data_global _audit_creation_date 07-08-17 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'RPS_I_47_L_0m in P2(1)' _chemical_name_systematic ? _chemical_melting_point ? #looking for refcif # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ #end of refcif _cell_length_a 10.4903(7) _cell_length_b 10.5136(7) _cell_length_c 12.9337(8) _cell_angle_alpha 90 _cell_angle_beta 107.703(4) _cell_angle_gamma 90 _cell_volume 1358.92(16) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' 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' 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' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C15 H13 Br1 O4 # Dc = 1.65 Fooo = 680.00 Mu = 30.35 M = 674.34 # Found Formula = C15 H13 Br1 O4 # Dc = 1.65 FOOO = 680.00 Mu = 30.35 M = 674.34 _chemical_formula_sum 'C15 H13 Br1 O4' _chemical_formula_moiety 'C15 H13 Br1 O4' _chemical_compound_source ? _chemical_formula_weight 337.17 _cell_measurement_reflns_used 4353 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _cell_measurement_temperature 120 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_max 0.25 _exptl_crystal_density_diffrn 1.648 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 3.035 # Sheldrick geometric approximatio 0.48 0.70 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_T_max 0.70 _diffrn_measurement_device 'Bruker KappaCCD ApexII' _diffrn_measurement_device_type 'Area' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'SMART (Siemens, 1993)' _computing_cell_refinement 'SAINT (Siemens ,1995)' _computing_data_reduction 'SAINT (Siemens ,1995)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _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_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 120 _diffrn_reflns_number 21386 _reflns_number_total 6221 _diffrn_reflns_av_R_equivalents 0.089 # Number of reflections with Friedels Law is 3530 # Number of reflections without Friedels Law is 6221 # Theoretical number of reflections is about 3378 _diffrn_reflns_theta_min 2.038 _diffrn_reflns_theta_max 28.296 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.447 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min -14 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _oxford_diffrn_Wilson_B_factor 1.77 _oxford_diffrn_Wilson_scale 3.34 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.19 _refine_diff_density_max 1.10 # 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>-10.0\s(I) _refine_ls_number_reflns 6204 _refine_ls_number_restraints 1 _refine_ls_number_parameters 365 _oxford_refine_ls_R_factor_ref 0.0557 _refine_ls_wR_factor_ref 0.0852 _refine_ls_goodness_of_fit_ref 1.0657 _refine_ls_shift/su_max 0.000546 # The values computed from all data _oxford_reflns_number_all 6204 _refine_ls_R_factor_all 0.0557 _refine_ls_wR_factor_all 0.0852 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 4787 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_gt 0.0778 _refine_ls_abs_structure_Flack 0.061(11) _refine_ls_abs_structure_details 'Flack (1983), 2691 Friedel-pairs' # 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 'ad' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 22.0 24.1 8.36 2.08 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Siemens Industrial Automation, Inc (1993). SMART: Area-Detector Software Package; Madison, WI. Siemens Industrial Automation, Inc (1995). SAINT: Area-Detector Integration Software.; Madison, WI. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached 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 _oxford_atom_site_special_shape _atom_site_attached_hydrogens Br1 Br 0.62324(6) 0.68520(9) 0.73186(4) 0.0281 1.0000 Uani . . . . . . . Br11 Br 0.92168(5) 0.32196(9) -0.24222(4) 0.0281 1.0000 Uani . . . . . . . O1 O 0.6161(4) 0.6587(4) 0.0110(3) 0.0231 1.0000 Uani . . . . . . . O2 O 0.5156(4) 0.9447(3) 0.1206(3) 0.0200 1.0000 Uani . . . . . . . O3 O 0.4949(4) 0.8944(4) -0.0513(3) 0.0211 1.0000 Uani . . . . . . . O4 O 0.3345(4) 0.6499(4) -0.0137(3) 0.0228 1.0000 Uani . . . . . . . O101 O 1.0876(4) 0.2765(3) 0.5061(3) 0.0197 1.0000 Uani . . . . . . . O102 O 0.7534(3) 0.3457(4) 0.3348(3) 0.0231 1.0000 Uani . . . . . . . O103 O 0.8457(4) 0.3750(4) 0.5119(3) 0.0262 1.0000 Uani . . . . . . . O104 O 0.9937(4) 0.5749(4) 0.3910(3) 0.0277 1.0000 Uani . . . . . . . C1 C 0.5048(5) 0.6759(6) 0.1557(4) 0.0165 1.0000 Uani . . . . . . . C2 C 0.4833(5) 0.7776(5) 0.2365(4) 0.0172 1.0000 Uani . . . . . . . C3 C 0.5704(6) 0.8929(5) 0.2311(4) 0.0212 1.0000 Uani . . . . . . . C4 C 0.7114(5) 0.8528(5) 0.2488(4) 0.0224 1.0000 Uani . . . . . . . C5 C 0.7223(5) 0.7714(5) 0.1735(4) 0.0228 1.0000 Uani . . . . . . . C6 C 0.5911(5) 0.7371(5) 0.0896(4) 0.0177 1.0000 Uani . . . . . . . C7 C 0.5287(5) 0.8629(5) 0.0433(4) 0.0177 1.0000 Uani . . . . . . . C8 C 0.3715(5) 0.6263(5) 0.0826(4) 0.0176 1.0000 Uani . . . . . . . C9 C 0.2898(5) 0.5467(6) 0.1364(4) 0.0248 1.0000 Uani . . . . . . . C10 C 0.5131(5) 0.7381(5) 0.3562(4) 0.0165 1.0000 Uani . . . . . . . C11 C 0.6089(5) 0.6501(5) 0.4068(4) 0.0203 1.0000 Uani . . . . . . . C12 C 0.6423(5) 0.6313(5) 0.5197(4) 0.0211 1.0000 Uani . . . . . . . C13 C 0.5760(5) 0.7008(6) 0.5775(4) 0.0204 1.0000 Uani . . . . . . . C14 C 0.4763(5) 0.7862(5) 0.5274(4) 0.0214 1.0000 Uani . . . . . . . C15 C 0.4461(5) 0.8045(6) 0.4173(4) 0.0204 1.0000 Uani . . . . . . . C101 C 1.0214(5) 0.3699(5) 0.3268(4) 0.0144 1.0000 Uani . . . . . . . C102 C 0.8976(5) 0.3870(5) 0.2266(3) 0.0152 1.0000 Uani . . . . . . . C103 C 0.7876(5) 0.2964(5) 0.2392(4) 0.0169 1.0000 Uani . . . . . . . C104 C 0.8377(5) 0.1645(6) 0.2623(4) 0.0211 1.0000 Uani . . . . . . . C105 C 0.9408(5) 0.1554(5) 0.3520(4) 0.0218 1.0000 Uani . . . . . . . C106 C 0.9822(5) 0.2809(5) 0.4094(4) 0.0148 1.0000 Uani . . . . . . . C107 C 0.8572(5) 0.3386(6) 0.4268(4) 0.0186 1.0000 Uani . . . . . . . C108 C 1.0734(6) 0.4948(5) 0.3834(4) 0.0202 1.0000 Uani . . . . . . . C109 C 1.2202(6) 0.5118(6) 0.4319(4) 0.0301 1.0000 Uani . . . . . . . C110 C 0.9172(5) 0.3710(5) 0.1160(4) 0.0145 1.0000 Uani . . . . . . . C111 C 0.8405(5) 0.4473(5) 0.0320(4) 0.0190 1.0000 Uani . . . . . . . C112 C 0.8441(5) 0.4321(5) -0.0731(4) 0.0210 1.0000 Uani . . . . . . . C113 C 0.9252(5) 0.3418(6) -0.0949(4) 0.0202 1.0000 Uani . . . . . . . C114 C 1.0058(6) 0.2654(6) -0.0144(4) 0.0263 1.0000 Uani . . . . . . . C115 C 0.9988(5) 0.2794(6) 0.0920(4) 0.0231 1.0000 Uani . . . . . . . H1 H 0.539(5) 0.639(5) -0.026(4) 0.010(14) 1.0000 Uiso . . . . . . . H11 H 0.5530 0.6065 0.1962 0.0190 1.0000 Uiso R . . . . . . H21 H 0.3924 0.8036 0.2109 0.0206 1.0000 Uiso R . . . . . . H31 H 0.5659 0.9548 0.2833 0.0253 1.0000 Uiso R . . . . . . H41 H 0.7848 0.8813 0.3074 0.0255 1.0000 Uiso R . . . . . . H51 H 0.8059 0.7377 0.1725 0.0277 1.0000 Uiso R . . . . . . H91 H 0.1974 0.5570 0.0986 0.0295 1.0000 Uiso R . . . . . . H92 H 0.3138 0.4598 0.1349 0.0295 1.0000 Uiso R . . . . . . H93 H 0.3069 0.5734 0.2095 0.0295 1.0000 Uiso R . . . . . . H111 H 0.6530 0.6018 0.3658 0.0267 1.0000 Uiso R . . . . . . H121 H 0.7097 0.5719 0.5550 0.0248 1.0000 Uiso R . . . . . . H141 H 0.4294 0.8317 0.5680 0.0281 1.0000 Uiso R . . . . . . H151 H 0.3780 0.8635 0.3825 0.0242 1.0000 Uiso R . . . . . . H1011 H 1.0907 0.3305 0.3051 0.0184 1.0000 Uiso R . . . . . . H1021 H 0.8665 0.4715 0.2293 0.0196 1.0000 Uiso R . . . . . . H1031 H 0.7116 0.2992 0.1764 0.0202 1.0000 Uiso R . . . . . . H1041 H 0.8008 0.0942 0.2169 0.0279 1.0000 Uiso R . . . . . . H1051 H 0.9841 0.0773 0.3782 0.0254 1.0000 Uiso R . . . . . . H1091 H 1.2411 0.5998 0.4329 0.0374 1.0000 Uiso R . . . . . . H1092 H 1.2661 0.4672 0.3900 0.0374 1.0000 Uiso R . . . . . . H1093 H 1.2470 0.4797 0.5039 0.0374 1.0000 Uiso R . . . . . . H1111 H 0.7844 0.5107 0.0475 0.0233 1.0000 Uiso R . . . . . . H1121 H 0.7909 0.4850 -0.1293 0.0240 1.0000 Uiso R . . . . . . H1141 H 1.0633 0.2038 -0.0306 0.0312 1.0000 Uiso R . . . . . . H1151 H 1.0525 0.2267 0.1482 0.0262 1.0000 Uiso R . . . . . . H101 H 1.0631 0.2155 0.5374 0.0230 1.0000 Uiso R . . . . . . 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 Br1 0.0346(3) 0.0318(3) 0.0153(2) 0.0056(3) 0.0036(2) -0.0034(3) Br11 0.0223(3) 0.0523(4) 0.0102(2) -0.0010(3) 0.00583(18) 0.0031(3) O1 0.0205(19) 0.025(3) 0.0265(19) -0.0055(16) 0.0107(16) -0.0020(17) O2 0.031(2) 0.013(2) 0.0163(18) 0.0031(14) 0.0080(15) 0.0045(16) O3 0.032(2) 0.017(2) 0.0144(17) 0.0007(14) 0.0086(15) -0.0012(16) O4 0.0220(19) 0.026(2) 0.0177(17) 0.0016(14) 0.0020(14) -0.0019(16) O101 0.0273(19) 0.019(2) 0.0108(15) 0.0024(13) 0.0024(14) -0.0003(15) O102 0.0226(18) 0.037(3) 0.0112(15) -0.0022(15) 0.0070(13) 0.0005(18) O103 0.029(2) 0.036(3) 0.0155(18) -0.0001(16) 0.0102(16) 0.0007(18) O104 0.044(3) 0.018(2) 0.0220(19) -0.0050(16) 0.0105(18) 0.0008(19) C1 0.024(2) 0.007(2) 0.017(2) -0.003(2) 0.0035(18) -0.001(2) C2 0.019(2) 0.019(3) 0.013(2) -0.0015(18) 0.0029(18) -0.001(2) C3 0.032(3) 0.018(3) 0.012(2) 0.001(2) 0.003(2) 0.003(2) C4 0.027(3) 0.022(3) 0.015(2) 0.004(2) 0.000(2) -0.006(2) C5 0.015(2) 0.022(3) 0.030(3) 0.004(2) 0.005(2) -0.003(2) C6 0.021(3) 0.016(3) 0.015(2) -0.003(2) 0.004(2) 0.000(2) C7 0.016(2) 0.018(3) 0.019(2) -0.0010(18) 0.0061(18) -0.0054(19) C8 0.018(2) 0.012(3) 0.024(3) 0.000(2) 0.010(2) 0.002(2) C9 0.019(3) 0.030(3) 0.025(3) 0.002(2) 0.007(2) -0.004(2) C10 0.016(2) 0.017(3) 0.014(2) -0.0008(19) 0.0016(19) -0.001(2) C11 0.023(3) 0.017(3) 0.022(3) 0.0017(19) 0.007(2) 0.005(2) C12 0.020(3) 0.022(3) 0.020(3) 0.007(2) 0.005(2) 0.003(2) C13 0.022(3) 0.023(3) 0.014(2) 0.004(2) 0.0021(18) -0.009(2) C14 0.020(2) 0.030(4) 0.015(2) 0.002(2) 0.0060(19) 0.003(2) C15 0.017(2) 0.024(3) 0.019(2) -0.001(2) 0.0043(17) 0.002(2) C101 0.020(2) 0.013(3) 0.011(2) 0.0010(17) 0.0063(18) 0.0014(19) C102 0.019(2) 0.017(3) 0.010(2) -0.0010(18) 0.0049(17) 0.001(2) C103 0.018(2) 0.020(3) 0.013(2) 0.0018(18) 0.0045(17) -0.001(2) C104 0.027(3) 0.020(4) 0.017(2) -0.001(2) 0.007(2) -0.006(2) C105 0.029(3) 0.016(3) 0.021(2) 0.0006(19) 0.010(2) -0.002(2) C106 0.017(2) 0.014(3) 0.012(2) 0.0009(17) 0.0027(18) 0.0013(19) C107 0.021(2) 0.022(3) 0.014(2) 0.004(2) 0.0066(17) -0.002(2) C108 0.032(3) 0.018(3) 0.011(2) 0.0044(19) 0.008(2) -0.004(2) C109 0.037(3) 0.035(4) 0.021(3) -0.004(2) 0.012(2) -0.016(3) C110 0.018(2) 0.016(3) 0.011(2) 0.0016(17) 0.0054(18) 0.0004(19) C111 0.025(3) 0.016(3) 0.017(2) 0.000(2) 0.007(2) 0.002(2) C112 0.023(3) 0.023(3) 0.017(2) 0.002(2) 0.005(2) 0.003(2) C113 0.021(2) 0.030(3) 0.011(2) -0.003(2) 0.0061(17) -0.004(2) C114 0.025(3) 0.035(4) 0.019(3) -0.003(2) 0.006(2) 0.013(3) C115 0.024(3) 0.031(3) 0.012(2) 0.004(2) 0.0011(19) 0.012(2) _refine_ls_extinction_method 'None' _oxford_refine_ls_scale 0.5732(6) 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 Br1 . C13 . 1.912(5) yes Br11 . C113 . 1.906(4) yes O1 . C6 . 1.394(6) yes O1 . H1 . 0.83(5) no O2 . C3 . 1.473(6) yes O2 . C7 . 1.358(6) yes O3 . C7 . 1.211(6) yes O4 . C8 . 1.212(6) yes O101 . C106 . 1.396(5) yes O101 . H101 . 0.840 no O102 . C103 . 1.482(5) yes O102 . C107 . 1.349(6) yes O103 . C107 . 1.205(6) yes O104 . C108 . 1.211(7) yes C1 . C2 . 1.558(7) yes C1 . C6 . 1.561(7) yes C1 . C8 . 1.523(7) yes C1 . H11 . 0.950 no C2 . C3 . 1.531(7) yes C2 . C10 . 1.541(7) yes C2 . H21 . 0.950 no C3 . C4 . 1.487(8) yes C3 . H31 . 0.950 no C4 . C5 . 1.326(8) yes C4 . H41 . 0.950 no C5 . C6 . 1.514(7) yes C5 . H51 . 0.950 no C6 . C7 . 1.516(7) yes C8 . C9 . 1.510(7) yes C9 . H91 . 0.950 no C9 . H92 . 0.950 no C9 . H93 . 0.950 no C10 . C11 . 1.376(7) yes C10 . C15 . 1.395(7) yes C11 . C12 . 1.407(7) yes C11 . H111 . 0.950 no C12 . C13 . 1.377(7) yes C12 . H121 . 0.950 no C13 . C14 . 1.381(7) yes C14 . C15 . 1.375(7) yes C14 . H141 . 0.950 no C15 . H151 . 0.950 no C101 . C102 . 1.541(6) yes C101 . C106 . 1.567(7) yes C101 . C108 . 1.522(7) yes C101 . H1011 . 0.950 no C102 . C103 . 1.542(7) yes C102 . C110 . 1.515(6) yes C102 . H1021 . 0.950 no C103 . C104 . 1.481(8) yes C103 . H1031 . 0.950 no C104 . C105 . 1.328(7) yes C104 . H1041 . 0.950 no C105 . C106 . 1.511(7) yes C105 . H1051 . 0.950 no C106 . C107 . 1.522(7) yes C108 . C109 . 1.486(8) yes C109 . H1091 . 0.950 no C109 . H1092 . 0.950 no C109 . H1093 . 0.950 no C110 . C111 . 1.393(7) yes C110 . C115 . 1.385(7) yes C111 . C112 . 1.381(7) yes C111 . H1111 . 0.950 no C112 . C113 . 1.361(7) yes C112 . H1121 . 0.950 no C113 . C114 . 1.381(7) yes C114 . C115 . 1.409(7) yes C114 . H1141 . 0.950 no C115 . H1151 . 0.950 no 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 C6 . O1 . H1 . 102(4) no C3 . O2 . C7 . 112.5(4) yes C106 . O101 . H101 . 100.5 no C103 . O102 . C107 . 112.4(4) yes C2 . C1 . C6 . 108.1(4) yes C2 . C1 . C8 . 111.1(4) yes C6 . C1 . C8 . 112.2(4) yes C2 . C1 . H11 . 108.6 no C6 . C1 . H11 . 108.6 no C8 . C1 . H11 . 108.2 no C1 . C2 . C3 . 107.6(4) yes C1 . C2 . C10 . 117.5(4) yes C3 . C2 . C10 . 108.5(4) yes C1 . C2 . H21 . 107.4 no C3 . C2 . H21 . 107.9 no C10 . C2 . H21 . 107.6 no C2 . C3 . O2 . 105.9(4) yes C2 . C3 . C4 . 110.4(4) yes O2 . C3 . C4 . 109.3(4) yes C2 . C3 . H31 . 110.5 no O2 . C3 . H31 . 110.3 no C4 . C3 . H31 . 110.3 no C3 . C4 . C5 . 111.9(5) yes C3 . C4 . H41 . 124.0 no C5 . C4 . H41 . 124.1 no C4 . C5 . C6 . 114.7(5) yes C4 . C5 . H51 . 122.5 no C6 . C5 . H51 . 122.8 no C1 . C6 . C5 . 104.9(4) yes C1 . C6 . O1 . 115.2(4) yes C5 . C6 . O1 . 109.4(4) yes C1 . C6 . C7 . 108.9(4) yes C5 . C6 . C7 . 105.3(4) yes O1 . C6 . C7 . 112.4(4) yes C6 . C7 . O2 . 112.9(4) yes C6 . C7 . O3 . 126.6(5) yes O2 . C7 . O3 . 120.4(5) yes C1 . C8 . O4 . 121.0(5) yes C1 . C8 . C9 . 116.5(4) yes O4 . C8 . C9 . 122.5(5) yes C8 . C9 . H91 . 109.4 no C8 . C9 . H92 . 109.5 no H91 . C9 . H92 . 109.5 no C8 . C9 . H93 . 109.5 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no C2 . C10 . C11 . 123.7(5) yes C2 . C10 . C15 . 116.8(4) yes C11 . C10 . C15 . 119.2(5) yes C10 . C11 . C12 . 120.3(5) yes C10 . C11 . H111 . 120.2 no C12 . C11 . H111 . 119.6 no C11 . C12 . C13 . 118.7(5) yes C11 . C12 . H121 . 120.4 no C13 . C12 . H121 . 120.8 no Br1 . C13 . C12 . 120.6(4) yes Br1 . C13 . C14 . 117.7(4) yes C12 . C13 . C14 . 121.8(5) yes C13 . C14 . C15 . 118.7(5) yes C13 . C14 . H141 . 120.9 no C15 . C14 . H141 . 120.4 no C10 . C15 . C14 . 121.3(5) yes C10 . C15 . H151 . 119.6 no C14 . C15 . H151 . 119.1 no C102 . C101 . C106 . 108.3(4) yes C102 . C101 . C108 . 113.0(4) yes C106 . C101 . C108 . 108.5(4) yes C102 . C101 . H1011 . 109.1 no C106 . C101 . H1011 . 108.9 no C108 . C101 . H1011 . 108.9 no C101 . C102 . C103 . 107.8(4) yes C101 . C102 . C110 . 117.3(4) yes C103 . C102 . C110 . 110.6(4) yes C101 . C102 . H1021 . 106.8 no C103 . C102 . H1021 . 107.3 no C110 . C102 . H1021 . 106.6 no C102 . C103 . O102 . 104.5(4) yes C102 . C103 . C104 . 111.7(4) yes O102 . C103 . C104 . 108.7(4) yes C102 . C103 . H1031 . 110.6 no O102 . C103 . H1031 . 110.4 no C104 . C103 . H1031 . 110.8 no C103 . C104 . C105 . 112.8(5) yes C103 . C104 . H1041 . 123.5 no C105 . C104 . H1041 . 123.7 no C104 . C105 . C106 . 113.8(5) yes C104 . C105 . H1051 . 123.2 no C106 . C105 . H1051 . 123.0 no C101 . C106 . C105 . 106.4(4) yes C101 . C106 . O101 . 109.2(4) yes C105 . C106 . O101 . 116.3(4) yes C101 . C106 . C107 . 106.2(4) yes C105 . C106 . C107 . 106.8(4) yes O101 . C106 . C107 . 111.4(4) yes C106 . C107 . O102 . 113.1(4) yes C106 . C107 . O103 . 126.2(4) yes O102 . C107 . O103 . 120.7(5) yes C101 . C108 . O104 . 118.9(5) yes C101 . C108 . C109 . 118.7(5) yes O104 . C108 . C109 . 122.3(5) yes C108 . C109 . H1091 . 109.2 no C108 . C109 . H1092 . 109.9 no H1091 . C109 . H1092 . 109.5 no C108 . C109 . H1093 . 109.3 no H1091 . C109 . H1093 . 109.5 no H1092 . C109 . H1093 . 109.5 no C102 . C110 . C111 . 117.4(4) yes C102 . C110 . C115 . 124.0(4) yes C111 . C110 . C115 . 118.4(4) yes C110 . C111 . C112 . 121.3(5) yes C110 . C111 . H1111 . 119.2 no C112 . C111 . H1111 . 119.5 no C111 . C112 . C113 . 119.4(5) yes C111 . C112 . H1121 . 120.1 no C113 . C112 . H1121 . 120.6 no Br11 . C113 . C112 . 117.4(4) yes Br11 . C113 . C114 . 120.7(4) yes C112 . C113 . C114 . 121.9(5) yes C113 . C114 . C115 . 118.3(5) yes C113 . C114 . H1141 . 120.9 no C115 . C114 . H1141 . 120.8 no C114 . C115 . C110 . 120.8(5) yes C114 . C115 . H1151 . 119.4 no C110 . C115 . H1151 . 119.8 no