# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2259 data_S513 #------------------------------------------------------------------------------ _audit_creation_date '19100-09-26' _audit_creation_method 'by teXsan v1.7' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal Dalton _publ_contact_author ; Mark Whiteley Dept. Chem. Univ. of Manchester ; _publ_contact_letter ; B007830L Complex 3a ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _publ_section_exptl_refinement ; 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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1995)' _computing_structure_solution ? _computing_structure_refinement 'teXsan (MSC, 1995)' _computing_publication_material 'teXsan (MSC, 1995)' #------------------------------------------------------------------------------ _cell_length_a 13.019(3) _cell_length_b 27.297(8) _cell_length_c 11.095(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3943(1) _cell_formula_units_Z 8 _cell_measurement_temperature 295.2 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 7.7 _cell_measurement_theta_max 9.8 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'tabular' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 470.36 _chemical_formula_analytical ? _chemical_formula_sum 'C21 H21 Cr F6 P ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1920.00 _exptl_absorpt_coefficient_mu 0.721 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.852 _exptl_special_details ; The scan width was (0.92+0.30tan\q)\% with an \w scan speed of 8\% per minute (up to 4 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.14 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -5 -4 -4 6 0 -1 -10 2 _diffrn_reflns_number 3893 _reflns_number_total 3893 _reflns_number_observed 2173 _reflns_observed_criterion >3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.090 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.07517 _diffrn_orient_matrix_UB_12 -0.00109 _diffrn_orient_matrix_UB_13 -0.01838 _diffrn_orient_matrix_UB_21 -0.00015 _diffrn_orient_matrix_UB_22 0.03630 _diffrn_orient_matrix_UB_23 -0.01209 _diffrn_orient_matrix_UB_31 0.01580 _diffrn_orient_matrix_UB_32 -0.00480 _diffrn_orient_matrix_UB_33 -0.08740 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 168 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 168 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cr 0 8 0.321 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F 0 48 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 8 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Cr1 0.35584(9) 0.39607(4) 0.0642(1) 0.0449(3) 1.000 . Uani d ? P1 0.3724(2) 0.41378(8) 0.5726(2) 0.0575(7) 1.000 . Uani d ? F1 0.3709(4) 0.3582(2) 0.5408(5) 0.100(2) 1.000 . Uani d ? F2 0.4490(4) 0.4227(2) 0.4656(4) 0.089(2) 1.000 . Uani d ? F3 0.4647(4) 0.4052(2) 0.6606(4) 0.104(2) 1.000 . Uani d ? F4 0.2959(4) 0.4039(2) 0.6785(4) 0.097(2) 1.000 . Uani d ? F5 0.3728(4) 0.4693(2) 0.6063(5) 0.095(2) 1.000 . Uani d ? F6 0.2794(4) 0.4219(2) 0.4856(4) 0.091(2) 1.000 . Uani d ? C1 0.4794(5) 0.4313(3) 0.1649(6) 0.045(2) 1.000 . Uani d ? C2 0.5207(5) 0.4052(3) 0.0701(8) 0.053(3) 1.000 . Uani d ? C3 0.4890(6) 0.4130(3) -0.0473(7) 0.057(3) 1.000 . Uani d ? C4 0.4156(6) 0.4472(3) -0.0698(7) 0.055(3) 1.000 . Uani d ? C5 0.3724(6) 0.4738(3) 0.0263(7) 0.050(2) 1.000 . Uani d ? C6 0.4057(6) 0.4666(3) 0.1442(6) 0.047(2) 1.000 . Uani d ? C7 0.3626(7) 0.4970(3) 0.2442(8) 0.072(3) 1.000 . Uani d ? C8 0.2217(6) 0.3817(3) -0.0401(8) 0.067(3) 1.000 . Uani d ? C9 0.1925(5) 0.4019(3) 0.0690(9) 0.062(3) 1.000 . Uani d ? C10 0.2283(6) 0.3904(3) 0.1813(7) 0.056(3) 1.000 . Uani d ? C11 0.2989(5) 0.3560(3) 0.2163(6) 0.050(2) 1.000 . Uani d ? C12 0.3572(6) 0.3227(3) 0.1467(6) 0.047(2) 1.000 . Uani d ? C13 0.3526(6) 0.3194(3) 0.0208(7) 0.054(3) 1.000 . Uani d ? C14 0.2925(6) 0.3452(3) -0.0626(7) 0.065(3) 1.000 . Uani d ? C15 0.4370(5) 0.2931(2) 0.2096(7) 0.047(2) 1.000 . Uani d ? C16 0.4921(6) 0.3099(3) 0.3096(7) 0.057(3) 1.000 . Uani d ? C17 0.5643(6) 0.2813(3) 0.3675(7) 0.062(3) 1.000 . Uani d ? C18 0.5846(6) 0.2346(3) 0.3312(8) 0.061(3) 1.000 . Uani d ? C19 0.5312(7) 0.2170(3) 0.2337(9) 0.070(3) 1.000 . Uani d ? C20 0.4584(6) 0.2450(3) 0.1733(7) 0.060(3) 1.000 . Uani d ? C21 0.6646(7) 0.2051(3) 0.3939(9) 0.094(4) 1.000 . Uani d ? H1 0.5017 0.4249 0.2449 0.054 1.000 . Uiso c ? H2 0.5721 0.3814 0.0858 0.064 1.000 . Uiso c ? H3 0.5181 0.3946 -0.1115 0.068 1.000 . Uiso c ? H4 0.3935 0.4531 -0.1501 0.066 1.000 . Uiso c ? H5 0.3198 0.4971 0.0105 0.059 1.000 . Uiso c ? H7a 0.3933 0.4875 0.3183 0.087 1.000 . Uiso c ? H7b 0.3768 0.5306 0.2292 0.087 1.000 . Uiso c ? H7c 0.2905 0.4922 0.2487 0.087 1.000 . Uiso c ? H8 0.1883 0.3947 -0.1092 0.080 1.000 . Uiso c ? H9 0.1416 0.4268 0.0654 0.075 1.000 . Uiso c ? H10 0.1996 0.4092 0.2450 0.067 1.000 . Uiso c ? H11 0.3104 0.3543 0.3007 0.060 1.000 . Uiso c ? H13 0.3975 0.2957 -0.0136 0.065 1.000 . Uiso c ? H14 0.3017 0.3364 -0.1448 0.078 1.000 . Uiso c ? H16 0.4795 0.3421 0.3386 0.068 1.000 . Uiso c ? H17 0.6007 0.2945 0.4342 0.075 1.000 . Uiso c ? H19 0.5444 0.1846 0.2067 0.084 1.000 . Uiso c ? H20 0.4227 0.2314 0.1066 0.072 1.000 . Uiso c ? H21a 0.6461 0.2011 0.4762 0.113 1.000 . Uiso c ? H21b 0.6697 0.1738 0.3568 0.113 1.000 . Uiso c ? H21c 0.7288 0.2214 0.3888 0.113 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr1 0.0408(7) 0.0454(7) 0.0485(7) -0.0038(6) -0.0010(7) 0.0036(7) P1 0.067(2) 0.055(1) 0.051(1) 0.006(1) 0.005(1) 0.002(1) F1 0.137(5) 0.056(3) 0.107(4) 0.010(3) 0.014(4) -0.016(3) F2 0.077(4) 0.109(4) 0.081(4) 0.008(3) 0.030(3) 0.010(3) F3 0.111(5) 0.117(5) 0.085(4) 0.029(4) -0.038(3) -0.002(4) F4 0.119(5) 0.098(4) 0.074(3) -0.019(4) 0.042(3) 0.004(3) F5 0.106(4) 0.052(3) 0.125(5) 0.002(3) 0.012(4) -0.012(3) F6 0.068(3) 0.113(5) 0.092(4) 0.019(3) -0.020(3) 0.001(3) C1 0.039(5) 0.045(5) 0.051(5) -0.003(4) -0.008(4) 0.006(4) C2 0.036(4) 0.048(5) 0.076(6) -0.001(4) -0.003(5) 0.002(5) C3 0.053(5) 0.058(5) 0.060(6) -0.001(4) 0.013(5) -0.001(5) C4 0.061(5) 0.055(5) 0.048(5) -0.012(4) 0.006(5) 0.006(5) C5 0.050(5) 0.043(5) 0.055(5) 0.000(4) -0.006(4) 0.010(4) C6 0.049(5) 0.047(5) 0.044(5) -0.009(4) 0.000(4) -0.002(4) C7 0.081(6) 0.065(5) 0.071(6) -0.003(5) 0.007(6) -0.007(5) C8 0.054(6) 0.063(6) 0.083(7) -0.009(5) -0.028(5) 0.013(6) C9 0.037(4) 0.061(6) 0.090(7) 0.004(4) -0.001(5) 0.011(6) C10 0.041(5) 0.056(5) 0.072(6) 0.003(4) 0.012(4) 0.013(5) C11 0.046(5) 0.052(5) 0.052(5) 0.002(4) 0.013(4) 0.009(4) C12 0.050(5) 0.045(4) 0.045(5) -0.003(4) -0.002(4) 0.004(4) C13 0.063(6) 0.045(5) 0.054(5) -0.006(4) -0.007(5) -0.013(4) C14 0.071(6) 0.066(6) 0.058(5) -0.013(5) -0.022(5) 0.000(5) C15 0.054(5) 0.035(4) 0.053(5) -0.004(4) 0.003(4) -0.004(4) C16 0.072(6) 0.040(5) 0.058(5) -0.012(4) -0.002(5) 0.001(4) C17 0.073(6) 0.049(5) 0.065(6) -0.004(5) -0.017(5) 0.014(5) C18 0.054(5) 0.048(5) 0.082(7) -0.001(4) -0.005(5) 0.009(5) C19 0.073(7) 0.032(5) 0.104(8) 0.006(5) 0.006(6) -0.002(5) C20 0.066(5) 0.046(5) 0.070(6) -0.001(5) -0.003(5) -0.005(5) C21 0.081(7) 0.065(6) 0.136(9) 0.008(5) -0.026(7) 0.020(6) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo)' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2173 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1062 _refine_ls_R_factor_obs 0.0622 _refine_ls_wR_factor_all 0.0471 _refine_ls_wR_factor_obs 0.0450 _refine_ls_goodness_of_fit_all 2.762 _refine_ls_goodness_of_fit_obs 3.402 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.60 _refine_diff_density_max 0.43 #------------------------------------------------------------------------------ _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 CR1 C1 2.181(7) . . yes CR1 C2 2.161(7) . . yes CR1 C3 2.179(8) . . yes CR1 C4 2.183(8) . . yes CR1 C5 2.174(7) . . yes CR1 C6 2.217(7) . . yes CR1 C8 2.132(9) . . yes CR1 C9 2.133(7) . . yes CR1 C10 2.114(8) . . yes CR1 C11 2.143(7) . . yes CR1 C12 2.201(7) . . yes CR1 C13 2.149(7) . . yes CR1 C14 2.142(8) . . yes P1 F1 1.558(5) . . yes P1 F2 1.569(5) . . yes P1 F3 1.567(6) . . yes P1 F4 1.564(5) . . yes P1 F5 1.561(5) . . yes P1 F6 1.564(5) . . yes C1 C2 1.38(1) . . yes C1 C6 1.38(1) . . yes C1 H1 0.95 . . no C2 C3 1.38(1) . . yes C2 H2 0.95 . . no C3 C4 1.36(1) . . yes C3 H3 0.95 . . no C4 C5 1.41(1) . . yes C4 H4 0.95 . . no C5 C6 1.39(1) . . yes C5 H5 0.95 . . no C6 C7 1.49(1) . . yes C7 H7a 0.95 . . no C7 H7b 0.95 . . no C7 H7c 0.95 . . no C8 C9 1.38(1) . . yes C8 C14 1.38(1) . . yes C8 H8 0.95 . . no C9 C10 1.37(1) . . yes C9 H9 0.95 . . no C10 C11 1.37(1) . . yes C10 H10 0.95 . . no C11 C12 1.41(1) . . yes C11 H11 0.95 . . no C12 C13 1.40(1) . . yes C12 C15 1.49(1) . . yes C13 C14 1.40(1) . . yes C13 H13 0.95 . . no C14 H14 0.95 . . no C15 C16 1.40(1) . . yes C15 C20 1.40(1) . . yes C16 C17 1.38(1) . . yes C16 H16 0.95 . . no C17 C18 1.36(1) . . yes C17 H17 0.95 . . no C18 C19 1.37(1) . . yes C18 C21 1.49(1) . . yes C19 C20 1.39(1) . . yes C19 H19 0.95 . . no C20 H20 0.95 . . no C21 H21a 0.95 . . no C21 H21b 0.95 . . no C21 H21c 0.95 . . no #------------------------------------------------------------------------------ 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 C1 CR1 C2 37.0(3) . . . yes C1 CR1 C3 67.1(3) . . . yes C1 CR1 C4 78.7(3) . . . yes C1 CR1 C5 66.2(3) . . . yes C1 CR1 C6 36.5(3) . . . yes C1 CR1 C8 164.4(3) . . . yes C1 CR1 C9 133.5(3) . . . yes C1 CR1 C10 107.2(3) . . . yes C1 CR1 C11 94.4(3) . . . yes C1 CR1 C12 100.4(3) . . . yes C1 CR1 C13 124.0(3) . . . yes C1 CR1 C14 154.9(3) . . . yes C2 CR1 C3 37.2(3) . . . yes C2 CR1 C4 66.0(3) . . . yes C2 CR1 C5 78.1(3) . . . yes C2 CR1 C6 66.2(3) . . . yes C2 CR1 C8 148.4(3) . . . yes C2 CR1 C9 168.6(3) . . . yes C2 CR1 C10 140.3(3) . . . yes C2 CR1 C11 112.2(3) . . . yes C2 CR1 C12 94.8(3) . . . yes C2 CR1 C13 98.0(3) . . . yes C2 CR1 C14 118.5(3) . . . yes C3 CR1 C4 36.3(3) . . . yes C3 CR1 C5 66.7(3) . . . yes C3 CR1 C6 79.1(3) . . . yes C3 CR1 C8 112.5(3) . . . yes C3 CR1 C9 142.3(3) . . . yes C3 CR1 C10 171.6(3) . . . yes C3 CR1 C11 146.1(3) . . . yes C3 CR1 C12 115.0(3) . . . yes C3 CR1 C13 95.5(3) . . . yes C3 CR1 C14 94.1(3) . . . yes C4 CR1 C5 37.7(3) . . . yes C4 CR1 C6 67.2(3) . . . yes C4 CR1 C8 92.3(3) . . . yes C4 CR1 C9 108.9(3) . . . yes C4 CR1 C10 138.2(3) . . . yes C4 CR1 C11 170.4(3) . . . yes C4 CR1 C12 149.5(3) . . . yes C4 CR1 C13 118.5(3) . . . yes C4 CR1 C14 96.0(3) . . . yes C5 CR1 C6 36.9(3) . . . yes C5 CR1 C8 99.0(3) . . . yes C5 CR1 C9 91.7(3) . . . yes C5 CR1 C10 105.5(3) . . . yes C5 CR1 C11 133.2(3) . . . yes C5 CR1 C12 165.3(3) . . . yes C5 CR1 C13 155.5(3) . . . yes C5 CR1 C14 123.0(3) . . . yes C6 CR1 C8 128.1(3) . . . yes C6 CR1 C9 102.5(3) . . . yes C6 CR1 C10 92.7(3) . . . yes C6 CR1 C11 103.2(3) . . . yes C6 CR1 C12 128.4(3) . . . yes C6 CR1 C13 160.3(3) . . . yes C6 CR1 C14 159.9(3) . . . yes C8 CR1 C9 37.9(3) . . . yes C8 CR1 C10 71.1(3) . . . yes C8 CR1 C11 92.9(3) . . . yes C8 CR1 C12 93.7(3) . . . yes C8 CR1 C13 71.5(3) . . . yes C8 CR1 C14 37.7(3) . . . yes C9 CR1 C10 37.5(3) . . . yes C9 CR1 C11 70.9(3) . . . yes C9 CR1 C12 93.8(3) . . . yes C9 CR1 C13 93.4(3) . . . yes C9 CR1 C14 71.4(3) . . . yes C10 CR1 C11 37.5(3) . . . yes C10 CR1 C12 71.6(3) . . . yes C10 CR1 C13 92.9(3) . . . yes C10 CR1 C14 93.1(3) . . . yes C11 CR1 C12 38.0(3) . . . yes C11 CR1 C13 70.9(3) . . . yes C11 CR1 C14 93.0(3) . . . yes C12 CR1 C13 37.6(3) . . . yes C12 CR1 C14 71.7(3) . . . yes C13 CR1 C14 38.1(3) . . . yes F1 P1 F2 89.2(3) . . . yes F1 P1 F3 90.3(3) . . . yes F1 P1 F4 89.7(3) . . . yes F1 P1 F5 179.1(3) . . . yes F1 P1 F6 89.4(3) . . . yes F2 P1 F3 90.4(3) . . . yes F2 P1 F4 178.9(3) . . . yes F2 P1 F5 91.7(3) . . . yes F2 P1 F6 90.2(3) . . . yes F3 P1 F4 89.7(3) . . . yes F3 P1 F5 89.6(3) . . . yes F3 P1 F6 179.3(3) . . . yes F4 P1 F5 89.4(3) . . . yes F4 P1 F6 89.7(3) . . . yes F5 P1 F6 90.7(3) . . . yes CR1 C1 C2 70.7(4) . . . yes CR1 C1 C6 73.1(4) . . . yes CR1 C1 H1 128.6 . . . no C2 C1 C6 120.3(7) . . . yes C2 C1 H1 119.9 . . . no C6 C1 H1 119.9 . . . no CR1 C2 C1 72.3(4) . . . yes CR1 C2 C3 72.1(4) . . . yes CR1 C2 H2 128.8 . . . no C1 C2 C3 121.6(7) . . . yes C1 C2 H2 119.2 . . . no C3 C2 H2 119.2 . . . no CR1 C3 C2 70.7(4) . . . yes CR1 C3 C4 72.0(5) . . . yes CR1 C3 H3 129.2 . . . no C2 C3 C4 119.2(7) . . . yes C2 C3 H3 120.4 . . . no C4 C3 H3 120.4 . . . no CR1 C4 C3 71.7(5) . . . yes CR1 C4 C5 70.8(4) . . . yes CR1 C4 H4 129.8 . . . no C3 C4 C5 119.8(7) . . . yes C3 C4 H4 120.1 . . . no C5 C4 H4 120.1 . . . no CR1 C5 C4 71.5(4) . . . yes CR1 C5 C6 73.2(4) . . . yes CR1 C5 H5 128.0 . . . no C4 C5 C6 120.9(7) . . . yes C4 C5 H5 119.5 . . . no C6 C5 H5 119.5 . . . no CR1 C6 C1 70.3(4) . . . yes CR1 C6 C5 69.9(4) . . . yes CR1 C6 C7 132.1(5) . . . yes C1 C6 C5 118.2(7) . . . yes C1 C6 C7 121.7(7) . . . yes C5 C6 C7 120.1(7) . . . yes C6 C7 H7a 109.5 . . . no C6 C7 H7b 109.5 . . . no C6 C7 H7c 109.5 . . . no H7a C7 H7b 109.5 . . . no H7a C7 H7c 109.5 . . . no H7b C7 H7c 109.5 . . . no CR1 C8 C9 71.1(5) . . . yes CR1 C8 C14 71.6(5) . . . yes CR1 C8 H8 138.0 . . . no C9 C8 C14 129.0(8) . . . yes C9 C8 H8 115.5 . . . no C14 C8 H8 115.5 . . . no CR1 C9 C8 71.0(5) . . . yes CR1 C9 C10 70.5(4) . . . yes CR1 C9 H9 138.4 . . . no C8 C9 C10 127.8(7) . . . yes C8 C9 H9 116.1 . . . no C10 C9 H9 116.1 . . . no CR1 C10 C9 72.0(5) . . . yes CR1 C10 C11 72.4(4) . . . yes CR1 C10 H10 136.6 . . . no C9 C10 C11 130.1(7) . . . yes C9 C10 H10 114.9 . . . no C11 C10 H10 114.9 . . . no CR1 C11 C10 70.1(4) . . . yes CR1 C11 C12 73.2(4) . . . yes CR1 C11 H11 138.4 . . . no C10 C11 C12 130.2(7) . . . yes C10 C11 H11 114.9 . . . no C12 C11 H11 114.9 . . . no CR1 C12 C11 68.8(4) . . . yes CR1 C12 C13 69.2(4) . . . yes CR1 C12 C15 134.0(5) . . . yes C11 C12 C13 124.3(7) . . . yes C11 C12 C15 117.9(6) . . . yes C13 C12 C15 117.5(6) . . . yes CR1 C13 C12 73.2(4) . . . yes CR1 C13 C14 70.7(4) . . . yes CR1 C13 H13 137.7 . . . no C12 C13 C14 130.5(7) . . . yes C12 C13 H13 114.8 . . . no C14 C13 H13 114.8 . . . no CR1 C14 C8 70.7(5) . . . yes CR1 C14 C13 71.2(4) . . . yes CR1 C14 H14 138.1 . . . no C8 C14 C13 128.0(8) . . . yes C8 C14 H14 116.0 . . . no C13 C14 H14 116.0 . . . no C12 C15 C16 123.5(6) . . . yes C12 C15 C20 120.8(6) . . . yes C16 C15 C20 115.6(7) . . . yes C15 C16 C17 122.2(7) . . . yes C15 C16 H16 118.9 . . . no C17 C16 H16 118.9 . . . no C16 C17 C18 121.6(8) . . . yes C16 C17 H17 119.2 . . . no C18 C17 H17 119.2 . . . no C17 C18 C19 117.5(7) . . . yes C17 C18 C21 120.3(8) . . . yes C19 C18 C21 122.2(7) . . . yes C18 C19 C20 122.2(7) . . . yes C18 C19 H19 118.9 . . . no C20 C19 H19 118.9 . . . no C15 C20 C19 120.8(7) . . . yes C15 C20 H20 119.6 . . . no C19 C20 H20 119.6 . . . no C18 C21 H21a 109.5 . . . no C18 C21 H21b 109.5 . . . no C18 C21 H21c 109.5 . . . no H21a C21 H21b 109.5 . . . no H21a C21 H21c 109.5 . . . no H21b C21 H21c 109.5 . . . 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 F1 C21 3.275(10) . 2_456 no F1 C16 3.287(9) . . no F2 C9 3.244(8) . 8 no F3 C3 3.264(10) . 1_556 no F3 C4 3.267(9) . 1_556 no F4 C14 3.289(9) . 1_556 no F4 C8 3.32(1) . 1_556 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag CR1 C1 C2 C3 . . . . 54.9(6) no CR1 C1 C6 C5 . . . . -52.7(6) no CR1 C1 C6 C7 . . . . 128.0(7) no CR1 C2 C1 C6 . . . . -55.9(6) no CR1 C2 C3 C4 . . . . 55.2(7) no CR1 C3 C2 C1 . . . . -55.0(6) no CR1 C3 C4 C5 . . . . 54.0(6) no CR1 C4 C3 C2 . . . . -54.6(7) no CR1 C4 C5 C6 . . . . 56.2(6) no CR1 C5 C4 C3 . . . . -54.4(7) no CR1 C5 C6 C1 . . . . 52.9(6) no CR1 C5 C6 C7 . . . . -127.7(7) no CR1 C6 C1 C2 . . . . 54.7(6) no CR1 C6 C5 C4 . . . . -55.4(6) no CR1 C8 C9 C10 . . . . -44.5(8) no CR1 C8 C14 C13 . . . . 45.0(8) no CR1 C9 C8 C14 . . . . 45.0(9) no CR1 C9 C10 C11 . . . . -46.3(8) no CR1 C10 C9 C8 . . . . 44.7(8) no CR1 C10 C11 C12 . . . . -44.9(8) no CR1 C11 C10 C9 . . . . 46.1(8) no CR1 C11 C12 C13 . . . . -43.5(7) no CR1 C11 C12 C15 . . . . 129.6(6) no CR1 C12 C11 C10 . . . . 43.9(8) no CR1 C12 C13 C14 . . . . -44.7(8) no CR1 C12 C15 C16 . . . . 54(1) no CR1 C12 C15 C20 . . . . -127.8(7) no CR1 C13 C12 C11 . . . . 43.3(7) no CR1 C13 C12 C15 . . . . -129.7(6) no CR1 C13 C14 C8 . . . . -44.9(8) no CR1 C14 C8 C9 . . . . -44.8(8) no CR1 C14 C13 C12 . . . . 45.5(8) no C1 CR1 C2 C3 . . . . -132.9(7) no C1 CR1 C3 C2 . . . . 28.6(4) no C1 CR1 C3 C4 . . . . -102.5(5) no C1 CR1 C4 C3 . . . . 66.5(5) no C1 CR1 C4 C5 . . . . -65.4(4) no C1 CR1 C5 C4 . . . . 102.8(5) no C1 CR1 C5 C6 . . . . -29.1(4) no C1 CR1 C6 C5 . . . . 131.7(6) no C1 CR1 C6 C7 . . . . -115.4(9) no C1 CR1 C8 C9 . . . . -64(1) no C1 CR1 C8 C14 . . . . 151(1) no C1 CR1 C9 C8 . . . . 160.5(5) no C1 CR1 C9 C10 . . . . -55.5(6) no C1 CR1 C10 C9 . . . . 141.3(5) no C1 CR1 C10 C11 . . . . -74.2(5) no C1 CR1 C11 C10 . . . . 112.9(5) no C1 CR1 C11 C12 . . . . -101.4(4) no C1 CR1 C12 C11 . . . . 83.7(4) no C1 CR1 C12 C13 . . . . -133.8(5) no C1 CR1 C12 C15 . . . . -25.1(7) no C1 CR1 C13 C12 . . . . 58.9(5) no C1 CR1 C13 C14 . . . . -155.6(5) no C1 CR1 C14 C8 . . . . -162.2(6) no C1 CR1 C14 C13 . . . . 53.9(9) no C1 C2 CR1 C3 . . . . 132.9(7) no C1 C2 CR1 C4 . . . . 103.6(5) no C1 C2 CR1 C5 . . . . 66.0(4) no C1 C2 CR1 C6 . . . . 29.1(4) no C1 C2 CR1 C8 . . . . 153.9(6) no C1 C2 CR1 C9 . . . . 38(1) no C1 C2 CR1 C10 . . . . -34.2(7) no C1 C2 CR1 C11 . . . . -66.1(5) no C1 C2 CR1 C12 . . . . -100.9(4) no C1 C2 CR1 C13 . . . . -138.6(4) no C1 C2 CR1 C14 . . . . -172.8(4) no C1 C2 C3 C4 . . . . 0(1) no C1 C6 CR1 C2 . . . . -29.4(4) no C1 C6 CR1 C3 . . . . -66.1(4) no C1 C6 CR1 C4 . . . . -102.1(5) no C1 C6 CR1 C5 . . . . -131.7(6) no C1 C6 CR1 C8 . . . . -176.2(5) no C1 C6 CR1 C9 . . . . 152.4(5) no C1 C6 CR1 C10 . . . . 115.8(5) no C1 C6 CR1 C11 . . . . 79.3(5) no C1 C6 CR1 C12 . . . . 47.2(5) no C1 C6 CR1 C13 . . . . 9(1) no C1 C6 CR1 C14 . . . . -137.6(8) no C1 C6 C5 C4 . . . . -2(1) no C2 CR1 C1 C6 . . . . 131.7(7) no C2 CR1 C3 C4 . . . . -131.1(7) no C2 CR1 C4 C3 . . . . 29.9(5) no C2 CR1 C4 C5 . . . . -102.0(5) no C2 CR1 C5 C4 . . . . 65.9(5) no C2 CR1 C5 C6 . . . . -66.0(5) no C2 CR1 C6 C5 . . . . 102.3(5) no C2 CR1 C6 C7 . . . . -144.8(8) no C2 CR1 C8 C9 . . . . -163.1(5) no C2 CR1 C8 C14 . . . . 52.2(8) no C2 CR1 C9 C8 . . . . 129(1) no C2 CR1 C9 C10 . . . . -86(1) no C2 CR1 C10 C9 . . . . 162.0(5) no C2 CR1 C10 C11 . . . . -53.4(6) no C2 CR1 C11 C10 . . . . 146.4(4) no C2 CR1 C11 C12 . . . . -67.9(5) no C2 CR1 C12 C11 . . . . 120.6(5) no C2 CR1 C12 C13 . . . . -96.8(5) no C2 CR1 C12 C15 . . . . 11.8(7) no C2 CR1 C13 C12 . . . . 87.5(5) no C2 CR1 C13 C14 . . . . -127.0(5) no C2 CR1 C14 C8 . . . . -151.9(5) no C2 CR1 C14 C13 . . . . 64.2(5) no C2 C1 CR1 C3 . . . . -28.7(4) no C2 C1 CR1 C4 . . . . -64.8(5) no C2 C1 CR1 C5 . . . . -102.3(5) no C2 C1 CR1 C6 . . . . -131.7(7) no C2 C1 CR1 C8 . . . . -120(1) no C2 C1 CR1 C9 . . . . -170.3(5) no C2 C1 CR1 C10 . . . . 158.0(5) no C2 C1 CR1 C11 . . . . 122.0(5) no C2 C1 CR1 C12 . . . . 84.1(5) no C2 C1 CR1 C13 . . . . 52.1(5) no C2 C1 CR1 C14 . . . . 15.1(9) no C2 C1 C6 C5 . . . . 2(1) no C2 C1 C6 C7 . . . . -177.3(7) no C2 C3 CR1 C4 . . . . 131.1(7) no C2 C3 CR1 C5 . . . . 101.4(5) no C2 C3 CR1 C6 . . . . 64.8(5) no C2 C3 CR1 C8 . . . . -168.3(4) no C2 C3 CR1 C9 . . . . 161.2(5) no C2 C3 CR1 C10 . . . . 77(2) no C2 C3 CR1 C11 . . . . -32.7(7) no C2 C3 CR1 C12 . . . . -62.6(5) no C2 C3 CR1 C13 . . . . -96.1(5) no C2 C3 CR1 C14 . . . . -134.3(5) no C2 C3 C4 C5 . . . . 0(1) no C3 CR1 C1 C6 . . . . 103.0(5) no C3 CR1 C4 C5 . . . . -131.9(7) no C3 CR1 C5 C4 . . . . 28.7(4) no C3 CR1 C5 C6 . . . . -103.2(5) no C3 CR1 C6 C5 . . . . 65.6(5) no C3 CR1 C6 C7 . . . . 178.5(7) no C3 CR1 C8 C9 . . . . -149.6(5) no C3 CR1 C8 C14 . . . . 65.8(6) no C3 CR1 C9 C8 . . . . 49.8(7) no C3 CR1 C9 C10 . . . . -166.2(5) no C3 CR1 C10 C9 . . . . 94(2) no C3 CR1 C10 C11 . . . . -121(1) no C3 CR1 C11 C10 . . . . 167.0(5) no C3 CR1 C11 C12 . . . . -47.3(7) no C3 CR1 C12 C11 . . . . 153.2(4) no C3 CR1 C12 C13 . . . . -64.3(5) no C3 CR1 C12 C15 . . . . 44.4(8) no C3 CR1 C13 C12 . . . . 124.9(5) no C3 CR1 C13 C14 . . . . -89.6(5) no C3 CR1 C14 C8 . . . . -122.4(5) no C3 CR1 C14 C13 . . . . 93.7(5) no C3 C2 CR1 C4 . . . . -29.3(4) no C3 C2 CR1 C5 . . . . -66.9(5) no C3 C2 CR1 C6 . . . . -103.8(5) no C3 C2 CR1 C8 . . . . 21.0(8) no C3 C2 CR1 C9 . . . . -94(1) no C3 C2 CR1 C10 . . . . -167.0(5) no C3 C2 CR1 C11 . . . . 161.0(4) no C3 C2 CR1 C12 . . . . 126.2(5) no C3 C2 CR1 C13 . . . . 88.5(5) no C3 C2 CR1 C14 . . . . 54.3(5) no C3 C2 C1 C6 . . . . 0(1) no C3 C4 CR1 C5 . . . . 131.9(7) no C3 C4 CR1 C6 . . . . 102.9(5) no C3 C4 CR1 C8 . . . . -126.3(5) no C3 C4 CR1 C9 . . . . -161.1(5) no C3 C4 CR1 C10 . . . . 169.9(5) no C3 C4 CR1 C11 . . . . 111(1) no C3 C4 CR1 C12 . . . . -25.0(8) no C3 C4 CR1 C13 . . . . -56.2(5) no C3 C4 CR1 C14 . . . . -88.7(5) no C3 C4 C5 C6 . . . . 1(1) no C4 CR1 C1 C6 . . . . 66.8(4) no C4 CR1 C5 C6 . . . . -131.9(6) no C4 CR1 C6 C5 . . . . 29.6(4) no C4 CR1 C6 C7 . . . . 142.5(8) no C4 CR1 C8 C9 . . . . -118.5(5) no C4 CR1 C8 C14 . . . . 96.9(5) no C4 CR1 C9 C8 . . . . 68.2(5) no C4 CR1 C9 C10 . . . . -147.9(5) no C4 CR1 C10 C9 . . . . 49.0(6) no C4 CR1 C10 C11 . . . . -166.5(4) no C4 CR1 C11 C10 . . . . 68(1) no C4 CR1 C11 C12 . . . . -145(1) no C4 CR1 C12 C11 . . . . 169.2(5) no C4 CR1 C12 C13 . . . . -48.3(7) no C4 CR1 C12 C15 . . . . 60.4(9) no data_S514 #------------------------------------------------------------------------------ _audit_creation_date '19100-09-26' _audit_creation_method 'by teXsan v1.7' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal Dalton _publ_contact_author ; Mark Whiteley ; _publ_contact_letter ; Complex 3b ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _publ_section_exptl_refinement ; 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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1993). J. Appl. Cryst., 26, 343. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1995)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan (MSC, 1995)' _computing_publication_material 'teXsan (MSC, 1995)' #------------------------------------------------------------------------------ _cell_length_a 12.747(5) _cell_length_b 12.697(4) _cell_length_c 14.317(5) _cell_angle_alpha 90 _cell_angle_beta 93.22(3) _cell_angle_gamma 90 _cell_volume 2313(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 7.6 _cell_measurement_theta_max 9.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.766 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 615.32 _chemical_formula_analytical ? _chemical_formula_sum 'C21 H21 Cr F12 P2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1236.00 _exptl_absorpt_coefficient_mu 0.739 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.895 _exptl_special_details ; The scan width was (0.97+0.30tan\q)\% with an \w scan speed of 8\% per minute (up to 4 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.91 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -1 5 -4 3 1 -4 -3 1 _diffrn_reflns_number 4509 _reflns_number_total 4306 _reflns_number_observed 3115 _reflns_observed_criterion >3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00994 _diffrn_reflns_av_sigmaI/netI 0.060 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.06 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06143 _diffrn_orient_matrix_UB_12 -0.01640 _diffrn_orient_matrix_UB_13 0.03797 _diffrn_orient_matrix_UB_21 0.01332 _diffrn_orient_matrix_UB_22 -0.07703 _diffrn_orient_matrix_UB_23 -0.00779 _diffrn_orient_matrix_UB_31 0.04714 _diffrn_orient_matrix_UB_32 0.00036 _diffrn_orient_matrix_UB_33 0.05823 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 84 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 84 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cr 0 4 0.321 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F 0 48 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 8 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Cr1 0.77192(5) 0.20299(5) 0.01917(5) 0.0342(2) 1.000 . Uani d ? C1 0.6505(3) 0.1303(3) 0.1002(3) 0.049(1) 1.000 . Uani d ? C2 0.7387(4) 0.1497(4) 0.1603(3) 0.049(1) 1.000 . Uani d ? C3 0.7798(3) 0.2505(4) 0.1667(3) 0.049(1) 1.000 . Uani d ? C4 0.7337(4) 0.3312(3) 0.1140(3) 0.050(1) 1.000 . Uani d ? C5 0.6449(3) 0.3119(3) 0.0550(3) 0.050(1) 1.000 . Uani d ? C6 0.6003(3) 0.2114(4) 0.0481(3) 0.046(1) 1.000 . Uani d ? C7 0.5033(4) 0.1910(4) -0.0118(4) 0.074(2) 1.000 . Uani d ? C8 0.8992(3) 0.2910(4) -0.0373(3) 0.053(1) 1.000 . Uani d ? C9 0.8125(4) 0.2920(4) -0.1019(3) 0.050(1) 1.000 . Uani d ? C10 0.7481(3) 0.2088(4) -0.1304(3) 0.045(1) 1.000 . Uani d ? C11 0.7529(3) 0.1031(3) -0.1031(3) 0.038(1) 1.000 . Uani d ? C12 0.8244(3) 0.0510(3) -0.0400(3) 0.035(1) 1.000 . Uani d ? C13 0.9065(3) 0.1005(3) 0.0130(3) 0.041(1) 1.000 . Uani d ? C14 0.9397(3) 0.2054(4) 0.0140(3) 0.047(1) 1.000 . Uani d ? C15 0.8053(3) -0.0633(3) -0.0242(3) 0.036(1) 1.000 . Uani d ? C16 0.7736(3) -0.1272(3) -0.0987(3) 0.043(1) 1.000 . Uani d ? C17 0.7605(3) -0.2337(3) -0.0875(3) 0.047(1) 1.000 . Uani d ? C18 0.7785(3) -0.2804(3) -0.0010(3) 0.045(1) 1.000 . Uani d ? C19 0.8093(4) -0.2167(4) 0.0731(3) 0.050(1) 1.000 . Uani d ? C20 0.8233(3) -0.1099(3) 0.0625(3) 0.048(1) 1.000 . Uani d ? C21 0.7641(4) -0.3973(4) 0.0114(4) 0.068(2) 1.000 . Uani d ? H1 0.6239 0.0605 0.0946 0.058 1.000 . Uiso c ? H2 0.7702 0.0942 0.1964 0.058 1.000 . Uiso c ? H3 0.8397 0.2643 0.2074 0.059 1.000 . Uiso c ? H4 0.7627 0.4001 0.1180 0.060 1.000 . Uiso c ? H5 0.6143 0.3679 0.0190 0.059 1.000 . Uiso c ? H7a 0.5032 0.1200 -0.0327 0.089 1.000 . Uiso c ? H7b 0.4434 0.2031 0.0233 0.089 1.000 . Uiso c ? H7c 0.5013 0.2369 -0.0642 0.089 1.000 . Uiso c ? H8 0.9346 0.3562 -0.0273 0.064 1.000 . Uiso c ? H9 0.7957 0.3583 -0.1297 0.060 1.000 . Uiso c ? H10 0.6928 0.2260 -0.1750 0.054 1.000 . Uiso c ? H11 0.6996 0.0595 -0.1315 0.046 1.000 . Uiso c ? H13 0.9458 0.0553 0.0547 0.049 1.000 . Uiso c ? H14 0.9983 0.2206 0.0557 0.057 1.000 . Uiso c ? H16 0.7607 -0.0968 -0.1589 0.051 1.000 . Uiso c ? H17 0.7387 -0.2757 -0.1399 0.057 1.000 . Uiso c ? H19 0.8212 -0.2472 0.1333 0.060 1.000 . Uiso c ? H20 0.8454 -0.0681 0.1150 0.058 1.000 . Uiso c ? H21a 0.7116 -0.4096 0.0546 0.081 1.000 . Uiso c ? H21b 0.7432 -0.4283 -0.0471 0.081 1.000 . Uiso c ? H21c 0.8285 -0.4278 0.0345 0.081 1.000 . Uiso c ? P2 1.0181(1) 0.0133(1) 0.29877(9) 0.0543(4) 1.000 . Uani d ? F7 1.1361(8) 0.039(1) 0.3126(9) 0.110(5) 0.600 . Uani d ? F8 0.9957(9) 0.045(1) 0.3991(6) 0.124(4) 0.600 . Uani d ? F9 1.0400(8) -0.0984(7) 0.335(1) 0.112(4) 0.600 . Uani d ? F10 0.8985(7) -0.010(1) 0.284(1) 0.079(3) 0.600 . Uani d ? F11 0.992(1) 0.1232(8) 0.258(1) 0.137(5) 0.600 . Uani d ? F12 1.0372(8) -0.026(1) 0.1992(7) 0.108(4) 0.600 . Uani d ? F13 1.012(1) 0.060(3) 0.200(1) 0.144(9) 0.400 . Uani d ? F14 1.028(1) -0.042(3) 0.394(2) 0.155(9) 0.400 . Uani d ? F15 1.096(3) -0.061(2) 0.269(2) 0.27(1) 0.400 . Uani d ? F16 1.101(2) 0.091(2) 0.328(2) 0.153(9) 0.400 . Uani d ? F17 0.950(2) 0.099(2) 0.332(3) 0.26(2) 0.400 . Uani d ? F18 0.918(2) -0.050(2) 0.275(2) 0.18(1) 0.400 . Uani d ? P1 0.50648(10) 0.0184(1) -0.28017(9) 0.0472(4) 1.000 . Uani d ? F1 0.6264(2) 0.0062(2) -0.2974(2) 0.083(1) 1.000 . Uani d ? F2 0.5312(2) -0.0028(3) -0.1723(2) 0.085(1) 1.000 . Uani d ? F3 0.4879(3) -0.1013(2) -0.2940(2) 0.106(1) 1.000 . Uani d ? F4 0.4818(3) 0.0395(3) -0.3863(2) 0.121(1) 1.000 . Uani d ? F5 0.3861(2) 0.0312(2) -0.2609(2) 0.089(1) 1.000 . Uani d ? F6 0.5254(3) 0.1383(2) -0.2641(3) 0.106(1) 1.000 G Uani 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr1 0.0309(4) 0.0335(4) 0.0387(4) 0.0003(3) 0.0055(3) 0.0002(3) C1 0.049(3) 0.047(3) 0.052(3) -0.007(2) 0.025(2) 0.003(2) C2 0.051(3) 0.057(3) 0.039(3) 0.007(2) 0.011(2) 0.011(2) C3 0.048(3) 0.063(3) 0.036(3) -0.002(2) 0.003(2) -0.009(2) C4 0.056(3) 0.041(3) 0.053(3) 0.001(2) 0.010(2) -0.014(2) C5 0.048(3) 0.048(3) 0.054(3) 0.018(2) 0.011(2) 0.000(2) C6 0.032(2) 0.062(3) 0.045(3) 0.003(2) 0.011(2) -0.006(2) C7 0.034(3) 0.110(5) 0.077(4) 0.000(3) 0.003(3) -0.011(3) C8 0.048(3) 0.052(3) 0.061(3) -0.021(3) 0.019(2) -0.002(3) C9 0.058(3) 0.048(3) 0.046(3) -0.004(3) 0.015(2) 0.012(2) C10 0.052(3) 0.049(3) 0.034(2) 0.002(2) 0.005(2) 0.005(2) C11 0.038(2) 0.040(3) 0.035(2) -0.001(2) 0.002(2) -0.006(2) C12 0.030(2) 0.040(2) 0.036(2) 0.004(2) 0.007(2) -0.005(2) C13 0.027(2) 0.044(3) 0.051(3) 0.007(2) 0.004(2) -0.005(2) C14 0.027(2) 0.054(3) 0.061(3) -0.003(2) 0.009(2) -0.007(3) C15 0.033(2) 0.039(2) 0.038(2) 0.005(2) 0.001(2) -0.003(2) C16 0.043(3) 0.047(3) 0.038(2) 0.004(2) 0.003(2) 0.000(2) C17 0.047(3) 0.043(3) 0.052(3) 0.001(2) 0.004(2) -0.010(2) C18 0.036(2) 0.041(3) 0.059(3) 0.004(2) 0.005(2) 0.003(2) C19 0.061(3) 0.048(3) 0.042(3) 0.007(2) 0.000(2) 0.007(2) C20 0.055(3) 0.044(3) 0.045(3) 0.005(2) -0.004(2) -0.005(2) C21 0.071(4) 0.046(3) 0.086(4) -0.006(3) 0.003(3) 0.007(3) P2 0.0484(8) 0.0726(10) 0.0413(7) -0.0126(7) -0.0032(6) 0.0072(7) F7 0.038(4) 0.19(2) 0.097(8) -0.042(7) -0.020(4) 0.055(10) F8 0.130(9) 0.19(1) 0.054(5) 0.003(8) -0.009(5) -0.043(7) F9 0.109(7) 0.082(5) 0.15(1) 0.021(4) 0.015(8) 0.050(6) F10 0.028(3) 0.127(9) 0.081(6) 0.007(5) 0.005(4) 0.025(6) F11 0.15(1) 0.070(6) 0.18(1) -0.001(6) -0.01(1) 0.056(7) F12 0.082(5) 0.19(1) 0.049(5) 0.009(7) 0.017(4) -0.025(7) F13 0.09(1) 0.27(3) 0.07(1) -0.07(2) -0.028(9) 0.09(2) F14 0.069(9) 0.29(3) 0.10(1) -0.04(2) -0.008(9) 0.13(2) F15 0.42(4) 0.20(2) 0.21(3) 0.20(3) 0.16(3) 0.03(2) F16 0.19(3) 0.13(2) 0.14(1) -0.10(2) -0.05(2) -0.01(1) F17 0.22(3) 0.24(3) 0.34(4) 0.11(2) 0.10(3) -0.05(3) F18 0.21(2) 0.23(3) 0.08(1) -0.18(2) -0.04(2) 0.04(1) P1 0.0444(7) 0.0506(8) 0.0462(7) 0.0004(6) -0.0004(6) 0.0019(6) F1 0.056(2) 0.111(3) 0.084(2) 0.014(2) 0.021(2) 0.006(2) F2 0.061(2) 0.141(3) 0.051(2) -0.024(2) -0.006(2) 0.012(2) F3 0.127(3) 0.060(2) 0.131(3) -0.020(2) 0.019(2) -0.024(2) F4 0.100(3) 0.206(4) 0.054(2) -0.039(3) -0.018(2) 0.042(2) F5 0.044(2) 0.114(3) 0.111(3) 0.012(2) 0.008(2) 0.045(2) F6 0.114(3) 0.047(2) 0.161(4) -0.008(2) 0.042(3) -0.007(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|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 3115 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_obs 0.0455 _refine_ls_wR_factor_all 0.0444 _refine_ls_wR_factor_obs 0.0426 _refine_ls_goodness_of_fit_all 2.322 _refine_ls_goodness_of_fit_obs 2.593 _refine_ls_shift/esd_max 0.0180 _refine_ls_shift/esd_mean 0.0020 _refine_diff_density_min -0.29 _refine_diff_density_max 0.35 #------------------------------------------------------------------------------ _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 CR1 C1 2.191(4) . . yes CR1 C2 2.195(4) . . yes CR1 C3 2.194(4) . . yes CR1 C4 2.192(4) . . yes CR1 C5 2.211(4) . . yes CR1 C6 2.252(4) . . yes CR1 C8 2.164(5) . . yes CR1 C9 2.156(4) . . yes CR1 C10 2.148(4) . . yes CR1 C11 2.164(4) . . yes CR1 C12 2.225(4) . . yes CR1 C13 2.159(4) . . yes CR1 C14 2.144(4) . . yes C1 C2 1.399(6) . . yes C1 C6 1.405(6) . . yes C1 H1 0.95 . . no C2 C3 1.383(7) . . yes C2 H2 0.95 . . no C3 C4 1.384(6) . . yes C3 H3 0.95 . . no C4 C5 1.395(6) . . yes C4 H4 0.95 . . no C5 C6 1.398(6) . . yes C5 H5 0.95 . . no C6 C7 1.488(6) . . yes C7 H7a 0.95 . . no C7 H7b 0.95 . . no C7 H7c 0.95 . . no C8 C9 1.401(6) . . yes C8 C14 1.395(6) . . yes C8 H8 0.95 . . no C9 C10 1.385(6) . . yes C9 H9 0.95 . . no C10 C11 1.398(6) . . yes C10 H10 0.95 . . no C11 C12 1.412(5) . . yes C11 H11 0.95 . . no C12 C13 1.406(5) . . yes C12 C15 1.491(6) . . yes C13 C14 1.397(6) . . yes C13 H13 0.95 . . no C14 H14 0.95 . . no C15 C16 1.382(6) . . yes C15 C20 1.382(6) . . yes C16 C17 1.372(6) . . yes C16 H16 0.95 . . no C17 C18 1.381(6) . . yes C17 H17 0.95 . . no C18 C19 1.374(6) . . yes C18 C21 1.508(6) . . yes C19 C20 1.377(6) . . yes C19 H19 0.95 . . no C20 H20 0.95 . . no C21 H21a 0.95 . . no C21 H21b 0.95 . . no C21 H21c 0.95 . . no P2 F7 1.54(1) . . yes P2 F8 1.53(1) . . yes P2 F9 1.53(1) . . yes P2 F10 1.556(9) . . yes P2 F11 1.54(1) . . yes P2 F12 1.54(1) . . yes P2 F13 1.53(2) . . yes P2 F14 1.53(3) . . yes P2 F15 1.45(3) . . yes P2 F16 1.49(2) . . yes P2 F17 1.49(3) . . yes P2 F18 1.53(2) . . yes F7 F15 1.49(3) . . yes F7 F16 0.83(3) . . yes F8 F14 1.19(4) . . yes F8 F17 1.28(4) . . yes F9 F14 1.12(3) . . yes F9 F15 1.31(4) . . yes F10 F17 1.67(3) . . yes F10 F18 0.59(3) . . yes F11 F13 1.20(3) . . yes F11 F17 1.26(4) . . yes F12 F13 1.14(4) . . yes F12 F15 1.29(3) . . yes P1 F1 1.570(3) . . yes P1 F2 1.582(3) . . yes P1 F3 1.550(3) . . yes P1 F4 1.557(3) . . yes P1 F5 1.583(3) . . yes P1 F6 1.556(3) . . 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 C1 CR1 C2 37.2(2) . . . yes C1 CR1 C3 66.5(2) . . . yes C1 CR1 C4 78.3(2) . . . yes C1 CR1 C5 65.9(2) . . . yes C1 CR1 C6 36.8(2) . . . yes C1 CR1 C8 169.3(2) . . . yes C1 CR1 C9 148.8(2) . . . yes C1 CR1 C10 118.6(2) . . . yes C1 CR1 C11 97.5(2) . . . yes C1 CR1 C12 94.1(2) . . . yes C1 CR1 C13 110.8(2) . . . yes C1 CR1 C14 139.5(2) . . . yes C2 CR1 C3 36.7(2) . . . yes C2 CR1 C4 66.3(2) . . . yes C2 CR1 C5 78.3(2) . . . yes C2 CR1 C6 66.8(2) . . . yes C2 CR1 C8 133.7(2) . . . yes C2 CR1 C9 165.7(2) . . . yes C2 CR1 C10 154.9(2) . . . yes C2 CR1 C11 123.1(2) . . . yes C2 CR1 C12 99.2(2) . . . yes C2 CR1 C13 92.7(2) . . . yes C2 CR1 C14 106.3(2) . . . yes C3 CR1 C4 36.8(2) . . . yes C3 CR1 C5 66.4(2) . . . yes C3 CR1 C6 78.6(2) . . . yes C3 CR1 C8 102.9(2) . . . yes C3 CR1 C9 129.0(2) . . . yes C3 CR1 C10 161.3(2) . . . yes C3 CR1 C11 159.5(2) . . . yes C3 CR1 C12 127.3(2) . . . yes C3 CR1 C13 102.2(2) . . . yes C3 CR1 C14 92.2(2) . . . yes C4 CR1 C5 36.9(2) . . . yes C4 CR1 C6 66.4(2) . . . yes C4 CR1 C8 92.6(2) . . . yes C4 CR1 C9 100.4(2) . . . yes C4 CR1 C10 124.6(2) . . . yes C4 CR1 C11 156.6(2) . . . yes C4 CR1 C12 164.1(2) . . . yes C4 CR1 C13 132.7(2) . . . yes C4 CR1 C14 105.5(2) . . . yes C5 CR1 C6 36.5(2) . . . yes C5 CR1 C8 109.8(2) . . . yes C5 CR1 C9 94.1(2) . . . yes C5 CR1 C10 98.4(2) . . . yes C5 CR1 C11 120.3(2) . . . yes C5 CR1 C12 150.5(2) . . . yes C5 CR1 C13 168.6(2) . . . yes C5 CR1 C14 138.1(2) . . . yes C6 CR1 C8 143.2(2) . . . yes C6 CR1 C9 113.7(2) . . . yes C6 CR1 C10 95.6(2) . . . yes C6 CR1 C11 96.4(2) . . . yes C6 CR1 C12 115.3(2) . . . yes C6 CR1 C13 144.9(2) . . . yes C6 CR1 C14 170.7(2) . . . yes C8 CR1 C9 37.8(2) . . . yes C8 CR1 C10 71.1(2) . . . yes C8 CR1 C11 93.0(2) . . . yes C8 CR1 C12 93.3(2) . . . yes C8 CR1 C13 71.5(2) . . . yes C8 CR1 C14 37.8(2) . . . yes C9 CR1 C10 37.6(2) . . . yes C9 CR1 C11 71.2(2) . . . yes C9 CR1 C12 93.3(2) . . . yes C9 CR1 C13 93.2(2) . . . yes C9 CR1 C14 71.3(2) . . . yes C10 CR1 C11 37.8(2) . . . yes C10 CR1 C12 71.3(2) . . . yes C10 CR1 C13 92.7(2) . . . yes C10 CR1 C14 92.9(2) . . . yes C11 CR1 C12 37.5(1) . . . yes C11 CR1 C13 70.5(1) . . . yes C11 CR1 C14 92.7(2) . . . yes C12 CR1 C13 37.4(1) . . . yes C12 CR1 C14 71.2(2) . . . yes C13 CR1 C14 37.9(2) . . . yes CR1 C1 C2 71.6(3) . . . yes CR1 C1 C6 74.0(3) . . . yes CR1 C1 H1 127.4 . . . no C2 C1 C6 121.6(4) . . . yes C2 C1 H1 119.2 . . . no C6 C1 H1 119.2 . . . no CR1 C2 C1 71.2(3) . . . yes CR1 C2 C3 71.6(3) . . . yes CR1 C2 H2 129.2 . . . no C1 C2 C3 119.5(4) . . . yes C1 C2 H2 120.3 . . . no C3 C2 H2 120.3 . . . no CR1 C3 C2 71.7(3) . . . yes CR1 C3 C4 71.5(3) . . . yes CR1 C3 H3 129.2 . . . no C2 C3 C4 120.1(4) . . . yes C2 C3 H3 120.0 . . . no C4 C3 H3 120.0 . . . no CR1 C4 C3 71.7(3) . . . yes CR1 C4 C5 72.3(3) . . . yes CR1 C4 H4 128.5 . . . no C3 C4 C5 120.3(4) . . . yes C3 C4 H4 119.8 . . . no C5 C4 H4 119.9 . . . no CR1 C5 C4 70.8(3) . . . yes CR1 C5 C6 73.4(3) . . . yes CR1 C5 H5 128.7 . . . no C4 C5 C6 121.1(4) . . . yes C4 C5 H5 119.5 . . . no C6 C5 H5 119.5 . . . no CR1 C6 C1 69.2(2) . . . yes CR1 C6 C5 70.1(2) . . . yes CR1 C6 C7 132.1(3) . . . yes C1 C6 C5 117.4(4) . . . yes C1 C6 C7 121.2(4) . . . yes C5 C6 C7 121.4(4) . . . yes C6 C7 H7a 109.5 . . . no C6 C7 H7b 109.5 . . . no C6 C7 H7c 109.5 . . . no H7a C7 H7b 109.5 . . . no H7a C7 H7c 109.5 . . . no H7b C7 H7c 109.5 . . . no CR1 C8 C9 70.8(3) . . . yes CR1 C8 C14 70.3(3) . . . yes CR1 C8 H8 138.9 . . . no C9 C8 C14 127.6(4) . . . yes C9 C8 H8 116.2 . . . no C14 C8 H8 116.2 . . . no CR1 C9 C8 71.4(3) . . . yes CR1 C9 C10 70.9(2) . . . yes CR1 C9 H9 137.9 . . . no C8 C9 C10 128.3(4) . . . yes C8 C9 H9 115.8 . . . no C10 C9 H9 115.8 . . . no CR1 C10 C9 71.6(2) . . . yes CR1 C10 C11 71.7(2) . . . yes CR1 C10 H10 137.4 . . . no C9 C10 C11 129.3(4) . . . yes C9 C10 H10 115.3 . . . no C11 C10 H10 115.3 . . . no CR1 C11 C10 70.5(2) . . . yes CR1 C11 C12 73.6(2) . . . yes CR1 C11 H11 137.1 . . . no C10 C11 C12 130.2(4) . . . yes C10 C11 H11 114.9 . . . no C12 C11 H11 114.9 . . . no CR1 C12 C11 68.9(2) . . . yes CR1 C12 C13 68.8(2) . . . yes CR1 C12 C15 137.0(3) . . . yes C11 C12 C13 124.8(4) . . . yes C11 C12 C15 116.7(3) . . . yes C13 C12 C15 118.4(3) . . . yes CR1 C13 C12 73.9(2) . . . yes CR1 C13 C14 70.5(2) . . . yes CR1 C13 H13 136.8 . . . no C12 C13 C14 130.4(4) . . . yes C12 C13 H13 114.8 . . . no C14 C13 H13 114.8 . . . no CR1 C14 C8 71.9(2) . . . yes CR1 C14 C13 71.7(2) . . . yes CR1 C14 H14 137.1 . . . no C8 C14 C13 129.4(4) . . . yes C8 C14 H14 115.3 . . . no C13 C14 H14 115.3 . . . no C12 C15 C16 119.8(4) . . . yes C12 C15 C20 122.2(4) . . . yes C16 C15 C20 117.9(4) . . . yes C15 C16 C17 121.4(4) . . . yes C15 C16 H16 119.3 . . . no C17 C16 H16 119.3 . . . no C16 C17 C18 120.8(4) . . . yes C16 C17 H17 119.6 . . . no C18 C17 H17 119.6 . . . no C17 C18 C19 117.7(4) . . . yes C17 C18 C21 120.9(4) . . . yes C19 C18 C21 121.3(4) . . . yes C18 C19 C20 121.9(4) . . . yes C18 C19 H19 119.1 . . . no C20 C19 H19 119.1 . . . no C15 C20 C19 120.3(4) . . . yes C15 C20 H20 119.9 . . . no C19 C20 H20 119.9 . . . no C18 C21 H21a 109.5 . . . no C18 C21 H21b 109.5 . . . no C18 C21 H21c 109.5 . . . no H21a C21 H21b 109.5 . . . no H21a C21 H21c 109.5 . . . no H21b C21 H21c 109.5 . . . no F7 P2 F8 93.1(7) . . . yes F7 P2 F9 89.8(7) . . . yes F7 P2 F10 178.5(8) . . . yes F7 P2 F11 92.6(8) . . . yes F7 P2 F12 89.1(6) . . . yes F7 P2 F13 91.8(9) . . . yes F7 P2 F14 87.2(8) . . . yes F7 P2 F15 59(1) . . . yes F7 P2 F16 31(1) . . . yes F7 P2 F17 112(1) . . . yes F7 P2 F18 159(1) . . . yes F8 P2 F9 88.3(8) . . . yes F8 P2 F10 87.1(7) . . . yes F8 P2 F11 93.7(9) . . . yes F8 P2 F12 176.2(9) . . . yes F8 P2 F13 139(1) . . . yes F8 P2 F14 45(1) . . . yes F8 P2 F15 128(1) . . . yes F8 P2 F16 74(1) . . . yes F8 P2 F17 50(1) . . . yes F8 P2 F18 98(1) . . . yes F9 P2 F10 91.8(7) . . . yes F9 P2 F11 176.8(8) . . . yes F9 P2 F12 88.7(9) . . . yes F9 P2 F13 132(1) . . . yes F9 P2 F14 42(1) . . . yes F9 P2 F15 52(1) . . . yes F9 P2 F16 114.0(10) . . . yes F9 P2 F17 131(1) . . . yes F9 P2 F18 73(1) . . . yes F10 P2 F11 85.9(7) . . . yes F10 P2 F12 90.8(7) . . . yes F10 P2 F13 87.1(9) . . . yes F10 P2 F14 94.0(8) . . . yes F10 P2 F15 121(1) . . . yes F10 P2 F16 147(1) . . . yes F10 P2 F17 66(1) . . . yes F10 P2 F18 21(1) . . . yes F11 P2 F12 89.2(9) . . . yes F11 P2 F13 45(1) . . . yes F11 P2 F14 139(1) . . . yes F11 P2 F15 127(1) . . . yes F11 P2 F16 68(1) . . . yes F11 P2 F17 48(1) . . . yes F11 P2 F18 103(1) . . . yes F12 P2 F13 43(1) . . . yes F12 P2 F14 131(1) . . . yes F12 P2 F15 50(1) . . . yes F12 P2 F16 108(1) . . . yes F12 P2 F17 131(1) . . . yes F12 P2 F18 78(1) . . . yes F13 P2 F14 174(1) . . . yes F13 P2 F15 88(1) . . . yes F13 P2 F16 89(1) . . . yes F13 P2 F17 91(1) . . . yes F13 P2 F18 90(1) . . . yes F14 P2 F15 86(1) . . . yes F14 P2 F16 92(1) . . . yes F14 P2 F17 94(1) . . . yes F14 P2 F18 88(1) . . . yes F15 P2 F16 91(1) . . . yes F15 P2 F17 172(1) . . . yes F15 P2 F18 99(1) . . . yes F16 P2 F17 81(1) . . . yes F16 P2 F18 169(1) . . . yes F17 P2 F18 87(1) . . . yes P2 F7 F15 57(1) . . . yes P2 F7 F16 70(1) . . . yes F15 F7 F16 127(2) . . . yes P2 F8 F14 66(1) . . . yes P2 F8 F17 62(1) . . . yes F14 F8 F17 126(2) . . . yes P2 F9 F14 68(1) . . . yes P2 F9 F15 60(1) . . . yes F14 F9 F15 114(2) . . . yes P2 F10 F17 54(1) . . . yes P2 F10 F18 76(2) . . . yes F17 F10 F18 130(2) . . . yes P2 F11 F13 66(1) . . . yes P2 F11 F17 63(1) . . . yes F13 F11 F17 123(2) . . . yes P2 F12 F13 67(1) . . . yes P2 F12 F15 60(1) . . . yes F13 F12 F15 118(1) . . . yes P2 F13 F11 67(1) . . . yes P2 F13 F12 68(1) . . . yes F11 F13 F12 136(2) . . . yes P2 F14 F8 67(1) . . . yes P2 F14 F9 68(1) . . . yes F8 F14 F9 134(2) . . . yes P2 F15 F7 63(1) . . . yes P2 F15 F9 67(1) . . . yes P2 F15 F12 68(1) . . . yes F7 F15 F9 101(2) . . . yes F7 F15 F12 101(1) . . . yes F9 F15 F12 111(2) . . . yes P2 F16 F7 77(1) . . . yes P2 F17 F8 66(1) . . . yes P2 F17 F10 58(1) . . . yes P2 F17 F11 67(1) . . . yes F8 F17 F10 91(1) . . . yes F8 F17 F11 124(2) . . . yes F10 F17 F11 91(2) . . . yes P2 F18 F10 81(2) . . . yes F1 P1 F2 89.7(2) . . . yes F1 P1 F3 91.5(2) . . . yes F1 P1 F4 90.5(2) . . . yes F1 P1 F5 179.0(2) . . . yes F1 P1 F6 88.6(2) . . . yes F2 P1 F3 88.7(2) . . . yes F2 P1 F4 179.8(2) . . . yes F2 P1 F5 89.4(2) . . . yes F2 P1 F6 90.1(2) . . . yes F3 P1 F4 91.3(2) . . . yes F3 P1 F5 88.8(2) . . . yes F3 P1 F6 178.8(2) . . . yes F4 P1 F5 90.4(2) . . . yes F4 P1 F6 89.9(2) . . . yes F5 P1 F6 91.0(2) . . . 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 C1 F2 3.052(5) . 3_655 no C1 F5 3.136(5) . 3_655 no C2 F5 3.185(6) . 3_655 no C2 F10 3.31(1) . . no C3 F5 3.230(6) . 4 no C3 F11 3.35(1) . . no C4 F18 2.98(3) . 2_655 no C4 F10 3.06(1) . 2_655 no C4 F5 3.104(5) . 4 no C5 F14 3.00(3) . 2_655 no C5 F9 3.12(1) . 2_655 no C5 F18 3.14(3) . 2_655 no C5 F10 3.30(2) . 2_655 no C8 F4 3.188(6) . 4 no C8 F3 3.188(6) . 2_654 no C9 F16 3.19(2) . 4_454 no C9 F1 3.195(5) . 2_654 no C9 F7 3.29(1) . 4_454 no C9 F3 3.310(6) . 2_654 no C10 F16 3.19(2) . 4_454 no C11 F15 3.18(3) . 3_755 no C11 F12 3.23(1) . 3_755 no C11 F2 3.234(5) . . no C12 F12 2.98(1) . 3_755 no C13 F13 2.97(2) . . no C13 F12 3.30(1) . 3_755 no C14 F13 3.33(3) . . no C16 F13 3.27(2) . 3_755 no C20 F18 3.30(2) . . no F7 F1 3.10(1) . 3_755 no F8 F14 3.00(2) . 3_756 no F8 F8 3.11(2) . 3_756 no F11 F6 3.08(1) . 4 no F14 F14 3.34(5) . 3_756 no #------------------------------------------------