F104 6_655 1.305(10) yes B14 . F103 6_655 1.277(9) yes B14 . F102 . 1.461(8) yes B14 . F103 . 1.277(9) yes B14 . F104 . 1.305(10) yes B14 . F1010 . 1.332(12) yes F102 . F103 6_655 1.521(15) yes F102 . F104 6_655 1.244(16) yes F103 . F104 6_655 1.241(16) yes F103 . F1010 6_655 1.718(17) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 4_666 Au1 . C2 . 179.994 yes Au1 . C2 . N3 . 127.4(4) yes Au1 . C2 . N11 . 126.2(4) yes N3 . C2 . N11 . 106.3(5) yes C2 . N3 . C4 . 124.4(5) yes C2 . N3 . C5 . 110.9(4) yes C4 . N3 . C5 . 124.7(5) yes N3 . C4 . H43 . 109.1 no N3 . C4 . H42 . 108.0 no H43 . C4 . H42 . 109.0 no N3 . C4 . H41 . 108.3 no H43 . C4 . H41 . 112.8 no H42 . C4 . H41 . 109.4 no N3 . C5 . C6 . 133.4(5) yes N3 . C5 . C10 . 105.7(5) yes C6 . C5 . C10 . 120.9(5) yes C5 . C6 . C7 . 116.8(5) yes C5 . C6 . H61 . 120.2 no C7 . C6 . H61 . 123.1 no C6 . C7 . C8 . 122.3(6) yes C6 . C7 . H71 . 119.2 no C8 . C7 . H71 . 118.5 no C7 . C8 . C9 . 121.4(6) yes C7 . C8 . H81 . 118.5 no C9 . C8 . H81 . 120.1 no C8 . C9 . C10 . 117.0(5) yes C8 . C9 . H91 . 121.7 no C10 . C9 . H91 . 121.3 no C5 . C10 . C9 . 121.7(5) yes C5 . C10 . N11 . 106.4(5) yes C9 . C10 . N11 . 131.9(5) yes C10 . N11 . C2 . 110.7(4) yes C10 . N11 . C12 . 124.1(4) yes C2 . N11 . C12 . 125.2(4) yes N11 . C12 . H123 . 108.5 no N11 . C12 . H122 . 112.0 no H123 . C12 . H122 . 109.0 no N11 . C12 . H121 . 108.3 no H123 . C12 . H121 . 108.3 no H122 . C12 . H121 . 110.6 no F102 6_655 B14 . F1010 6_655 106.5(12) yes F102 6_655 B14 . F104 6_655 105.7(9) yes F1010 6_655 B14 . F104 6_655 110.4(12) yes F102 6_655 B14 . F103 6_655 108.7(8) yes F1010 6_655 B14 . F103 6_655 110.7(11) yes F104 6_655 B14 . F103 6_655 114.4(10) yes F102 6_655 B14 . F102 . 144.9(10) yes F1010 6_655 B14 . F102 . 107.4(12) yes F104 6_655 B14 . F102 . 53.1(8) yes F103 6_655 B14 . F102 . 67.1(7) yes F102 6_655 B14 . F103 . 67.1(7) yes F1010 6_655 B14 . F103 . 82.3(10) yes F104 6_655 B14 . F103 . 57.4(8) yes F103 6_655 B14 . F103 . 166.9(15) yes F102 . B14 . F103 . 108.7(8) yes F102 6_655 B14 . F104 . 53.1(8) yes F1010 6_655 B14 . F104 . 135.0(13) yes F104 6_655 B14 . F104 . 113.7(14) yes F103 6_655 B14 . F104 . 57.4(8) yes F102 . B14 . F104 . 105.7(9) yes F102 6_655 B14 . F1010 . 107.4(12) yes F1010 6_655 B14 . F1010 . 30.3(16) yes F104 6_655 B14 . F1010 . 135.0(13) yes F103 6_655 B14 . F1010 . 82.3(10) yes F102 . B14 . F1010 . 106.5(12) yes F103 . B14 . F104 . 114.4(10) yes F103 . B14 . F1010 . 110.7(11) yes F104 . B14 . F1010 . 110.4(12) yes F103 6_655 F102 . B14 . 50.7(5) yes F103 6_655 F102 . F104 6_655 103.1(9) yes B14 . F102 . F104 6_655 57.1(6) yes F102 6_655 F103 . F104 6_655 105.7(10) yes F102 6_655 F103 . F1010 6_655 87.2(10) yes F104 6_655 F103 . F1010 6_655 92.7(12) yes F102 6_655 F103 . B14 . 62.2(6) yes F104 6_655 F103 . B14 . 62.4(7) yes F1010 6_655 F103 . B14 . 50.2(8) yes F102 6_655 F104 . F103 6_655 127.4(12) yes F102 6_655 F104 . B14 . 69.9(8) yes F103 6_655 F104 . B14 . 60.1(7) yes F103 6_655 F1010 . B14 . 47.5(5) yes _iucr_refine_instruction_details_constraints ; # # Punched on 04/10/13 at 16:22:01 # #LIST 12 BLOCK CONT SCALE CONT AU ( 1 ,X'S,U'S) UNTIL B ( 14 ) CONT F ( 102 ,X'S,U'S) UNTIL F ( 104 ) CONT F ( 1010 ,X'S,U'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 12,X'S) H ( 121,X'S) H ( 123,X'S) H ( 122,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 04/10/13 at 16:22:01 # #LIST 16 NO END ; _database_code_depnum_ccdc_archive 'CCDC 965132'