#------------------------------------------------------------------------------
#$Date: 2019-12-14 01:36:13 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003441
loop_
_publ_author_name
'He, Lei'
'Zhou, Lin'
'Shi, Ping-Ping'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 One-Dimensional Cadmium Thiocyanate Perovskite Ferroelastics Tuned by
 Halogen Substitution
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04232
_journal_year                    2019
_chemical_formula_sum            'C10 H17 Br Cd N4 S3'
_chemical_formula_weight         481.77
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8431(14)
_cell_length_b                   9.8431(14)
_cell_length_c                   10.8128(13)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.04
_cell_volume                     907.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3933
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.053
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         495
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.4592
_refine_ls_R_factor_gt           0.3351
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5509
_refine_ls_wR_factor_ref         0.5691
_reflns_number_gt                205
_reflns_number_total             495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b04232_si_009.cif
_cod_data_source_block           Br_383K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        907.3(3)
_cod_database_code               4003441
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'
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
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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
