 
data_Br_383K 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C10 H17 Br Cd N4 S3' 
_chemical_formula_weight          481.77 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 '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' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cd'  'Cd'  -0.8075   1.2024 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'hexagonal'
_symmetry_space_group_name_H-M    'P 63/m m c' 
_symmetry_space_group_name_HALL   '-P 6c 2c'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-y, -x, -z+1/2' 
 '-x+y, y, -z+1/2' 
 'x, x-y, -z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z-1/2' 
 'x-y, -y, z-1/2' 
 '-x, -x+y, z-1/2' 
 
_cell_length_a                    9.8431(14) 
_cell_length_b                    9.8431(14) 
_cell_length_c                    10.8128(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      907.3(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     383(2) 
_cell_measurement_reflns_used     205 
_cell_measurement_theta_min       3.04 
_cell_measurement_theta_max       30.4 
 
_exptl_crystal_description        columnar 
_exptl_crystal_colour             colorless  
_exptl_crystal_size_max           0.20	
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.701 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              438 
_exptl_absorpt_coefficient_mu     3.741 
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.473 
_exptl_absorpt_correction_T_max   0.478	 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       383(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3933 
_diffrn_reflns_av_R_equivalents   0.0929 
_diffrn_reflns_av_sigmaI/netI     0.0627 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          3.04 
_diffrn_reflns_theta_max          30.40 
_reflns_number_total              495 
_reflns_number_gt                 205 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ?
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          495 
_refine_ls_number_parameters      73 
_refine_ls_number_restraints      234 
_refine_ls_R_factor_all           0.4592 
_refine_ls_R_factor_gt            0.3351 
_refine_ls_wR_factor_ref          0.5691 
_refine_ls_wR_factor_gt           0.5509 
_refine_ls_goodness_of_fit_ref    1.336 
_refine_ls_restrained_S_all       0.974 
_refine_ls_shift/su_max           0.021 
_refine_ls_shift/su_mean          0.002 
 
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 
Cd1 Cd 1.0000 1.0000 0.0000 0.2057(8) Uani 1 12 d SDU . . 
S1 S 0.85462(17) 0.7092(3) 0.1233(2) 0.239(3) Uani 0.50 2 d SPDU . . 
C1 C 0.8831(5) 0.7661(10) 0.2500 0.2509(14) Uani 1 4 d SDU . . 
N1 N 0.9053(2) 0.8105(4) 0.1288(4) 0.241(3) Uani 0.50 2 d SPDU . . 
C3 C 0.6667 0.3333 0.1094(4) 0.2323(17) Uani 0.50 6 d SPDU . . 
C2 C 0.7175(4) 0.2825(4) -0.0046(8) 0.2057(8) Uani 0.07 2 d SPDU . . 
N2 N 0.6667 0.3333 0.2500 0.2412(10) Uani 1 12 d SDU . . 
C2A C 0.7174(4) 0.4349(7) -0.0046(8) 0.219(2) Uani 0.07 2 d SPDU . . 
C2B C 0.5651(7) 0.2825(4) -0.0046(8) 0.214(2) Uani 0.07 2 d SPDU . . 
C3A C 0.6667 0.3333 0.3850(4) 0.2432(14) Uani 0.50 6 d SPDU . . 
C2C C 0.7179(3) 0.2821(3) 0.4956(8) 0.2450(12) Uani 0.07 2 d SPDU . . 
C2D C 0.7179(4) 0.4359(7) 0.4956(8) 0.247(2) Uani 0.07 2 d SPDU . . 
C2E C 0.5641(7) 0.2820(4) 0.4956(8) 0.242(2) Uani 0.07 2 d SPDU . . 
C4 C 0.8432(10) 0.4216(5) 0.2500 0.251(3) Uani 0.33 4 d SPDU . . 
C5 C 0.5784(5) 0.4216(5) 0.2500 0.2515(15) Uani 0.33 4 d SPDU . . 
C6 C 0.5785(5) 0.1571(10) 0.2500 0.248(3) Uani 0.16 4 d SPDU . . 
Br1 Br 0.6667 0.3333 0.6348(7) 0.2509(14) Uani 0.25 6 d SPDU . . 
Br1A Br 0.6667 0.3333 -0.1512(7) 0.2509(14) Uani 0.25 6 d SPDU . . 
 
 
_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_2 
 _geom_bond_publ_flag 
Cd1 N1 2.132(4) 2_765 ? 
Cd1 N1 2.132(4) 3_675 ? 
Cd1 N1 2.132(4) 14_565 ? 
Cd1 N1 2.132(4) . ? 
Cd1 N1 2.132(4) 13_775 ? 
Cd1 N1 2.132(4) 15_655 ? 
Cd1 S1 2.814(3) 2_765 ? 
Cd1 S1 2.814(3) . ? 
Cd1 S1 2.814(3) 3_675 ? 
Cd1 S1 2.814(3) 15_655 ? 
Cd1 S1 2.814(3) 14_565 ? 
Cd1 S1 2.814(3) 13_775 ? 
S1 N1 0.865(5) . ? 
S1 C1 1.453(4) . ? 
C1 N1 1.364(5) 16_556 ? 
C1 N1 1.364(5) . ? 
C1 S1 1.453(4) 16_556 ? 
C3 C3A 0.060(7) 16_556 ? 
C3 N2 1.520(5) . ? 
C3 C2E 1.433(9) 17_656 ? 
C3 C2E 1.433(9) 16_556 ? 
C3 C2E 1.433(9) 18_666 ? 
C3 C2D 1.433(9) 18_666 ? 
C3 C2D 1.433(9) 17_656 ? 
C3 C2D 1.433(9) 16_556 ? 
C3 C2C 1.433(9) 18_666 ? 
C3 C2C 1.433(9) 17_656 ? 
C3 C2C 1.433(9) 16_556 ? 
C3 C2B 1.506(9) 2_655 ? 
C2 C2A 0.000(15) 3_665 ? 
C2 C2B 0.000(15) 2_655 ? 
C2 C2C 0.097(12) 16_556 ? 
C2 C2D 0.097(12) 18_666 ? 
C2 C2E 0.097(12) 17_656 ? 
C2 Br1 1.653(10) 16_556 ? 
C2 Br1A 1.806(10) . ? 
C2 C3A 1.556(9) 16_556 ? 
C2 C2B 1.500(7) . ? 
C2 C2A 1.500(7) 2_655 ? 
C2 C2D 1.510(7) 17_656 ? 
N2 C3A 1.460(5) 16_556 ? 
N2 C3A 1.460(5) . ? 
N2 C3 1.520(5) 16_556 ? 
N2 C6 1.503(8) . ? 
N2 C6 1.503(8) 2_655 ? 
N2 C6 1.503(8) 3_665 ? 
N2 C5 1.505(8) 3_665 ? 
N2 C5 1.505(8) . ? 
N2 C5 1.505(8) 2_655 ? 
N2 C4 1.505(8) . ? 
N2 C4 1.505(8) 3_665 ? 
C2A C2B 0.000(19) 3_665 ? 
C2A C2 0.000(16) 2_655 ? 
C2A C2D 0.097(12) 16_556 ? 
C2A C2C 0.097(12) 17_656 ? 
C2A C2E 0.097(12) 18_666 ? 
C2A Br1 1.653(10) 16_556 ? 
C2A Br1A 1.806(10) . ? 
C2A C3A 1.556(9) 16_556 ? 
C2A C2A 1.499(10) 3_665 ? 
C2A C2B 1.500(7) 2_655 ? 
C2A C2D 1.510(7) 18_666 ? 
C2B C2A 0.000(19) 2_655 ? 
C2B C2 0.000(18) 3_665 ? 
C2B C2D 0.097(12) 17_656 ? 
C2B C2E 0.097(12) 16_556 ? 
C2B C2C 0.097(12) 18_666 ? 
C2B Br1 1.653(10) 16_556 ? 
C2B Br1A 1.807(10) . ? 
C2B C3A 1.556(9) 16_556 ? 
C2B C2B 1.500(11) 2_655 ? 
C2B C2A 1.500(7) 3_665 ? 
C2B C2D 1.510(7) 18_666 ? 
C3A C3 0.060(7) 16_556 ? 
C3A C2E 1.481(9) 2_655 ? 
C3A C2E 1.481(9) 3_665 ? 
C3A C2D 1.481(9) 3_665 ? 
C3A C2E 1.481(9) . ? 
C3A C2D 1.481(9) 2_655 ? 
C3A C2D 1.481(9) . ? 
C3A C2C 1.481(9) . ? 
C3A C2C 1.481(9) 3_665 ? 
C3A C2C 1.481(9) 2_655 ? 
C3A C2B 1.556(9) 17_656 ? 
C2C C2E 0.000(16) 2_655 ? 
C2C C2D 0.000(16) 3_665 ? 
C2C C2B 0.097(12) 17_656 ? 
C2C C2A 0.097(12) 18_666 ? 
C2C C2 0.097(12) 16_556 ? 
C2C Br1 1.740(10) . ? 
C2C Br1A 1.896(11) 16_556 ? 
C2C C3 1.433(9) 16_556 ? 
C2C C2D 1.514(7) 2_655 ? 
C2C C2B 1.510(7) 16_556 ? 
C2C C2A 1.510(7) 17_656 ? 
C2D C2E 0.000(19) 3_665 ? 
C2D C2C 0.000(19) 2_655 ? 
C2D C2B 0.097(12) 18_666 ? 
C2D C2A 0.097(12) 16_556 ? 
C2D C2 0.097(12) 17_656 ? 
C2D Br1 1.740(10) . ? 
C2D Br1A 1.896(11) 16_556 ? 
C2D C3 1.433(9) 16_556 ? 
C2D C2D 1.514(10) 3_665 ? 
C2D C2B 1.510(7) 17_656 ? 
C2D C2A 1.510(7) 18_666 ? 
C2E C2D 0.000(19) 2_655 ? 
C2E C2C 0.000(13) 3_665 ? 
C2E C2B 0.097(12) 16_556 ? 
C2E C2A 0.097(12) 17_656 ? 
C2E C2 0.097(12) 18_666 ? 
C2E Br1 1.741(10) . ? 
C2E Br1A 1.896(11) 16_556 ? 
C2E C3 1.433(9) 16_556 ? 
C2E C2D 1.514(7) 3_665 ? 
C2E C2B 1.510(7) 17_656 ? 
C2E C2A 1.510(7) 18_666 ? 
C4 C5 0.000(7) 3_665 ? 
C4 C6 0.003(10) 2_655 ? 
C5 C4 0.000(13) 2_655 ? 
C5 C6 0.002(13) 3_665 ? 
C6 C5 0.003(10) 2_655 ? 
C6 C4 0.003(10) 3_665 ? 
Br1 Br1A 0.177(11) 16_556 ? 
Br1 C2A 1.653(10) 18_666 ? 
Br1 C2 1.653(10) 16_556 ? 
Br1 C2A 1.653(10) 17_656 ? 
Br1 C2 1.653(10) 18_666 ? 
Br1 C2A 1.653(10) 16_556 ? 
Br1 C2 1.653(10) 17_656 ? 
Br1 C2B 1.653(10) 17_656 ? 
Br1 C2B 1.653(10) 16_556 ? 
Br1 C2B 1.653(10) 18_666 ? 
Br1 C2D 1.740(10) 3_665 ? 
Br1 C2D 1.740(10) 2_655 ? 
Br1A Br1 0.177(11) 16_556 ? 
Br1A C2A 1.806(10) 3_665 ? 
Br1A C2A 1.806(10) 2_655 ? 
Br1A C2 1.806(10) 3_665 ? 
Br1A C2 1.806(10) 2_655 ? 
Br1A C2B 1.807(10) 2_655 ? 
Br1A C2B 1.807(10) 3_665 ? 
Br1A C2D 1.896(11) 18_666 ? 
Br1A C2D 1.896(11) 17_656 ? 
 
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_3 
 _geom_angle_publ_flag 
N1 Cd1 N1 81.98(17) 2_765 3_675 ? 
N1 Cd1 N1 180.0 2_765 14_565 ? 
N1 Cd1 N1 98.02(17) 3_675 14_565 ? 
N1 Cd1 N1 81.98(17) 2_765 . ? 
N1 Cd1 N1 81.98(17) 3_675 . ? 
N1 Cd1 N1 98.02(17) 14_565 . ? 
N1 Cd1 N1 98.02(17) 2_765 13_775 ? 
N1 Cd1 N1 98.02(17) 3_675 13_775 ? 
N1 Cd1 N1 81.98(17) 14_565 13_775 ? 
N1 Cd1 N1 180.0 . 13_775 ? 
N1 Cd1 N1 98.02(17) 2_765 15_655 ? 
N1 Cd1 N1 180.0 3_675 15_655 ? 
N1 Cd1 N1 81.98(17) 14_565 15_655 ? 
N1 Cd1 N1 98.02(17) . 15_655 ? 
N1 Cd1 N1 81.98(17) 13_775 15_655 ? 
N1 Cd1 S1 12.48(13) 2_765 2_765 ? 
N1 Cd1 S1 91.38(8) 3_675 2_765 ? 
N1 Cd1 S1 167.52(13) 14_565 2_765 ? 
N1 Cd1 S1 91.38(8) . 2_765 ? 
N1 Cd1 S1 88.62(8) 13_775 2_765 ? 
N1 Cd1 S1 88.62(8) 15_655 2_765 ? 
N1 Cd1 S1 91.38(8) 2_765 . ? 
N1 Cd1 S1 91.38(8) 3_675 . ? 
N1 Cd1 S1 88.62(8) 14_565 . ? 
N1 Cd1 S1 12.48(13) . . ? 
N1 Cd1 S1 167.52(13) 13_775 . ? 
N1 Cd1 S1 88.62(8) 15_655 . ? 
S1 Cd1 S1 99.40(7) 2_765 . ? 
N1 Cd1 S1 91.38(8) 2_765 3_675 ? 
N1 Cd1 S1 12.48(13) 3_675 3_675 ? 
N1 Cd1 S1 88.62(8) 14_565 3_675 ? 
N1 Cd1 S1 91.38(8) . 3_675 ? 
N1 Cd1 S1 88.62(8) 13_775 3_675 ? 
N1 Cd1 S1 167.52(13) 15_655 3_675 ? 
S1 Cd1 S1 99.40(7) 2_765 3_675 ? 
S1 Cd1 S1 99.40(7) . 3_675 ? 
N1 Cd1 S1 88.62(8) 2_765 15_655 ? 
N1 Cd1 S1 167.52(13) 3_675 15_655 ? 
N1 Cd1 S1 91.38(8) 14_565 15_655 ? 
N1 Cd1 S1 88.62(8) . 15_655 ? 
N1 Cd1 S1 91.38(8) 13_775 15_655 ? 
N1 Cd1 S1 12.48(13) 15_655 15_655 ? 
S1 Cd1 S1 80.60(7) 2_765 15_655 ? 
S1 Cd1 S1 80.60(7) . 15_655 ? 
S1 Cd1 S1 180.0 3_675 15_655 ? 
N1 Cd1 S1 167.52(13) 2_765 14_565 ? 
N1 Cd1 S1 88.62(8) 3_675 14_565 ? 
N1 Cd1 S1 12.48(13) 14_565 14_565 ? 
N1 Cd1 S1 88.62(8) . 14_565 ? 
N1 Cd1 S1 91.38(8) 13_775 14_565 ? 
N1 Cd1 S1 91.38(8) 15_655 14_565 ? 
S1 Cd1 S1 180.0 2_765 14_565 ? 
S1 Cd1 S1 80.60(7) . 14_565 ? 
S1 Cd1 S1 80.60(7) 3_675 14_565 ? 
S1 Cd1 S1 99.40(7) 15_655 14_565 ? 
N1 Cd1 S1 88.62(8) 2_765 13_775 ? 
N1 Cd1 S1 88.62(8) 3_675 13_775 ? 
N1 Cd1 S1 91.38(8) 14_565 13_775 ? 
N1 Cd1 S1 167.52(13) . 13_775 ? 
N1 Cd1 S1 12.48(13) 13_775 13_775 ? 
N1 Cd1 S1 91.38(8) 15_655 13_775 ? 
S1 Cd1 S1 80.60(7) 2_765 13_775 ? 
S1 Cd1 S1 180.0 . 13_775 ? 
S1 Cd1 S1 80.60(7) 3_675 13_775 ? 
S1 Cd1 S1 99.40(7) 15_655 13_775 ? 
S1 Cd1 S1 99.40(7) 14_565 13_775 ? 
N1 S1 C1 66.6(4) . . ? 
N1 S1 Cd1 32.2(3) . . ? 
C1 S1 Cd1 98.8(3) . . ? 
N1 C1 N1 147.8(7) 16_556 . ? 
N1 C1 S1 35.6(2) 16_556 16_556 ? 
N1 C1 S1 176.6(7) . 16_556 ? 
N1 C1 S1 176.6(7) 16_556 . ? 
N1 C1 S1 35.6(2) . . ? 
S1 C1 S1 141.0(6) 16_556 . ? 
S1 N1 C1 77.8(5) . . ? 
S1 N1 Cd1 135.3(4) . . ? 
C1 N1 Cd1 146.9(4) . . ? 
C3A C3 N2 0.028(9) 16_556 . ? 
C3A C3 C2E 142.4(3) 16_556 17_656 ? 
N2 C3 C2E 142.4(3) . 17_656 ? 
C3A C3 C2E 142.4(3) 16_556 16_556 ? 
N2 C3 C2E 142.4(3) . 16_556 ? 
C2E C3 C2E 63.8(5) 17_656 16_556 ? 
C3A C3 C2E 142.4(3) 16_556 18_666 ? 
N2 C3 C2E 142.4(3) . 18_666 ? 
C2E C3 C2E 63.8(5) 17_656 18_666 ? 
C2E C3 C2E 63.8(5) 16_556 18_666 ? 
C3A C3 C2D 142.4(3) 16_556 18_666 ? 
N2 C3 C2D 142.4(3) . 18_666 ? 
C2E C3 C2D 0.0(5) 17_656 18_666 ? 
C2E C3 C2D 63.8(4) 16_556 18_666 ? 
C2E C3 C2D 63.8(4) 18_666 18_666 ? 
C3A C3 C2D 142.4(3) 16_556 17_656 ? 
N2 C3 C2D 142.4(3) . 17_656 ? 
C2E C3 C2D 63.8(4) 17_656 17_656 ? 
C2E C3 C2D 0.0(6) 16_556 17_656 ? 
C2E C3 C2D 63.8(4) 18_666 17_656 ? 
C2D C3 C2D 63.8(5) 18_666 17_656 ? 
C3A C3 C2D 142.4(3) 16_556 16_556 ? 
N2 C3 C2D 142.4(3) . 16_556 ? 
C2E C3 C2D 63.8(4) 17_656 16_556 ? 
C2E C3 C2D 63.8(4) 16_556 16_556 ? 
C2E C3 C2D 0.0(6) 18_666 16_556 ? 
C2D C3 C2D 63.8(5) 18_666 16_556 ? 
C2D C3 C2D 63.8(5) 17_656 16_556 ? 
C3A C3 C2C 142.4(3) 16_556 18_666 ? 
N2 C3 C2C 142.4(3) . 18_666 ? 
C2E C3 C2C 63.8(4) 17_656 18_666 ? 
C2E C3 C2C 0.0(6) 16_556 18_666 ? 
C2E C3 C2C 63.8(4) 18_666 18_666 ? 
C2D C3 C2C 63.8(4) 18_666 18_666 ? 
C2D C3 C2C 0.0(6) 17_656 18_666 ? 
C2D C3 C2C 63.8(4) 16_556 18_666 ? 
C3A C3 C2C 142.4(3) 16_556 17_656 ? 
N2 C3 C2C 142.4(3) . 17_656 ? 
C2E C3 C2C 63.8(4) 17_656 17_656 ? 
C2E C3 C2C 63.8(4) 16_556 17_656 ? 
C2E C3 C2C 0.0(3) 18_666 17_656 ? 
C2D C3 C2C 63.8(4) 18_666 17_656 ? 
C2D C3 C2C 63.8(4) 17_656 17_656 ? 
C2D C3 C2C 0.0(6) 16_556 17_656 ? 
C2C C3 C2C 63.8(5) 18_666 17_656 ? 
C3A C3 C2C 142.4(3) 16_556 16_556 ? 
N2 C3 C2C 142.4(3) . 16_556 ? 
C2E C3 C2C 0.0(3) 17_656 16_556 ? 
C2E C3 C2C 63.8(4) 16_556 16_556 ? 
C2E C3 C2C 63.8(4) 18_666 16_556 ? 
C2D C3 C2C 0.0(5) 18_666 16_556 ? 
C2D C3 C2C 63.8(4) 17_656 16_556 ? 
C2D C3 C2C 63.8(4) 16_556 16_556 ? 
C2C C3 C2C 63.8(5) 18_666 16_556 ? 
C2C C3 C2C 63.8(5) 17_656 16_556 ? 
C3A C3 C2B 144.9(3) 16_556 2_655 ? 
N2 C3 C2B 144.9(3) . 2_655 ? 
C2E C3 C2B 2.5(4) 17_656 2_655 ? 
C2E C3 C2B 61.8(4) 16_556 2_655 ? 
C2E C3 C2B 61.8(4) 18_666 2_655 ? 
C2D C3 C2B 2.5(4) 18_666 2_655 ? 
C2D C3 C2B 61.8(4) 17_656 2_655 ? 
C2D C3 C2B 61.8(4) 16_556 2_655 ? 
C2C C3 C2B 61.8(4) 18_666 2_655 ? 
C2C C3 C2B 61.8(4) 17_656 2_655 ? 
C2C C3 C2B 2.5(4) 16_556 2_655 ? 
C2A C2 C2B 60(10) 3_665 2_655 ? 
C2C C2 C2D 0(6) 16_556 18_666 ? 
C2C C2 C2E 0.0(6) 16_556 17_656 ? 
C2D C2 C2E 0(6) 18_666 17_656 ? 
C2C C2 Br1 153(5) 16_556 16_556 ? 
C2D C2 Br1 153(5) 18_666 16_556 ? 
C2E C2 Br1 153(5) 17_656 16_556 ? 
C2C C2 Br1A 156(5) 16_556 . ? 
C2D C2 Br1A 156(5) 18_666 . ? 
C2E C2 Br1A 156(5) 17_656 . ? 
Br1 C2 Br1A 2.95(18) 16_556 . ? 
C2C C2 C3 40(5) 16_556 . ? 
C2D C2 C3 40(5) 18_666 . ? 
C2E C2 C3 40(5) 17_656 . ? 
Br1 C2 C3 113.3(4) 16_556 . ? 
Br1A C2 C3 116.3(4) . . ?  
C2C C2 C3A 39(5) 16_556 16_556 ? 
C2D C2 C3A 39(5) 18_666 16_556 ? 
C2E C2 C3A 39(5) 17_656 16_556 ? 
Br1 C2 C3A 114.6(4) 16_556 16_556 ? 
Br1A C2 C3A 117.5(4) . 16_556 ? 
C3 C2 C3A 1.27(14) . 16_556 ? 
C2C C2 C2B 94(4) 16_556 . ? 
C2D C2 C2B 94(4) 18_666 . ? 
C2E C2 C2B 94(4) 17_656 . ? 
Br1 C2 C2B 63.0(4) 16_556 . ? 
Br1A C2 C2B 65.5(4) . . ? 
C3 C2 C2B 60.1(4) . . ? 
C3A C2 C2B 61.2(4) 16_556 . ?   
C2C C2 C2A 94(4) 16_556 2_655 ? 
C2D C2 C2A 94(4) 18_666 2_655 ? 
C2E C2 C2A 94(4) 17_656 2_655 ? 
Br1 C2 C2A 63.0(4) 16_556 2_655 ? 
Br1A C2 C2A 65.5(4) . 2_655 ? 
C3 C2 C2A 60.1(4) . 2_655 ? 
C3A C2 C2A 61.2(4) 16_556 2_655 ? 
C2B C2 C2A 0.0(5) . 2_655 ?   
C2C C2 C2D 91(4) 16_556 17_656 ? 
C2D C2 C2D 91(4) 18_666 17_656 ? 
C2E C2 C2D 91(4) 17_656 17_656 ? 
Br1 C2 C2D 66.6(4) 16_556 17_656 ? 
Br1A C2 C2D 69.1(4) . 17_656 ? 
C3 C2 C2D 56.7(4) . 17_656 ? 
C3A C2 C2D 57.8(4) 16_556 17_656 ? 
C2B C2 C2D 3.7(5) . 17_656 ? 
C2A C2 C2D 3.7(5) 2_655 17_656 ? 
C3A N2 C3A 179.999(1) 16_556 . ? 
C3 N2 C3 179.999(1) . 16_556 ? 
C3A N2 C6 89.999(2) . 2_655 ? 
C6 N2 C6 120.000(1) . 2_655 ? 
C6 N2 C6 120.0 . 3_665 ? 
C6 N2 C6 119.999(1) 2_655 3_665 ? 
C6 N2 C5 120.0 . 3_665 ? 
C6 N2 C5 0.0 2_655 3_665 ? 
C6 N2 C5 119.999(1) 3_665 3_665 ? 
C6 N2 C5 120.0 . . ? 
C6 N2 C5 120.000(1) 2_655 . ? 
C6 N2 C5 0.0 3_665 . ? 
C5 N2 C5 120.000(1) 3_665 . ? 
C6 N2 C5 0.002(1) . 2_655 ? 
C6 N2 C5 120.0 2_655 2_655 ? 
C6 N2 C5 120.002(1) 3_665 2_655 ? 
C5 N2 C5 120.0 3_665 2_655 ? 
C5 N2 C5 120.001(1) . 2_655 ? 
C6 N2 C4 120.0 . . ? 
C6 N2 C4 0.001(2) 2_655 . ? 
C6 N2 C4 120.000(1) 3_665 . ? 
C5 N2 C4 0.001(2) 3_665 . ? 
C5 N2 C4 120.000(1) . . ? 
C5 N2 C4 120.0 2_655 . ? 
C6 N2 C4 0.001(2) . 3_665 ? 
C6 N2 C4 120.000(1) 2_655 3_665 ? 
C6 N2 C4 120.001(1) 3_665 3_665 ? 
C5 N2 C4 120.0 3_665 3_665 ? 
C5 N2 C4 120.000(1) . 3_665 ? 
C5 N2 C4 0.0 2_655 3_665 ? 
C4 N2 C4 120.0 . 3_665 ?      
C2D C2A C2C 0(9) 16_556 17_656 ?  
C2D C2A C2E 0(9) 16_556 18_666 ? 
C2C C2A C2E 0(3) 17_656 18_666 ? 
C2D C2A Br1 153(5) 16_556 16_556 ? 
C2C C2A Br1 153(5) 17_656 16_556 ? 
C2E C2A Br1 154(5) 18_666 16_556 ? 
C2D C2A Br1A 156(5) 16_556 . ? 
C2C C2A Br1A 156(5) 17_656 . ? 
C2E C2A Br1A 156(5) 18_666 . ? 
Br1 C2A Br1A 2.95(18) 16_556 . ? 
C2D C2A C3 40(5) 16_556 . ? 
C2C C2A C3 40(5) 17_656 . ? 
C2E C2A C3 40(5) 18_666 . ? 
Br1 C2A C3 113.3(4) 16_556 . ? 
Br1A C2A C3 116.3(4) . . ? 
C2D C2A C3A 39(5) 16_556 16_556 ? 
C2C C2A C3A 39(5) 17_656 16_556 ? 
C2E C2A C3A 39(5) 18_666 16_556 ? 
Br1 C2A C3A 114.6(4) 16_556 16_556 ? 
Br1A C2A C3A 117.6(4) . 16_556 ? 
C3 C2A C3A 1.27(14) . 16_556 ? 
C2D C2A C2A 94(4) 16_556 3_665 ? 
C2C C2A C2A 94(4) 17_656 3_665 ? 
C2E C2A C2A 94(4) 18_666 3_665 ? 
Br1 C2A C2A 63.0(2) 16_556 3_665 ? 
Br1A C2A C2A 65.5(2) . 3_665 ? 
C3 C2A C2A 60.2(2) . 3_665 ? 
C3A C2A C2A 61.2(2) 16_556 3_665 ? 
C2D C2A C2B 94(4) 16_556 2_655 ? 
C2C C2A C2B 94(4) 17_656 2_655 ? 
C2E C2A C2B 94(4) 18_666 2_655 ? 
Br1 C2A C2B 63.0(4) 16_556 2_655 ? 
Br1A C2A C2B 65.5(4) . 2_655 ? 
C3 C2A C2B 60.1(4) . 2_655 ? 
C3A C2A C2B 61.2(4) 16_556 2_655 ? 
C2A C2A C2B 0.0(5) 3_665 2_655 ? 
C2B C2A C2D 119(10) 3_665 18_666 ?  
C2D C2A C2D 91(4) 16_556 18_666 ? 
C2C C2A C2D 91(4) 17_656 18_666 ? 
C2E C2A C2D 91(4) 18_666 18_666 ? 
Br1 C2A C2D 66.6(4) 16_556 18_666 ? 
Br1A C2A C2D 69.1(4) . 18_666 ? 
C3 C2A C2D 56.7(4) . 18_666 ? 
C3A C2A C2D 57.8(4) 16_556 18_666 ? 
C2A C2A C2D 3.7(5) 3_665 18_666 ? 
C2B C2A C2D 3.7(5) 2_655 18_666 ?     
C2D C2B C2E 0(9) 17_656 16_556 ? 
C2D C2B C2C 0(9) 17_656 18_666 ? 
C2E C2B C2C 0(9) 16_556 18_666 ?  
C2D C2B Br1 153(5) 17_656 16_556 ? 
C2E C2B Br1 153(5) 16_556 16_556 ? 
C2C C2B Br1 153(5) 18_666 16_556 ? 
C2D C2B Br1A 156(5) 17_656 . ? 
C2E C2B Br1A 156(5) 16_556 . ? 
C2C C2B Br1A 156(5) 18_666 . ? 
Br1 C2B Br1A 2.95(18) 16_556 . ?   
C2D C2B C3 40(5) 17_656 . ? 
C2E C2B C3 40(5) 16_556 . ? 
C2C C2B C3 40(5) 18_666 . ? 
Br1 C2B C3 113.3(4) 16_556 . ? 
Br1A C2B C3 116.3(4) . . ?  
C2D C2B C3A 39(5) 17_656 16_556 ? 
C2E C2B C3A 39(5) 16_556 16_556 ? 
C2C C2B C3A 39(5) 18_666 16_556 ? 
Br1 C2B C3A 114.6(4) 16_556 16_556 ? 
Br1A C2B C3A 117.5(4) . 16_556 ? 
C3 C2B C3A 1.27(14) . 16_556 ? 
C2D C2B C2B 94(4) 17_656 2_655 ? 
C2E C2B C2B 94(4) 16_556 2_655 ? 
C2C C2B C2B 94(4) 18_666 2_655 ? 
Br1 C2B C2B 63.0(2) 16_556 2_655 ? 
Br1A C2B C2B 65.5(2) . 2_655 ? 
C3 C2B C2B 60.1(2) . 2_655 ? 
C3A C2B C2B 61.2(2) 16_556 2_655 ? 
C2D C2B C2A 94(4) 17_656 3_665 ? 
C2E C2B C2A 94(4) 16_556 3_665 ? 
C2C C2B C2A 94(4) 18_666 3_665 ? 
Br1 C2B C2A 63.0(4) 16_556 3_665 ? 
Br1A C2B C2A 65.5(4) . 3_665 ? 
C3 C2B C2A 60.2(4) . 3_665 ? 
C3A C2B C2A 61.2(4) 16_556 3_665 ? 
C2B C2B C2A 0.0(5) 2_655 3_665 ? 
C2D C2B C2D 91(4) 17_656 18_666 ? 
C2E C2B C2D 91(4) 16_556 18_666 ? 
C2C C2B C2D 91(4) 18_666 18_666 ? 
Br1 C2B C2D 66.6(4) 16_556 18_666 ? 
Br1A C2B C2D 69.1(4) . 18_666 ? 
C3 C2B C2D 56.7(4) . 18_666 ? 
C3A C2B C2D 57.8(4) 16_556 18_666 ? 
C2B C2B C2D 3.7(5) 2_655 18_666 ? 
C2A C2B C2D 3.7(5) 3_665 18_666 ? 
C3 C3A N2 179.972(16) 16_556 . ? 
C3 C3A C2E 36.2(3) 16_556 2_655 ? 
N2 C3A C2E 143.8(3) . 2_655 ? 
C3 C3A C2E 36.2(3) 16_556 3_665 ? 
N2 C3A C2E 143.8(3) . 3_665 ? 
C2E C3A C2E 61.5(5) 2_655 3_665 ? 
C3 C3A C2D 36.2(3) 16_556 3_665 ? 
N2 C3A C2D 143.8(3) . 3_665 ? 
C2E C3A C2D 0.0(4) 2_655 3_665 ? 
C2E C3A C2D 61.5(4) 3_665 3_665 ? 
C3 C3A C2E 36.2(3) 16_556 . ? 
N2 C3A C2E 143.8(3) . . ? 
C2E C3A C2E 61.5(5) 2_655 . ? 
C2E C3A C2E 61.5(5) 3_665 . ? 
C2D C3A C2E 61.5(4) 3_665 . ? 
C3 C3A C2D 36.2(3) 16_556 2_655 ? 
N2 C3A C2D 143.8(3) . 2_655 ? 
C2E C3A C2D 61.5(4) 2_655 2_655 ? 
C2E C3A C2D 61.5(4) 3_665 2_655 ? 
C2D C3A C2D 61.5(5) 3_665 2_655 ? 
C2E C3A C2D 0.0(6) . 2_655 ? 
C3 C3A C2D 36.2(3) 16_556 . ? 
N2 C3A C2D 143.8(3) . . ? 
C2E C3A C2D 61.5(4) 2_655 . ? 
C2E C3A C2D 0.0(6) 3_665 . ? 
C2D C3A C2D 61.5(5) 3_665 . ? 
C2E C3A C2D 61.5(4) . . ? 
C2D C3A C2D 61.5(5) 2_655 . ? 
C3 C3A C2C 36.2(3) 16_556 . ? 
N2 C3A C2C 143.8(3) . . ? 
C2E C3A C2C 0.0(4) 2_655 . ? 
C2E C3A C2C 61.5(4) 3_665 . ? 
C2D C3A C2C 0.0(4) 3_665 . ? 
C2E C3A C2C 61.5(4) . . ? 
C2D C3A C2C 61.5(4) 2_655 . ? 
C2D C3A C2C 61.5(4) . . ? 
C3 C3A C2C 36.2(3) 16_556 3_665 ? 
N2 C3A C2C 143.8(3) . 3_665 ? 
C2E C3A C2C 61.5(4) 2_655 3_665 ? 
C2E C3A C2C 61.5(4) 3_665 3_665 ? 
C2D C3A C2C 61.5(4) 3_665 3_665 ? 
C2E C3A C2C 0.0(3) . 3_665 ? 
C2D C3A C2C 0.0(6) 2_655 3_665 ? 
C2D C3A C2C 61.5(4) . 3_665 ? 
C2C C3A C2C 61.5(5) . 3_665 ? 
C3 C3A C2C 36.2(3) 16_556 2_655 ? 
N2 C3A C2C 143.8(3) . 2_655 ? 
C2E C3A C2C 61.5(4) 2_655 2_655 ? 
C2E C3A C2C 0.0(5) 3_665 2_655 ? 
C2D C3A C2C 61.5(4) 3_665 2_655 ? 
C2E C3A C2C 61.5(4) . 2_655 ? 
C2D C3A C2C 61.5(4) 2_655 2_655 ? 
C2D C3A C2C 0.0(6) . 2_655 ? 
C2C C3A C2C 61.5(5) . 2_655 ? 
C2C C3A C2C 61.5(5) 3_665 2_655 ? 
C3 C3A C2B 33.8(3) 16_556 17_656 ? 
N2 C3A C2B 146.2(3) . 17_656 ? 
C2E C3A C2B 2.4(4) 2_655 17_656 ? 
C2E C3A C2B 59.6(4) 3_665 17_656 ? 
C2D C3A C2B 2.4(4) 3_665 17_656 ? 
C2E C3A C2B 59.6(4) . 17_656 ? 
C2D C3A C2B 59.6(4) 2_655 17_656 ? 
C2D C3A C2B 59.6(4) . 17_656 ? 
C2C C3A C2B 2.4(4) . 17_656 ? 
C2C C3A C2B 59.6(4) 3_665 17_656 ? 
C2C C3A C2B 59.6(4) 2_655 17_656 ? 
C2E C2C C2D 158(10) 2_655 3_665 ? 
C2B C2C C2A 0(6) 17_656 18_666 ? 
C2B C2C C2 0(4) 17_656 16_556 ? 
C2A C2C C2 0(6) 18_666 16_556 ? 
C2B C2C Br1 25(5) 17_656 . ? 
C2A C2C Br1 25(5) 18_666 . ? 
C2 C2C Br1 25(5) 16_556 . ? 
C2B C2C Br1A 22(5) 17_656 16_556 ? 
C2A C2C Br1A 22(5) 18_666 16_556 ? 
C2 C2C Br1A 22(5) 16_556 16_556 ? 
Br1 C2C Br1A 2.69(17) . 16_556 ? 
C2B C2C C3 137(5) 17_656 16_556 ? 
C2A C2C C3 137(5) 18_666 16_556 ? 
C2 C2C C3 137(5) 16_556 16_556 ? 
Br1 C2C C3 112.3(4) . 16_556 ? 
Br1A C2C C3 115.0(4) 16_556 16_556 ? 
C2B C2C C3A 139(5) 17_656 . ? 
C2A C2C C3A 139(5) 18_666 . ? 
C2 C2C C3A 139(5) 16_556 . ? 
Br1 C2C C3A 113.7(4) . . ? 
Br1A C2C C3A 116.4(4) 16_556 . ? 
C3 C2C C3A 1.41(16) 16_556 . ? 
C2B C2C C2D 86(4) 17_656 2_655 ? 
C2A C2C C2D 86(4) 18_666 2_655 ? 
C2 C2C C2D 86(4) 16_556 2_655 ? 
Br1 C2C C2D 64.2(4) . 2_655 ? 
Br1A C2C C2D 66.5(4) 16_556 2_655 ? 
C3 C2C C2D 58.1(4) 16_556 2_655 ? 
C3A C2C C2D 59.3(4) . 2_655 ? 
C2B C2C C2B 82(4) 17_656 16_556 ? 
C2A C2C C2B 82(4) 18_666 16_556 ? 
C2 C2C C2B 82(4) 16_556 16_556 ? 
Br1 C2C C2B 60.6(4) . 16_556 ? 
Br1A C2C C2B 62.9(4) 16_556 16_556 ? 
C3 C2C C2B 61.5(4) 16_556 16_556 ? 
C3A C2C C2B 62.7(4) . 16_556 ? 
C2D C2C C2B 3.7(5) 2_655 16_556 ? 
C2B C2C C2A 82(4) 17_656 17_656 ? 
C2A C2C C2A 82(4) 18_666 17_656 ? 
C2 C2C C2A 82(4) 16_556 17_656 ? 
Br1 C2C C2A 60.6(4) . 17_656 ? 
Br1A C2C C2A 62.9(4) 16_556 17_656 ? 
C3 C2C C2A 61.5(4) 16_556 17_656 ? 
C3A C2C C2A 62.7(4) . 17_656 ? 
C2D C2C C2A 3.7(5) 2_655 17_656 ? 
C2B C2C C2A 0.0(5) 16_556 17_656 ? 
C2B C2D C2A 0(9) 18_666 16_556 ? 
C2B C2D C2 0(6) 18_666 17_656 ? 
C2A C2D C2 0(6) 16_556 17_656 ? 
C2B C2D Br1 25(5) 18_666 . ? 
C2A C2D Br1 25(5) 16_556 . ? 
C2 C2D Br1 25(5) 17_656 . ? 
C2B C2D Br1A 22(5) 18_666 16_556 ? 
C2A C2D Br1A 22(5) 16_556 16_556 ? 
C2 C2D Br1A 22(5) 17_656 16_556 ? 
Br1 C2D Br1A 2.69(17) . 16_556 ? 
C2B C2D C3 137(5) 18_666 16_556 ? 
C2A C2D C3 137(5) 16_556 16_556 ? 
C2 C2D C3 137(5) 17_656 16_556 ? 
Br1 C2D C3 112.3(4) . 16_556 ? 
Br1A C2D C3 115.0(4) 16_556 16_556 ? 
C2B C2D C3A 139(5) 18_666 . ? 
C2A C2D C3A 139(5) 16_556 . ? 
C2 C2D C3A 139(5) 17_656 . ? 
Br1 C2D C3A 113.7(4) . . ? 
Br1A C2D C3A 116.4(4) 16_556 . ? 
C3 C2D C3A 1.42(16) 16_556 . ?  
C2C C2D C2D 104(10) 2_655 3_665 ? 
C2B C2D C2D 86(4) 18_666 3_665 ? 
C2A C2D C2D 86(4) 16_556 3_665 ? 
C2 C2D C2D 86(4) 17_656 3_665 ? 
Br1 C2D C2D 64.2(2) . 3_665 ? 
Br1A C2D C2D 66.46(19) 16_556 3_665 ? 
C3 C2D C2D 58.1(3) 16_556 3_665 ? 
C3A C2D C2D 59.3(2) . 3_665 ? 
C2B C2D C2B 82(4) 18_666 17_656 ? 
C2A C2D C2B 82(4) 16_556 17_656 ? 
C2 C2D C2B 82(4) 17_656 17_656 ? 
Br1 C2D C2B 60.6(4) . 17_656 ? 
Br1A C2D C2B 62.9(4) 16_556 17_656 ? 
C3 C2D C2B 61.5(4) 16_556 17_656 ? 
C3A C2D C2B 62.7(4) . 17_656 ? 
C2D C2D C2B 3.7(5) 3_665 17_656 ? 
C2B C2D C2A 82(4) 18_666 18_666 ? 
C2A C2D C2A 82(4) 16_556 18_666 ? 
C2 C2D C2A 82(4) 17_656 18_666 ? 
Br1 C2D C2A 60.6(4) . 18_666 ? 
Br1A C2D C2A 62.9(4) 16_556 18_666 ? 
C3 C2D C2A 61.5(4) 16_556 18_666 ? 
C3A C2D C2A 62.7(4) . 18_666 ? 
C2D C2D C2A 3.7(5) 3_665 18_666 ? 
C2B C2D C2A 0.0(5) 17_656 18_666 ? 
C2B C2E C2A 0(3) 16_556 17_656 ? 
C2B C2E C2 0(3) 16_556 18_666 ? 
C2A C2E C2 0(6) 17_656 18_666 ? 
C2B C2E Br1 25(5) 16_556 . ? 
C2A C2E Br1 25(5) 17_656 . ? 
C2 C2E Br1 25(5) 18_666 . ? 
C2B C2E Br1A 22(5) 16_556 16_556 ? 
C2A C2E Br1A 22(5) 17_656 16_556 ? 
C2 C2E Br1A 22(5) 18_666 16_556 ? 
Br1 C2E Br1A 2.69(17) . 16_556 ? 
C2B C2E C3 137(5) 16_556 16_556 ? 
C2A C2E C3 137(5) 17_656 16_556 ? 
C2 C2E C3 137(5) 18_666 16_556 ? 
Br1 C2E C3 112.3(4) . 16_556 ? 
Br1A C2E C3 114.9(4) 16_556 16_556 ? 
C2B C2E C3A 139(5) 16_556 . ? 
C2A C2E C3A 139(5) 17_656 . ? 
C2 C2E C3A 139(5) 18_666 . ? 
Br1 C2E C3A 113.7(4) . . ? 
Br1A C2E C3A 116.4(4) 16_556 . ? 
C3 C2E C3A 1.41(16) 16_556 . ? 
C2B C2E C2D 86(4) 16_556 3_665 ? 
C2A C2E C2D 86(4) 17_656 3_665 ? 
C2 C2E C2D 86(4) 18_666 3_665 ? 
Br1 C2E C2D 64.2(4) . 3_665 ? 
Br1A C2E C2D 66.5(4) 16_556 3_665 ? 
C3 C2E C2D 58.1(4) 16_556 3_665 ? 
C3A C2E C2D 59.3(4) . 3_665 ? 
C2B C2E C2B 82(4) 16_556 17_656 ? 
C2A C2E C2B 82(4) 17_656 17_656 ? 
C2 C2E C2B 82(4) 18_666 17_656 ? 
Br1 C2E C2B 60.6(4) . 17_656 ? 
Br1A C2E C2B 62.9(4) 16_556 17_656 ? 
C3 C2E C2B 61.5(4) 16_556 17_656 ? 
C3A C2E C2B 62.7(4) . 17_656 ? 
C2B C2E C2A 82(4) 16_556 18_666 ? 
C2A C2E C2A 82(4) 17_656 18_666 ? 
C2 C2E C2A 82(4) 18_666 18_666 ? 
Br1 C2E C2A 60.6(4) . 18_666 ? 
Br1A C2E C2A 62.9(4) 16_556 18_666 ? 
C3 C2E C2A 61.5(4) 16_556 18_666 ? 
C3A C2E C2A 62.7(4) . 18_666 ? 
C2D C2E C2A 3.7(5) 3_665 18_666 ? 
C2B C2E C2A 0.0(5) 17_656 18_666 ? 
C4 C5 C6 149(10) 2_655 3_665 ? 
C4 C5 N2 150(10) 2_655 . ? 
C5 C6 C4 1(10) 2_655 3_665 ? 
Br1A Br1 C2A 148.4(3) 16_556 18_666 ? 
Br1A Br1 C2 148.4(3) 16_556 16_556 ? 
C2A Br1 C2 0.0(4) 18_666 16_556 ? 
Br1A Br1 C2A 148.4(3) 16_556 17_656 ? 
C2A Br1 C2A 53.9(5) 18_666 17_656 ? 
C2 Br1 C2A 54.0(4) 16_556 17_656 ? 
Br1A Br1 C2 148.4(3) 16_556 18_666 ? 
C2A Br1 C2 54.0(4) 18_666 18_666 ? 
C2 Br1 C2 54.0(4) 16_556 18_666 ? 
C2A Br1 C2 0.0(4) 17_656 18_666 ? 
Br1A Br1 C2A 148.4(3) 16_556 16_556 ? 
C2A Br1 C2A 53.9(4) 18_666 16_556 ? 
C2 Br1 C2A 54.0(4) 16_556 16_556 ? 
C2A Br1 C2A 53.9(5) 17_656 16_556 ? 
C2 Br1 C2A 54.0(4) 18_666 16_556 ? 
Br1A Br1 C2 148.4(3) 16_556 17_656 ? 
C2A Br1 C2 54.0(4) 18_666 17_656 ? 
C2 Br1 C2 54.0(4) 16_556 17_656 ? 
C2A Br1 C2 54.0(4) 17_656 17_656 ? 
C2 Br1 C2 54.0(4) 18_666 17_656 ? 
C2A Br1 C2 0.0(4) 16_556 17_656 ? 
Br1A Br1 C2B 148.4(3) 16_556 17_656 ? 
C2A Br1 C2B 0.0(4) 18_666 17_656 ? 
C2 Br1 C2B 0.0(4) 16_556 17_656 ? 
C2A Br1 C2B 53.9(4) 17_656 17_656 ? 
C2 Br1 C2B 54.0(4) 18_666 17_656 ? 
C2A Br1 C2B 53.9(4) 16_556 17_656 ? 
C2 Br1 C2B 54.0(4) 17_656 17_656 ? 
Br1A Br1 C2B 148.4(3) 16_556 16_556 ? 
C2A Br1 C2B 53.9(4) 18_666 16_556 ? 
C2 Br1 C2B 54.0(4) 16_556 16_556 ? 
C2A Br1 C2B 0.0(3) 17_656 16_556 ? 
C2 Br1 C2B 0.0(5) 18_666 16_556 ? 
C2A Br1 C2B 53.9(4) 16_556 16_556 ? 
C2 Br1 C2B 54.0(4) 17_656 16_556 ? 
C2B Br1 C2B 54.0(5) 17_656 16_556 ? 
Br1A Br1 C2B 148.4(3) 16_556 18_666 ? 
C2A Br1 C2B 53.9(4) 18_666 18_666 ? 
C2 Br1 C2B 54.0(4) 16_556 18_666 ? 
C2A Br1 C2B 53.9(4) 17_656 18_666 ? 
C2 Br1 C2B 54.0(4) 18_666 18_666 ? 
C2A Br1 C2B 0.0(4) 16_556 18_666 ? 
C2 Br1 C2B 0.0(4) 17_656 18_666 ? 
C2B Br1 C2B 54.0(5) 17_656 18_666 ? 
C2B Br1 C2B 54.0(5) 16_556 18_666 ? 
Br1A Br1 C2D 149.8(3) 16_556 3_665 ? 
C2A Br1 C2D 1.4(3) 18_666 3_665 ? 
C2 Br1 C2D 1.4(3) 16_556 3_665 ? 
C2A Br1 C2D 52.8(3) 17_656 3_665 ? 
C2 Br1 C2D 52.8(3) 18_666 3_665 ? 
C2A Br1 C2D 52.8(3) 16_556 3_665 ? 
C2 Br1 C2D 52.8(3) 17_656 3_665 ? 
C2B Br1 C2D 1.4(3) 17_656 3_665 ? 
C2B Br1 C2D 52.8(3) 16_556 3_665 ? 
C2B Br1 C2D 52.8(3) 18_666 3_665 ? 
Br1A Br1 C2D 149.8(3) 16_556 2_655 ? 
C2A Br1 C2D 52.8(3) 18_666 2_655 ? 
C2 Br1 C2D 52.8(3) 16_556 2_655 ? 
C2A Br1 C2D 1.4(3) 17_656 2_655 ? 
C2 Br1 C2D 1.4(3) 18_666 2_655 ? 
C2A Br1 C2D 52.8(3) 16_556 2_655 ? 
C2 Br1 C2D 52.8(3) 17_656 2_655 ? 
C2B Br1 C2D 52.8(3) 17_656 2_655 ? 
C2B Br1 C2D 1.4(3) 16_556 2_655 ? 
C2B Br1 C2D 52.8(3) 18_666 2_655 ? 
C2D Br1 C2D 51.6(4) 3_665 2_655 ? 
Br1 Br1A C2 28.6(2) 16_556 . ? 
Br1 Br1A C2A 28.6(2) 16_556 3_665 ? 
C2 Br1A C2A 0.0(3) . 3_665 ? 
Br1 Br1A C2A 28.6(2) 16_556 2_655 ? 
C2 Br1A C2A 49.0(3) . 2_655 ? 
C2A Br1A C2A 49.0(4) 3_665 2_655 ? 
Br1 Br1A C2 28.6(2) 16_556 3_665 ? 
C2 Br1A C2 49.1(4) . 3_665 ? 
C2A Br1A C2 49.0(3) 3_665 3_665 ? 
C2A Br1A C2 0.0(2) 2_655 3_665 ? 
Br1 Br1A C2 28.7(2) 16_556 2_655 ? 
C2 Br1A C2 49.1(4) . 2_655 ? 
C2A Br1A C2 49.0(3) 3_665 2_655 ? 
C2A Br1A C2 49.0(3) 2_655 2_655 ? 
C2 Br1A C2 49.1(4) 3_665 2_655 ? 
Br1 Br1A C2A 28.6(2) 16_556 . ? 
C2 Br1A C2A 49.0(3) . . ? 
C2A Br1A C2A 49.0(4) 3_665 . ? 
C2A Br1A C2A 49.0(4) 2_655 . ? 
C2 Br1A C2A 49.0(3) 3_665 . ? 
C2 Br1A C2A 0.0(4) 2_655 . ? 
Br1 Br1A C2B 28.6(2) 16_556 . ? 
C2 Br1A C2B 49.0(3) . . ? 
C2A Br1A C2B 49.0(3) 3_665 . ? 
C2A Br1A C2B 0.0(5) 2_655 . ? 
C2 Br1A C2B 0.0(2) 3_665 . ? 
C2 Br1A C2B 49.0(3) 2_655 . ? 
C2A Br1A C2B 49.0(3) . . ? 
Br1 Br1A C2B 28.6(2) 16_556 2_655 ? 
C2 Br1A C2B 0.0(3) . 2_655 ? 
C2A Br1A C2B 0.0(3) 3_665 2_655 ? 
C2A Br1A C2B 49.0(3) 2_655 2_655 ? 
C2 Br1A C2B 49.0(3) 3_665 2_655 ? 
C2 Br1A C2B 49.0(3) 2_655 2_655 ? 
C2A Br1A C2B 49.0(3) . 2_655 ? 
C2B Br1A C2B 49.0(4) . 2_655 ? 
Br1 Br1A C2B 28.6(2) 16_556 3_665 ? 
C2 Br1A C2B 49.0(3) . 3_665 ? 
C2A Br1A C2B 49.0(3) 3_665 3_665 ? 
C2A Br1A C2B 49.0(3) 2_655 3_665 ? 
C2 Br1A C2B 49.0(3) 3_665 3_665 ? 
C2 Br1A C2B 0.0(2) 2_655 3_665 ? 
C2A Br1A C2B 0.0(4) . 3_665 ? 
C2B Br1A C2B 49.0(4) . 3_665 ? 
C2B Br1A C2B 49.0(4) 2_655 3_665 ? 
Br1 Br1A C2D 27.5(2) 16_556 18_666 ? 
C2 Br1A C2D 1.2(3) . 18_666 ? 
C2A Br1A C2D 1.2(3) 3_665 18_666 ? 
C2A Br1A C2D 48.1(3) 2_655 18_666 ? 
C2 Br1A C2D 48.1(3) 3_665 18_666 ? 
C2 Br1A C2D 48.1(3) 2_655 18_666 ? 
C2A Br1A C2D 48.1(3) . 18_666 ? 
C2B Br1A C2D 48.1(3) . 18_666 ? 
C2B Br1A C2D 1.2(3) 2_655 18_666 ? 
C2B Br1A C2D 48.1(3) 3_665 18_666 ? 
Br1 Br1A C2D 27.5(2) 16_556 17_656 ? 
C2 Br1A C2D 48.1(3) . 17_656 ? 
C2A Br1A C2D 48.1(3) 3_665 17_656 ? 
C2A Br1A C2D 1.2(3) 2_655 17_656 ? 
C2 Br1A C2D 1.2(3) 3_665 17_656 ? 
C2 Br1A C2D 48.1(3) 2_655 17_656 ? 
C2A Br1A C2D 48.1(3) . 17_656 ? 
C2B Br1A C2D 1.2(3) . 17_656 ? 
C2B Br1A C2D 48.1(3) 2_655 17_656 ? 
C2B Br1A C2D 48.1(3) 3_665 17_656 ? 
C2D Br1A C2D 47.1(4) 18_666 17_656 ? 
 
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 
N1 Cd1 S1 N1 41.01(9) 2_765 . . . ? 
N1 Cd1 S1 N1 -41.00(9) 3_675 . . . ? 
N1 Cd1 S1 N1 -138.99(9) 14_565 . . . ? 
N1 Cd1 S1 N1 179.996(3) 13_775 . . . ? 
N1 Cd1 S1 N1 139.00(9) 15_655 . . . ? 
S1 Cd1 S1 N1 50.63(5) 2_765 . . . ? 
S1 Cd1 S1 N1 -50.62(5) 3_675 . . . ? 
S1 Cd1 S1 N1 129.38(5) 15_655 . . . ? 
S1 Cd1 S1 N1 -129.37(5) 14_565 . . . ? 
S1 Cd1 S1 N1 -166(100) 13_775 . . . ? 
N1 Cd1 S1 C1 41.00(9) 2_765 . . . ? 
N1 Cd1 S1 C1 -41.00(9) 3_675 . . . ? 
N1 Cd1 S1 C1 -139.00(9) 14_565 . . . ? 
N1 Cd1 S1 C1 -0.003(1) . . . . ? 
N1 Cd1 S1 C1 179.992(1) 13_775 . . . ? 
N1 Cd1 S1 C1 139.00(9) 15_655 . . . ? 
S1 Cd1 S1 C1 50.63(5) 2_765 . . . ? 
S1 Cd1 S1 C1 -50.63(5) 3_675 . . . ? 
S1 Cd1 S1 C1 129.37(5) 15_655 . . . ? 
S1 Cd1 S1 C1 -129.37(5) 14_565 . . . ? 
S1 Cd1 S1 C1 -166(100) 13_775 . . . ? 
N1 S1 C1 N1 180(100) . . . 16_556 ? 
Cd1 S1 C1 N1 180(100) . . . 16_556 ? 
Cd1 S1 C1 N1 0.002(2) . . . . ? 
N1 S1 C1 S1 179.996(4) . . . 16_556 ? 
Cd1 S1 C1 S1 179.998(3) . . . 16_556 ? 
Cd1 S1 N1 C1 180.004(2) . . . . ? 
C1 S1 N1 Cd1 179.996(2) . . . . ? 
N1 C1 N1 S1 -179.992(2) 16_556 . . . ? 
S1 C1 N1 S1 0.0(4) 16_556 . . . ? 
N1 C1 N1 Cd1 0.013(3) 16_556 . . . ? 
S1 C1 N1 Cd1 180(100) 16_556 . . . ? 
S1 C1 N1 Cd1 180.005(2) . . . . ? 
N1 Cd1 N1 S1 -138.51(6) 2_765 . . . ? 
N1 Cd1 N1 S1 138.52(7) 3_675 . . . ? 
N1 Cd1 N1 S1 41.49(6) 14_565 . . . ? 
N1 Cd1 N1 S1 -62.7(7) 13_775 . . . ? 
N1 Cd1 N1 S1 -41.48(7) 15_655 . . . ? 
S1 Cd1 N1 S1 -130.28(3) 2_765 . . . ? 
S1 Cd1 N1 S1 130.28(4) 3_675 . . . ? 
S1 Cd1 N1 S1 -49.72(4) 15_655 . . . ? 
S1 Cd1 N1 S1 49.72(3) 14_565 . . . ? 
S1 Cd1 N1 S1 180.000(1) 13_775 . . . ? 
N1 Cd1 N1 C1 41.48(7) 2_765 . . . ? 
N1 Cd1 N1 C1 -41.49(7) 3_675 . . . ? 
N1 Cd1 N1 C1 -138.52(7) 14_565 . . . ? 
N1 Cd1 N1 C1 117.3(9) 13_775 . . . ? 
N1 Cd1 N1 C1 138.51(6) 15_655 . . . ? 
S1 Cd1 N1 C1 49.71(3) 2_765 . . . ? 
S1 Cd1 N1 C1 179.994(3) . . . . ? 
S1 Cd1 N1 C1 -49.72(4) 3_675 . . . ? 
S1 Cd1 N1 C1 130.28(4) 15_655 . . . ? 
S1 Cd1 N1 C1 -130.29(3) 14_565 . . . ? 
S1 Cd1 N1 C1 -0.007(3) 13_775 . . . ? 
C3A C3 C2 C2A -162(100) 16_556 . . 3_665 ? 
N2 C3 C2 C2A -162(100) . . . 3_665 ? 
C2E C3 C2 C2A -162(100) 17_656 . . 3_665 ? 
C2E C3 C2 C2A 55(100) 16_556 . . 3_665 ? 
C2E C3 C2 C2A -19(100) 18_666 . . 3_665 ? 
C2D C3 C2 C2A -162(100) 18_666 . . 3_665 ? 
C2D C3 C2 C2A 55(100) 17_656 . . 3_665 ? 
C2D C3 C2 C2A -19(100) 16_556 . . 3_665 ? 
C2C C3 C2 C2A 55(100) 18_666 . . 3_665 ? 
C2C C3 C2 C2A -19(100) 17_656 . . 3_665 ? 
C2C C3 C2 C2A -162(100) 16_556 . . 3_665 ? 
C2B C3 C2 C2A -160(100) 2_655 . . 3_665 ? 
C3A C3 C2 C2B -2(100) 16_556 . . 2_655 ? 
N2 C3 C2 C2B -2(100) . . . 2_655 ? 
C2E C3 C2 C2B -2(100) 17_656 . . 2_655 ? 
C2E C3 C2 C2B -145(100) 16_556 . . 2_655 ? 
C2E C3 C2 C2B 141(100) 18_666 . . 2_655 ? 
C2D C3 C2 C2B -2(100) 18_666 . . 2_655 ? 
C2D C3 C2 C2B -145(100) 17_656 . . 2_655 ? 
C2D C3 C2 C2B 141(100) 16_556 . . 2_655 ? 
C2C C3 C2 C2B -145(100) 18_666 . . 2_655 ? 
C2C C3 C2 C2B 141(100) 17_656 . . 2_655 ? 
C2C C3 C2 C2B -2(100) 16_556 . . 2_655 ? 
C3A C3 C2 C2C -0.06(2) 16_556 . . 16_556 ? 
N2 C3 C2 C2C -0.010(12) . . . 16_556 ? 
C2E C3 C2 C2C -0.029(19) 17_656 . . 16_556 ? 
C2E C3 C2 C2C -143.2(2) 16_556 . . 16_556 ? 
C2E C3 C2 C2C 143.1(2) 18_666 . . 16_556 ? 
C2D C3 C2 C2C 0.003(15) 18_666 . . 16_556 ? 
C2D C3 C2 C2C -143.2(2) 17_656 . . 16_556 ? 
C2D C3 C2 C2C 143.1(2) 16_556 . . 16_556 ? 
C2C C3 C2 C2C -143.2(2) 18_666 . . 16_556 ? 
C2C C3 C2 C2C 143.1(2) 17_656 . . 16_556 ? 
C2B C3 C2 C2C 2(100) 2_655 . . 16_556 ? 
C3A C3 C2 C2D -0.06(2) 16_556 . . 18_666 ? 
N2 C3 C2 C2D -0.012(13) . . . 18_666 ? 
C2E C3 C2 C2D -0.032(18) 17_656 . . 18_666 ? 
C2E C3 C2 C2D -143.2(2) 16_556 . . 18_666 ? 
C2E C3 C2 C2D 143.1(2) 18_666 . . 18_666 ? 
C2D C3 C2 C2D -143.2(2) 17_656 . . 18_666 ? 
C2D C3 C2 C2D 143.1(2) 16_556 . . 18_666 ? 
C2C C3 C2 C2D -143.2(2) 18_666 . . 18_666 ? 
C2C C3 C2 C2D 143.1(2) 17_656 . . 18_666 ? 
C2C C3 C2 C2D -0.003(16) 16_556 . . 18_666 ? 
C2B C3 C2 C2D 2(100) 2_655 . . 18_666 ? 
C3A C3 C2 C2E -0.03(2) 16_556 . . 17_656 ? 
N2 C3 C2 C2E 0.020(11) . . . 17_656 ? 
C2E C3 C2 C2E -143.1(2) 16_556 . . 17_656 ? 
C2E C3 C2 C2E 143.2(2) 18_666 . . 17_656 ? 
C2D C3 C2 C2E 0.032(16) 18_666 . . 17_656 ? 
C2D C3 C2 C2E -143.1(2) 17_656 . . 17_656 ? 
C2D C3 C2 C2E 143.2(2) 16_556 . . 17_656 ? 
C2C C3 C2 C2E -143.1(2) 18_666 . . 17_656 ? 
C2C C3 C2 C2E 143.2(2) 17_656 . . 17_656 ? 
C2C C3 C2 C2E 0.029(18) 16_556 . . 17_656 ? 
C2B C3 C2 C2E 2(100) 2_655 . . 17_656 ? 
C3A C3 C2 Br1 179.95(2) 16_556 . . 16_556 ? 
N2 C3 C2 Br1 180.0 . . . 16_556 ? 
C2E C3 C2 Br1 179.98(11) 17_656 . . 16_556 ? 
C2E C3 C2 Br1 36.8(2) 16_556 . . 16_556 ? 
C2E C3 C2 Br1 -36.8(2) 18_666 . . 16_556 ? 
C2D C3 C2 Br1 -179.99(11) 18_666 . . 16_556 ? 
C2D C3 C2 Br1 36.8(2) 17_656 . . 16_556 ? 
C2D C3 C2 Br1 -36.8(2) 16_556 . . 16_556 ? 
C2C C3 C2 Br1 36.8(2) 18_666 . . 16_556 ? 
C2C C3 C2 Br1 -36.8(2) 17_656 . . 16_556 ? 
C2C C3 C2 Br1 -179.99(11) 16_556 . . 16_556 ? 
C2B C3 C2 Br1 -178(100) 2_655 . . 16_556 ? 
C3A C3 C2 Br1A 179.95(2) 16_556 . . . ? 
N2 C3 C2 Br1A 180.0 . . . . ? 
C2E C3 C2 Br1A 179.98(11) 17_656 . . . ? 
C2E C3 C2 Br1A 36.8(2) 16_556 . . . ? 
C2E C3 C2 Br1A -36.8(2) 18_666 . . . ? 
C2D C3 C2 Br1A -179.99(11) 18_666 . . . ? 
C2D C3 C2 Br1A 36.8(2) 17_656 . . . ? 
C2D C3 C2 Br1A -36.8(2) 16_556 . . . ? 
C2C C3 C2 Br1A 36.8(2) 18_666 . . . ? 
C2C C3 C2 Br1A -36.8(2) 17_656 . . . ? 
C2C C3 C2 Br1A -179.99(11) 16_556 . . . ? 
C2B C3 C2 Br1A -178(100) 2_655 . . . ? 
N2 C3 C2 C3A 0.05(4) . . . 16_556 ? 
C2E C3 C2 C3A 0.03(5) 17_656 . . 16_556 ? 
C2E C3 C2 C3A -143.1(2) 16_556 . . 16_556 ? 
C2E C3 C2 C3A 143.2(2) 18_666 . . 16_556 ? 
C2D C3 C2 C3A 0.06(5) 18_666 . . 16_556 ? 
C2D C3 C2 C3A -143.1(2) 17_656 . . 16_556 ? 
C2D C3 C2 C3A 143.2(2) 16_556 . . 16_556 ? 
C2C C3 C2 C3A -143.1(2) 18_666 . . 16_556 ? 
C2C C3 C2 C3A 143.2(2) 17_656 . . 16_556 ? 
C2C C3 C2 C3A 0.06(5) 16_556 . . 16_556 ? 
C2B C3 C2 C3A 2(100) 2_655 . . 16_556 ? 
C3A C3 C2 C2B 144.7(2) 16_556 . . . ? 
N2 C3 C2 C2B 144.8(2) . . . . ? 
C2E C3 C2 C2B 144.8(2) 17_656 . . . ? 
C2E C3 C2 C2B 1.6(3) 16_556 . . . ? 
C2E C3 C2 C2B -72.1(3) 18_666 . . . ? 
C2D C3 C2 C2B 144.8(2) 18_666 . . . ? 
C2D C3 C2 C2B 1.6(3) 17_656 . . . ? 
C2D C3 C2 C2B -72.0(3) 16_556 . . . ? 
C2C C3 C2 C2B 1.6(3) 18_666 . . . ? 
C2C C3 C2 C2B -72.1(3) 17_656 . . . ? 
C2C C3 C2 C2B 144.8(2) 16_556 . . . ? 
C2B C3 C2 C2B 147(100) 2_655 . . . ? 
C3A C3 C2 C2A 144.8(2) 16_556 . . 2_655 ? 
N2 C3 C2 C2A 144.8(2) . . . 2_655 ? 
C2E C3 C2 C2A 144.8(2) 17_656 . . 2_655 ? 
C2E C3 C2 C2A 1.6(3) 16_556 . . 2_655 ? 
C2E C3 C2 C2A -72.0(3) 18_666 . . 2_655 ? 
C2D C3 C2 C2A 144.8(2) 18_666 . . 2_655 ? 
C2D C3 C2 C2A 1.6(3) 17_656 . . 2_655 ? 
C2D C3 C2 C2A -72.0(3) 16_556 . . 2_655 ? 
C2C C3 C2 C2A 1.6(3) 18_666 . . 2_655 ? 
C2C C3 C2 C2A -72.0(3) 17_656 . . 2_655 ? 
C2C C3 C2 C2A 144.8(2) 16_556 . . 2_655 ? 
C2B C3 C2 C2A 147(100) 2_655 . . 2_655 ? 
C3A C3 C2 C2D 143.1(2) 16_556 . . 17_656 ? 
N2 C3 C2 C2D 143.2(2) . . . 17_656 ? 
C2E C3 C2 C2D 143.1(2) 17_656 . . 17_656 ? 
C2E C3 C2 C2D 0.0(3) 16_556 . . 17_656 ? 
C2E C3 C2 C2D -73.7(3) 18_666 . . 17_656 ? 
C2D C3 C2 C2D 143.2(2) 18_666 . . 17_656 ? 
C2D C3 C2 C2D -73.7(4) 16_556 . . 17_656 ? 
C2C C3 C2 C2D 0.0(3) 18_666 . . 17_656 ? 
C2C C3 C2 C2D -73.7(3) 17_656 . . 17_656 ? 
C2C C3 C2 C2D 143.2(2) 16_556 . . 17_656 ? 
C2B C3 C2 C2D 145(100) 2_655 . . 17_656 ? 
C2E C3 N2 C3A -74(14) 17_656 . . 16_556 ? 
C2E C3 N2 C3A 46(14) 16_556 . . 16_556 ? 
C2E C3 N2 C3A 166(14) 18_666 . . 16_556 ? 
C2D C3 N2 C3A -74(14) 18_666 . . 16_556 ? 
C2D C3 N2 C3A 46(14) 17_656 . . 16_556 ? 
C2D C3 N2 C3A 166(14) 16_556 . . 16_556 ? 
C2C C3 N2 C3A 46(14) 18_666 . . 16_556 ? 
C2C C3 N2 C3A 166(14) 17_656 . . 16_556 ? 
C2C C3 N2 C3A -74(14) 16_556 . . 16_556 ? 
C2B C3 N2 C3A -74(14) 2_655 . . 16_556 ? 
C3A C3 N2 C3A 0(100) 16_556 . . . ? 
C2E C3 N2 C3A -152(100) 17_656 . . . ? 
C2E C3 N2 C3A -32(100) 16_556 . . . ? 
C2E C3 N2 C3A 88(100) 18_666 . . . ? 
C2D C3 N2 C3A -152(100) 18_666 . . . ? 
C2D C3 N2 C3A -32(100) 17_656 . . . ? 
C2D C3 N2 C3A 88(100) 16_556 . . . ? 
C2C C3 N2 C3A -32(100) 18_666 . . . ? 
C2C C3 N2 C3A 88(100) 17_656 . . . ? 
C2C C3 N2 C3A -152(100) 16_556 . . . ? 
C2B C3 N2 C3A -152(100) 2_655 . . . ? 
C3A C3 N2 C3 0(33) 16_556 . . 16_556 ? 
C2E C3 N2 C3 -74(23) 17_656 . . 16_556 ? 
C2E C3 N2 C3 46(23) 16_556 . . 16_556 ? 
C2E C3 N2 C3 166(23) 18_666 . . 16_556 ? 
C2D C3 N2 C3 -74(23) 18_666 . . 16_556 ? 
C2D C3 N2 C3 46(23) 17_656 . . 16_556 ? 
C2D C3 N2 C3 166(23) 16_556 . . 16_556 ? 
C2C C3 N2 C3 46(23) 18_666 . . 16_556 ? 
C2C C3 N2 C3 166(23) 17_656 . . 16_556 ? 
C2C C3 N2 C3 -74(23) 16_556 . . 16_556 ? 
C2B C3 N2 C3 -74(23) 2_655 . . 16_556 ? 
C3A C3 N2 C6 14(10) 16_556 . . . ? 
C2E C3 N2 C6 -60.0 17_656 . . . ? 
C2E C3 N2 C6 59.998(1) 16_556 . . . ? 
C2E C3 N2 C6 180.0 18_666 . . . ? 
C2D C3 N2 C6 -60.0 18_666 . . . ? 
C2D C3 N2 C6 60.0 17_656 . . . ? 
C2D C3 N2 C6 180.0 16_556 . . . ? 
C2C C3 N2 C6 60.0 18_666 . . . ? 
C2C C3 N2 C6 180.0 17_656 . . . ? 
C2C C3 N2 C6 -60.0 16_556 . . . ? 
C2B C3 N2 C6 -60.0 2_655 . . . ? 
C3A C3 N2 C6 134(10) 16_556 . . 2_655 ? 
C2E C3 N2 C6 60.0 17_656 . . 2_655 ? 
C2E C3 N2 C6 180.0 16_556 . . 2_655 ? 
C2E C3 N2 C6 -60.0 18_666 . . 2_655 ? 
C2D C3 N2 C6 60.0 18_666 . . 2_655 ? 
C2D C3 N2 C6 180.0 17_656 . . 2_655 ? 
C2D C3 N2 C6 -60.0 16_556 . . 2_655 ? 
C2C C3 N2 C6 180.0 18_666 . . 2_655 ? 
C2C C3 N2 C6 -60.0 17_656 . . 2_655 ? 
C2C C3 N2 C6 60.0 16_556 . . 2_655 ? 
C2B C3 N2 C6 60.0 2_655 . . 2_655 ? 
C3A C3 N2 C6 -106(10) 16_556 . . 3_665 ? 
C2E C3 N2 C6 180.0 17_656 . . 3_665 ? 
C2E C3 N2 C6 -60.0 16_556 . . 3_665 ? 
C2E C3 N2 C6 60.0 18_666 . . 3_665 ? 
C2D C3 N2 C6 180.0 18_666 . . 3_665 ? 
C2D C3 N2 C6 -60.0 17_656 . . 3_665 ? 
C2D C3 N2 C6 60.0 16_556 . . 3_665 ? 
C2C C3 N2 C6 -60.0 18_666 . . 3_665 ? 
C2C C3 N2 C6 60.002(1) 17_656 . . 3_665 ? 
C2C C3 N2 C6 180.0 16_556 . . 3_665 ? 
C2B C3 N2 C6 179.999(1) 2_655 . . 3_665 ? 
C3A C3 N2 C5 134(10) 16_556 . . 3_665 ? 
C2E C3 N2 C5 60.0 17_656 . . 3_665 ? 
C2E C3 N2 C5 180.0 16_556 . . 3_665 ? 
C2E C3 N2 C5 -60.0 18_666 . . 3_665 ? 
C2D C3 N2 C5 60.000(1) 18_666 . . 3_665 ? 
C2D C3 N2 C5 180.0 17_656 . . 3_665 ? 
C2D C3 N2 C5 -60.0 16_556 . . 3_665 ? 
C2C C3 N2 C5 180.0 18_666 . . 3_665 ? 
C2C C3 N2 C5 -60.0 17_656 . . 3_665 ? 
C2C C3 N2 C5 60.0 16_556 . . 3_665 ? 
C2B C3 N2 C5 60.0 2_655 . . 3_665 ? 
C3A C3 N2 C5 -106(10) 16_556 . . . ? 
C2E C3 N2 C5 180.0 17_656 . . . ? 
C2E C3 N2 C5 -60.0 16_556 . . . ? 
C2E C3 N2 C5 60.0 18_666 . . . ? 
C2D C3 N2 C5 180.0 18_666 . . . ? 
C2D C3 N2 C5 -60.0 17_656 . . . ? 
C2D C3 N2 C5 60.0 16_556 . . . ? 
C2C C3 N2 C5 -60.0 18_666 . . . ? 
C2C C3 N2 C5 60.0 17_656 . . . ? 
C2C C3 N2 C5 180.0 16_556 . . . ? 
C2B C3 N2 C5 180.0 2_655 . . . ? 
C3A C3 N2 C5 14(10) 16_556 . . 2_655 ? 
C2E C3 N2 C5 -60.0 17_656 . . 2_655 ? 
C2E C3 N2 C5 60.0 16_556 . . 2_655 ? 
C2E C3 N2 C5 180.0 18_666 . . 2_655 ? 
C2D C3 N2 C5 -60.0 18_666 . . 2_655 ? 
C2D C3 N2 C5 60.0 17_656 . . 2_655 ? 
C2D C3 N2 C5 180.0 16_556 . . 2_655 ? 
C2C C3 N2 C5 60.0 18_666 . . 2_655 ? 
C2C C3 N2 C5 180.0 17_656 . . 2_655 ? 
C2C C3 N2 C5 -60.0 16_556 . . 2_655 ? 
C2B C3 N2 C5 -60.0 2_655 . . 2_655 ? 
C3A C3 N2 C4 134(10) 16_556 . . . ? 
C2E C3 N2 C4 60.0 17_656 . . . ? 
C2E C3 N2 C4 180.0 16_556 . . . ? 
C2E C3 N2 C4 -60.0 18_666 . . . ? 
C2D C3 N2 C4 60.0 18_666 . . . ? 
C2D C3 N2 C4 180.0 17_656 . . . ? 
C2D C3 N2 C4 -60.0 16_556 . . . ? 
C2C C3 N2 C4 180.0 18_666 . . . ? 
C2C C3 N2 C4 -60.0 17_656 . . . ? 
C2C C3 N2 C4 60.0 16_556 . . . ? 
C2B C3 N2 C4 60.0 2_655 . . . ? 
C3A C3 N2 C4 14(10) 16_556 . . 3_665 ? 
C2E C3 N2 C4 -60.0 17_656 . . 3_665 ? 
C2E C3 N2 C4 59.998(1) 16_556 . . 3_665 ? 
C2E C3 N2 C4 180.0 18_666 . . 3_665 ? 
C2D C3 N2 C4 -60.0 18_666 . . 3_665 ? 
C2D C3 N2 C4 60.0 17_656 . . 3_665 ? 
C2D C3 N2 C4 180.0 16_556 . . 3_665 ? 
C2C C3 N2 C4 60.0 18_666 . . 3_665 ? 
C2C C3 N2 C4 180.0 17_656 . . 3_665 ? 
C2C C3 N2 C4 -60.0 16_556 . . 3_665 ? 
C2B C3 N2 C4 -60.0 2_655 . . 3_665 ? 
C3A C3 C2A C2B 1(100) 16_556 . . 3_665 ? 
N2 C3 C2A C2B 0(100) . . . 3_665 ? 
C2E C3 C2A C2B -143(100) 17_656 . . 3_665 ? 
C2E C3 C2A C2B 144(100) 16_556 . . 3_665 ? 
C2E C3 C2A C2B 0(100) 18_666 . . 3_665 ? 
C2D C3 C2A C2B -143(100) 18_666 . . 3_665 ? 
C2D C3 C2A C2B 144(100) 17_656 . . 3_665 ? 
C2D C3 C2A C2B 1(100) 16_556 . . 3_665 ? 
C2C C3 C2A C2B 144(100) 18_666 . . 3_665 ? 
C2C C3 C2A C2B 0(100) 17_656 . . 3_665 ? 
C2C C3 C2A C2B -143(100) 16_556 . . 3_665 ? 
C2B C3 C2A C2B -144(100) 2_655 . . 3_665 ? 
C3A C3 C2A C2 -5(100) 16_556 . . 2_655 ? 
N2 C3 C2A C2 -5(100) . . . 2_655 ? 
C2E C3 C2A C2 -148(100) 17_656 . . 2_655 ? 
C2E C3 C2A C2 138(100) 16_556 . . 2_655 ? 
C2E C3 C2A C2 -5(100) 18_666 . . 2_655 ? 
C2D C3 C2A C2 -148(100) 18_666 . . 2_655 ? 
C2D C3 C2A C2 138(100) 17_656 . . 2_655 ? 
C2D C3 C2A C2 -5(100) 16_556 . . 2_655 ? 
C2C C3 C2A C2 138(100) 18_666 . . 2_655 ? 
C2C C3 C2A C2 -5(100) 17_656 . . 2_655 ? 
C2C C3 C2A C2 -148(100) 16_556 . . 2_655 ? 
C2B C3 C2A C2 -150(100) 2_655 . . 2_655 ? 
C3A C3 C2A C2D 0.01(12) 16_556 . . 16_556 ? 
N2 C3 C2A C2D 0.00(12) . . . 16_556 ? 
C2E C3 C2A C2D -143.2(2) 17_656 . . 16_556 ? 
C2E C3 C2A C2D 143.2(3) 16_556 . . 16_556 ? 
C2E C3 C2A C2D -0.03(14) 18_666 . . 16_556 ? 
C2D C3 C2A C2D -143.16(17) 18_666 . . 16_556 ? 
C2D C3 C2A C2D 143.2(3) 17_656 . . 16_556 ? 
C2C C3 C2A C2D 143.2(3) 18_666 . . 16_556 ? 
C2C C3 C2A C2D -0.04(14) 17_656 . . 16_556 ? 
C2C C3 C2A C2D -143.2(2) 16_556 . . 16_556 ? 
C2B C3 C2A C2D -144.8(2) 2_655 . . 16_556 ? 
C3A C3 C2A C2C 0.04(13) 16_556 . . 17_656 ? 
N2 C3 C2A C2C 0.03(13) . . . 17_656 ? 
C2E C3 C2A C2C -143.1(2) 17_656 . . 17_656 ? 
C2E C3 C2A C2C 143.2(3) 16_556 . . 17_656 ? 
C2E C3 C2A C2C 0.00(14) 18_666 . . 17_656 ? 
C2D C3 C2A C2C -143.1(2) 18_666 . . 17_656 ? 
C2D C3 C2A C2C 143.2(3) 17_656 . . 17_656 ? 
C2D C3 C2A C2C 0.04(14) 16_556 . . 17_656 ? 
C2C C3 C2A C2C 143.2(3) 18_666 . . 17_656 ? 
C2C C3 C2A C2C -143.12(14) 16_556 . . 17_656 ? 
C2B C3 C2A C2C -144.8(2) 2_655 . . 17_656 ? 
C3A C3 C2A C2E 0.04(13) 16_556 . . 18_666 ? 
N2 C3 C2A C2E 0.03(13) . . . 18_666 ? 
C2E C3 C2A C2E -143.13(14) 17_656 . . 18_666 ? 
C2E C3 C2A C2E 143.2(3) 16_556 . . 18_666 ? 
C2D C3 C2A C2E -143.1(2) 18_666 . . 18_666 ? 
C2D C3 C2A C2E 143.2(3) 17_656 . . 18_666 ? 
C2D C3 C2A C2E 0.03(14) 16_556 . . 18_666 ? 
C2C C3 C2A C2E 143.2(3) 18_666 . . 18_666 ? 
C2C C3 C2A C2E 0.00(14) 17_656 . . 18_666 ? 
C2C C3 C2A C2E -143.1(2) 16_556 . . 18_666 ? 
C2B C3 C2A C2E -144.8(2) 2_655 . . 18_666 ? 
C3A C3 C2A Br1 -179.988(15) 16_556 . . 16_556 ? 
N2 C3 C2A Br1 180.0 . . . 16_556 ? 
C2E C3 C2A Br1 36.8(2) 17_656 . . 16_556 ? 
C2E C3 C2A Br1 -36.8(2) 16_556 . . 16_556 ? 
C2E C3 C2A Br1 180(100) 18_666 . . 16_556 ? 
C2D C3 C2A Br1 36.8(2) 18_666 . . 16_556 ? 
C2D C3 C2A Br1 -36.8(2) 17_656 . . 16_556 ? 
C2D C3 C2A Br1 180(100) 16_556 . . 16_556 ? 
C2C C3 C2A Br1 -36.8(2) 18_666 . . 16_556 ? 
C2C C3 C2A Br1 180(100) 17_656 . . 16_556 ? 
C2C C3 C2A Br1 36.8(2) 16_556 . . 16_556 ? 
C2B C3 C2A Br1 35.2(2) 2_655 . . 16_556 ? 
C3A C3 C2A Br1A -179.988(15) 16_556 . . . ? 
N2 C3 C2A Br1A 180.0 . . . . ? 
C2E C3 C2A Br1A 36.8(2) 17_656 . . . ? 
C2E C3 C2A Br1A -36.8(2) 16_556 . . . ? 
C2E C3 C2A Br1A 180(100) 18_666 . . . ? 
C2D C3 C2A Br1A 36.8(2) 18_666 . . . ? 
C2D C3 C2A Br1A -36.8(2) 17_656 . . . ? 
C2D C3 C2A Br1A 180(100) 16_556 . . . ? 
C2C C3 C2A Br1A -36.8(2) 18_666 . . . ? 
C2C C3 C2A Br1A 180(100) 17_656 . . . ? 
C2C C3 C2A Br1A 36.8(2) 16_556 . . . ? 
C2B C3 C2A Br1A 35.2(2) 2_655 . . . ? 
N2 C3 C2A C3A -0.01(3) . . . 16_556 ? 
C2E C3 C2A C3A -143.2(2) 17_656 . . 16_556 ? 
C2E C3 C2A C3A 143.1(2) 16_556 . . 16_556 ? 
C2E C3 C2A C3A -0.04(11) 18_666 . . 16_556 ? 
C2D C3 C2A C3A -143.2(2) 18_666 . . 16_556 ? 
C2D C3 C2A C3A 143.1(2) 17_656 . . 16_556 ? 
C2D C3 C2A C3A -0.01(10) 16_556 . . 16_556 ? 
C2C C3 C2A C3A 143.1(2) 18_666 . . 16_556 ? 
C2C C3 C2A C3A -0.04(10) 17_656 . . 16_556 ? 
C2C C3 C2A C3A -143.2(2) 16_556 . . 16_556 ? 
C2B C3 C2A C3A -144.8(2) 2_655 . . 16_556 ? 
C3A C3 C2A C2A 144.81(10) 16_556 . . 3_665 ? 
N2 C3 C2A C2A 144.80(9) . . . 3_665 ? 
C2E C3 C2A C2A 1.6(3) 17_656 . . 3_665 ? 
C2E C3 C2A C2A -72.0(2) 16_556 . . 3_665 ? 
C2E C3 C2A C2A 144.77(17) 18_666 . . 3_665 ? 
C2D C3 C2A C2A 1.6(3) 18_666 . . 3_665 ? 
C2D C3 C2A C2A -72.0(2) 17_656 . . 3_665 ? 
C2D C3 C2A C2A 144.80(17) 16_556 . . 3_665 ? 
C2C C3 C2A C2A -72.0(2) 18_666 . . 3_665 ? 
C2C C3 C2A C2A 144.76(17) 17_656 . . 3_665 ? 
C2C C3 C2A C2A 1.6(3) 16_556 . . 3_665 ? 
C2B C3 C2A C2A 0.0(3) 2_655 . . 3_665 ? 
C3A C3 C2A C2B 144.8(2) 16_556 . . 2_655 ? 
N2 C3 C2A C2B 144.8(2) . . . 2_655 ? 
C2E C3 C2A C2B 1.6(3) 17_656 . . 2_655 ? 
C2E C3 C2A C2B -72.1(3) 16_556 . . 2_655 ? 
C2E C3 C2A C2B 144.8(2) 18_666 . . 2_655 ? 
C2D C3 C2A C2B 1.6(3) 18_666 . . 2_655 ? 
C2D C3 C2A C2B -72.0(3) 17_656 . . 2_655 ? 
C2D C3 C2A C2B 144.8(2) 16_556 . . 2_655 ? 
C2C C3 C2A C2B -72.1(3) 18_666 . . 2_655 ? 
C2C C3 C2A C2B 144.8(2) 17_656 . . 2_655 ? 
C2C C3 C2A C2B 1.6(3) 16_556 . . 2_655 ? 
C3A C3 C2A C2D 143.2(2) 16_556 . . 18_666 ? 
N2 C3 C2A C2D 143.2(2) . . . 18_666 ? 
C2E C3 C2A C2D 0.0(3) 17_656 . . 18_666 ? 
C2E C3 C2A C2D -73.7(3) 16_556 . . 18_666 ? 
C2E C3 C2A C2D 143.1(2) 18_666 . . 18_666 ? 
C2D C3 C2A C2D -73.7(4) 17_656 . . 18_666 ? 
C2D C3 C2A C2D 143.16(17) 16_556 . . 18_666 ? 
C2C C3 C2A C2D -73.7(3) 18_666 . . 18_666 ? 
C2C C3 C2A C2D 143.1(2) 17_656 . . 18_666 ? 
C2C C3 C2A C2D 0.0(3) 16_556 . . 18_666 ? 
C2B C3 C2A C2D -1.6(3) 2_655 . . 18_666 ? 
C3A C3 C2B C2A 178(100) 16_556 . . 2_655 ? 
N2 C3 C2B C2A 178(100) . . . 2_655 ? 
C2E C3 C2B C2A -39(100) 17_656 . . 2_655 ? 
C2E C3 C2B C2A 178(100) 16_556 . . 2_655 ? 
C2E C3 C2B C2A 35(100) 18_666 . . 2_655 ? 
C2D C3 C2B C2A -39(100) 18_666 . . 2_655 ? 
C2D C3 C2B C2A 178(100) 17_656 . . 2_655 ? 
C2D C3 C2B C2A 35(100) 16_556 . . 2_655 ? 
C2C C3 C2B C2A 178(100) 18_666 . . 2_655 ? 
C2C C3 C2B C2A 35(100) 17_656 . . 2_655 ? 
C2C C3 C2B C2A -39(100) 16_556 . . 2_655 ? 
C2B C3 C2B C2A -37(100) 2_655 . . 2_655 ? 
C3A C3 C2B C2 176(100) 16_556 . . 3_665 ? 
N2 C3 C2B C2 176(100) . . . 3_665 ? 
C2E C3 C2B C2 -41(100) 17_656 . . 3_665 ? 
C2E C3 C2B C2 176(100) 16_556 . . 3_665 ? 
C2E C3 C2B C2 33(100) 18_666 . . 3_665 ? 
C2D C3 C2B C2 -41(100) 18_666 . . 3_665 ? 
C2D C3 C2B C2 176(100) 17_656 . . 3_665 ? 
C2D C3 C2B C2 33(100) 16_556 . . 3_665 ? 
C2C C3 C2B C2 176(100) 18_666 . . 3_665 ? 
C2C C3 C2B C2 33(100) 17_656 . . 3_665 ? 
C2C C3 C2B C2 -41(100) 16_556 . . 3_665 ? 
C2B C3 C2B C2 -39(100) 2_655 . . 3_665 ? 
C3A C3 C2B C2D 0.04(12) 16_556 . . 17_656 ? 
N2 C3 C2B C2D 0.01(12) . . . 17_656 ? 
C2E C3 C2B C2D 143.2(2) 17_656 . . 17_656 ? 
C2E C3 C2B C2D 0.04(13) 16_556 . . 17_656 ? 
C2E C3 C2B C2D -143.1(3) 18_666 . . 17_656 ? 
C2D C3 C2B C2D 143.17(16) 18_666 . . 17_656 ? 
C2D C3 C2B C2D -143.2(3) 16_556 . . 17_656 ? 
C2C C3 C2B C2D 0.03(13) 18_666 . . 17_656 ? 
C2C C3 C2B C2D -143.2(3) 17_656 . . 17_656 ? 
C2C C3 C2B C2D 143.2(2) 16_556 . . 17_656 ? 
C2B C3 C2B C2D 144.80(18) 2_655 . . 17_656 ? 
C3A C3 C2B C2E 0.01(12) 16_556 . . 16_556 ? 
N2 C3 C2B C2E -0.03(12) . . . 16_556 ? 
C2E C3 C2B C2E 143.13(16) 17_656 . . 16_556 ? 
C2E C3 C2B C2E -143.2(3) 18_666 . . 16_556 ? 
C2D C3 C2B C2E 143.1(2) 18_666 . . 16_556 ? 
C2D C3 C2B C2E -0.04(13) 17_656 . . 16_556 ? 
C2D C3 C2B C2E -143.2(3) 16_556 . . 16_556 ? 
C2C C3 C2B C2E -0.01(13) 18_666 . . 16_556 ? 
C2C C3 C2B C2E -143.2(3) 17_656 . . 16_556 ? 
C2C C3 C2B C2E 143.1(2) 16_556 . . 16_556 ? 
C2B C3 C2B C2E 144.77(19) 2_655 . . 16_556 ? 
C3A C3 C2B C2C 0.01(12) 16_556 . . 18_666 ? 
N2 C3 C2B C2C -0.02(12) . . . 18_666 ? 
C2E C3 C2B C2C 143.1(2) 17_656 . . 18_666 ? 
C2E C3 C2B C2C 0.01(13) 16_556 . . 18_666 ? 
C2E C3 C2B C2C -143.2(3) 18_666 . . 18_666 ? 
C2D C3 C2B C2C 143.1(2) 18_666 . . 18_666 ? 
C2D C3 C2B C2C -0.03(13) 17_656 . . 18_666 ? 
C2D C3 C2B C2C -143.2(3) 16_556 . . 18_666 ? 
C2C C3 C2B C2C -143.2(3) 17_656 . . 18_666 ? 
C2C C3 C2B C2C 143.13(16) 16_556 . . 18_666 ? 
C2B C3 C2B C2C 144.77(19) 2_655 . . 18_666 ? 
C3A C3 C2B Br1 -179.964(6) 16_556 . . 16_556 ? 
N2 C3 C2B Br1 180.0 . . . 16_556 ? 
C2E C3 C2B Br1 -36.8(2) 17_656 . . 16_556 ? 
C2E C3 C2B Br1 -180(100) 16_556 . . 16_556 ? 
C2E C3 C2B Br1 36.8(2) 18_666 . . 16_556 ? 
C2D C3 C2B Br1 -36.8(2) 18_666 . . 16_556 ? 
C2D C3 C2B Br1 180(100) 17_656 . . 16_556 ? 
C2D C3 C2B Br1 36.8(2) 16_556 . . 16_556 ? 
C2C C3 C2B Br1 -180(100) 18_666 . . 16_556 ? 
C2C C3 C2B Br1 36.8(2) 17_656 . . 16_556 ? 
C2C C3 C2B Br1 -36.8(2) 16_556 . . 16_556 ? 
C2B C3 C2B Br1 -35.20(10) 2_655 . . 16_556 ? 
C3A C3 C2B Br1A -179.965(6) 16_556 . . . ? 
N2 C3 C2B Br1A 180.0 . . . . ? 
C2E C3 C2B Br1A -36.8(2) 17_656 . . . ? 
C2E C3 C2B Br1A -180(100) 16_556 . . . ? 
C2E C3 C2B Br1A 36.8(2) 18_666 . . . ? 
C2D C3 C2B Br1A -36.8(2) 18_666 . . . ? 
C2D C3 C2B Br1A 180(100) 17_656 . . . ? 
C2D C3 C2B Br1A 36.8(2) 16_556 . . . ? 
C2C C3 C2B Br1A -180(100) 18_666 . . . ? 
C2C C3 C2B Br1A 36.8(2) 17_656 . . . ? 
C2C C3 C2B Br1A -36.8(2) 16_556 . . . ? 
C2B C3 C2B Br1A -35.21(10) 2_655 . . . ? 
N2 C3 C2B C3A -0.035(7) . . . 16_556 ? 
C2E C3 C2B C3A 143.1(2) 17_656 . . 16_556 ? 
C2E C3 C2B C3A -0.01(12) 16_556 . . 16_556 ? 
C2E C3 C2B C3A -143.2(2) 18_666 . . 16_556 ? 
C2D C3 C2B C3A 143.1(2) 18_666 . . 16_556 ? 
C2D C3 C2B C3A -0.04(12) 17_656 . . 16_556 ? 
C2D C3 C2B C3A -143.2(2) 16_556 . . 16_556 ? 
C2C C3 C2B C3A -0.01(12) 18_666 . . 16_556 ? 
C2C C3 C2B C3A -143.2(2) 17_656 . . 16_556 ? 
C2C C3 C2B C3A 143.1(2) 16_556 . . 16_556 ? 
C2B C3 C2B C3A 144.76(9) 2_655 . . 16_556 ? 
C3A C3 C2B C2B -144.76(9) 16_556 . . 2_655 ? 
N2 C3 C2B C2B -144.79(10) . . . 2_655 ? 
C2E C3 C2B C2B -1.6(3) 17_656 . . 2_655 ? 
C2E C3 C2B C2B -144.77(19) 16_556 . . 2_655 ? 
C2E C3 C2B C2B 72.0(2) 18_666 . . 2_655 ? 
C2D C3 C2B C2B -1.6(3) 18_666 . . 2_655 ? 
C2D C3 C2B C2B -144.80(18) 17_656 . . 2_655 ? 
C2D C3 C2B C2B 72.0(2) 16_556 . . 2_655 ? 
C2C C3 C2B C2B -144.77(19) 18_666 . . 2_655 ? 
C2C C3 C2B C2B 72.0(2) 17_656 . . 2_655 ? 
C2C C3 C2B C2B -1.6(3) 16_556 . . 2_655 ? 
C3A C3 C2B C2A -144.8(2) 16_556 . . 3_665 ? 
N2 C3 C2B C2A -144.8(2) . . . 3_665 ? 
C2E C3 C2B C2A -1.6(3) 17_656 . . 3_665 ? 
C2E C3 C2B C2A -144.8(2) 16_556 . . 3_665 ? 
C2E C3 C2B C2A 72.0(3) 18_666 . . 3_665 ? 
C2D C3 C2B C2A -1.6(3) 18_666 . . 3_665 ? 
C2D C3 C2B C2A -144.8(2) 17_656 . . 3_665 ? 
C2D C3 C2B C2A 72.0(3) 16_556 . . 3_665 ? 
C2C C3 C2B C2A -144.8(2) 18_666 . . 3_665 ? 
C2C C3 C2B C2A 72.0(3) 17_656 . . 3_665 ? 
C2C C3 C2B C2A -1.6(3) 16_556 . . 3_665 ? 
C2B C3 C2B C2A 0.0(3) 2_655 . . 3_665 ? 
C3A C3 C2B C2D -143.1(2) 16_556 . . 18_666 ? 
N2 C3 C2B C2D -143.2(2) . . . 18_666 ? 
C2E C3 C2B C2D 0.0(3) 17_656 . . 18_666 ? 
C2E C3 C2B C2D -143.1(2) 16_556 . . 18_666 ? 
C2E C3 C2B C2D 73.7(3) 18_666 . . 18_666 ? 
C2D C3 C2B C2D -143.17(16) 17_656 . . 18_666 ? 
C2D C3 C2B C2D 73.7(4) 16_556 . . 18_666 ? 
C2C C3 C2B C2D -143.1(2) 18_666 . . 18_666 ? 
C2C C3 C2B C2D 73.7(3) 17_656 . . 18_666 ? 
C2C C3 C2B C2D 0.0(3) 16_556 . . 18_666 ? 
C2B C3 C2B C2D 1.6(3) 2_655 . . 18_666 ? 
C3A N2 C3A C3 2(33) 16_556 . . 16_556 ? 
C3 N2 C3A C3 0(100) . . . 16_556 ? 
C6 N2 C3A C3 -13(22) . . . 16_556 ? 
C6 N2 C3A C3 -133(22) 2_655 . . 16_556 ? 
C6 N2 C3A C3 107(22) 3_665 . . 16_556 ? 
C5 N2 C3A C3 -133(22) 3_665 . . 16_556 ? 
C5 N2 C3A C3 107(22) . . . 16_556 ? 
C5 N2 C3A C3 -13(22) 2_655 . . 16_556 ? 
C4 N2 C3A C3 -133(22) . . . 16_556 ? 
C4 N2 C3A C3 -13(22) 3_665 . . 16_556 ? 
C3A N2 C3A C2E 75(25) 16_556 . . 2_655 ? 
C3 N2 C3A C2E 152(100) . . . 2_655 ? 
C3 N2 C3A C2E 73(15) 16_556 . . 2_655 ? 
C6 N2 C3A C2E 59.999(3) . . . 2_655 ? 
C6 N2 C3A C2E -60.002(3) 2_655 . . 2_655 ? 
C6 N2 C3A C2E 179.999(3) 3_665 . . 2_655 ? 
C5 N2 C3A C2E -60.002(3) 3_665 . . 2_655 ? 
C5 N2 C3A C2E 179.999(3) . . . 2_655 ? 
C5 N2 C3A C2E 59.997(2) 2_655 . . 2_655 ? 
C4 N2 C3A C2E -60.001(3) . . . 2_655 ? 
C4 N2 C3A C2E 59.998(3) 3_665 . . 2_655 ? 
C3A N2 C3A C2E -165(25) 16_556 . . 3_665 ? 
C3 N2 C3A C2E -88(100) . . . 3_665 ? 
C3 N2 C3A C2E -167(15) 16_556 . . 3_665 ? 
C6 N2 C3A C2E 179.998(2) . . . 3_665 ? 
C6 N2 C3A C2E 59.998(2) 2_655 . . 3_665 ? 
C6 N2 C3A C2E -60.002(2) 3_665 . . 3_665 ? 
C5 N2 C3A C2E 59.998(2) 3_665 . . 3_665 ? 
C5 N2 C3A C2E -60.002(2) . . . 3_665 ? 
C5 N2 C3A C2E 179.997(2) 2_655 . . 3_665 ? 
C4 N2 C3A C2E 59.998(2) . . . 3_665 ? 
C4 N2 C3A C2E 179.998(2) 3_665 . . 3_665 ? 
C3A N2 C3A C2D 75(25) 16_556 . . 3_665 ? 
C3 N2 C3A C2D 152(100) . . . 3_665 ? 
C3 N2 C3A C2D 73(15) 16_556 . . 3_665 ? 
C6 N2 C3A C2D 60.001(3) . . . 3_665 ? 
C6 N2 C3A C2D -60.000(3) 2_655 . . 3_665 ? 
C6 N2 C3A C2D 180.001(3) 3_665 . . 3_665 ? 
C5 N2 C3A C2D -60.000(3) 3_665 . . 3_665 ? 
C5 N2 C3A C2D 180.001(3) . . . 3_665 ? 
C5 N2 C3A C2D 60.000(3) 2_655 . . 3_665 ? 
C4 N2 C3A C2D -59.999(3) . . . 3_665 ? 
C4 N2 C3A C2D 60.001(3) 3_665 . . 3_665 ? 
C3A N2 C3A C2E -45(25) 16_556 . . . ? 
C3 N2 C3A C2E 32(100) . . . . ? 
C3 N2 C3A C2E -47(15) 16_556 . . . ? 
C6 N2 C3A C2E -60.000(1) . . . . ? 
C6 N2 C3A C2E 180.000(1) 2_655 . . . ? 
C6 N2 C3A C2E 60.000(1) 3_665 . . . ? 
C5 N2 C3A C2E 179.999(1) 3_665 . . . ? 
C5 N2 C3A C2E 60.000(1) . . . . ? 
C5 N2 C3A C2E -60.001(1) 2_655 . . . ? 
C4 N2 C3A C2E 180.000(1) . . . . ? 
C4 N2 C3A C2E -60.000(1) 3_665 . . . ? 
C3A N2 C3A C2D -45(25) 16_556 . . 2_655 ? 
C3 N2 C3A C2D 32(100) . . . 2_655 ? 
C3 N2 C3A C2D -47(15) 16_556 . . 2_655 ? 
C6 N2 C3A C2D -60.001(1) . . . 2_655 ? 
C6 N2 C3A C2D 179.999(1) 2_655 . . 2_655 ? 
C6 N2 C3A C2D 60.000(1) 3_665 . . 2_655 ? 
C5 N2 C3A C2D 179.999(1) 3_665 . . 2_655 ? 
C5 N2 C3A C2D 59.999(1) . . . 2_655 ? 
C5 N2 C3A C2D -60.002(1) 2_655 . . 2_655 ? 
C4 N2 C3A C2D 179.999(1) . . . 2_655 ? 
C4 N2 C3A C2D -60.001(1) 3_665 . . 2_655 ? 
C3A N2 C3A C2D -165(25) 16_556 . . . ? 
C3 N2 C3A C2D -88(100) . . . . ? 
C3 N2 C3A C2D -167(15) 16_556 . . . ? 
C6 N2 C3A C2D 180.000(2) . . . . ? 
C6 N2 C3A C2D 60.000(2) 2_655 . . . ? 
C6 N2 C3A C2D -60.000(2) 3_665 . . . ? 
C5 N2 C3A C2D 59.999(2) 3_665 . . . ? 
C5 N2 C3A C2D -60.000(2) . . . . ? 
C5 N2 C3A C2D 179.999(2) 2_655 . . . ? 
C4 N2 C3A C2D 60.000(2) . . . . ? 
C4 N2 C3A C2D 180.000(2) 3_665 . . . ? 
C3A N2 C3A C2C 75(25) 16_556 . . . ? 
C3 N2 C3A C2C 152(100) . . . . ? 
C3 N2 C3A C2C 73(15) 16_556 . . . ? 
C6 N2 C3A C2C 60.000(3) . . . . ? 
C6 N2 C3A C2C -60.000(3) 2_655 . . . ? 
C6 N2 C3A C2C 180.000(3) 3_665 . . . ? 
C5 N2 C3A C2C -60.000(3) 3_665 . . . ? 
C5 N2 C3A C2C 180.000(3) . . . . ? 
C5 N2 C3A C2C 59.999(3) 2_655 . . . ? 
C4 N2 C3A C2C -60.000(3) . . . . ? 
C4 N2 C3A C2C 60.000(3) 3_665 . . . ? 
C3A N2 C3A C2C -45(25) 16_556 . . 3_665 ? 
C3 N2 C3A C2C 32(100) . . . 3_665 ? 
C3 N2 C3A C2C -47(15) 16_556 . . 3_665 ? 
C6 N2 C3A C2C -59.998(1) . . . 3_665 ? 
C6 N2 C3A C2C 180.001(1) 2_655 . . 3_665 ? 
C6 N2 C3A C2C 60.002(1) 3_665 . . 3_665 ? 
C5 N2 C3A C2C 180.0 3_665 . . 3_665 ? 
C5 N2 C3A C2C 60.002(1) . . . 3_665 ? 
C5 N2 C3A C2C -60.000(1) 2_655 . . 3_665 ? 
C4 N2 C3A C2C 180.002(1) . . . 3_665 ? 
C4 N2 C3A C2C -59.998(1) 3_665 . . 3_665 ? 
C3A N2 C3A C2C -165(25) 16_556 . . 2_655 ? 
C3 N2 C3A C2C -88(100) . . . 2_655 ? 
C3 N2 C3A C2C -167(15) 16_556 . . 2_655 ? 
C6 N2 C3A C2C 179.998(2) . . . 2_655 ? 
C6 N2 C3A C2C 59.997(2) 2_655 . . 2_655 ? 
C6 N2 C3A C2C -60.002(2) 3_665 . . 2_655 ? 
C5 N2 C3A C2C 59.997(2) 3_665 . . 2_655 ? 
C5 N2 C3A C2C -60.002(2) . . . 2_655 ? 
C5 N2 C3A C2C 179.996(2) 2_655 . . 2_655 ? 
C4 N2 C3A C2C 59.998(2) . . . 2_655 ? 
C4 N2 C3A C2C 179.997(2) 3_665 . . 2_655 ? 
C3A N2 C3A C2B 75(25) 16_556 . . 17_656 ? 
C3 N2 C3A C2B 152(100) . . . 17_656 ? 
C3 N2 C3A C2B 73(15) 16_556 . . 17_656 ? 
C6 N2 C3A C2B 60.000(3) . . . 17_656 ? 
C6 N2 C3A C2B -60.000(3) 2_655 . . 17_656 ? 
C6 N2 C3A C2B 180.001(3) 3_665 . . 17_656 ? 
C5 N2 C3A C2B -60.000(3) 3_665 . . 17_656 ? 
C5 N2 C3A C2B 180.000(3) . . . 17_656 ? 
C5 N2 C3A C2B 59.999(3) 2_655 . . 17_656 ? 
C4 N2 C3A C2B -60.000(3) . . . 17_656 ? 
C4 N2 C3A C2B 60.000(3) 3_665 . . 17_656 ? 
C3 C3A C2C C2E 152(100) 16_556 . . 2_655 ? 
N2 C3A C2C C2E -28(100) . . . 2_655 ? 
C2E C3A C2C C2E -172(100) 3_665 . . 2_655 ? 
C2D C3A C2C C2E 158(100) 3_665 . . 2_655 ? 
C2E C3A C2C C2E 117(100) . . . 2_655 ? 
C2D C3A C2C C2E 117(100) 2_655 . . 2_655 ? 
C2D C3A C2C C2E -172(100) . . . 2_655 ? 
C2C C3A C2C C2E 117(100) 3_665 . . 2_655 ? 
C2C C3A C2C C2E -172(100) 2_655 . . 2_655 ? 
C2B C3A C2C C2E 152(100) 17_656 . . 2_655 ? 
C3 C3A C2C C2D -6(100) 16_556 . . 3_665 ? 
N2 C3A C2C C2D 174(100) . . . 3_665 ? 
C2E C3A C2C C2D -158(100) 2_655 . . 3_665 ? 
C2E C3A C2C C2D 30(100) 3_665 . . 3_665 ? 
C2E C3A C2C C2D -41(100) . . . 3_665 ? 
C2D C3A C2C C2D -41(100) 2_655 . . 3_665 ? 
C2D C3A C2C C2D 30(100) . . . 3_665 ? 
C2C C3A C2C C2D -41(100) 3_665 . . 3_665 ? 
C2C C3A C2C C2D 30(100) 2_655 . . 3_665 ? 
C2B C3A C2C C2D -6(100) 17_656 . . 3_665 ? 
C3 C3A C2C C2B -0.05(6) 16_556 . . 17_656 ? 
N2 C3A C2C C2B 180.00(13) . . . 17_656 ? 
C2E C3A C2C C2B -152(100) 2_655 . . 17_656 ? 
C2E C3A C2C C2B 35.6(2) 3_665 . . 17_656 ? 
C2D C3A C2C C2B 6(100) 3_665 . . 17_656 ? 
C2E C3A C2C C2B -35.6(2) . . . 17_656 ? 
C2D C3A C2C C2B -35.6(2) 2_655 . . 17_656 ? 
C2D C3A C2C C2B 35.6(2) . . . 17_656 ? 
C2C C3A C2C C2B -35.58(11) 3_665 . . 17_656 ? 
C2C C3A C2C C2B 35.57(11) 2_655 . . 17_656 ? 
C3 C3A C2C C2A -0.06(6) 16_556 . . 18_666 ? 
N2 C3A C2C C2A 179.99(12) . . . 18_666 ? 
C2E C3A C2C C2A -152(100) 2_655 . . 18_666 ? 
C2E C3A C2C C2A 35.6(2) 3_665 . . 18_666 ? 
C2D C3A C2C C2A 6(100) 3_665 . . 18_666 ? 
C2E C3A C2C C2A -35.6(2) . . . 18_666 ? 
C2D C3A C2C C2A -35.6(2) 2_655 . . 18_666 ? 
C2D C3A C2C C2A 35.6(2) . . . 18_666 ? 
C2C C3A C2C C2A -35.59(11) 3_665 . . 18_666 ? 
C2C C3A C2C C2A 35.56(11) 2_655 . . 18_666 ? 
C2B C3A C2C C2A -0.01(6) 17_656 . . 18_666 ? 
C3 C3A C2C C2 -0.05(6) 16_556 . . 16_556 ? 
N2 C3A C2C C2 179.99(13) . . . 16_556 ? 
C2E C3A C2C C2 -152(100) 2_655 . . 16_556 ? 
C2E C3A C2C C2 35.6(2) 3_665 . . 16_556 ? 
C2D C3A C2C C2 6(100) 3_665 . . 16_556 ? 
C2E C3A C2C C2 -35.6(2) . . . 16_556 ? 
C2D C3A C2C C2 -35.6(2) 2_655 . . 16_556 ? 
C2D C3A C2C C2 35.6(2) . . . 16_556 ? 
C2C C3A C2C C2 -35.58(11) 3_665 . . 16_556 ? 
C2C C3A C2C C2 35.56(11) 2_655 . . 16_556 ? 
C2B C3A C2C C2 -0.01(6) 17_656 . . 16_556 ? 
C3 C3A C2C Br1 -0.05(4) 16_556 . . . ? 
N2 C3A C2C Br1 180.000(3) . . . . ? 
C2E C3A C2C Br1 -152(100) 2_655 . . . ? 
C2E C3A C2C Br1 35.6(2) 3_665 . . . ? 
C2D C3A C2C Br1 6(100) 3_665 . . . ? 
C2E C3A C2C Br1 -35.6(2) . . . . ? 
C2D C3A C2C Br1 -35.6(2) 2_655 . . . ? 
C2D C3A C2C Br1 35.6(2) . . . . ? 
C2C C3A C2C Br1 -35.57(10) 3_665 . . . ? 
C2C C3A C2C Br1 35.57(10) 2_655 . . . ? 
C2B C3A C2C Br1 0.00(5) 17_656 . . . ? 
C3 C3A C2C Br1A -0.04(4) 16_556 . . 16_556 ? 
N2 C3A C2C Br1A 180.001(2) . . . 16_556 ? 
C2E C3A C2C Br1A -152(100) 2_655 . . 16_556 ? 
C2E C3A C2C Br1A 35.6(2) 3_665 . . 16_556 ? 
C2D C3A C2C Br1A 6(100) 3_665 . . 16_556 ? 
C2E C3A C2C Br1A -35.6(2) . . . 16_556 ? 
C2D C3A C2C Br1A -35.6(2) 2_655 . . 16_556 ? 
C2D C3A C2C Br1A 35.6(2) . . . 16_556 ? 
C2C C3A C2C Br1A -35.57(10) 3_665 . . 16_556 ? 
C2C C3A C2C Br1A 35.57(10) 2_655 . . 16_556 ? 
C2B C3A C2C Br1A 0.01(5) 17_656 . . 16_556 ? 
N2 C3A C2C C3 -179.95(8) . . . 16_556 ? 
C2E C3A C2C C3 -152(100) 2_655 . . 16_556 ? 
C2E C3A C2C C3 35.6(2) 3_665 . . 16_556 ? 
C2D C3A C2C C3 6(100) 3_665 . . 16_556 ? 
C2E C3A C2C C3 -35.5(2) . . . 16_556 ? 
C2D C3A C2C C3 -35.5(2) 2_655 . . 16_556 ? 
C2D C3A C2C C3 35.6(2) . . . 16_556 ? 
C2C C3A C2C C3 -35.53(8) 3_665 . . 16_556 ? 
C2C C3A C2C C3 35.62(9) 2_655 . . 16_556 ? 
C2B C3A C2C C3 0.05(12) 17_656 . . 16_556 ? 
C3 C3A C2C C2D 35.5(2) 16_556 . . 2_655 ? 
N2 C3A C2C C2D -144.4(2) . . . 2_655 ? 
C2E C3A C2C C2D -117(100) 2_655 . . 2_655 ? 
C2E C3A C2C C2D 71.1(3) 3_665 . . 2_655 ? 
C2D C3A C2C C2D 41(100) 3_665 . . 2_655 ? 
C2E C3A C2C C2D 0.0(3) . . . 2_655 ? 
C2D C3A C2C C2D 71.1(4) . . . 2_655 ? 
C2C C3A C2C C2D 0.0(3) 3_665 . . 2_655 ? 
C2C C3A C2C C2D 71.1(2) 2_655 . . 2_655 ? 
C2B C3A C2C C2D 35.6(2) 17_656 . . 2_655 ? 
C3 C3A C2C C2B 33.9(2) 16_556 . . 16_556 ? 
N2 C3A C2C C2B -146.0(2) . . . 16_556 ? 
C2E C3A C2C C2B -118(100) 2_655 . . 16_556 ? 
C2E C3A C2C C2B 69.6(3) 3_665 . . 16_556 ? 
C2D C3A C2C C2B 40(100) 3_665 . . 16_556 ? 
C2E C3A C2C C2B -1.6(3) . . . 16_556 ? 
C2D C3A C2C C2B -1.6(3) 2_655 . . 16_556 ? 
C2D C3A C2C C2B 69.6(3) . . . 16_556 ? 
C2C C3A C2C C2B -1.6(3) 3_665 . . 16_556 ? 
C2C C3A C2C C2B 69.56(19) 2_655 . . 16_556 ? 
C2B C3A C2C C2B 34.0(2) 17_656 . . 16_556 ? 
C3 C3A C2C C2A 33.9(2) 16_556 . . 17_656 ? 
N2 C3A C2C C2A -146.0(2) . . . 17_656 ? 
C2E C3A C2C C2A -118(100) 2_655 . . 17_656 ? 
C2E C3A C2C C2A 69.6(3) 3_665 . . 17_656 ? 
C2D C3A C2C C2A 40(100) 3_665 . . 17_656 ? 
C2E C3A C2C C2A -1.6(3) . . . 17_656 ? 
C2D C3A C2C C2A -1.6(3) 2_655 . . 17_656 ? 
C2D C3A C2C C2A 69.5(3) . . . 17_656 ? 
C2C C3A C2C C2A -1.6(3) 3_665 . . 17_656 ? 
C2C C3A C2C C2A 69.55(19) 2_655 . . 17_656 ? 
C2B C3A C2C C2A 34.0(2) 17_656 . . 17_656 ? 
C3 C3A C2D C2E 170(100) 16_556 . . 3_665 ? 
N2 C3A C2D C2E -10(100) . . . 3_665 ? 
C2E C3A C2D C2E 134(100) 2_655 . . 3_665 ? 
C2D C3A C2D C2E 134(100) 3_665 . . 3_665 ? 
C2E C3A C2D C2E -155(100) . . . 3_665 ? 
C2D C3A C2D C2E -155(100) 2_655 . . 3_665 ? 
C2C C3A C2D C2E 134(100) . . . 3_665 ? 
C2C C3A C2D C2E -155(100) 3_665 . . 3_665 ? 
C2C C3A C2D C2E 17(100) 2_655 . . 3_665 ? 
C2B C3A C2D C2E 136(100) 17_656 . . 3_665 ? 
C3 C3A C2D C2C 153(100) 16_556 . . 2_655 ? 
N2 C3A C2D C2C -27(100) . . . 2_655 ? 
C2E C3A C2D C2C 117(100) 2_655 . . 2_655 ? 
C2E C3A C2D C2C -17(100) 3_665 . . 2_655 ? 
C2D C3A C2D C2C 117(100) 3_665 . . 2_655 ? 
C2E C3A C2D C2C -172(100) . . . 2_655 ? 
C2D C3A C2D C2C -172(100) 2_655 . . 2_655 ? 
C2C C3A C2D C2C 117(100) . . . 2_655 ? 
C2C C3A C2D C2C -172(100) 3_665 . . 2_655 ? 
C2B C3A C2D C2C 119(100) 17_656 . . 2_655 ? 
C3 C3A C2D C2B 0.01(11) 16_556 . . 18_666 ? 
N2 C3A C2D C2B 180(100) . . . 18_666 ? 
C2E C3A C2D C2B -35.6(3) 2_655 . . 18_666 ? 
C2E C3A C2D C2B -170(100) 3_665 . . 18_666 ? 
C2D C3A C2D C2B -35.57(10) 3_665 . . 18_666 ? 
C2E C3A C2D C2B 35.6(2) . . . 18_666 ? 
C2D C3A C2D C2B 35.57(19) 2_655 . . 18_666 ? 
C2C C3A C2D C2B -35.6(3) . . . 18_666 ? 
C2C C3A C2D C2B 35.6(2) 3_665 . . 18_666 ? 
C2C C3A C2D C2B -153(100) 2_655 . . 18_666 ? 
C2B C3A C2D C2B -34.0(3) 17_656 . . 18_666 ? 
C3 C3A C2D C2A 0.00(11) 16_556 . . 16_556 ? 
N2 C3A C2D C2A 180(100) . . . 16_556 ? 
C2E C3A C2D C2A -35.6(3) 2_655 . . 16_556 ? 
C2E C3A C2D C2A -170(100) 3_665 . . 16_556 ? 
C2D C3A C2D C2A -35.58(10) 3_665 . . 16_556 ? 
C2E C3A C2D C2A 35.6(2) . . . 16_556 ? 
C2D C3A C2D C2A 35.56(19) 2_655 . . 16_556 ? 
C2C C3A C2D C2A -35.6(3) . . . 16_556 ? 
C2C C3A C2D C2A 35.6(2) 3_665 . . 16_556 ? 
C2C C3A C2D C2A -153(100) 2_655 . . 16_556 ? 
C2B C3A C2D C2A -34.0(3) 17_656 . . 16_556 ? 
C3 C3A C2D C2 0.01(11) 16_556 . . 17_656 ? 
N2 C3A C2D C2 180(100) . . . 17_656 ? 
C2E C3A C2D C2 -35.6(3) 2_655 . . 17_656 ? 
C2E C3A C2D C2 -170(100) 3_665 . . 17_656 ? 
C2D C3A C2D C2 -35.58(10) 3_665 . . 17_656 ? 
C2E C3A C2D C2 35.6(2) . . . 17_656 ? 
C2D C3A C2D C2 35.57(19) 2_655 . . 17_656 ? 
C2C C3A C2D C2 -35.6(3) . . . 17_656 ? 
C2C C3A C2D C2 35.6(2) 3_665 . . 17_656 ? 
C2C C3A C2D C2 -153(100) 2_655 . . 17_656 ? 
C2B C3A C2D C2 -34.0(3) 17_656 . . 17_656 ? 
C3 C3A C2D Br1 0.01(2) 16_556 . . . ? 
C2E C3A C2D Br1 -35.6(2) 2_655 . . . ? 
C2E C3A C2D Br1 -170(100) 3_665 . . . ? 
C2D C3A C2D Br1 -35.57(10) 3_665 . . . ? 
C2E C3A C2D Br1 35.6(2) . . . . ? 
C2D C3A C2D Br1 35.57(10) 2_655 . . . ? 
C2C C3A C2D Br1 -35.6(2) . . . . ? 
C2C C3A C2D Br1 35.6(2) 3_665 . . . ? 
C2C C3A C2D Br1 -153(100) 2_655 . . . ? 
C2B C3A C2D Br1 -34.0(2) 17_656 . . . ? 
C3 C3A C2D Br1A 0.01(2) 16_556 . . 16_556 ?  
C2E C3A C2D Br1A -35.6(2) 2_655 . . 16_556 ? 
C2E C3A C2D Br1A -170(100) 3_665 . . 16_556 ? 
C2D C3A C2D Br1A -35.57(10) 3_665 . . 16_556 ? 
C2E C3A C2D Br1A 35.6(2) . . . 16_556 ? 
C2D C3A C2D Br1A 35.57(10) 2_655 . . 16_556 ? 
C2C C3A C2D Br1A -35.6(2) . . . 16_556 ? 
C2C C3A C2D Br1A 35.6(2) 3_665 . . 16_556 ? 
C2C C3A C2D Br1A -153(100) 2_655 . . 16_556 ? 
C2B C3A C2D Br1A -34.0(2) 17_656 . . 16_556 ? 
N2 C3A C2D C3 179.99(4) . . . 16_556 ? 
C2E C3A C2D C3 -35.6(2) 2_655 . . 16_556 ? 
C2E C3A C2D C3 -170(100) 3_665 . . 16_556 ? 
C2D C3A C2D C3 -35.58(7) 3_665 . . 16_556 ? 
C2E C3A C2D C3 35.6(2) . . . 16_556 ? 
C2D C3A C2D C3 35.56(10) 2_655 . . 16_556 ? 
C2C C3A C2D C3 -35.6(2) . . . 16_556 ? 
C2C C3A C2D C3 35.6(2) 3_665 . . 16_556 ? 
C2C C3A C2D C3 -153(100) 2_655 . . 16_556 ? 
C2B C3A C2D C3 -34.0(2) 17_656 . . 16_556 ? 
C3 C3A C2D C2D 35.58(11) 16_556 . . 3_665 ? 
N2 C3A C2D C2D -144.43(10) . . . 3_665 ? 
C2E C3A C2D C2D 0.0(3) 2_655 . . 3_665 ? 
C2E C3A C2D C2D -134(100) 3_665 . . 3_665 ? 
C2E C3A C2D C2D 71.1(2) . . . 3_665 ? 
C2D C3A C2D C2D 71.1(2) 2_655 . . 3_665 ? 
C2C C3A C2D C2D 0.0(3) . . . 3_665 ? 
C2C C3A C2D C2D 71.1(2) 3_665 . . 3_665 ? 
C2C C3A C2D C2D -117(100) 2_655 . . 3_665 ? 
C2B C3A C2D C2D 1.6(3) 17_656 . . 3_665 ? 
C3 C3A C2D C2B 34.0(2) 16_556 . . 17_656 ? 
N2 C3A C2D C2B -146.0(2) . . . 17_656 ? 
C2E C3A C2D C2B -1.6(3) 2_655 . . 17_656 ? 
C2E C3A C2D C2B -136(100) 3_665 . . 17_656 ? 
C2D C3A C2D C2B -1.6(3) 3_665 . . 17_656 ? 
C2E C3A C2D C2B 69.6(3) . . . 17_656 ? 
C2D C3A C2D C2B 69.56(19) 2_655 . . 17_656 ? 
C2C C3A C2D C2B -1.6(3) . . . 17_656 ? 
C2C C3A C2D C2B 69.6(3) 3_665 . . 17_656 ? 
C2C C3A C2D C2B -119(100) 2_655 . . 17_656 ? 
C3 C3A C2D C2A 34.0(2) 16_556 . . 18_666 ? 
N2 C3A C2D C2A -146.0(2) . . . 18_666 ? 
C2E C3A C2D C2A -1.6(3) 2_655 . . 18_666 ? 
C2E C3A C2D C2A -136(100) 3_665 . . 18_666 ? 
C2D C3A C2D C2A -1.6(3) 3_665 . . 18_666 ? 
C2E C3A C2D C2A 69.6(3) . . . 18_666 ? 
C2D C3A C2D C2A 69.55(19) 2_655 . . 18_666 ? 
C2C C3A C2D C2A -1.6(3) . . . 18_666 ? 
C2C C3A C2D C2A 69.6(3) 3_665 . . 18_666 ? 
C2C C3A C2D C2A -119(100) 2_655 . . 18_666 ? 
C2B C3A C2D C2A 0.0(3) 17_656 . . 18_666 ? 
C3 C3A C2E C2D 3(100) 16_556 . . 2_655 ? 
N2 C3A C2E C2D -177(100) . . . 2_655 ? 
C2E C3A C2E C2D 38(100) 2_655 . . 2_655 ? 
C2E C3A C2E C2D -33(100) 3_665 . . 2_655 ? 
C2D C3A C2E C2D 38(100) 3_665 . . 2_655 ? 
C2D C3A C2E C2D -33(100) . . . 2_655 ? 
C2C C3A C2E C2D 38(100) . . . 2_655 ? 
C2C C3A C2E C2D 23(100) 3_665 . . 2_655 ? 
C2C C3A C2E C2D -33(100) 2_655 . . 2_655 ? 
C2B C3A C2E C2D 37(100) 17_656 . . 2_655 ? 
C3 C3A C2E C2C -21(100) 16_556 . . 3_665 ? 
N2 C3A C2E C2C 159(100) . . . 3_665 ? 
C2E C3A C2E C2C 15(100) 2_655 . . 3_665 ? 
C2E C3A C2E C2C -56(100) 3_665 . . 3_665 ? 
C2D C3A C2E C2C 15(100) 3_665 . . 3_665 ? 
C2D C3A C2E C2C -23(100) 2_655 . . 3_665 ? 
C2D C3A C2E C2C -56(100) . . . 3_665 ? 
C2C C3A C2E C2C 15(100) . . . 3_665 ? 
C2C C3A C2E C2C -56(100) 2_655 . . 3_665 ? 
C2B C3A C2E C2C 13(100) 17_656 . . 3_665 ? 
C3 C3A C2E C2B 0.05(14) 16_556 . . 16_556 ? 
N2 C3A C2E C2B -180(100) . . . 16_556 ? 
C2E C3A C2E C2B 35.59(13) 2_655 . . 16_556 ? 
C2E C3A C2E C2B -35.6(2) 3_665 . . 16_556 ? 
C2D C3A C2E C2B 35.6(3) 3_665 . . 16_556 ? 
C2D C3A C2E C2B -3(100) 2_655 . . 16_556 ? 
C2D C3A C2E C2B -35.6(2) . . . 16_556 ? 
C2C C3A C2E C2B 35.6(3) . . . 16_556 ? 
C2C C3A C2E C2B 21(100) 3_665 . . 16_556 ? 
C2C C3A C2E C2B -35.6(2) 2_655 . . 16_556 ? 
C2B C3A C2E C2B 34.0(3) 17_656 . . 16_556 ? 
C3 C3A C2E C2A 0.04(13) 16_556 . . 17_656 ? 
N2 C3A C2E C2A 180(100) . . . 17_656 ? 
C2E C3A C2E C2A 35.58(12) 2_655 . . 17_656 ? 
C2E C3A C2E C2A -35.6(2) 3_665 . . 17_656 ? 
C2D C3A C2E C2A 35.6(3) 3_665 . . 17_656 ? 
C2D C3A C2E C2A -3(100) 2_655 . . 17_656 ? 
C2D C3A C2E C2A -35.6(2) . . . 17_656 ? 
C2C C3A C2E C2A 35.6(3) . . . 17_656 ? 
C2C C3A C2E C2A 21(100) 3_665 . . 17_656 ? 
C2C C3A C2E C2A -35.6(2) 2_655 . . 17_656 ? 
C2B C3A C2E C2A 34.0(3) 17_656 . . 17_656 ? 
C3 C3A C2E C2 0.04(13) 16_556 . . 18_666 ? 
N2 C3A C2E C2 -180(100) . . . 18_666 ? 
C2E C3A C2E C2 35.58(12) 2_655 . . 18_666 ? 
C2E C3A C2E C2 -35.6(2) 3_665 . . 18_666 ? 
C2D C3A C2E C2 35.6(3) 3_665 . . 18_666 ? 
C2D C3A C2E C2 -3(100) 2_655 . . 18_666 ? 
C2D C3A C2E C2 -35.6(2) . . . 18_666 ? 
C2C C3A C2E C2 35.6(3) . . . 18_666 ? 
C2C C3A C2E C2 21(100) 3_665 . . 18_666 ? 
C2C C3A C2E C2 -35.6(2) 2_655 . . 18_666 ? 
C2B C3A C2E C2 34.0(3) 17_656 . . 18_666 ? 
C3 C3A C2E Br1 0.034(13) 16_556 . . . ? 
C2E C3A C2E Br1 35.57(10) 2_655 . . . ? 
C2E C3A C2E Br1 -35.57(10) 3_665 . . . ? 
C2D C3A C2E Br1 35.6(2) 3_665 . . . ? 
C2D C3A C2E Br1 -3(100) 2_655 . . . ? 
C2D C3A C2E Br1 -35.6(2) . . . . ? 
C2C C3A C2E Br1 35.6(2) . . . . ? 
C2C C3A C2E Br1 21(100) 3_665 . . . ? 
C2C C3A C2E Br1 -35.6(2) 2_655 . . . ? 
C2B C3A C2E Br1 34.0(2) 17_656 . . . ? 
C3 C3A C2E Br1A 0.034(13) 16_556 . . 16_556 ? 
C2E C3A C2E Br1A 35.57(10) 2_655 . . 16_556 ? 
C2E C3A C2E Br1A -35.57(10) 3_665 . . 16_556 ? 
C2D C3A C2E Br1A 35.6(2) 3_665 . . 16_556 ? 
C2D C3A C2E Br1A -3(100) 2_655 . . 16_556 ? 
C2D C3A C2E Br1A -35.6(2) . . . 16_556 ? 
C2C C3A C2E Br1A 35.6(2) . . . 16_556 ? 
C2C C3A C2E Br1A 21(100) 3_665 . . 16_556 ? 
C2C C3A C2E Br1A -35.6(2) 2_655 . . 16_556 ? 
C2B C3A C2E Br1A 34.0(2) 17_656 . . 16_556 ? 
N2 C3A C2E C3 179.97(3) . . . 16_556 ? 
C2E C3A C2E C3 35.54(9) 2_655 . . 16_556 ? 
C2E C3A C2E C3 -35.61(10) 3_665 . . 16_556 ? 
C2D C3A C2E C3 35.5(2) 3_665 . . 16_556 ? 
C2D C3A C2E C3 -3(100) 2_655 . . 16_556 ? 
C2D C3A C2E C3 -35.6(2) . . . 16_556 ? 
C2C C3A C2E C3 35.5(2) . . . 16_556 ? 
C2C C3A C2E C3 21(100) 3_665 . . 16_556 ? 
C2C C3A C2E C3 -35.6(2) 2_655 . . 16_556 ? 
C2B C3A C2E C3 33.9(2) 17_656 . . 16_556 ? 
C3 C3A C2E C2D -35.5(2) 16_556 . . 3_665 ? 
N2 C3A C2E C2D 144.4(2) . . . 3_665 ? 
C2E C3A C2E C2D 0.0(3) 2_655 . . 3_665 ? 
C2E C3A C2E C2D -71.1(2) 3_665 . . 3_665 ? 
C2D C3A C2E C2D -38(100) 2_655 . . 3_665 ? 
C2D C3A C2E C2D -71.1(4) . . . 3_665 ? 
C2C C3A C2E C2D 0.0(3) . . . 3_665 ? 
C2C C3A C2E C2D -15(100) 3_665 . . 3_665 ? 
C2C C3A C2E C2D -71.1(3) 2_655 . . 3_665 ? 
C2B C3A C2E C2D -1.6(3) 17_656 . . 3_665 ? 
C3 C3A C2E C2B -33.9(2) 16_556 . . 17_656 ? 
N2 C3A C2E C2B 146.0(2) . . . 17_656 ? 
C2E C3A C2E C2B 1.6(3) 2_655 . . 17_656 ? 
C2E C3A C2E C2B -69.56(19) 3_665 . . 17_656 ? 
C2D C3A C2E C2B 1.6(3) 3_665 . . 17_656 ? 
C2D C3A C2E C2B -37(100) 2_655 . . 17_656 ? 
C2D C3A C2E C2B -69.6(3) . . . 17_656 ? 
C2C C3A C2E C2B 1.6(3) . . . 17_656 ? 
C2C C3A C2E C2B -13(100) 3_665 . . 17_656 ? 
C2C C3A C2E C2B -69.6(3) 2_655 . . 17_656 ? 
C3 C3A C2E C2A -33.9(2) 16_556 . . 18_666 ? 
N2 C3A C2E C2A 146.0(2) . . . 18_666 ? 
C2E C3A C2E C2A 1.6(3) 2_655 . . 18_666 ? 
C2E C3A C2E C2A -69.55(19) 3_665 . . 18_666 ? 
C2D C3A C2E C2A 1.6(3) 3_665 . . 18_666 ? 
C2D C3A C2E C2A -37(100) 2_655 . . 18_666 ? 
C2D C3A C2E C2A -69.5(3) . . . 18_666 ? 
C2C C3A C2E C2A 1.6(3) . . . 18_666 ? 
C2C C3A C2E C2A -13(100) 3_665 . . 18_666 ? 
C2C C3A C2E C2A -69.5(3) 2_655 . . 18_666 ? 
C2B C3A C2E C2A 0.0(3) 17_656 . . 18_666 ? 
C3A N2 C4 C5 155(100) 16_556 . . 3_665 ? 
C3A N2 C4 C5 -25(100) . . . 3_665 ? 
C3 N2 C4 C5 155(100) . . . 3_665 ? 
C3 N2 C4 C5 -25(100) 16_556 . . 3_665 ? 
C6 N2 C4 C5 -115(100) . . . 3_665 ? 
C6 N2 C4 C5 -4(100) 2_655 . . 3_665 ? 
C6 N2 C4 C5 65(100) 3_665 . . 3_665 ? 
C5 N2 C4 C5 65(100) . . . 3_665 ? 
C5 N2 C4 C5 -115(100) 2_655 . . 3_665 ? 
C4 N2 C4 C5 -115(100) 3_665 . . 3_665 ? 
C3A N2 C4 C6 159(100) 16_556 . . 2_655 ? 
C3A N2 C4 C6 -21(100) . . . 2_655 ? 
C3 N2 C4 C6 159(100) . . . 2_655 ? 
C3 N2 C4 C6 -21(100) 16_556 . . 2_655 ? 
C6 N2 C4 C6 -111(100) . . . 2_655 ? 
C6 N2 C4 C6 69(100) 3_665 . . 2_655 ? 
C5 N2 C4 C6 4(100) 3_665 . . 2_655 ? 
C5 N2 C4 C6 69(100) . . . 2_655 ? 
C5 N2 C4 C6 -111(100) 2_655 . . 2_655 ? 
C4 N2 C4 C6 -111(100) 3_665 . . 2_655 ? 
C3A N2 C5 C4 -174.798(7) 16_556 . . 2_655 ? 
C3A N2 C5 C4 5.203(7) . . . 2_655 ? 
C3 N2 C5 C4 -174.797(7) . . . 2_655 ? 
C3 N2 C5 C4 5.204(7) 16_556 . . 2_655 ? 
C6 N2 C5 C4 95.203(7) . . . 2_655 ? 
C6 N2 C5 C4 -84.796(7) 2_655 . . 2_655 ? 
C6 N2 C5 C4 -19(6) 3_665 . . 2_655 ? 
C5 N2 C5 C4 -84.796(7) 3_665 . . 2_655 ? 
C5 N2 C5 C4 95.202(7) 2_655 . . 2_655 ? 
C4 N2 C5 C4 -84.797(7) . . . 2_655 ? 
C4 N2 C5 C4 95.202(7) 3_665 . . 2_655 ? 
C3A N2 C5 C6 -156(6) 16_556 . . 3_665 ? 
C3A N2 C5 C6 24(6) . . . 3_665 ? 
C3 N2 C5 C6 -156(6) . . . 3_665 ? 
C3 N2 C5 C6 24(6) 16_556 . . 3_665 ? 
C6 N2 C5 C6 114(6) . . . 3_665 ? 
C6 N2 C5 C6 -66(6) 2_655 . . 3_665 ? 
C5 N2 C5 C6 -66(6) 3_665 . . 3_665 ? 
C5 N2 C5 C6 114(6) 2_655 . . 3_665 ? 
C4 N2 C5 C6 -66(6) . . . 3_665 ? 
C4 N2 C5 C6 114(6) 3_665 . . 3_665 ? 
C3A N2 C6 C5 126(100) 16_556 . . 2_655 ? 
C3A N2 C6 C5 -54(100) . . . 2_655 ? 
C3 N2 C6 C5 126(100) . . . 2_655 ? 
C3 N2 C6 C5 -54(100) 16_556 . . 2_655 ? 
C6 N2 C6 C5 36(100) 2_655 . . 2_655 ? 
C6 N2 C6 C5 -144(100) 3_665 . . 2_655 ? 
C5 N2 C6 C5 36(100) 3_665 . . 2_655 ? 
C5 N2 C6 C5 -144(100) . . . 2_655 ? 
C4 N2 C6 C5 36(100) . . . 2_655 ? 
C4 N2 C6 C5 -43(100) 3_665 . . 2_655 ? 
C3A N2 C6 C4 170(100) 16_556 . . 3_665 ? 
C3A N2 C6 C4 -10(100) . . . 3_665 ? 
C3 N2 C6 C4 170(100) . . . 3_665 ? 
C3 N2 C6 C4 -10(100) 16_556 . . 3_665 ? 
C6 N2 C6 C4 80(100) 2_655 . . 3_665 ? 
C6 N2 C6 C4 -100(100) 3_665 . . 3_665 ? 
C5 N2 C6 C4 80(100) 3_665 . . 3_665 ? 
C5 N2 C6 C4 -100(100) . . . 3_665 ? 
C5 N2 C6 C4 43(100) 2_655 . . 3_665 ? 
C4 N2 C6 C4 80(100) . . . 3_665 ? 
C2A C2 Br1A Br1 -6(100) 3_665 . . 16_556 ? 
C2B C2 Br1A Br1 -3(100) 2_655 . . 16_556 ? 
C2C C2 Br1A Br1 -0.035(19) 16_556 . . 16_556 ? 
C2D C2 Br1A Br1 -0.039(19) 18_666 . . 16_556 ? 
C2E C2 Br1A Br1 0.01(3) 17_656 . . 16_556 ? 
C3 C2 Br1A Br1 -0.019(3) . . . 16_556 ? 
C3A C2 Br1A Br1 -0.018(4) 16_556 . . 16_556 ? 
C2B C2 Br1A Br1 33.32(19) . . . 16_556 ? 
C2A C2 Br1A Br1 33.32(19) 2_655 . . 16_556 ? 
C2D C2 Br1A Br1 32.45(18) 17_656 . . 16_556 ? 
C2B C2 Br1A C2A 3(100) 2_655 . . 3_665 ? 
C2C C2 Br1A C2A 6(100) 16_556 . . 3_665 ? 
C2D C2 Br1A C2A 6(100) 18_666 . . 3_665 ? 
C2E C2 Br1A C2A 7(100) 17_656 . . 3_665 ? 
Br1 C2 Br1A C2A 6(100) 16_556 . . 3_665 ? 
C3 C2 Br1A C2A 6(100) . . . 3_665 ? 
C3A C2 Br1A C2A 6(100) 16_556 . . 3_665 ? 
C2B C2 Br1A C2A 40(100) . . . 3_665 ? 
C2A C2 Br1A C2A 40(100) 2_655 . . 3_665 ? 
C2D C2 Br1A C2A 39(100) 17_656 . . 3_665 ? 
C2A C2 Br1A C2A -40(100) 3_665 . . 2_655 ? 
C2B C2 Br1A C2A -36(100) 2_655 . . 2_655 ? 
C2C C2 Br1A C2A -33.35(19) 16_556 . . 2_655 ? 
C2D C2 Br1A C2A -33.36(19) 18_666 . . 2_655 ? 
C2E C2 Br1A C2A -33.30(18) 17_656 . . 2_655 ? 
Br1 C2 Br1A C2A -33.32(19) 16_556 . . 2_655 ? 
C3 C2 Br1A C2A -33.34(19) . . . 2_655 ? 
C3A C2 Br1A C2A -33.33(19) 16_556 . . 2_655 ? 
C2B C2 Br1A C2A 0.0(2) . . . 2_655 ? 
C2D C2 Br1A C2A -0.9(2) 17_656 . . 2_655 ? 
C2A C2 Br1A C2 -40(100) 3_665 . . 3_665 ? 
C2B C2 Br1A C2 -36(100) 2_655 . . 3_665 ? 
C2C C2 Br1A C2 -33.35(6) 16_556 . . 3_665 ? 
C2D C2 Br1A C2 -33.36(6) 18_666 . . 3_665 ? 
C2E C2 Br1A C2 -33.31(7) 17_656 . . 3_665 ? 
Br1 C2 Br1A C2 -33.32(6) 16_556 . . 3_665 ? 
C3 C2 Br1A C2 -33.34(6) . . . 3_665 ? 
C3A C2 Br1A C2 -33.34(6) 16_556 . . 3_665 ? 
C2B C2 Br1A C2 0.0(2) . . . 3_665 ? 
C2A C2 Br1A C2 0.0(2) 2_655 . . 3_665 ? 
C2D C2 Br1A C2 -0.9(2) 17_656 . . 3_665 ? 
C2A C2 Br1A C2 27(100) 3_665 . . 2_655 ? 
C2B C2 Br1A C2 30(100) 2_655 . . 2_655 ? 
C2C C2 Br1A C2 33.32(5) 16_556 . . 2_655 ? 
C2D C2 Br1A C2 33.32(5) 18_666 . . 2_655 ? 
C2E C2 Br1A C2 33.37(4) 17_656 . . 2_655 ? 
Br1 C2 Br1A C2 33.36(6) 16_556 . . 2_655 ? 
C3 C2 Br1A C2 33.34(6) . . . 2_655 ? 
C3A C2 Br1A C2 33.34(6) 16_556 . . 2_655 ? 
C2B C2 Br1A C2 66.68(17) . . . 2_655 ? 
C2A C2 Br1A C2 66.67(17) 2_655 . . 2_655 ? 
C2D C2 Br1A C2 65.80(17) 17_656 . . 2_655 ? 
C2A C2 Br1A C2A 27(100) 3_665 . . . ? 
C2B C2 Br1A C2A 30(100) 2_655 . . . ? 
C2C C2 Br1A C2A 33.3(2) 16_556 . . . ? 
C2D C2 Br1A C2A 33.3(2) 18_666 . . . ? 
C2E C2 Br1A C2A 33.4(2) 17_656 . . . ? 
Br1 C2 Br1A C2A 33.35(19) 16_556 . . . ? 
C3 C2 Br1A C2A 33.34(19) . . . . ? 
C3A C2 Br1A C2A 33.34(19) 16_556 . . . ? 
C2B C2 Br1A C2A 66.7(3) . . . . ? 
C2A C2 Br1A C2A 66.7(4) 2_655 . . . ? 
C2D C2 Br1A C2A 65.8(3) 17_656 . . . ? 
C2A C2 Br1A C2B -40(100) 3_665 . . . ? 
C2B C2 Br1A C2B -36(100) 2_655 . . . ? 
C2C C2 Br1A C2B -33.35(19) 16_556 . . . ? 
C2D C2 Br1A C2B -33.36(19) 18_666 . . . ? 
C2E C2 Br1A C2B -33.30(18) 17_656 . . . ? 
Br1 C2 Br1A C2B -33.32(19) 16_556 . . . ? 
C3 C2 Br1A C2B -33.34(19) . . . . ? 
C3A C2 Br1A C2B -33.34(19) 16_556 . . . ? 
C2A C2 Br1A C2B 0.0(2) 2_655 . . . ? 
C2D C2 Br1A C2B -0.9(2) 17_656 . . . ? 
C2A C2 Br1A C2B -3(100) 3_665 . . 2_655 ? 
C2C C2 Br1A C2B 3(100) 16_556 . . 2_655 ? 
C2D C2 Br1A C2B 3(100) 18_666 . . 2_655 ? 
C2E C2 Br1A C2B 3(100) 17_656 . . 2_655 ? 
Br1 C2 Br1A C2B 3(100) 16_556 . . 2_655 ? 
C3 C2 Br1A C2B 3(100) . . . 2_655 ? 
C3A C2 Br1A C2B 3(100) 16_556 . . 2_655 ? 
C2B C2 Br1A C2B 36(100) . . . 2_655 ? 
C2A C2 Br1A C2B 36(100) 2_655 . . 2_655 ? 
C2D C2 Br1A C2B 36(100) 17_656 . . 2_655 ? 
C2A C2 Br1A C2B 27(100) 3_665 . . 3_665 ? 
C2B C2 Br1A C2B 30(100) 2_655 . . 3_665 ? 
C2C C2 Br1A C2B 33.3(2) 16_556 . . 3_665 ? 
C2D C2 Br1A C2B 33.3(2) 18_666 . . 3_665 ? 
C2E C2 Br1A C2B 33.4(2) 17_656 . . 3_665 ? 
Br1 C2 Br1A C2B 33.36(19) 16_556 . . 3_665 ? 
C3 C2 Br1A C2B 33.34(19) . . . 3_665 ? 
C3A C2 Br1A C2B 33.34(19) 16_556 . . 3_665 ? 
C2B C2 Br1A C2B 66.7(4) . . . 3_665 ? 
C2A C2 Br1A C2B 66.7(3) 2_655 . . 3_665 ? 
C2D C2 Br1A C2B 65.8(3) 17_656 . . 3_665 ? 
C2A C2 Br1A C2D -6(100) 3_665 . . 18_666 ? 
C2B C2 Br1A C2D -3(100) 2_655 . . 18_666 ? 
C2C C2 Br1A C2D 0.00(3) 16_556 . . 18_666 ? 
C2E C2 Br1A C2D 0.05(4) 17_656 . . 18_666 ? 
Br1 C2 Br1A C2D 0.04(2) 16_556 . . 18_666 ? 
C3 C2 Br1A C2D 0.02(2) . . . 18_666 ? 
C3A C2 Br1A C2D 0.02(2) 16_556 . . 18_666 ? 
C2B C2 Br1A C2D 33.36(19) . . . 18_666 ? 
C2A C2 Br1A C2D 33.36(19) 2_655 . . 18_666 ? 
C2D C2 Br1A C2D 32.5(2) 17_656 . . 18_666 ? 
C2A C2 Br1A C2D -39(100) 3_665 . . 17_656 ? 
C2B C2 Br1A C2D -36(100) 2_655 . . 17_656 ? 
C2C C2 Br1A C2D -32.48(18) 16_556 . . 17_656 ? 
C2D C2 Br1A C2D -32.49(19) 18_666 . . 17_656 ? 
C2E C2 Br1A C2D -32.43(18) 17_656 . . 17_656 ? 
Br1 C2 Br1A C2D -32.45(18) 16_556 . . 17_656 ? 
C3 C2 Br1A C2D -32.47(18) . . . 17_656 ? 
C3A C2 Br1A C2D -32.46(18) 16_556 . . 17_656 ? 
C2B C2 Br1A C2D 0.9(2) . . . 17_656 ? 
C2A C2 Br1A C2D 0.9(2) 2_655 . . 17_656 ? 
C2B C2A Br1A Br1 177(100) 3_665 . . 16_556 ? 
C2 C2A Br1A Br1 -179(100) 2_655 . . 16_556 ? 
C2D C2A Br1A Br1 0.0(4) 16_556 . . 16_556 ? 
C2C C2A Br1A Br1 0.1(4) 17_656 . . 16_556 ? 
C2E C2A Br1A Br1 0.0(4) 18_666 . . 16_556 ? 
C3 C2A Br1A Br1 0.005(4) . . . 16_556 ? 
C3A C2A Br1A Br1 0.005(4) 16_556 . . 16_556 ? 
C2A C2A Br1A Br1 33.34(6) 3_665 . . 16_556 ? 
C2B C2A Br1A Br1 33.34(19) 2_655 . . 16_556 ? 
C2D C2A Br1A Br1 32.47(18) 18_666 . . 16_556 ? 
C2B C2A Br1A C2 144(100) 3_665 . . . ? 
C2 C2A Br1A C2 148(100) 2_655 . . . ? 
C2D C2A Br1A C2 -33.3(5) 16_556 . . . ? 
C2C C2A Br1A C2 -33.3(5) 17_656 . . . ? 
C2E C2A Br1A C2 -33.3(5) 18_666 . . . ? 
Br1 C2A Br1A C2 -33.35(19) 16_556 . . . ? 
C3 C2A Br1A C2 -33.34(19) . . . . ? 
C3A C2A Br1A C2 -33.34(19) 16_556 . . . ? 
C2A C2A Br1A C2 0.0(2) 3_665 . . . ? 
C2B C2A Br1A C2 0.0(2) 2_655 . . . ? 
C2D C2A Br1A C2 -0.9(2) 18_666 . . . ? 
C2B C2A Br1A C2A 144(100) 3_665 . . 3_665 ? 
C2 C2A Br1A C2A 148(100) 2_655 . . 3_665 ? 
C2D C2A Br1A C2A -33.3(4) 16_556 . . 3_665 ? 
C2C C2A Br1A C2A -33.3(4) 17_656 . . 3_665 ? 
C2E C2A Br1A C2A -33.3(4) 18_666 . . 3_665 ? 
Br1 C2A Br1A C2A -33.34(6) 16_556 . . 3_665 ? 
C3 C2A Br1A C2A -33.34(6) . . . 3_665 ? 
C3A C2A Br1A C2A -33.34(6) 16_556 . . 3_665 ? 
C2B C2A Br1A C2A 0.0(2) 2_655 . . 3_665 ? 
C2D C2A Br1A C2A -0.9(2) 18_666 . . 3_665 ? 
C2B C2A Br1A C2A -149(100) 3_665 . . 2_655 ? 
C2 C2A Br1A C2A -145(100) 2_655 . . 2_655 ? 
C2D C2A Br1A C2A 33.3(4) 16_556 . . 2_655 ? 
C2C C2A Br1A C2A 33.4(4) 17_656 . . 2_655 ? 
C2E C2A Br1A C2A 33.4(4) 18_666 . . 2_655 ? 
Br1 C2A Br1A C2A 33.33(6) 16_556 . . 2_655 ? 
C3 C2A Br1A C2A 33.34(6) . . . 2_655 ? 
C3A C2A Br1A C2A 33.34(6) 16_556 . . 2_655 ? 
C2A C2A Br1A C2A 66.68(12) 3_665 . . 2_655 ? 
C2B C2A Br1A C2A 66.68(17) 2_655 . . 2_655 ? 
C2D C2A Br1A C2A 65.81(17) 18_666 . . 2_655 ? 
C2B C2A Br1A C2 -149(100) 3_665 . . 3_665 ? 
C2 C2A Br1A C2 -145(100) 2_655 . . 3_665 ? 
C2D C2A Br1A C2 33.3(4) 16_556 . . 3_665 ? 
C2C C2A Br1A C2 33.4(4) 17_656 . . 3_665 ? 
C2E C2A Br1A C2 33.4(4) 18_666 . . 3_665 ? 
Br1 C2A Br1A C2 33.34(19) 16_556 . . 3_665 ? 
C3 C2A Br1A C2 33.34(19) . . . 3_665 ? 
C3A C2A Br1A C2 33.34(19) 16_556 . . 3_665 ? 
C2A C2A Br1A C2 66.68(17) 3_665 . . 3_665 ? 
C2B C2A Br1A C2 66.7(3) 2_655 . . 3_665 ? 
C2D C2A Br1A C2 65.8(3) 18_666 . . 3_665 ? 
C2B C2A Br1A C2 -4(100) 3_665 . . 2_655 ? 
C2D C2A Br1A C2 179(100) 16_556 . . 2_655 ? 
C2C C2A Br1A C2 179(100) 17_656 . . 2_655 ? 
C2E C2A Br1A C2 179(100) 18_666 . . 2_655 ? 
Br1 C2A Br1A C2 179(100) 16_556 . . 2_655 ? 
C3 C2A Br1A C2 179(100) . . . 2_655 ? 
C3A C2A Br1A C2 179(100) 16_556 . . 2_655 ? 
C2A C2A Br1A C2 -148(100) 3_665 . . 2_655 ? 
C2B C2A Br1A C2 -148(100) 2_655 . . 2_655 ? 
C2D C2A Br1A C2 -149(100) 18_666 . . 2_655 ? 
C2B C2A Br1A C2B -149(100) 3_665 . . . ? 
C2 C2A Br1A C2B -145(100) 2_655 . . . ? 
C2D C2A Br1A C2B 33.3(4) 16_556 . . . ? 
C2C C2A Br1A C2B 33.4(4) 17_656 . . . ? 
C2E C2A Br1A C2B 33.4(4) 18_666 . . . ? 
Br1 C2A Br1A C2B 33.33(19) 16_556 . . . ? 
C3 C2A Br1A C2B 33.34(19) . . . . ? 
C3A C2A Br1A C2B 33.34(19) 16_556 . . . ? 
C2A C2A Br1A C2B 66.68(17) 3_665 . . . ? 
C2B C2A Br1A C2B 66.7(4) 2_655 . . . ? 
C2D C2A Br1A C2B 65.8(3) 18_666 . . . ? 
C2B C2A Br1A C2B 144(100) 3_665 . . 2_655 ? 
C2 C2A Br1A C2B 148(100) 2_655 . . 2_655 ? 
C2D C2A Br1A C2B -33.3(5) 16_556 . . 2_655 ? 
C2C C2A Br1A C2B -33.3(5) 17_656 . . 2_655 ? 
C2E C2A Br1A C2B -33.3(5) 18_666 . . 2_655 ? 
Br1 C2A Br1A C2B -33.34(19) 16_556 . . 2_655 ? 
C3 C2A Br1A C2B -33.34(19) . . . 2_655 ? 
C3A C2A Br1A C2B -33.34(19) 16_556 . . 2_655 ? 
C2A C2A Br1A C2B 0.0(2) 3_665 . . 2_655 ? 
C2D C2A Br1A C2B -0.9(2) 18_666 . . 2_655 ? 
C2 C2A Br1A C2B 4(100) 2_655 . . 3_665 ? 
C2D C2A Br1A C2B -177(100) 16_556 . . 3_665 ? 
C2C C2A Br1A C2B -177(100) 17_656 . . 3_665 ? 
C2E C2A Br1A C2B -177(100) 18_666 . . 3_665 ? 
Br1 C2A Br1A C2B -177(100) 16_556 . . 3_665 ? 
C3 C2A Br1A C2B -177(100) . . . 3_665 ? 
C3A C2A Br1A C2B -177(100) 16_556 . . 3_665 ? 
C2A C2A Br1A C2B -144(100) 3_665 . . 3_665 ? 
C2B C2A Br1A C2B -144(100) 2_655 . . 3_665 ? 
C2D C2A Br1A C2B -145(100) 18_666 . . 3_665 ? 
C2B C2A Br1A C2D 145(100) 3_665 . . 18_666 ? 
C2 C2A Br1A C2D 149(100) 2_655 . . 18_666 ? 
C2D C2A Br1A C2D -32.5(5) 16_556 . . 18_666 ? 
C2C C2A Br1A C2D -32.4(5) 17_656 . . 18_666 ? 
C2E C2A Br1A C2D -32.4(5) 18_666 . . 18_666 ? 
Br1 C2A Br1A C2D -32.47(19) 16_556 . . 18_666 ? 
C3 C2A Br1A C2D -32.47(18) . . . 18_666 ? 
C3A C2A Br1A C2D -32.47(18) 16_556 . . 18_666 ? 
C2A C2A Br1A C2D 0.9(2) 3_665 . . 18_666 ? 
C2B C2A Br1A C2D 0.9(2) 2_655 . . 18_666 ? 
C2B C2A Br1A C2D -150(100) 3_665 . . 17_656 ? 
C2 C2A Br1A C2D -146(100) 2_655 . . 17_656 ? 
C2D C2A Br1A C2D 32.5(3) 16_556 . . 17_656 ? 
C2C C2A Br1A C2D 32.5(4) 17_656 . . 17_656 ? 
C2E C2A Br1A C2D 32.5(4) 18_666 . . 17_656 ? 
Br1 C2A Br1A C2D 32.46(18) 16_556 . . 17_656 ? 
C3 C2A Br1A C2D 32.47(18) . . . 17_656 ? 
C3A C2A Br1A C2D 32.47(18) 16_556 . . 17_656 ? 
C2A C2A Br1A C2D 65.81(17) 3_665 . . 17_656 ? 
C2B C2A Br1A C2D 65.8(3) 2_655 . . 17_656 ? 
C2D C2A Br1A C2D 64.9(4) 18_666 . . 17_656 ? 
C2A C2B Br1A Br1 13(100) 2_655 . . 16_556 ? 
C2 C2B Br1A Br1 174(100) 3_665 . . 16_556 ? 
C2D C2B Br1A Br1 0.0(4) 17_656 . . 16_556 ? 
C2E C2B Br1A Br1 0.0(4) 16_556 . . 16_556 ? 
C2C C2B Br1A Br1 0.0(4) 18_666 . . 16_556 ? 
C3 C2B Br1A Br1 0.014(4) . . . 16_556 ? 
C3A C2B Br1A Br1 0.013(4) 16_556 . . 16_556 ? 
C2B C2B Br1A Br1 -33.32(6) 2_655 . . 16_556 ? 
C2A C2B Br1A Br1 -33.32(19) 3_665 . . 16_556 ? 
C2D C2B Br1A Br1 -32.45(18) 18_666 . . 16_556 ? 
C2A C2B Br1A C2 47(100) 2_655 . . . ? 
C2 C2B Br1A C2 -153(100) 3_665 . . . ? 
C2D C2B Br1A C2 33.4(5) 17_656 . . . ? 
C2E C2B Br1A C2 33.3(5) 16_556 . . . ? 
C2C C2B Br1A C2 33.3(5) 18_666 . . . ? 
Br1 C2B Br1A C2 33.33(19) 16_556 . . . ? 
C3 C2B Br1A C2 33.34(19) . . . . ? 
C3A C2B Br1A C2 33.34(19) 16_556 . . . ? 
C2B C2B Br1A C2 0.0(2) 2_655 . . . ? 
C2A C2B Br1A C2 0.0(2) 3_665 . . . ? 
C2D C2B Br1A C2 0.9(2) 18_666 . . . ? 
C2A C2B Br1A C2A 47(100) 2_655 . . 3_665 ? 
C2 C2B Br1A C2A -153(100) 3_665 . . 3_665 ? 
C2D C2B Br1A C2A 33.4(5) 17_656 . . 3_665 ? 
C2E C2B Br1A C2A 33.3(5) 16_556 . . 3_665 ? 
C2C C2B Br1A C2A 33.3(5) 18_666 . . 3_665 ? 
Br1 C2B Br1A C2A 33.32(19) 16_556 . . 3_665 ? 
C3 C2B Br1A C2A 33.34(19) . . . 3_665 ? 
C3A C2B Br1A C2A 33.34(19) 16_556 . . 3_665 ? 
C2B C2B Br1A C2A 0.0(2) 2_655 . . 3_665 ? 
C2D C2B Br1A C2A 0.9(2) 18_666 . . 3_665 ? 
C2 C2B Br1A C2A 161(100) 3_665 . . 2_655 ? 
C2D C2B Br1A C2A -13(100) 17_656 . . 2_655 ? 
C2E C2B Br1A C2A -13(100) 16_556 . . 2_655 ? 
C2C C2B Br1A C2A -13(100) 18_666 . . 2_655 ? 
Br1 C2B Br1A C2A -13(100) 16_556 . . 2_655 ? 
C3 C2B Br1A C2A -13(100) . . . 2_655 ? 
C3A C2B Br1A C2A -13(100) 16_556 . . 2_655 ? 
C2B C2B Br1A C2A -47(100) 2_655 . . 2_655 ? 
C2A C2B Br1A C2A -47(100) 3_665 . . 2_655 ? 
C2D C2B Br1A C2A -46(100) 18_666 . . 2_655 ? 
C2A C2B Br1A C2 -161(100) 2_655 . . 3_665 ? 
C2D C2B Br1A C2 -174(100) 17_656 . . 3_665 ? 
C2E C2B Br1A C2 -174(100) 16_556 . . 3_665 ? 
C2C C2B Br1A C2 -174(100) 18_666 . . 3_665 ? 
Br1 C2B Br1A C2 -174(100) 16_556 . . 3_665 ? 
C3 C2B Br1A C2 -174(100) . . . 3_665 ? 
C3A C2B Br1A C2 -174(100) 16_556 . . 3_665 ? 
C2B C2B Br1A C2 153(100) 2_655 . . 3_665 ? 
C2A C2B Br1A C2 153(100) 3_665 . . 3_665 ? 
C2D C2B Br1A C2 153(100) 18_666 . . 3_665 ? 
C2A C2B Br1A C2 -20(100) 2_655 . . 2_655 ? 
C2 C2B Br1A C2 141(100) 3_665 . . 2_655 ? 
C2D C2B Br1A C2 -33.3(4) 17_656 . . 2_655 ? 
C2E C2B Br1A C2 -33.4(4) 16_556 . . 2_655 ? 
C2C C2B Br1A C2 -33.4(4) 18_666 . . 2_655 ? 
Br1 C2B Br1A C2 -33.36(19) 16_556 . . 2_655 ? 
C3 C2B Br1A C2 -33.34(19) . . . 2_655 ? 
C3A C2B Br1A C2 -33.34(19) 16_556 . . 2_655 ? 
C2B C2B Br1A C2 -66.68(17) 2_655 . . 2_655 ? 
C2A C2B Br1A C2 -66.7(3) 3_665 . . 2_655 ? 
C2D C2B Br1A C2 -65.8(3) 18_666 . . 2_655 ? 
C2A C2B Br1A C2A -20(100) 2_655 . . . ? 
C2 C2B Br1A C2A 141(100) 3_665 . . . ? 
C2D C2B Br1A C2A -33.3(4) 17_656 . . . ? 
C2E C2B Br1A C2A -33.4(4) 16_556 . . . ? 
C2C C2B Br1A C2A -33.4(4) 18_666 . . . ? 
Br1 C2B Br1A C2A -33.35(19) 16_556 . . . ? 
C3 C2B Br1A C2A -33.34(19) . . . . ? 
C3A C2B Br1A C2A -33.34(19) 16_556 . . . ? 
C2B C2B Br1A C2A -66.67(17) 2_655 . . . ? 
C2A C2B Br1A C2A -66.7(4) 3_665 . . . ? 
C2D C2B Br1A C2A -65.8(3) 18_666 . . . ? 
C2A C2B Br1A C2B 47(100) 2_655 . . 2_655 ? 
C2 C2B Br1A C2B -153(100) 3_665 . . 2_655 ? 
C2D C2B Br1A C2B 33.4(4) 17_656 . . 2_655 ? 
C2E C2B Br1A C2B 33.3(4) 16_556 . . 2_655 ? 
C2C C2B Br1A C2B 33.3(3) 18_666 . . 2_655 ? 
Br1 C2B Br1A C2B 33.32(6) 16_556 . . 2_655 ? 
C3 C2B Br1A C2B 33.34(6) . . . 2_655 ? 
C3A C2B Br1A C2B 33.34(6) 16_556 . . 2_655 ? 
C2A C2B Br1A C2B 0.0(2) 3_665 . . 2_655 ? 
C2D C2B Br1A C2B 0.9(2) 18_666 . . 2_655 ? 
C2A C2B Br1A C2B -20(100) 2_655 . . 3_665 ? 
C2 C2B Br1A C2B 141(100) 3_665 . . 3_665 ? 
C2D C2B Br1A C2B -33.3(4) 17_656 . . 3_665 ? 
C2E C2B Br1A C2B -33.4(4) 16_556 . . 3_665 ? 
C2C C2B Br1A C2B -33.4(4) 18_666 . . 3_665 ? 
Br1 C2B Br1A C2B -33.35(6) 16_556 . . 3_665 ? 
C3 C2B Br1A C2B -33.34(6) . . . 3_665 ? 
C3A C2B Br1A C2B -33.34(6) 16_556 . . 3_665 ? 
C2B C2B Br1A C2B -66.68(12) 2_655 . . 3_665 ? 
C2A C2B Br1A C2B -66.67(17) 3_665 . . 3_665 ? 
C2D C2B Br1A C2B -65.81(17) 18_666 . . 3_665 ? 
C2A C2B Br1A C2D 46(100) 2_655 . . 18_666 ? 
C2 C2B Br1A C2D -153(100) 3_665 . . 18_666 ? 
C2D C2B Br1A C2D 32.5(5) 17_656 . . 18_666 ? 
C2E C2B Br1A C2D 32.4(5) 16_556 . . 18_666 ? 
C2C C2B Br1A C2D 32.4(5) 18_666 . . 18_666 ? 
Br1 C2B Br1A C2D 32.45(19) 16_556 . . 18_666 ? 
C3 C2B Br1A C2D 32.47(18) . . . 18_666 ? 
C3A C2B Br1A C2D 32.47(18) 16_556 . . 18_666 ? 
C2B C2B Br1A C2D -0.9(2) 2_655 . . 18_666 ? 
C2A C2B Br1A C2D -0.9(2) 3_665 . . 18_666 ? 
C2A C2B Br1A C2D 13(100) 2_655 . . 17_656 ? 
C2 C2B Br1A C2D 174(100) 3_665 . . 17_656 ? 
C2E C2B Br1A C2D -0.1(4) 16_556 . . 17_656 ? 
C2C C2B Br1A C2D -0.1(4) 18_666 . . 17_656 ? 
Br1 C2B Br1A C2D 0.0(4) 16_556 . . 17_656 ? 
C3 C2B Br1A C2D 0.0(4) . . . 17_656 ? 
C3A C2B Br1A C2D 0.0(4) 16_556 . . 17_656 ? 
C2B C2B Br1A C2D -33.4(4) 2_655 . . 17_656 ? 
C2A C2B Br1A C2D -33.4(5) 3_665 . . 17_656 ? 
C2D C2B Br1A C2D -32.5(5) 18_666 . . 17_656 ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              30.40 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    3.053 
_refine_diff_density_min   -2.540 
_refine_diff_density_rms    0.279 

# start Validation Reply Form
_vrf_PLAT082_Br_383K 
;
PROBLEM: High R1 Value ..................................       0.34 Report
RESPONSE: The thermal vibrations of all atoms are intense and the data quality 
is not good at 383K.
;
_vrf_PLAT084_Br_383K 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.57 Report
RESPONSE: The thermal vibrations of all atoms are intense and the data quality 
is not good at 383K. High R1 value results in the high wR2 value.
;
_vrf_PLAT043_Br_383K 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      34.28 Check 
RESPONSE: Owing to the atoms are in a disordered state at 383K, no hydrogen 
atoms are added. No hydrogen atoms cause the deviation of the calculated value 
from the reported value.
;
_vrf_PLAT088_Br_383K 
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.63 Note  
RESPONSE: The thermal vibrations of all atoms are intense and the data quality 
is not good at 383K.
;
# end Validation Reply Form