data_jiw959 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H24 Br8 O4 , C6 H14, 2(C H2 Cl2)' _chemical_formula_sum 'C53 H42 Br8 Cl4 O4' _chemical_formula_weight 1523.95 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 11.2577(4) _cell_length_b 16.6181(6) _cell_length_c 28.4719(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5326.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 48815 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 68.89 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.900 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2960 _exptl_absorpt_coefficient_mu 9.415 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.5300 _exptl_absorpt_correction_T_max 0.6200 _exptl_absorpt_process_details 'Sadabs (Sheldrick,1996)' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Montel 200 optics' _diffrn_measurement_device_type 'Bruker Smart 6000' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean 5.5 _diffrn_reflns_number 57351 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 69.12 _reflns_number_total 9813 _reflns_number_gt 9802 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 2003)' _computing_cell_refinement 'SMART (Bruker, 2003)' _computing_data_reduction 'SAINT (Bruker, 2004)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'UdMX (local program)' _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^ > 2sigma(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^)+(0.0913P)^2^+30.4737P] 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_abs_structure_details 'Flack H D (1983), 4298 Friedel Pairs' _chemical_absolute_configuration rmad _refine_ls_abs_structure_Flack 0.02(3) _refine_ls_number_reflns 9813 _refine_ls_number_parameters 611 _refine_ls_number_restraints 57 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1454 _refine_ls_wR_factor_gt 0.1452 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 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 0.2557(6) 0.8382(4) 0.1711(2) 0.0205(14) Uani 1 1 d . . . O1 O 0.2844(4) 0.7825(3) 0.09405(16) 0.0204(10) Uani 1 1 d . . . O2 O 0.2572(4) 0.6889(3) 0.17246(16) 0.0189(9) Uani 1 1 d . . . O3 O 0.3897(4) 0.9304(3) 0.12948(16) 0.0217(10) Uani 1 1 d . . . O4 O 0.2018(4) 0.9823(3) 0.19151(16) 0.0214(10) Uani 1 1 d . . . Br1 Br -0.00923(7) 0.67872(5) -0.03402(3) 0.02874(18) Uani 1 1 d . . . Br2 Br 0.10148(7) 0.34956(5) -0.02741(3) 0.02807(18) Uani 1 1 d . . . Br3 Br 0.66244(7) 0.58260(5) 0.23488(3) 0.02618(17) Uani 1 1 d . . . Br4 Br 0.87851(7) 0.50676(6) 0.06254(3) 0.0359(2) Uani 1 1 d . . . Br5 Br 0.74643(7) 1.09679(7) 0.19466(3) 0.0430(2) Uani 1 1 d . . . Br6 Br 0.53052(11) 1.40063(6) 0.20066(3) 0.0468(3) Uani 1 1 d . . . Br7 Br -0.16315(7) 1.00191(6) 0.07848(3) 0.0363(2) Uani 1 1 d . . . Br8 Br 0.05649(8) 1.15980(5) -0.07215(3) 0.0323(2) Uani 1 1 d . . . C2 C 0.1995(6) 0.8263(4) 0.1223(2) 0.0180(13) Uani 1 1 d . . . H2A H 0.1245 0.7955 0.1250 0.022 Uiso 1 1 calc R . . H2B H 0.1818 0.8790 0.1078 0.022 Uiso 1 1 calc R . . C3 C 0.2395(6) 0.7167(4) 0.0708(2) 0.0205(13) Uani 1 1 d . . . C4 C 0.1503(6) 0.7281(4) 0.0363(2) 0.0192(13) Uani 1 1 d . . . H4 H 0.1192 0.7801 0.0301 0.023 Uiso 1 1 calc R . . C5 C 0.1101(6) 0.6625(5) 0.0124(2) 0.0227(14) Uani 1 1 d . . . C6 C 0.1544(6) 0.5839(4) 0.0199(2) 0.0191(13) Uani 1 1 d . . . C7 C 0.1114(6) 0.5141(4) -0.0038(2) 0.0213(14) Uani 1 1 d . . . H7 H 0.0537 0.5194 -0.0279 0.026 Uiso 1 1 calc R . . C8 C 0.1522(6) 0.4411(4) 0.0080(3) 0.0216(14) Uani 1 1 d . . . C9 C 0.2361(6) 0.4293(4) 0.0440(2) 0.0201(13) Uani 1 1 d . . . H9 H 0.2604 0.3765 0.0524 0.024 Uiso 1 1 calc R . . C10 C 0.2819(6) 0.4944(4) 0.0666(2) 0.0199(13) Uani 1 1 d . . . H10 H 0.3408 0.4868 0.0900 0.024 Uiso 1 1 calc R . . C11 C 0.2427(6) 0.5736(4) 0.0556(2) 0.0184(13) Uani 1 1 d . . . C12 C 0.2894(6) 0.6419(4) 0.0796(2) 0.0168(13) Uani 1 1 d . . . C13 C 0.2535(6) 0.7609(4) 0.1999(2) 0.0193(13) Uani 1 1 d . . . H13A H 0.3223 0.7611 0.2215 0.023 Uiso 1 1 calc R . . H13B H 0.1805 0.7603 0.2192 0.023 Uiso 1 1 calc R . . C14 C 0.3670(6) 0.6580(4) 0.1611(2) 0.0185(13) Uani 1 1 d . . . C15 C 0.4520(6) 0.6425(4) 0.1964(2) 0.0212(14) Uani 1 1 d . . . H15 H 0.4348 0.6554 0.2282 0.025 Uiso 1 1 calc R . . C16 C 0.5574(6) 0.6094(4) 0.1850(2) 0.0193(14) Uani 1 1 d . . . C17 C 0.5878(6) 0.5908(4) 0.1383(2) 0.0186(13) Uani 1 1 d . . . C18 C 0.7005(6) 0.5594(4) 0.1256(3) 0.0218(14) Uani 1 1 d . . . H18 H 0.7578 0.5476 0.1491 0.026 Uiso 1 1 calc R . . C19 C 0.7264(6) 0.5461(5) 0.0790(3) 0.0243(15) Uani 1 1 d . . . C20 C 0.6445(7) 0.5628(4) 0.0435(3) 0.0237(15) Uani 1 1 d . . . H20 H 0.6654 0.5551 0.0115 0.028 Uiso 1 1 calc R . . C21 C 0.5331(6) 0.5905(4) 0.0553(2) 0.0205(13) Uani 1 1 d . . . H21 H 0.4769 0.6005 0.0311 0.025 Uiso 1 1 calc R . . C22 C 0.5003(6) 0.6046(4) 0.1028(2) 0.0170(13) Uani 1 1 d . . . C23 C 0.3866(6) 0.6347(4) 0.1151(2) 0.0171(13) Uani 1 1 d . . . C24 C 0.3845(6) 0.8687(4) 0.1658(2) 0.0203(13) Uani 1 1 d . . . H24A H 0.4123 0.8914 0.1961 0.024 Uiso 1 1 calc R . . H24B H 0.4373 0.8234 0.1574 0.024 Uiso 1 1 calc R . . C25 C 0.4312(6) 1.0043(5) 0.1421(2) 0.0209(13) Uani 1 1 d . . . C26 C 0.5484(6) 1.0125(5) 0.1592(3) 0.0254(15) Uani 1 1 d . . . H26 H 0.5978 0.9666 0.1628 0.031 Uiso 1 1 calc R . . C27 C 0.5894(6) 1.0871(6) 0.1703(3) 0.0307(17) Uani 1 1 d . . . C28 C 0.5171(7) 1.1576(5) 0.1672(2) 0.0278(16) Uani 1 1 d . . . C29 C 0.5559(8) 1.2349(5) 0.1812(2) 0.0317(18) Uani 1 1 d . . . H29 H 0.6357 1.2434 0.1907 0.038 Uiso 1 1 calc R . . C30 C 0.4768(9) 1.2968(5) 0.1806(3) 0.035(2) Uani 1 1 d . . . C31 C 0.3615(9) 1.2886(5) 0.1641(3) 0.0335(19) Uani 1 1 d . . . H31 H 0.3102 1.3339 0.1633 0.040 Uiso 1 1 calc R . . C32 C 0.3219(7) 1.2160(5) 0.1492(3) 0.0292(16) Uani 1 1 d . . . H32 H 0.2430 1.2107 0.1377 0.035 Uiso 1 1 calc R . . C33 C 0.3982(7) 1.1477(5) 0.1505(2) 0.0239(15) Uani 1 1 d . . . C34 C 0.3569(6) 1.0700(5) 0.1373(2) 0.0222(14) Uani 1 1 d . . . C35 C 0.1822(6) 0.8980(4) 0.2009(2) 0.0205(13) Uani 1 1 d . . . H35A H 0.0969 0.8862 0.1960 0.025 Uiso 1 1 calc R . . H35B H 0.1999 0.8879 0.2345 0.025 Uiso 1 1 calc R . . C36 C 0.1563(6) 1.0117(4) 0.1496(2) 0.0194(13) Uani 1 1 d . . . C37 C 0.0359(6) 0.9992(4) 0.1381(2) 0.0229(14) Uani 1 1 d . . . H37 H -0.0161 0.9727 0.1593 0.027 Uiso 1 1 calc R . . C38 C -0.0040(7) 1.0257(4) 0.0958(3) 0.0250(15) Uani 1 1 d . . . C39 C 0.0713(6) 1.0703(4) 0.0631(2) 0.0192(13) Uani 1 1 d . . . C40 C 0.0298(7) 1.0937(4) 0.0188(3) 0.0251(15) Uani 1 1 d . . . H40 H -0.0497 1.0834 0.0094 0.030 Uiso 1 1 calc R . . C41 C 0.1084(8) 1.1320(4) -0.0106(2) 0.0266(16) Uani 1 1 d . . . C42 C 0.2233(7) 1.1493(5) 0.0025(3) 0.0267(15) Uani 1 1 d . . . H42 H 0.2743 1.1772 -0.0185 0.032 Uiso 1 1 calc R . . C43 C 0.2635(7) 1.1264(4) 0.0455(3) 0.0239(15) Uani 1 1 d . . . H43 H 0.3431 1.1382 0.0543 0.029 Uiso 1 1 calc R . . C44 C 0.1877(6) 1.0847(4) 0.0777(2) 0.0196(13) Uani 1 1 d . . . C45 C 0.2308(6) 1.0571(4) 0.1220(2) 0.0192(13) Uani 1 1 d . . . Cl50 Cl -0.2177(4) -0.0222(4) 0.3064(2) 0.1099(11) Uani 1 1 d . A 1 C50 C -0.0795(12) 0.0204(14) 0.3254(6) 0.097(6) Uani 1 1 d . A 1 H50A H -0.0947 0.0725 0.3410 0.117 Uiso 1 1 calc R A 1 H50B H -0.0420 -0.0160 0.3486 0.117 Uiso 1 1 calc R A 1 Cl51 Cl 0.0141(4) 0.0345(4) 0.28000(19) 0.1099(11) Uani 1 1 d . A 1 Cl60 Cl -0.0034(4) 0.2819(3) 0.08722(14) 0.0885(10) Uani 0.763(5) 1 d PDU B 2 C60 C -0.117(2) 0.2836(15) 0.1265(8) 0.094(6) Uani 0.763(5) 1 d PDU B 2 H60A H -0.1882 0.3007 0.1085 0.113 Uiso 0.763(5) 1 calc PR B 2 H60B H -0.1312 0.2268 0.1354 0.113 Uiso 0.763(5) 1 calc PR B 2 Cl61 Cl -0.1214(12) 0.3320(8) 0.1732(4) 0.085(4) Uani 0.763(5) 1 d PDU B 2 Cl62 Cl -0.0316(13) 0.2584(8) 0.1856(5) 0.0885(10) Uani 0.237(5) 1 d PDU B 3 C62 C 0.054(4) 0.205(4) 0.224(2) 0.094(6) Uani 0.237(5) 1 d PDU B 3 H62A H 0.1191 0.1830 0.2043 0.113 Uiso 0.237(5) 1 calc PR B 3 H62B H 0.0904 0.2457 0.2444 0.113 Uiso 0.237(5) 1 calc PR B 3 Cl63 Cl 0.018(4) 0.135(2) 0.2567(12) 0.085(4) Uani 0.237(5) 1 d PDU B 3 C70 C -0.136(4) 0.765(2) 0.0842(11) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H70A H -0.1681 0.7504 0.0534 0.122 Uiso 0.411(19) 1 calc PR C 1 H70B H -0.0826 0.8114 0.0808 0.122 Uiso 0.411(19) 1 calc PR C 1 H70C H -0.2016 0.7796 0.1053 0.122 Uiso 0.411(19) 1 calc PR C 1 C71 C -0.066(3) 0.692(2) 0.1053(8) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H71A H -0.0762 0.6444 0.0849 0.098 Uiso 0.411(19) 1 calc PR C 1 H71B H 0.0201 0.7052 0.1064 0.098 Uiso 0.411(19) 1 calc PR C 1 C72 C -0.110(3) 0.6728(13) 0.1549(9) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H72A H -0.1905 0.6488 0.1530 0.098 Uiso 0.411(19) 1 calc PR C 1 H72B H -0.0566 0.6329 0.1697 0.098 Uiso 0.411(19) 1 calc PR C 1 C73 C -0.115(2) 0.7487(19) 0.1851(8) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H73A H -0.0374 0.7769 0.1833 0.098 Uiso 0.411(19) 1 calc PR C 1 H73B H -0.1288 0.7336 0.2183 0.098 Uiso 0.411(19) 1 calc PR C 1 C74 C -0.214(3) 0.8052(18) 0.1685(9) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H74A H -0.1788 0.8572 0.1586 0.098 Uiso 0.411(19) 1 calc PR C 1 H74B H -0.2544 0.7812 0.1410 0.098 Uiso 0.411(19) 1 calc PR C 1 C75 C -0.304(3) 0.820(2) 0.2077(12) 0.081(6) Uiso 0.411(19) 1 d PD C 1 H75A H -0.3203 0.7687 0.2239 0.122 Uiso 0.411(19) 1 calc PR C 1 H75B H -0.3774 0.8410 0.1943 0.122 Uiso 0.411(19) 1 calc PR C 1 H75C H -0.2711 0.8584 0.2302 0.122 Uiso 0.411(19) 1 calc PR C 1 C80 C -0.153(3) 0.7816(18) 0.2231(9) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H80A H -0.2205 0.7675 0.2431 0.157 Uiso 0.589(19) 1 calc PR C 2 H80B H -0.0923 0.8091 0.2420 0.157 Uiso 0.589(19) 1 calc PR C 2 H80C H -0.1187 0.7325 0.2096 0.157 Uiso 0.589(19) 1 calc PR C 2 C81 C -0.194(3) 0.8373(13) 0.1836(7) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H81A H -0.2234 0.8884 0.1972 0.126 Uiso 0.589(19) 1 calc PR C 2 H81B H -0.1261 0.8500 0.1629 0.126 Uiso 0.589(19) 1 calc PR C 2 C82 C -0.2926(15) 0.7986(17) 0.1547(7) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H82A H -0.3654 0.8318 0.1571 0.126 Uiso 0.589(19) 1 calc PR C 2 H82B H -0.3106 0.7447 0.1677 0.126 Uiso 0.589(19) 1 calc PR C 2 C83 C -0.258(2) 0.7903(18) 0.1032(6) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H83A H -0.2552 0.8443 0.0885 0.126 Uiso 0.589(19) 1 calc PR C 2 H83B H -0.3187 0.7581 0.0865 0.126 Uiso 0.589(19) 1 calc PR C 2 C84 C -0.135(2) 0.749(2) 0.0978(7) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H84A H -0.0813 0.7841 0.0795 0.126 Uiso 0.589(19) 1 calc PR C 2 H84B H -0.1441 0.6974 0.0810 0.126 Uiso 0.589(19) 1 calc PR C 2 C85 C -0.083(2) 0.735(2) 0.1477(9) 0.105(5) Uiso 0.589(19) 1 d PD C 2 H85A H -0.0172 0.6962 0.1456 0.157 Uiso 0.589(19) 1 calc PR C 2 H85B H -0.1451 0.7126 0.1682 0.157 Uiso 0.589(19) 1 calc PR C 2 H85C H -0.0542 0.7855 0.1606 0.157 Uiso 0.589(19) 1 calc PR C 2 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 0.014(3) 0.023(3) 0.025(3) -0.001(3) 0.002(3) 0.005(3) O1 0.019(2) 0.024(2) 0.018(2) -0.0008(19) -0.0006(18) 0.0015(19) O2 0.015(2) 0.022(2) 0.020(2) 0.0025(18) -0.0002(19) 0.0051(18) O3 0.019(2) 0.028(3) 0.018(2) -0.0003(19) -0.0003(19) 0.001(2) O4 0.020(2) 0.027(3) 0.017(2) -0.0017(19) -0.0005(18) 0.0016(19) Br1 0.0288(4) 0.0269(4) 0.0305(4) -0.0025(3) -0.0145(3) 0.0051(3) Br2 0.0236(4) 0.0224(3) 0.0382(4) -0.0071(3) -0.0053(3) -0.0025(3) Br3 0.0206(3) 0.0356(4) 0.0223(3) -0.0037(3) -0.0052(3) 0.0078(3) Br4 0.0159(3) 0.0539(5) 0.0378(4) -0.0132(4) 0.0048(3) 0.0073(3) Br5 0.0193(4) 0.0665(6) 0.0432(5) -0.0129(4) -0.0050(4) -0.0091(4) Br6 0.0778(7) 0.0360(5) 0.0266(4) -0.0006(4) -0.0062(4) -0.0279(5) Br7 0.0190(4) 0.0555(5) 0.0345(4) 0.0094(4) -0.0088(3) -0.0057(4) Br8 0.0474(5) 0.0281(4) 0.0213(4) 0.0033(3) -0.0117(3) -0.0066(4) C2 0.017(3) 0.017(3) 0.020(3) -0.001(3) -0.002(2) 0.001(2) C3 0.015(3) 0.027(3) 0.019(3) -0.003(3) 0.002(3) -0.001(3) C4 0.015(3) 0.025(3) 0.018(3) -0.003(3) -0.003(3) 0.004(3) C5 0.016(3) 0.034(4) 0.018(3) 0.004(3) -0.004(3) 0.004(3) C6 0.012(3) 0.020(3) 0.025(3) 0.003(3) 0.001(3) 0.003(3) C7 0.015(3) 0.024(4) 0.025(3) 0.001(3) 0.002(3) -0.001(3) C8 0.012(3) 0.023(3) 0.030(4) -0.006(3) 0.001(3) -0.007(3) C9 0.017(3) 0.015(3) 0.028(3) 0.002(3) 0.004(3) 0.002(2) C10 0.016(3) 0.025(3) 0.019(3) 0.000(3) -0.001(2) 0.006(3) C11 0.014(3) 0.024(3) 0.017(3) -0.004(3) -0.001(3) 0.001(3) C12 0.014(3) 0.022(3) 0.015(3) 0.003(3) -0.001(2) -0.002(2) C13 0.020(3) 0.021(3) 0.017(3) -0.003(3) 0.004(3) 0.007(3) C14 0.018(3) 0.019(3) 0.019(3) 0.006(3) 0.002(3) 0.000(3) C15 0.019(3) 0.023(3) 0.021(3) 0.001(3) 0.000(3) 0.001(3) C16 0.014(3) 0.021(3) 0.023(3) 0.003(3) -0.007(3) 0.003(3) C17 0.017(3) 0.015(3) 0.024(3) 0.004(3) -0.002(3) -0.002(2) C18 0.015(3) 0.028(3) 0.023(3) -0.004(3) -0.004(3) 0.001(3) C19 0.016(3) 0.032(4) 0.025(4) -0.001(3) 0.004(3) 0.005(3) C20 0.022(3) 0.024(3) 0.025(3) -0.007(3) 0.004(3) 0.001(3) C21 0.019(3) 0.021(3) 0.022(3) -0.005(3) 0.002(3) -0.001(3) C22 0.016(3) 0.014(3) 0.020(3) -0.002(2) -0.003(3) -0.003(2) C23 0.014(3) 0.016(3) 0.021(3) -0.005(2) 0.000(3) -0.004(2) C24 0.016(3) 0.026(3) 0.019(3) -0.003(3) 0.000(3) 0.002(3) C25 0.016(3) 0.029(4) 0.018(3) -0.003(3) 0.005(2) 0.000(3) C26 0.014(3) 0.040(4) 0.022(3) 0.000(3) -0.003(3) -0.002(3) C27 0.016(3) 0.057(5) 0.019(3) -0.003(3) 0.003(3) -0.011(4) C28 0.024(4) 0.039(4) 0.020(3) 0.002(3) 0.001(3) -0.003(3) C29 0.032(4) 0.048(5) 0.015(3) -0.002(3) 0.000(3) -0.021(4) C30 0.058(6) 0.025(4) 0.022(4) -0.005(3) -0.001(4) -0.023(4) C31 0.054(6) 0.020(3) 0.027(4) 0.001(3) 0.001(4) -0.008(4) C32 0.029(4) 0.035(4) 0.024(4) 0.000(3) -0.010(3) -0.001(3) C33 0.021(3) 0.036(4) 0.014(3) 0.004(3) 0.000(3) -0.009(3) C34 0.019(3) 0.032(4) 0.016(3) 0.001(3) -0.001(3) -0.003(3) C35 0.020(3) 0.021(3) 0.020(3) -0.001(3) 0.003(3) 0.001(3) C36 0.024(3) 0.022(3) 0.013(3) -0.008(2) 0.000(3) 0.007(3) C37 0.021(3) 0.026(3) 0.022(3) -0.001(3) -0.001(3) 0.008(3) C38 0.020(3) 0.026(3) 0.029(4) -0.005(3) -0.007(3) 0.000(3) C39 0.019(3) 0.018(3) 0.021(3) -0.005(3) 0.002(3) 0.003(3) C40 0.030(4) 0.020(3) 0.026(3) -0.007(3) -0.008(3) 0.001(3) C41 0.041(4) 0.022(3) 0.017(3) 0.000(3) -0.002(3) 0.005(3) C42 0.035(4) 0.021(3) 0.024(3) 0.003(3) 0.001(3) 0.000(3) C43 0.025(4) 0.024(3) 0.022(3) -0.004(3) 0.000(3) -0.005(3) C44 0.020(3) 0.026(3) 0.013(3) 0.000(3) -0.002(3) 0.006(3) C45 0.019(3) 0.023(3) 0.015(3) -0.002(3) 0.001(3) 0.002(3) Cl50 0.0730(17) 0.138(3) 0.119(3) -0.009(2) 0.0122(17) -0.0210(18) C50 0.042(7) 0.159(17) 0.091(11) -0.012(12) -0.015(7) -0.003(9) Cl51 0.0730(17) 0.138(3) 0.119(3) -0.009(2) 0.0122(17) -0.0210(18) Cl60 0.075(2) 0.0699(19) 0.0602(18) 0.0066(16) 0.0239(17) 0.0147(17) C60 0.093(7) 0.098(7) 0.092(7) 0.002(4) 0.003(4) -0.002(4) Cl61 0.089(5) 0.086(5) 0.079(5) -0.015(3) 0.015(3) -0.016(3) Cl62 0.075(2) 0.0699(19) 0.0602(18) 0.0066(16) 0.0239(17) 0.0147(17) C62 0.093(7) 0.098(7) 0.092(7) 0.002(4) 0.003(4) -0.002(4) Cl63 0.089(5) 0.086(5) 0.079(5) -0.015(3) 0.015(3) -0.016(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Br1 C5 1.904(6) . . yes Br2 C8 1.912(7) . . yes Br3 C16 1.901(6) . . yes Br4 C19 1.892(7) . . yes Br5 C27 1.906(7) . . yes Br6 C30 1.916(9) . . yes Br7 C38 1.900(8) . . yes Br8 C41 1.904(6) . . yes Cl50 C50 1.793(17) . . yes Cl51 C50 1.684(17) . . yes Cl51 Cl63 1.80(3) . . yes Cl60 C60 1.70(2) . . yes Cl61 C60 1.56(3) . . yes Cl62 C62 1.71(6) . . yes Cl63 C62 1.54(7) . . yes O1 C3 1.375(8) . . yes O1 C2 1.446(8) . . yes O2 C13 1.430(8) . . yes O2 C14 1.377(8) . . yes O3 C24 1.457(8) . . yes O3 C25 1.362(9) . . yes O4 C36 1.387(8) . . yes O4 C35 1.443(8) . . yes C70 C71 1.57(5) . . no C71 C72 1.53(4) . . no C72 C73 1.53(4) . . no C73 C74 1.53(4) . . no C74 C75 1.53(5) . . no C80 C81 1.53(4) . . no C81 C82 1.52(3) . . no C82 C83 1.52(3) . . no C83 C84 1.55(3) . . no C84 C85 1.55(3) . . no C50 H50B 0.9900 . . no C50 H50A 0.9900 . . no C60 H60A 0.9900 . . no C60 H60B 0.9900 . . no C62 H62B 0.9800 . . no C62 H62A 0.9900 . . no C70 H70C 0.9800 . . no C70 H70A 0.9800 . . no C70 H70B 0.9800 . . no C71 H71A 0.9900 . . no C71 H71B 0.9900 . . no C72 H72B 0.9900 . . no C72 H72A 0.9900 . . no C73 H73B 0.9900 . . no C73 H73A 0.9900 . . no C74 H74B 0.9900 . . no C74 H74A 0.9900 . . no C75 H75C 0.9800 . . no C75 H75A 0.9900 . . no C75 H75B 0.9700 . . no C80 H80B 0.9800 . . no C80 H80C 0.9800 . . no C80 H80A 0.9800 . . no C81 H81A 0.9900 . . no C81 H81B 0.9900 . . no C82 H82A 0.9900 . . no C82 H82B 0.9900 . . no C83 H83B 0.9900 . . no C83 H83A 0.9900 . . no C84 H84A 0.9900 . . no C84 H84B 0.9900 . . no C85 H85B 0.9800 . . no C85 H85C 0.9700 . . no C85 H85A 0.9800 . . no C1 C2 1.540(8) . . no C1 C13 1.524(9) . . no C1 C24 1.543(10) . . no C1 C35 1.547(9) . . no C3 C4 1.417(9) . . no C3 C12 1.387(9) . . no C4 C5 1.363(10) . . no C5 C6 1.414(10) . . no C6 C7 1.427(9) . . no C6 C11 1.432(9) . . no C7 C8 1.340(9) . . no C8 C9 1.408(10) . . no C9 C10 1.360(9) . . no C10 C11 1.423(9) . . no C11 C12 1.425(9) . . no C12 C23 1.494(9) . . no C14 C15 1.411(9) . . no C14 C23 1.384(8) . . no C15 C16 1.348(9) . . no C16 C17 1.407(8) . . no C17 C18 1.419(10) . . no C17 C22 1.430(9) . . no C18 C19 1.376(12) . . no C19 C20 1.396(11) . . no C20 C21 1.378(10) . . no C21 C22 1.421(8) . . no C22 C23 1.418(9) . . no C25 C26 1.413(10) . . no C25 C34 1.382(11) . . no C26 C27 1.360(13) . . no C27 C28 1.429(12) . . no C28 C29 1.414(12) . . no C28 C33 1.430(11) . . no C29 C30 1.361(13) . . no C30 C31 1.387(14) . . no C31 C32 1.354(12) . . no C32 C33 1.424(12) . . no C33 C34 1.423(11) . . no C34 C45 1.500(9) . . no C36 C37 1.410(9) . . no C36 C45 1.375(9) . . no C37 C38 1.359(10) . . no C38 C39 1.461(10) . . no C39 C40 1.400(10) . . no C39 C44 1.395(9) . . no C40 C41 1.374(11) . . no C41 C42 1.377(12) . . no C42 C43 1.360(12) . . no C43 C44 1.431(10) . . no C44 C45 1.427(8) . . no C2 H2A 0.9900 . . no C2 H2B 0.9900 . . no C4 H4 0.9500 . . no C7 H7 0.9500 . . no C9 H9 0.9500 . . no C10 H10 0.9500 . . no C13 H13A 0.9900 . . no C13 H13B 0.9900 . . no C15 H15 0.9500 . . no C18 H18 0.9500 . . no C20 H20 0.9500 . . no C21 H21 0.9500 . . no C24 H24A 0.9900 . . no C24 H24B 0.9900 . . no C26 H26 0.9500 . . no C29 H29 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C35 H35A 0.9900 . . no C35 H35B 0.9900 . . no C37 H37 0.9500 . . no C40 H40 0.9500 . . no C42 H42 0.9500 . . no C43 H43 0.9500 . . 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 Cl63 Cl51 C50 115.3(15) . . . yes Cl51 Cl63 C62 158(3) . . . yes C2 O1 C3 115.2(5) . . . yes C13 O2 C14 117.8(5) . . . yes C24 O3 C25 117.4(5) . . . yes C35 O4 C36 116.4(5) . . . yes Cl50 C50 Cl51 111.5(10) . . . yes Cl60 C60 Cl61 126.6(15) . . . yes Cl62 C62 Cl63 129(3) . . . yes C70 C71 C72 111(3) . . . no C71 C72 C73 111(2) . . . no C72 C73 C74 111(2) . . . no C73 C74 C75 111(2) . . . no C80 C81 C82 111(2) . . . no C81 C82 C83 111.8(17) . . . no C82 C83 C84 111.3(16) . . . no C83 C84 C85 108.2(17) . . . no Cl50 C50 H50A 109.00 . . . no H50A C50 H50B 108.00 . . . no Cl50 C50 H50B 109.00 . . . no Cl51 C50 H50A 109.00 . . . no Cl51 C50 H50B 109.00 . . . no Cl60 C60 H60B 106.00 . . . no Cl61 C60 H60A 106.00 . . . no Cl61 C60 H60B 106.00 . . . no Cl60 C60 H60A 106.00 . . . no H60A C60 H60B 106.00 . . . no Cl63 C62 H62B 106.00 . . . no H62A C62 H62B 106.00 . . . no Cl63 C62 H62A 105.00 . . . no Cl62 C62 H62A 104.00 . . . no Cl62 C62 H62B 105.00 . . . no H70A C70 H70C 109.00 . . . no C71 C70 H70B 110.00 . . . no H70B C70 H70C 109.00 . . . no C71 C70 H70A 110.00 . . . no C71 C70 H70C 110.00 . . . no H70A C70 H70B 109.00 . . . no C72 C71 H71B 109.00 . . . no C70 C71 H71B 109.00 . . . no C72 C71 H71A 110.00 . . . no C70 C71 H71A 110.00 . . . no H71A C71 H71B 108.00 . . . no C73 C72 H72A 109.00 . . . no H72A C72 H72B 108.00 . . . no C71 C72 H72B 110.00 . . . no C73 C72 H72B 110.00 . . . no C71 C72 H72A 109.00 . . . no C72 C73 H73B 110.00 . . . no H73A C73 H73B 108.00 . . . no C72 C73 H73A 109.00 . . . no C74 C73 H73A 110.00 . . . no C74 C73 H73B 110.00 . . . no H74A C74 H74B 108.00 . . . no C73 C74 H74B 109.00 . . . no C75 C74 H74A 109.00 . . . no C73 C74 H74A 109.00 . . . no C75 C74 H74B 110.00 . . . no H75A C75 H75C 109.00 . . . no H75B C75 H75C 110.00 . . . no H75A C75 H75B 110.00 . . . no C74 C75 H75A 109.00 . . . no C74 C75 H75B 110.00 . . . no C74 C75 H75C 109.00 . . . no C81 C80 H80A 110.00 . . . no C81 C80 H80B 109.00 . . . no C81 C80 H80C 110.00 . . . no H80A C80 H80B 109.00 . . . no H80A C80 H80C 110.00 . . . no H80B C80 H80C 109.00 . . . no C80 C81 H81A 109.00 . . . no H81A C81 H81B 108.00 . . . no C82 C81 H81B 109.00 . . . no C82 C81 H81A 109.00 . . . no C80 C81 H81B 110.00 . . . no C83 C82 H82A 109.00 . . . no C81 C82 H82B 109.00 . . . no C81 C82 H82A 109.00 . . . no C83 C82 H82B 109.00 . . . no H82A C82 H82B 108.00 . . . no C82 C83 H83A 109.00 . . . no C84 C83 H83B 109.00 . . . no H83A C83 H83B 108.00 . . . no C82 C83 H83B 110.00 . . . no C84 C83 H83A 109.00 . . . no C85 C84 H84A 110.00 . . . no C83 C84 H84A 110.00 . . . no C83 C84 H84B 110.00 . . . no H84A C84 H84B 109.00 . . . no C85 C84 H84B 111.00 . . . no C84 C85 H85C 110.00 . . . no C84 C85 H85B 109.00 . . . no H85B C85 H85C 110.00 . . . no H85A C85 H85B 109.00 . . . no H85A C85 H85C 110.00 . . . no C84 C85 H85A 109.00 . . . no C2 C1 C13 111.8(5) . . . no C2 C1 C24 109.9(5) . . . no C2 C1 C35 111.0(5) . . . no C13 C1 C24 110.2(5) . . . no C13 C1 C35 103.8(5) . . . no C24 C1 C35 110.2(5) . . . no O1 C2 C1 107.2(5) . . . yes O1 C3 C4 119.2(6) . . . yes O1 C3 C12 118.5(6) . . . yes C4 C3 C12 122.1(6) . . . no C3 C4 C5 118.3(6) . . . no Br1 C5 C4 117.9(6) . . . yes Br1 C5 C6 119.0(5) . . . yes C4 C5 C6 123.1(6) . . . no C5 C6 C7 124.0(6) . . . no C5 C6 C11 117.5(6) . . . no C7 C6 C11 118.3(6) . . . no C6 C7 C8 120.1(6) . . . no Br2 C8 C7 119.1(6) . . . yes Br2 C8 C9 118.3(5) . . . yes C7 C8 C9 122.6(6) . . . no C8 C9 C10 119.2(6) . . . no C9 C10 C11 120.9(6) . . . no C6 C11 C10 118.8(6) . . . no C6 C11 C12 120.1(6) . . . no C10 C11 C12 121.1(6) . . . no C3 C12 C11 118.5(6) . . . no C3 C12 C23 119.4(6) . . . no C11 C12 C23 122.0(6) . . . no O2 C13 C1 114.3(5) . . . yes O2 C14 C15 120.6(5) . . . yes O2 C14 C23 118.0(6) . . . yes C15 C14 C23 121.0(6) . . . no C14 C15 C16 120.0(5) . . . no Br3 C16 C15 117.6(4) . . . yes Br3 C16 C17 120.2(5) . . . yes C15 C16 C17 122.1(6) . . . no C16 C17 C18 122.6(6) . . . no C16 C17 C22 117.7(6) . . . no C18 C17 C22 119.7(6) . . . no C17 C18 C19 119.6(7) . . . no Br4 C19 C18 119.1(6) . . . yes Br4 C19 C20 119.2(6) . . . yes C18 C19 C20 121.8(7) . . . no C19 C20 C21 119.4(7) . . . no C20 C21 C22 121.6(6) . . . no C17 C22 C21 117.9(6) . . . no C17 C22 C23 120.3(5) . . . no C21 C22 C23 121.8(6) . . . no C12 C23 C14 120.1(6) . . . no C12 C23 C22 121.5(5) . . . no C14 C23 C22 118.5(6) . . . no O3 C24 C1 109.8(5) . . . yes O3 C25 C26 119.9(7) . . . yes O3 C25 C34 118.6(6) . . . yes C26 C25 C34 121.5(7) . . . no C25 C26 C27 119.0(7) . . . no Br5 C27 C26 118.5(6) . . . yes Br5 C27 C28 118.8(6) . . . yes C26 C27 C28 122.7(7) . . . no C27 C28 C29 123.5(7) . . . no C27 C28 C33 117.3(7) . . . no C29 C28 C33 119.2(7) . . . no C28 C29 C30 118.8(8) . . . no Br6 C30 C29 118.1(7) . . . yes Br6 C30 C31 119.0(6) . . . yes C29 C30 C31 122.9(8) . . . no C30 C31 C32 120.1(8) . . . no C31 C32 C33 120.2(8) . . . no C28 C33 C32 118.8(7) . . . no C28 C33 C34 119.9(7) . . . no C32 C33 C34 121.3(7) . . . no C25 C34 C33 119.5(6) . . . no C25 C34 C45 119.2(7) . . . no C33 C34 C45 121.0(7) . . . no O4 C35 C1 116.1(5) . . . yes O4 C36 C37 120.2(5) . . . yes O4 C36 C45 117.4(6) . . . yes C37 C36 C45 122.3(6) . . . no C36 C37 C38 118.4(6) . . . no Br7 C38 C37 118.3(6) . . . yes Br7 C38 C39 119.2(6) . . . yes C37 C38 C39 122.5(7) . . . no C38 C39 C40 121.4(6) . . . no C38 C39 C44 116.2(6) . . . no C40 C39 C44 122.3(6) . . . no C39 C40 C41 117.6(7) . . . no Br8 C41 C40 118.4(6) . . . yes Br8 C41 C42 119.2(6) . . . yes C40 C41 C42 122.5(7) . . . no C41 C42 C43 119.9(7) . . . no C42 C43 C44 120.9(7) . . . no C39 C44 C43 116.9(6) . . . no C39 C44 C45 121.8(6) . . . no C43 C44 C45 121.3(6) . . . no C34 C45 C36 119.3(6) . . . no C34 C45 C44 122.2(6) . . . no C36 C45 C44 118.3(6) . . . no O1 C2 H2A 110.00 . . . no O1 C2 H2B 110.00 . . . no C1 C2 H2A 110.00 . . . no C1 C2 H2B 110.00 . . . no H2A C2 H2B 109.00 . . . no C3 C4 H4 121.00 . . . no C5 C4 H4 121.00 . . . no C6 C7 H7 120.00 . . . no C8 C7 H7 120.00 . . . no C8 C9 H9 120.00 . . . no C10 C9 H9 120.00 . . . no C9 C10 H10 119.00 . . . no C11 C10 H10 120.00 . . . no O2 C13 H13A 109.00 . . . no O2 C13 H13B 109.00 . . . no C1 C13 H13A 109.00 . . . no C1 C13 H13B 109.00 . . . no H13A C13 H13B 108.00 . . . no C14 C15 H15 120.00 . . . no C16 C15 H15 120.00 . . . no C17 C18 H18 120.00 . . . no C19 C18 H18 120.00 . . . no C19 C20 H20 120.00 . . . no C21 C20 H20 120.00 . . . no C20 C21 H21 119.00 . . . no C22 C21 H21 119.00 . . . no O3 C24 H24A 110.00 . . . no O3 C24 H24B 110.00 . . . no C1 C24 H24A 110.00 . . . no C1 C24 H24B 110.00 . . . no H24A C24 H24B 108.00 . . . no C25 C26 H26 120.00 . . . no C27 C26 H26 121.00 . . . no C28 C29 H29 121.00 . . . no C30 C29 H29 121.00 . . . no C30 C31 H31 120.00 . . . no C32 C31 H31 120.00 . . . no C31 C32 H32 120.00 . . . no C33 C32 H32 120.00 . . . no O4 C35 H35A 108.00 . . . no O4 C35 H35B 108.00 . . . no C1 C35 H35A 108.00 . . . no C1 C35 H35B 108.00 . . . no H35A C35 H35B 107.00 . . . no C36 C37 H37 121.00 . . . no C38 C37 H37 121.00 . . . no C39 C40 H40 121.00 . . . no C41 C40 H40 121.00 . . . no C41 C42 H42 120.00 . . . no C43 C42 H42 120.00 . . . no C42 C43 H43 120.00 . . . no C44 C43 H43 120.00 . . . 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 C3 O1 C2 C1 130.6(5) . . . . no C2 O1 C3 C4 63.1(7) . . . . no C2 O1 C3 C12 -121.5(6) . . . . no C13 O2 C14 C15 53.4(8) . . . . no C13 O2 C14 C23 -133.5(6) . . . . no C14 O2 C13 C1 88.7(7) . . . . no C24 O3 C25 C26 61.4(8) . . . . no C24 O3 C25 C34 -119.3(6) . . . . no C25 O3 C24 C1 121.5(6) . . . . no C35 O4 C36 C37 52.6(8) . . . . no C36 O4 C35 C1 72.4(7) . . . . no C35 O4 C36 C45 -131.5(6) . . . . no C80 C81 C82 C83 -121(3) . . . . no C81 C82 C83 C84 51(3) . . . . no C82 C83 C84 C85 -4(3) . . . . no C24 C1 C2 O1 47.2(7) . . . . no C13 C1 C35 O4 159.3(5) . . . . no C13 C1 C2 O1 -75.4(6) . . . . no C13 C1 C24 O3 166.4(5) . . . . no C2 C1 C24 O3 42.9(7) . . . . no C35 C1 C2 O1 169.3(5) . . . . no C24 C1 C35 O4 41.4(7) . . . . no C35 C1 C24 O3 -79.7(6) . . . . no C35 C1 C13 O2 148.6(5) . . . . no C2 C1 C35 O4 -80.6(7) . . . . no C2 C1 C13 O2 28.9(8) . . . . no C24 C1 C13 O2 -93.5(6) . . . . no O1 C3 C4 C5 177.6(6) . . . . no C4 C3 C12 C23 177.5(6) . . . . no C12 C3 C4 C5 2.3(9) . . . . no C4 C3 C12 C11 -4.9(9) . . . . no O1 C3 C12 C23 2.2(9) . . . . no O1 C3 C12 C11 179.8(5) . . . . no C3 C4 C5 C6 -1.0(10) . . . . no C3 C4 C5 Br1 -179.7(5) . . . . no C4 C5 C6 C7 178.2(6) . . . . no Br1 C5 C6 C7 -3.0(9) . . . . no Br1 C5 C6 C11 -179.0(5) . . . . no C4 C5 C6 C11 2.2(9) . . . . no C11 C6 C7 C8 1.0(9) . . . . no C5 C6 C7 C8 -174.9(7) . . . . no C7 C6 C11 C10 -1.3(9) . . . . no C7 C6 C11 C12 179.0(6) . . . . no C5 C6 C11 C12 -4.8(9) . . . . no C5 C6 C11 C10 174.9(6) . . . . no C6 C7 C8 Br2 -175.5(5) . . . . no C6 C7 C8 C9 1.0(11) . . . . no Br2 C8 C9 C10 173.8(5) . . . . no C7 C8 C9 C10 -2.9(11) . . . . no C8 C9 C10 C11 2.5(10) . . . . no C9 C10 C11 C6 -0.5(9) . . . . no C9 C10 C11 C12 179.2(6) . . . . no C10 C11 C12 C3 -173.6(6) . . . . no C10 C11 C12 C23 3.9(9) . . . . no C6 C11 C12 C23 -176.4(6) . . . . no C6 C11 C12 C3 6.1(9) . . . . no C11 C12 C23 C14 -118.7(7) . . . . no C11 C12 C23 C22 61.6(9) . . . . no C3 C12 C23 C22 -120.8(7) . . . . no C3 C12 C23 C14 58.8(9) . . . . no C15 C14 C23 C22 -8.3(10) . . . . no C15 C14 C23 C12 172.0(6) . . . . no C23 C14 C15 C16 4.5(10) . . . . no O2 C14 C15 C16 177.5(6) . . . . no O2 C14 C23 C22 178.5(6) . . . . no O2 C14 C23 C12 -1.2(9) . . . . no C14 C15 C16 C17 1.4(10) . . . . no C14 C15 C16 Br3 -175.2(5) . . . . no C15 C16 C17 C18 177.0(7) . . . . no C15 C16 C17 C22 -3.0(10) . . . . no Br3 C16 C17 C22 173.6(5) . . . . no Br3 C16 C17 C18 -6.5(9) . . . . no C18 C17 C22 C23 179.0(6) . . . . no C16 C17 C18 C19 -176.9(7) . . . . no C22 C17 C18 C19 3.0(10) . . . . no C18 C17 C22 C21 -3.7(10) . . . . no C16 C17 C22 C21 176.3(6) . . . . no C16 C17 C22 C23 -1.1(10) . . . . no C17 C18 C19 Br4 178.4(5) . . . . no C17 C18 C19 C20 0.1(11) . . . . no Br4 C19 C20 C21 179.2(5) . . . . no C18 C19 C20 C21 -2.5(11) . . . . no C19 C20 C21 C22 1.7(10) . . . . no C20 C21 C22 C23 178.7(6) . . . . no C20 C21 C22 C17 1.4(10) . . . . no C17 C22 C23 C14 6.6(10) . . . . no C17 C22 C23 C12 -173.7(6) . . . . no C21 C22 C23 C14 -170.7(6) . . . . no C21 C22 C23 C12 9.0(10) . . . . no O3 C25 C26 C27 178.1(7) . . . . no C34 C25 C26 C27 -1.3(11) . . . . no C26 C25 C34 C45 -176.0(6) . . . . no C26 C25 C34 C33 -1.0(9) . . . . no O3 C25 C34 C33 179.7(5) . . . . no O3 C25 C34 C45 4.7(8) . . . . no C25 C26 C27 C28 2.6(12) . . . . no C25 C26 C27 Br5 178.6(6) . . . . no Br5 C27 C28 C29 0.2(10) . . . . no Br5 C27 C28 C33 -177.6(5) . . . . no C26 C27 C28 C29 176.1(7) . . . . no C26 C27 C28 C33 -1.6(11) . . . . no C27 C28 C33 C32 176.9(7) . . . . no C29 C28 C33 C32 -1.0(9) . . . . no C29 C28 C33 C34 -178.6(6) . . . . no C27 C28 C33 C34 -0.7(9) . . . . no C27 C28 C29 C30 -174.4(7) . . . . no C33 C28 C29 C30 3.3(9) . . . . no C28 C29 C30 C31 -4.1(12) . . . . no C28 C29 C30 Br6 179.0(5) . . . . no Br6 C30 C31 C32 179.2(7) . . . . no C29 C30 C31 C32 2.4(13) . . . . no C30 C31 C32 C33 0.2(13) . . . . no C31 C32 C33 C28 -0.8(11) . . . . no C31 C32 C33 C34 176.8(7) . . . . no C28 C33 C34 C25 1.9(9) . . . . no C32 C33 C34 C45 -0.7(9) . . . . no C28 C33 C34 C45 176.9(5) . . . . no C32 C33 C34 C25 -175.6(6) . . . . no C25 C34 C45 C36 61.8(8) . . . . no C25 C34 C45 C44 -112.9(7) . . . . no C33 C34 C45 C36 -113.2(7) . . . . no C33 C34 C45 C44 72.2(8) . . . . no O4 C36 C37 C38 -177.1(6) . . . . no C45 C36 C37 C38 7.3(10) . . . . no O4 C36 C45 C34 2.2(9) . . . . no O4 C36 C45 C44 177.0(6) . . . . no C37 C36 C45 C34 178.0(6) . . . . no C37 C36 C45 C44 -7.2(10) . . . . no C36 C37 C38 Br7 175.5(5) . . . . no C36 C37 C38 C39 -3.4(10) . . . . no Br7 C38 C39 C40 -1.9(9) . . . . no Br7 C38 C39 C44 -179.1(5) . . . . no C37 C38 C39 C40 177.0(7) . . . . no C37 C38 C39 C44 -0.2(10) . . . . no C38 C39 C40 C41 -176.9(6) . . . . no C44 C39 C40 C41 0.1(10) . . . . no C38 C39 C44 C43 178.3(6) . . . . no C38 C39 C44 C45 0.3(9) . . . . no C40 C39 C44 C43 1.2(10) . . . . no C40 C39 C44 C45 -176.9(6) . . . . no C39 C40 C41 Br8 177.0(5) . . . . no C39 C40 C41 C42 -1.6(11) . . . . no Br8 C41 C42 C43 -176.9(6) . . . . no C40 C41 C42 C43 1.8(12) . . . . no C41 C42 C43 C44 -0.3(11) . . . . no C42 C43 C44 C39 -1.1(10) . . . . no C42 C43 C44 C45 177.0(7) . . . . no C39 C44 C45 C34 178.0(6) . . . . no C39 C44 C45 C36 3.3(10) . . . . no C43 C44 C45 C34 0.0(10) . . . . no C43 C44 C45 C36 -174.7(6) . . . . 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 Br1 O1 2.955(5) . 3_465 no Br1 O3 3.460(5) . 3_465 no Br1 C3 3.481(7) . 3_465 no Br1 C83 3.49(2) . 3_565 no Br2 C41 3.648(7) . 1_545 no Br2 C42 3.699(8) . 1_545 no Br2 Cl60 3.648(4) . . no Br2 Br8 3.4385(12) . 1_545 no Br3 Cl63 3.71(4) . 4_655 no Br3 Cl51 3.752(5) . 4_655 no Br3 C72 3.74(3) . 1_655 no Br3 Br6 3.5071(13) . 1_545 no Br3 C28 3.662(7) . 4_645 no Br3 C34 3.652(6) . 4_645 no Br3 O4 3.083(5) . 4_645 no Br3 C33 3.505(6) . 4_645 no Br4 C8 3.619(7) . 1_655 no Br4 C7 3.234(6) . 1_655 no Br4 C42 3.634(8) . 3_565 no Br4 C71 3.37(3) . 1_655 no Br4 C6 3.573(7) . 1_655 no Br5 Br7 3.8032(13) . 1_655 no Br5 Cl63 3.59(4) . 1_665 no Br5 Cl50 3.768(6) . 1_665 no Br5 Cl62 3.677(14) . 1_665 no Br6 Br8 3.8055(12) . 3_575 no Br6 C16 3.511(7) . 1_565 no Br6 C17 3.682(7) . 1_565 no Br6 Cl50 3.753(5) . 4_565 no Br6 Br3 3.5071(13) . 1_565 no Br7 Br5 3.8032(13) . 1_455 no Br7 C7 3.322(6) . 3_465 no Br7 C8 3.359(8) . 3_465 no Br7 C83 3.74(3) . . no Br8 Br6 3.8055(12) . 3_475 no Br8 C31 3.523(9) . 3_475 no Br8 Br2 3.4385(12) . 1_565 no Br8 C30 3.295(9) . 3_475 no Br8 C29 3.564(6) . 3_475 no Br1 H7 2.7500 . . no Br1 H83B 2.8200 . 3_565 no Br2 H43 3.0100 . 3_465 no Br3 H72A 3.0600 . 1_655 no Br3 H75A 3.1100 . 1_655 no Br3 H18 2.7300 . . no Br4 H71A 2.4300 . 1_655 no Br4 H50B 3.1500 . 4_655 no Br4 H84B 3.2200 . 1_655 no Br5 H60B 3.0700 . 1_665 no Br5 H15 3.1500 . 4_655 no Br5 H29 2.7400 . . no Br6 H24A 3.0100 . 4_655 no Br7 H83A 2.8300 . . no Br7 H40 2.7100 . . no Br8 H60A 3.1200 . 3_565 no Cl50 C31 3.635(11) . 4_535 no Cl50 C14 3.557(9) . 4_545 no Cl50 Br5 3.768(6) . 1_445 no Cl50 Br6 3.753(5) . 4_535 no Cl51 Br3 3.752(5) . 4_645 no Cl51 C72 3.14(3) . 4_545 no Cl51 O4 3.401(7) . 1_545 no Cl60 Br2 3.648(4) . . no Cl62 C80 3.35(3) . 4_545 no Cl62 Br5 3.677(14) . 1_445 no Cl63 C80 2.93(5) . 4_545 no Cl63 Br3 3.71(4) . 4_645 no Cl63 C85 3.27(4) . 4_545 no Cl63 Br5 3.59(4) . 1_445 no Cl50 H31 2.7500 . 4_535 no Cl50 H75C 3.0000 . 1_545 no Cl51 H72B 2.2300 . 4_545 no Cl61 H29 3.1500 . 1_445 no Cl61 H35B 2.9200 . 4_545 no Cl62 H80B 2.6300 . 4_545 no Cl63 H13B 3.1300 . 4_545 no Cl63 H80B 3.0100 . 4_545 no Cl63 H85A 2.9600 . 4_545 no Cl63 H85B 2.8800 . 4_545 no Cl63 H80C 2.2000 . 4_545 no O1 O3 2.909(7) . . no O1 C14 2.965(8) . . no O1 O2 2.738(7) . . no O1 Br1 2.955(5) . 3_565 no O2 C3 2.938(7) . . no O2 O1 2.738(7) . . no O3 Br1 3.460(5) . 3_565 no O3 O4 2.888(6) . . no O3 O1 2.909(7) . . no O3 C36 3.010(8) . . no O4 Cl51 3.401(7) . 1_565 no O4 C25 2.964(8) . . no O4 O3 2.888(6) . . no O4 Br3 3.083(5) . 4_655 no O1 H24B 2.5800 . . no O2 H50A 2.6900 . 4_555 no O2 H2A 2.6800 . . no O3 H2B 2.5700 . . no O4 H24A 2.8100 . . no C2 C85 3.60(3) . . no C2 C14 3.549(9) . . no C2 C37 3.442(9) . . no C2 C36 3.215(9) . . no C3 O2 2.938(7) . . no C3 Br1 3.481(7) . 3_565 no C4 C70 3.55(4) . . no C4 C71 3.19(3) . . no C5 C71 3.34(3) . . no C6 Br4 3.573(7) . 1_455 no C7 Br4 3.234(6) . 1_455 no C7 Br7 3.322(6) . 3_565 no C8 Br7 3.359(8) . 3_565 no C8 Br4 3.619(7) . 1_455 no C10 C21 3.264(10) . . no C10 C22 3.234(9) . . no C11 C21 3.281(10) . . no C14 C2 3.549(9) . . no C14 Cl50 3.557(9) . 4_555 no C14 C24 3.510(9) . . no C14 O1 2.965(8) . . no C16 Br6 3.511(7) . 1_545 no C17 Br6 3.682(7) . 1_545 no C18 C72 2.97(3) . 1_655 no C18 C71 3.48(3) . 1_655 no C19 C72 3.54(3) . 1_655 no C19 C71 3.45(3) . 1_655 no C20 C41 3.394(10) . 3_565 no C20 C40 3.403(10) . 3_565 no C21 C11 3.281(10) . . no C21 C10 3.264(10) . . no C22 C10 3.234(9) . . no C24 C14 3.510(9) . . no C24 C36 3.530(9) . . no C25 O4 2.964(8) . . no C28 Br3 3.662(7) . 4_655 no C29 Br8 3.564(6) . 3_575 no C30 Br8 3.295(9) . 3_575 no C31 Br8 3.523(9) . 3_575 no C31 Cl50 3.635(11) . 4_565 no C32 C43 3.372(12) . . no C32 C44 3.345(10) . . no C33 C43 3.371(10) . . no C33 Br3 3.505(6) . 4_655 no C34 Br3 3.652(6) . 4_655 no C36 C24 3.530(9) . . no C36 O3 3.010(8) . . no C36 C2 3.215(9) . . no C37 C2 3.442(9) . . no C40 C20 3.403(10) . 3_465 no C41 Br2 3.648(7) . 1_565 no C41 C20 3.394(10) . 3_465 no C42 Br4 3.634(8) . 3_465 no C42 Br2 3.699(8) . 1_565 no C43 C32 3.372(12) . . no C43 C33 3.371(10) . . no C44 C32 3.345(10) . . no C50 C72 3.36(3) . 4_545 no C62 C80 2.27(6) . 4_545 no C70 C74 2.64(4) . . no C70 C4 3.55(4) . . no C71 C18 3.48(3) . 1_455 no C71 C4 3.19(3) . . no C71 C5 3.34(3) . . no C71 Br4 3.37(3) . 1_455 no C71 C19 3.45(3) . 1_455 no C72 C50 3.36(3) . 4_555 no C72 C19 3.54(3) . 1_455 no C72 C18 2.97(3) . 1_455 no C72 Cl51 3.14(3) . 4_555 no C72 Br3 3.74(3) . 1_455 no C74 C70 2.64(4) . . no C80 Cl62 3.35(3) . 4_555 no C80 C62 2.27(6) . 4_555 no C80 C85 2.41(4) . . no C80 Cl63 2.93(5) . 4_555 no C81 C85 2.34(4) . . no C83 Br7 3.74(3) . . no C83 Br1 3.49(2) . 3_465 no C85 C80 2.41(4) . . no C85 C2 3.60(3) . . no C85 Cl63 3.27(4) . 4_555 no C85 C81 2.34(4) . . no C2 H4 2.8800 . . no C2 H71B 2.8900 . . no C3 H71B 2.6800 . . no C4 H84A 3.0300 . . no C4 H71B 2.5100 . . no C4 H2A 2.7800 . . no C5 H71A 2.9600 . . no C5 H71B 2.9500 . . no C9 H40 2.8600 . 3_565 no C10 H21 2.9900 . . no C11 H21 2.7600 . . no C12 H21 2.6100 . . no C13 H15 2.8100 . . no C14 H24B 2.8600 . . no C15 H13A 2.5500 . . no C16 H82B 2.7400 . 1_655 no C16 H72A 3.0500 . 1_655 no C17 H72A 2.7100 . 1_655 no C17 H82B 2.9200 . 1_655 no C18 H72A 2.0800 . 1_655 no C19 H71A 2.7600 . 1_655 no C19 H72A 2.8700 . 1_655 no C19 H84B 2.9100 . 1_655 no C21 H10 2.9400 . . no C22 H10 2.6800 . . no C23 H10 2.6100 . . no C24 H75B 2.8400 . 1_655 no C24 H26 2.9000 . . no C24 H82A 2.8900 . 1_655 no C26 H24A 2.7400 . . no C28 H15 3.0300 . 4_655 no C29 H15 2.9000 . 4_655 no C32 H62A 2.8200 . 1_565 no C32 H43 3.0000 . . no C33 H43 2.8100 . . no C34 H43 2.6300 . . no C35 H37 2.8200 . . no C36 H2B 2.5200 . . no C37 H2B 2.7300 . . no C37 H35A 2.5900 . . no C40 H20 3.0300 . 3_465 no C43 H32 2.9800 . . no C44 H32 2.7700 . . no C45 H32 2.6000 . . no C45 H2B 3.0400 . . no C50 H72B 2.4200 . 4_545 no C62 H80A 2.3400 . 4_545 no C62 H80B 2.0300 . 4_545 no C62 H80C 2.0800 . 4_545 no C70 H73A 3.0400 . . no C70 H74A 2.6600 . . no C70 H74B 2.1100 . . no C71 H2A 2.8100 . . no C71 H50A 3.0900 . 4_555 no C71 H74B 2.7800 . . no C72 H18 2.5600 . 1_455 no C72 H50A 2.8500 . 4_555 no C73 H70C 2.5300 . . no C74 H70C 1.8500 . . no C74 H70B 2.9000 . . no C75 H26 2.9700 . 1_455 no C80 H85B 1.9400 . . no C80 H62A 2.6700 . 4_555 no C80 H85C 2.1000 . . no C80 H85A 3.0400 . . no C81 H85C 1.9100 . . no C81 H62B 2.8100 . 4_555 no C81 H85B 2.1900 . . no C81 H37 3.0900 . . no C82 H85B 2.2200 . . no C82 H24B 3.0700 . 1_455 no C82 H85C 2.7000 . . no C82 H26 3.0600 . 1_455 no C84 H81B 2.5000 . . no C85 H80B 2.9600 . . no C85 H2A 2.6200 . . no C85 H62B 3.0800 . 4_555 no C85 H82B 2.6300 . . no C85 H80C 1.8100 . . no C85 H81B 2.0200 . . no H2A C71 2.8100 . . no H2A H85A 2.3700 . . no H2A H85C 2.2600 . . no H2A C4 2.7800 . . no H2A C85 2.6200 . . no H2A H35A 2.5400 . . no H2A O2 2.6800 . . no H2A H73A 2.4800 . . no H2A H71B 1.9800 . . no H2B C37 2.7300 . . no H2B C45 3.0400 . . no H2B O3 2.5700 . . no H2B C36 2.5200 . . no H4 C2 2.8800 . . no H7 Br1 2.7500 . . no H10 C23 2.6100 . . no H10 C22 2.6800 . . no H10 C21 2.9400 . . no H13A H29 2.5600 . 4_645 no H13A H24B 2.4700 . . no H13A H35B 2.5400 . . no H13A C15 2.5500 . . no H13A H24A 2.5000 . . no H13A H15 2.1700 . . no H13B H35B 2.1800 . . no H13B H35A 2.3900 . . no H13B Cl63 3.1300 . 4_555 no H15 C13 2.8100 . . no H15 H13A 2.1700 . . no H15 Br5 3.1500 . 4_645 no H15 C28 3.0300 . 4_645 no H15 C29 2.9000 . 4_645 no H18 H72B 2.5900 . 1_655 no H18 C72 2.5600 . 1_655 no H18 H72A 1.7800 . 1_655 no H18 Br3 2.7300 . . no H20 C40 3.0300 . 3_565 no H21 C12 2.6100 . . no H21 C11 2.7600 . . no H21 C10 2.9900 . . no H24A O4 2.8100 . . no H24A C26 2.7400 . . no H24A H13A 2.5000 . . no H24A H75B 2.5100 . 1_655 no H24A Br6 3.0100 . 4_645 no H24B O1 2.5800 . . no H24B C14 2.8600 . . no H24B H13A 2.4700 . . no H24B H75B 2.3500 . 1_655 no H24B H82A 2.2300 . 1_655 no H24B C82 3.0700 . 1_655 no H26 H81A 2.5900 . 1_655 no H26 H82A 2.2800 . 1_655 no H26 H75B 2.2900 . 1_655 no H26 C82 3.0600 . 1_655 no H26 C24 2.9000 . . no H26 C75 2.9700 . 1_655 no H29 Cl61 3.1500 . 1_665 no H29 Br5 2.7400 . . no H29 H13A 2.5600 . 4_655 no H31 Cl50 2.7500 . 4_565 no H32 C43 2.9800 . . no H32 C44 2.7700 . . no H32 H62A 2.4000 . 1_565 no H32 C45 2.6000 . . no H35A H13B 2.3900 . . no H35A H73A 2.3900 . . no H35A H37 2.1900 . . no H35A H85C 2.5900 . . no H35A C37 2.5900 . . no H35A H2A 2.5400 . . no H35B Cl61 2.9200 . 4_555 no H35B H13B 2.1800 . . no H35B H13A 2.5400 . . no H37 C81 3.0900 . . no H37 H35A 2.1900 . . no H37 H81B 2.3900 . . no H37 C35 2.8200 . . no H40 C9 2.8600 . 3_465 no H40 Br7 2.7100 . . no H43 C32 3.0000 . . no H43 Br2 3.0100 . 3_565 no H43 C33 2.8100 . . no H43 C34 2.6300 . . no H50A C72 2.8500 . 4_545 no H50A H72B 2.0000 . 4_545 no H50A C71 3.0900 . 4_545 no H50A O2 2.6900 . 4_545 no H50A H85A 2.4400 . 4_545 no H50B Br4 3.1500 . 4_645 no H60A Br8 3.1200 . 3_465 no H60B Br5 3.0700 . 1_445 no H62A H32 2.4000 . 1_545 no H62A C80 2.6700 . 4_545 no H62A C32 2.8200 . 1_545 no H62A H80C 2.5900 . 4_545 no H62A H80A 2.3500 . 4_545 no H62B H80C 1.3700 . 4_545 no H62B H80B 1.1200 . 4_545 no H62B C81 2.8100 . 4_545 no H62B C85 3.0800 . 4_545 no H62B H80A 1.5500 . 4_545 no H70B C74 2.9000 . . no H70B H74A 2.5800 . . no H70C C73 2.5300 . . no H70C H74A 2.0100 . . no H70C H74B 1.1800 . . no H70C C74 1.8500 . . no H70C H72A 2.5700 . . no H71A Br4 2.4300 . 1_455 no H71A C19 2.7600 . 1_455 no H71A C5 2.9600 . . no H71B H2A 1.9800 . . no H71B C5 2.9500 . . no H71B C2 2.8900 . . no H71B C3 2.6800 . . no H71B C4 2.5100 . . no H71B H73A 2.5800 . . no H72A C19 2.8700 . 1_455 no H72A H70C 2.5700 . . no H72A H74B 2.3400 . . no H72A H18 1.7800 . 1_455 no H72A Br3 3.0600 . 1_455 no H72A C16 3.0500 . 1_455 no H72A C17 2.7100 . 1_455 no H72A C18 2.0800 . 1_455 no H72B C50 2.4200 . 4_555 no H72B H50A 2.0000 . 4_555 no H72B Cl51 2.2300 . 4_555 no H72B H18 2.5900 . 1_455 no H73A C70 3.0400 . . no H73A H71B 2.5800 . . no H73A H35A 2.3900 . . no H73A H2A 2.4800 . . no H73B H75A 2.2400 . . no H74A C70 2.6600 . . no H74A H70C 2.0100 . . no H74A H70B 2.5800 . . no H74B H70C 1.1800 . . no H74B H72A 2.3400 . . no H74B C70 2.1100 . . no H74B C71 2.7800 . . no H75A H73B 2.2400 . . no H75A Br3 3.1100 . 1_455 no H75B H26 2.2900 . 1_455 no H75B H24A 2.5100 . 1_455 no H75B H24B 2.3500 . 1_455 no H75B C24 2.8400 . 1_455 no H75C Cl50 3.0000 . 1_565 no H80A H85B 2.4700 . . no H80A C62 2.3400 . 4_555 no H80A H62B 1.5500 . 4_555 no H80A H62A 2.3500 . 4_555 no H80A H82B 2.4000 . . no H80B C85 2.9600 . . no H80B C62 2.0300 . 4_555 no H80B H62B 1.1200 . 4_555 no H80B H85C 2.3900 . . no H80B Cl62 2.6300 . 4_555 no H80B Cl63 3.0100 . 4_555 no H80C C85 1.8100 . . no H80C H82B 2.4800 . . no H80C H85A 2.2300 . . no H80C Cl63 2.2000 . 4_555 no H80C C62 2.0800 . 4_555 no H80C H62A 2.5900 . 4_555 no H80C H62B 1.3700 . 4_555 no H80C H85B 1.2600 . . no H80C H85C 1.8000 . . no H81A H26 2.5900 . 1_455 no H81B H85C 1.3400 . . no H81B H85B 2.3000 . . no H81B C84 2.5000 . . no H81B C85 2.0200 . . no H81B H37 2.3900 . . no H81B H83A 2.5700 . . no H82A C24 2.8900 . 1_455 no H82A H26 2.2800 . 1_455 no H82A H24B 2.2300 . 1_455 no H82B C17 2.9200 . 1_455 no H82B C16 2.7400 . 1_455 no H82B C85 2.6300 . . no H82B H80A 2.4000 . . no H82B H80C 2.4800 . . no H82B H85B 1.9400 . . no H83A H81B 2.5700 . . no H83A Br7 2.8300 . . no H83B Br1 2.8200 . 3_465 no H84A C4 3.0300 . . no H84B Br4 3.2200 . 1_455 no H84B C19 2.9100 . 1_455 no H85A H80C 2.2300 . . no H85A Cl63 2.9600 . 4_555 no H85A H50A 2.4400 . 4_555 no H85A C80 3.0400 . . no H85A H2A 2.3700 . . no H85B H80C 1.2600 . . no H85B H81B 2.3000 . . no H85B H82B 1.9400 . . no H85B C80 1.9400 . . no H85B C81 2.1900 . . no H85B C82 2.2200 . . no H85B H80A 2.4700 . . no H85B Cl63 2.8800 . 4_555 no H85C H80C 1.8000 . . no H85C H81B 1.3400 . . no H85C H80B 2.3900 . . no H85C C80 2.1000 . . no H85C C81 1.9100 . . no H85C C82 2.7000 . . no H85C H2A 2.2600 . . no H85C H35A 2.5900 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C7 H7 Br1 0.9500 2.7500 3.173(7) 108.00 . yes C18 H18 Br3 0.9500 2.7300 3.164(9) 109.00 . yes C29 H29 Br5 0.9500 2.7400 3.165(9) 108.00 . yes C31 H31 Cl50 0.9500 2.7500 3.635(11) 156.00 4_565 yes C40 H40 Br7 0.9500 2.7100 3.152(8) 109.00 . yes C83 H83A Br7 0.9900 2.8300 3.74(3) 153.00 . yes C83 H83B Br1 0.9900 2.8200 3.49(2) 125.00 3_465 yes _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 69.12 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.029 _refine_diff_density_min -2.007 _refine_diff_density_rms 0.177 #== END OF THE CIF FILE