data_global _publ_section_title ; ACS Publications. We are sorry, but the Supporting Information file you have requested is not available. You are receiving this replacement file due to the unintentional generation of several Supporting Info links on the website. We are currently working to correct this problem, and apologize for any inconvenience. ; loop_ _publ_author_name _publ_author_address 'ACS Publications' ; pubshelp@acs.org ; data_NotAvailable loop_ _chemical_name_common ; We are sorry, but the Supporting Information file you have requested is not available. You are receiving this replacement file due to the unintentional generation of several Supporting Info links on the website. We are currently working to correct this problem, and apologize for any inconvenience. ; #_chemical_formula_sum 'H2' #_chemical_formula_weight 2 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' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.902(3) _cell_length_b 3.9832(6) _cell_length_c 19.1281(18) _cell_angle_alpha 90.00 _cell_angle_beta 105.010(8) _cell_angle_gamma 90.00 _cell_volume 2421.3(5) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 35 _cell_measurement_theta_min 16.93 _cell_measurement_theta_max 44.69 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 0.37410(13) 0.2694(12) 0.2815(3) 0.0382(11) Uani 1 1 d . . . C1A C 0.38133(13) 0.1021(12) 0.3501(3) 0.0402(11) Uani 1 1 d . . . C1B C 0.38871(12) -0.0244(12) 0.4074(3) 0.0401(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.040(2) 0.038(3) 0.035(3) -0.008(2) 0.0071(19) -0.0038(18) C1A 0.037(2) 0.043(3) 0.040(3) -0.010(2) 0.0093(19) -0.005(2) C1B 0.035(2) 0.049(3) 0.037(3) -0.005(2) 0.0092(19) 0.000(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C1A 1.436(7) . ? C1A C1B 1.174(7) . ? #====END