data_5000336 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C22 H20 B2 F8 N4' _chemical_formula_moiety ? _chemical_formula_weight 514.037 _cell_length_a 9.341(7) _cell_length_b 11.460(14) _cell_length_c 5.383(6) _cell_angle_alpha 95.73(10) _cell_angle_beta 105.82(11) _cell_angle_gamma 90.06(5) _cell_volume 551.4(11) _cell_formula_units_Z 1 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 9.73 _cell_measurement_theta_max 10.47 _cell_measurement_temperature 173. _exptl_crystal_colour colorless _exptl_crystal_description irregular _exptl_crystal_size_max .30 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .25 _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 262 _exptl_absorpt_coefficient_mu 0.1394 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 173. _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4434 _diffrn_reflns_av_R_equivalents 0.097 _diffrn_reflns_theta_min 3.57475 _diffrn_reflns_theta_max 24.9983 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_standards_number 4 _diffrn_standards_decay_% 19.8 _diffrn_standards_interval_count 500 _reflns_number_total 1943 _reflns_number_gt 1016 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F F 0.014 0.01 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 866 _refine_ls_number_parameters 164 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef -0.000011(3) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0707 _refine_ls_wR_factor_ref 0.0719 _refine_ls_goodness_of_fit_ref 1.6417 _refine_ls_shift/su_max 0.078 _refine_diff_density_max 0.38 _refine_diff_density_min -0.47 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_disorder_group _atom_site_disorder_assembly B1 B 0.2303(7) 0.6797(7) 0.1845(13) 0.050(3) Uani 1 0 . F2 F 0.1107(3) 0.6051(3) 0.1450(6) 0.0603(15) Uani 1 0 . F3 F 0.3441(3) 0.6254(3) 0.1020(6) 0.0541(13) Uani 1 0 . F4 F 0.2841(4) 0.7220(4) 0.4443(6) 0.0663(15) Uani 1 0 . F5 F 0.1867(4) 0.7775(3) 0.0426(7) 0.0671(15) Uani 1 0 . C6 C 0.9465(7) 1.0295(5) 0.3974(12) 0.056(3) Uani 1 0 . C7 C 0.8115(6) 0.9527(5) 0.2605(11) 0.044(2) Uani 1 0 . C8 C 0.6765(7) 0.9644(6) 0.3216(12) 0.053(3) Uani 1 0 . C9 C 0.5574(7) 0.8922(6) 0.1860(12) 0.054(3) Uani 1 0 . C10 C 0.5740(6) 0.8094(5) -0.0104(11) 0.044(2) Uani 1 0 . C11 C 0.7120(6) 0.8031(5) -0.0552(10) 0.036(2) Uani 1 0 . N12 N 0.8285(5) 0.8716(4) 0.0756(9) 0.0393(17) Uani 1 0 . C13 C 0.7435(5) 0.7176(4) -0.2598(9) 0.0332(19) Uani 1 0 . C14 C 0.6417(6) 0.6471(5) -0.4439(11) 0.043(2) Uani 1 0 . C15 C 0.6856(6) 0.5764(5) -0.6356(10) 0.045(2) Uani 1 0 . C16 C 0.8325(6) 0.5814(5) -0.6404(11) 0.041(2) Uani 1 0 . C17 C 0.9328(6) 0.6513(5) -0.4529(11) 0.042(2) Uani 1 0 . N18 N 0.8868(4) 0.7172(4) -0.2690(8) 0.0359(17) Uani 1 0 . H1 H 0.9818 1.0488 0.2561 0.0783 Uiso 1 0 . H2 H 0.9028 1.0955 0.468 0.0502 Uiso 1 0 . H3 H 0.667 1.0205 0.4576 0.0788 Uiso 1 0 . H4 H 0.4642 0.8996 0.2245 0.0802 Uiso 1 0 . H5 H 0.4959 0.7563 -0.1071 0.0682 Uiso 1 0 . H6 H 0.5408 0.6475 -0.4397 0.0669 Uiso 1 0 . H7 H 0.6181 0.5225 -0.7568 0.0702 Uiso 1 0 . H8 H 0.8599 0.5377 -0.779 0.0692 Uiso 1 0 . H9 H 1.035 0.6522 -0.4489 0.0653 Uiso 1 0 . H10 H 0.9579 0.7662 -0.1415 0.0626 Uiso 1 0 .