# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_address ;Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore 560 012. INDIA ; _publ_contact_author_email arc@ipc.iisc.ernet.in _publ_contact_author_fax 91-080-23600683 _publ_contact_author_phone 91-080-22932533 _publ_contact_author_name 'Prof. A. R. Chakravarty' _publ_author_name 'Akhil Chakravarty' data_ARC_CC_sb _database_code_depnum_ccdc_archive 'CCDC 882736' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H27 Cl N2 O7 V' _chemical_formula_sum 'C33 H27 Cl N2 O7 V' _chemical_formula_weight 649.96 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3606(11) _cell_length_b 12.8152(18) _cell_length_c 16.3781(19) _cell_angle_alpha 102.249(11) _cell_angle_beta 101.851(10) _cell_angle_gamma 104.124(11) _cell_volume 1792.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Hexagonal _exptl_crystal_colour Green _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.205 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 670 _exptl_absorpt_coefficient_mu 0.395 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9541 _exptl_absorpt_correction_T_max 0.9653 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart CCD Area Detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24877 _diffrn_reflns_av_R_equivalents 0.1291 _diffrn_reflns_av_sigmaI/netI 0.1727 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6004 _reflns_number_gt 2718 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1246P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6004 _refine_ls_number_parameters 385 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1775 _refine_ls_R_factor_gt 0.1050 _refine_ls_wR_factor_ref 0.2726 _refine_ls_wR_factor_gt 0.2340 _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_restrained_S_all 0.912 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6672(7) 0.7099(5) 0.2948(4) 0.057(2) Uani 1 1 d . . . H1 H 0.6316 0.6532 0.2429 0.069 Uiso 1 1 calc R . . C2 C 0.6003(8) 0.7982(6) 0.3037(5) 0.0577(19) Uani 1 1 d . . . H2 H 0.5228 0.8002 0.2589 0.069 Uiso 1 1 calc R . . C3 C 0.6542(7) 0.8807(6) 0.3811(5) 0.0595(19) Uani 1 1 d . . . H3 H 0.6119 0.9395 0.3889 0.071 Uiso 1 1 calc R . . C4 C 0.7698(7) 0.8779(5) 0.4474(4) 0.0467(16) Uani 1 1 d . . . C5 C 0.8320(7) 0.7884(5) 0.4329(4) 0.0475(17) Uani 1 1 d . . . C6 C 0.8271(7) 0.9557(5) 0.5326(4) 0.0537(18) Uani 1 1 d . . . H6 H 0.7802 1.0106 0.5466 0.064 Uiso 1 1 calc R . . C7 C 0.9472(8) 0.9519(5) 0.5933(4) 0.0540(18) Uani 1 1 d . . . H7 H 0.9872 1.0080 0.6455 0.065 Uiso 1 1 calc R . . C8 C 1.0120(6) 0.8630(5) 0.5777(4) 0.0423(15) Uani 1 1 d . . . C9 C 0.9542(6) 0.7806(5) 0.4992(4) 0.0393(15) Uani 1 1 d . . . C11 C 1.1284(7) 0.8487(5) 0.6399(4) 0.0516(17) Uani 1 1 d . . . H11 H 1.1690 0.9007 0.6941 0.062 Uiso 1 1 calc R . . C12 C 1.1808(7) 0.7613(5) 0.6217(4) 0.0496(12) Uani 1 1 d . . . H12 H 1.2586 0.7525 0.6627 0.059 Uiso 1 1 calc R . . C13 C 1.1159(7) 0.6802(5) 0.5375(5) 0.0508(18) Uani 1 1 d . . . H13 H 1.1531 0.6194 0.5246 0.061 Uiso 1 1 calc R . . C21 C 0.8129(8) 0.4130(5) 0.1890(4) 0.0551(18) Uani 1 1 d . . . C22 C 0.9345(7) 0.3706(5) 0.2200(4) 0.0533(19) Uani 1 1 d . . . H22 H 0.9441 0.3090 0.1822 0.064 Uiso 1 1 calc R . . C23 C 1.0411(7) 0.4127(5) 0.3020(4) 0.0512(13) Uani 1 1 d . . . C24 C 1.1536(7) 0.3560(5) 0.3216(4) 0.0437(16) Uani 1 1 d . . . H24 H 1.1591 0.2991 0.2776 0.052 Uiso 1 1 calc R . . C25 C 1.2504(7) 0.3815(5) 0.4002(4) 0.0496(12) Uani 1 1 d . . . H25 H 1.2467 0.4426 0.4413 0.059 Uiso 1 1 calc R . . C26 C 1.3612(6) 0.3256(5) 0.4299(4) 0.0419(16) Uani 1 1 d . . . C27 C 1.4594(7) 0.3682(5) 0.5149(4) 0.0512(13) Uani 1 1 d . . . H27 H 1.4552 0.4338 0.5506 0.061 Uiso 1 1 calc R . . C28 C 1.5620(6) 0.3152(5) 0.5469(4) 0.0493(17) Uani 1 1 d . . . H28 H 1.6297 0.3474 0.6019 0.059 Uiso 1 1 calc R . . C29 C 1.5632(7) 0.2149(5) 0.4969(5) 0.0562(19) Uani 1 1 d . . . C31 C 1.4669(7) 0.1701(5) 0.4085(5) 0.0567(19) Uani 1 1 d . . . C32 C 1.3649(7) 0.2253(5) 0.3774(5) 0.0507(17) Uani 1 1 d . . . H32 H 1.2994 0.1953 0.3216 0.061 Uiso 1 1 calc R . . C33 C 1.3661(10) 0.0192(6) 0.2772(5) 0.083(3) Uani 1 1 d . . . H33A H 1.3821 -0.0501 0.2512 0.125 Uiso 1 1 calc R . . H33B H 1.3826 0.0692 0.2416 0.125 Uiso 1 1 calc R . . H33C H 1.2632 0.0050 0.2822 0.125 Uiso 1 1 calc R . . C34 C 0.3639(9) -0.0299(6) -0.1190(5) 0.090(3) Uani 1 1 d . . . H34A H 0.3320 -0.1056 -0.1549 0.135 Uiso 1 1 calc R . . H34B H 0.3540 -0.0297 -0.0618 0.135 Uiso 1 1 calc R . . H34C H 0.4688 0.0053 -0.1158 0.135 Uiso 1 1 calc R . . C35 C 0.3018(8) 0.1419(5) -0.1110(4) 0.060(2) Uani 1 1 d . . . C36 C 0.1971(7) 0.1963(6) -0.1418(4) 0.0565(19) Uani 1 1 d . . . C37 C 0.2211(8) 0.3056(6) -0.1044(4) 0.061(2) Uani 1 1 d . . . H37 H 0.1553 0.3423 -0.1275 0.073 Uiso 1 1 calc R . . C38 C 0.3436(8) 0.3643(6) -0.0313(5) 0.072(2) Uani 1 1 d . . . H38 H 0.3575 0.4393 -0.0054 0.086 Uiso 1 1 calc R . . C39 C 0.4451(8) 0.3117(6) 0.0031(5) 0.069(2) Uani 1 1 d . . . C41 C 0.4188(9) 0.1980(6) -0.0410(4) 0.068(2) Uani 1 1 d . . . H41 H 0.4861 0.1609 -0.0203 0.082 Uiso 1 1 calc R . . C42 C 0.5742(7) 0.3751(5) 0.0792(4) 0.0566(19) Uani 1 1 d . . . H42 H 0.5657 0.4408 0.1122 0.068 Uiso 1 1 calc R . . C43 C 0.7017(8) 0.3501(5) 0.1068(4) 0.062(2) Uani 1 1 d . . . H43 H 0.7205 0.2901 0.0722 0.075 Uiso 1 1 calc R . . N1 N 0.7775(5) 0.7047(4) 0.3568(3) 0.0482(14) Uani 1 1 d . . . N2 N 1.0051(5) 0.6908(4) 0.4787(3) 0.0398(12) Uani 1 1 d . . . O1 O 0.0803(6) 0.1354(4) -0.2136(3) 0.0797(17) Uani 1 1 d . . . H1A H 0.0291 0.1752 -0.2284 0.120 Uiso 1 1 calc R . . O2 O 0.2688(6) 0.0311(4) -0.1561(3) 0.0871(18) Uani 1 1 d . . . O3 O 0.7988(5) 0.5056(3) 0.2301(3) 0.0562(12) Uani 1 1 d . . . O4 O 1.0429(5) 0.5003(3) 0.3582(3) 0.0519(12) Uani 1 1 d . . . O5 O 1.4729(5) 0.0697(4) 0.3629(3) 0.0699(15) Uani 1 1 d . . . O6 O 1.6530(5) 0.1535(3) 0.5216(3) 0.0570(13) Uani 1 1 d . . . H1B H 1.7040 0.1835 0.5720 0.086 Uiso 1 1 calc R . . O7 O 0.7691(5) 0.5023(3) 0.3909(3) 0.0493(12) Uani 1 1 d . . . Cl1 Cl 1.09215(18) 0.72639(14) 0.30471(11) 0.0584(6) Uani 1 1 d . . . V1 V 0.88435(13) 0.57590(9) 0.35616(7) 0.0495(4) Uani 1 1 d . . . 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 C1 0.047(4) 0.046(4) 0.055(4) -0.010(3) -0.021(3) 0.021(3) C2 0.057(4) 0.051(4) 0.059(5) -0.003(4) 0.001(4) 0.033(4) C3 0.056(4) 0.060(5) 0.067(5) 0.010(4) 0.008(4) 0.038(4) C4 0.049(4) 0.031(3) 0.059(4) 0.000(3) 0.016(3) 0.021(3) C5 0.047(4) 0.031(3) 0.055(4) -0.008(3) 0.000(3) 0.024(3) C6 0.064(4) 0.023(3) 0.061(4) -0.016(3) 0.002(4) 0.026(3) C7 0.063(4) 0.034(4) 0.058(5) -0.010(3) 0.017(4) 0.023(3) C8 0.032(3) 0.026(3) 0.057(4) 0.000(3) 0.003(3) 0.003(3) C9 0.031(3) 0.025(3) 0.047(4) -0.009(3) -0.005(3) 0.011(2) C11 0.061(4) 0.049(4) 0.031(4) -0.011(3) 0.004(3) 0.016(3) C12 0.050(3) 0.024(2) 0.060(3) -0.011(2) -0.006(2) 0.020(2) C13 0.042(4) 0.033(4) 0.075(5) 0.007(3) 0.004(3) 0.024(3) C21 0.060(4) 0.032(4) 0.057(4) -0.012(3) -0.002(3) 0.020(3) C22 0.057(4) 0.040(4) 0.045(4) -0.015(3) -0.019(3) 0.033(3) C23 0.050(3) 0.032(2) 0.061(3) -0.005(2) -0.009(2) 0.029(2) C24 0.051(4) 0.045(4) 0.037(4) 0.000(3) 0.005(3) 0.033(3) C25 0.050(3) 0.024(2) 0.060(3) -0.011(2) -0.006(2) 0.020(2) C26 0.036(3) 0.028(3) 0.054(4) -0.004(3) 0.002(3) 0.016(3) C27 0.050(3) 0.032(2) 0.061(3) -0.005(2) -0.009(2) 0.029(2) C28 0.028(3) 0.045(4) 0.055(4) -0.007(3) -0.005(3) 0.007(3) C29 0.049(4) 0.035(4) 0.067(5) -0.008(3) -0.017(3) 0.029(3) C31 0.049(4) 0.027(3) 0.075(5) -0.012(3) -0.001(4) 0.017(3) C32 0.055(4) 0.035(4) 0.062(4) 0.002(3) 0.007(3) 0.030(3) C33 0.099(6) 0.044(4) 0.085(6) -0.017(4) -0.007(5) 0.041(4) C34 0.107(6) 0.039(4) 0.084(6) -0.029(4) -0.028(5) 0.037(4) C35 0.077(5) 0.039(4) 0.041(4) -0.020(3) -0.017(4) 0.032(4) C36 0.051(4) 0.053(4) 0.038(4) -0.020(3) -0.017(3) 0.020(3) C37 0.072(5) 0.053(4) 0.052(4) 0.000(4) -0.008(4) 0.041(4) C38 0.075(5) 0.034(4) 0.079(5) -0.015(4) -0.027(4) 0.034(4) C39 0.064(4) 0.039(4) 0.070(5) -0.034(3) -0.021(4) 0.028(3) C41 0.099(6) 0.045(4) 0.041(4) -0.024(3) -0.019(4) 0.048(4) C42 0.060(4) 0.037(4) 0.056(4) -0.010(3) -0.008(3) 0.023(3) C43 0.086(5) 0.045(4) 0.042(4) -0.016(3) -0.015(4) 0.046(4) N1 0.044(3) 0.033(3) 0.052(3) -0.007(3) -0.011(3) 0.020(2) N2 0.031(3) 0.036(3) 0.040(3) -0.008(2) -0.004(2) 0.016(2) O1 0.087(4) 0.045(3) 0.072(4) -0.014(3) -0.033(3) 0.031(3) O2 0.121(4) 0.043(3) 0.058(3) -0.025(2) -0.040(3) 0.042(3) O3 0.058(3) 0.034(2) 0.063(3) -0.012(2) -0.005(2) 0.029(2) O4 0.056(3) 0.034(2) 0.050(3) -0.013(2) -0.008(2) 0.027(2) O5 0.072(3) 0.053(3) 0.078(4) -0.009(3) 0.004(3) 0.045(3) O6 0.057(3) 0.034(2) 0.064(3) -0.007(2) -0.008(2) 0.025(2) O7 0.063(3) 0.037(2) 0.042(2) -0.015(2) -0.003(2) 0.041(2) Cl1 0.0574(11) 0.0553(11) 0.0523(11) -0.0039(8) -0.0068(8) 0.0331(9) V1 0.0511(7) 0.0353(7) 0.0485(7) -0.0116(5) -0.0099(5) 0.0282(6) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.316(7) . ? C1 C2 1.416(8) . ? C2 C3 1.373(9) . ? C3 C4 1.380(9) . ? C4 C5 1.407(8) . ? C4 C6 1.439(8) . ? C5 N1 1.368(7) . ? C5 C9 1.445(8) . ? C6 C7 1.357(9) . ? C7 C8 1.418(8) . ? C8 C9 1.384(8) . ? C8 C11 1.407(8) . ? C9 N2 1.355(7) . ? C11 C12 1.331(8) . ? C12 C13 1.446(9) . ? C13 N2 1.317(7) . ? C21 O3 1.287(7) . ? C21 C22 1.424(8) . ? C21 C43 1.449(8) . ? C22 C23 1.403(8) . ? C23 O4 1.286(7) . ? C23 C24 1.440(7) . ? C24 C25 1.336(8) . ? C25 C26 1.458(7) . ? C26 C32 1.400(8) . ? C26 C27 1.410(8) . ? C27 C28 1.386(8) . ? C28 C29 1.373(8) . ? C29 O6 1.345(6) . ? C29 C31 1.448(9) . ? C31 O5 1.364(7) . ? C31 C32 1.398(8) . ? C33 O5 1.453(8) . ? C34 O2 1.445(8) . ? C35 C41 1.334(9) . ? C35 O2 1.381(7) . ? C35 C36 1.407(8) . ? C36 C37 1.346(9) . ? C36 O1 1.361(7) . ? C37 C38 1.396(9) . ? C38 C39 1.389(9) . ? C39 C41 1.418(8) . ? C39 C42 1.465(8) . ? C42 C43 1.326(8) . ? N1 V1 2.128(5) . ? N2 V1 2.116(5) . ? O3 V1 1.973(5) . ? O4 V1 1.959(4) . ? O7 V1 1.536(5) . ? Cl1 V1 2.783(2) . ? 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_3 _geom_angle_publ_flag N1 C1 C2 122.9(6) . . ? C3 C2 C1 117.5(6) . . ? C2 C3 C4 121.1(6) . . ? C3 C4 C5 117.9(6) . . ? C3 C4 C6 125.5(6) . . ? C5 C4 C6 116.5(5) . . ? N1 C5 C4 121.5(5) . . ? N1 C5 C9 117.6(5) . . ? C4 C5 C9 120.9(6) . . ? C7 C6 C4 122.4(5) . . ? C6 C7 C8 120.5(6) . . ? C9 C8 C11 116.6(5) . . ? C9 C8 C7 119.7(5) . . ? C11 C8 C7 123.7(6) . . ? N2 C9 C8 124.3(5) . . ? N2 C9 C5 116.0(5) . . ? C8 C9 C5 119.6(5) . . ? C12 C11 C8 120.5(6) . . ? C11 C12 C13 119.4(6) . . ? N2 C13 C12 121.2(5) . . ? O3 C21 C22 122.9(6) . . ? O3 C21 C43 118.4(5) . . ? C22 C21 C43 118.7(6) . . ? C23 C22 C21 126.4(6) . . ? O4 C23 C22 122.3(5) . . ? O4 C23 C24 119.8(5) . . ? C22 C23 C24 117.9(6) . . ? C25 C24 C23 123.0(6) . . ? C24 C25 C26 128.2(6) . . ? C32 C26 C27 118.8(5) . . ? C32 C26 C25 121.0(5) . . ? C27 C26 C25 120.0(5) . . ? C28 C27 C26 121.8(6) . . ? C29 C28 C27 119.8(6) . . ? O6 C29 C28 125.4(6) . . ? O6 C29 C31 114.7(5) . . ? C28 C29 C31 119.8(5) . . ? O5 C31 C32 123.7(6) . . ? O5 C31 C29 116.7(5) . . ? C32 C31 C29 119.3(6) . . ? C31 C32 C26 120.2(6) . . ? C41 C35 O2 125.7(6) . . ? C41 C35 C36 119.1(6) . . ? O2 C35 C36 115.2(5) . . ? C37 C36 O1 123.1(6) . . ? C37 C36 C35 120.1(6) . . ? O1 C36 C35 116.6(6) . . ? C36 C37 C38 120.6(6) . . ? C39 C38 C37 120.6(6) . . ? C38 C39 C41 116.5(6) . . ? C38 C39 C42 119.8(6) . . ? C41 C39 C42 123.6(6) . . ? C35 C41 C39 122.9(6) . . ? C43 C42 C39 127.9(6) . . ? C42 C43 C21 122.3(6) . . ? C1 N1 C5 119.1(5) . . ? C1 N1 V1 127.8(4) . . ? C5 N1 V1 113.2(4) . . ? C13 N2 C9 118.0(5) . . ? C13 N2 V1 127.0(4) . . ? C9 N2 V1 114.9(3) . . ? C35 O2 C34 115.8(5) . . ? C21 O3 V1 124.7(4) . . ? C23 O4 V1 127.5(4) . . ? C31 O5 C33 117.0(5) . . ? O7 V1 O4 101.96(19) . . ? O7 V1 O3 100.4(2) . . ? O4 V1 O3 90.46(17) . . ? O7 V1 N2 95.0(2) . . ? O4 V1 N2 92.28(17) . . ? O3 V1 N2 163.4(2) . . ? O7 V1 N1 96.1(2) . . ? O4 V1 N1 160.3(2) . . ? O3 V1 N1 94.10(18) . . ? N2 V1 N1 78.12(18) . . ? O7 V1 Cl1 174.65(14) . . ? O4 V1 Cl1 81.47(14) . . ? O3 V1 Cl1 83.53(15) . . ? N2 V1 Cl1 80.71(14) . . ? N1 V1 Cl1 79.98(15) . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.848 _refine_diff_density_min -0.388 _refine_diff_density_rms 0.097 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.003 0.000 535 121 ' ' _platon_squeeze_details ; ;