#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/96/4119629.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_4119629
loop_
_publ_author_name
'Julien Lieffrig'
'Olivier Jeannin'
'Marc Fourmigué'
_publ_section_title
;
 Expanded Halogen-Bonded Anion Organic Networks with Star-Shaped
 Iodoethynyl-Substituted Molecules: From Corrugated 2D Hexagonal Lattices
 to Pyrite-Type 2-Fold Interpenetrated Cubic Lattices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6200
_journal_page_last               6210
_journal_paper_doi               10.1021/ja400740v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '    C18 H15 S, 2(C12 F3 I3), Br '
_chemical_formula_sum            'C42 H15 Br F6 I6 S'
_chemical_formula_weight         1506.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.115(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7331(6)
_cell_length_b                   15.2250(10)
_cell_length_c                   25.0661(16)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.68
_cell_volume                     4443.2(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (ALtomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32630
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.196
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0166P)²+11.4009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                4505
_reflns_number_total             5054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400740v_si_001_12.cif
_cod_data_source_block           1-1-Ph3SBr
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_formula_sum        '    C42 H15 Br F6 I6 S'
_cod_database_code               4119629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1357(2) 0.43786(18) 0.06715(11) 0.0233(6) Uani 1 1 d . . .
C2 C 0.1977(2) 0.40320(19) 0.02782(12) 0.0246(6) Uani 1 1 d . . .
C3 C 0.1474(2) 0.36122(18) -0.01835(11) 0.0242(6) Uani 1 1 d . . .
C4 C 0.0278(2) 0.35342(19) -0.02426(11) 0.0248(6) Uani 1 1 d . . .
C5 C -0.0405(2) 0.38435(18) 0.01342(11) 0.0239(6) Uani 1 1 d . . .
C6 C 0.0178(2) 0.42606(18) 0.05853(11) 0.0240(6) Uani 1 1 d . . .
C7 C 0.1914(2) 0.4884(2) 0.11120(12) 0.0291(6) Uani 1 1 d . . .
C8 C 0.2386(3) 0.5361(2) 0.14417(13) 0.0324(7) Uani 1 1 d . . .
C9 C 0.2151(3) 0.3299(2) -0.05835(12) 0.0278(6) Uani 1 1 d . . .
C10 C 0.2711(3) 0.3055(2) -0.09195(12) 0.0302(7) Uani 1 1 d . . .
C11 C -0.1630(3) 0.37653(19) 0.00562(12) 0.0268(6) Uani 1 1 d . . .
C12 C -0.2651(2) 0.37273(19) -0.00212(12) 0.0279(6) Uani 1 1 d . . .
F1 F 0.31200(13) 0.41292(12) 0.03453(7) 0.0329(4) Uani 1 1 d . . .
F2 F -0.02371(15) 0.31518(12) -0.06882(7) 0.0333(4) Uani 1 1 d . . .
F3 F -0.04541(14) 0.45831(12) 0.09507(7) 0.0335(4) Uani 1 1 d . . .
S1A S 0.07356(12) 0.18078(10) 0.78250(6) 0.0280(3) Uani 0.50 1 d P . .
Br1 Br 0.5000 0.78149(3) 0.2500 0.02627(9) Uani 1 2 d S . .
I1 I 0.327132(18) 0.625619(15) 0.192103(9) 0.03878(7) Uani 1 1 d . . .
I2 I 0.362300(16) 0.268904(13) -0.151920(8) 0.02796(6) Uani 1 1 d . . .
I3 I -0.435591(16) 0.367120(14) -0.016880(10) 0.03737(7) Uani 1 1 d . . .
C1A C -0.0443(3) 0.1314(3) 0.8062(2) 0.0279(9) Uani 0.50 1 d PG A 1
C2A C -0.0172(3) 0.0722(3) 0.8481(2) 0.0400(13) Uani 0.50 1 d PG A 1
H2A H 0.0591 0.0627 0.8618 0.048 Uiso 0.50 1 calc PR A 1
C3A C -0.1042(4) 0.0273(3) 0.86948(19) 0.0407(15) Uani 0.50 1 d PG A 1
H3A H -0.0861 -0.0123 0.8975 0.049 Uiso 0.50 1 calc PR A 1
C4A C -0.2182(4) 0.0415(4) 0.8490(2) 0.0479(16) Uani 0.50 1 d PG A 1
H4A H -0.2764 0.0114 0.8633 0.058 Uiso 0.50 1 calc PR A 1
C5A C -0.2453(3) 0.1007(4) 0.8071(3) 0.064(2) Uani 0.50 1 d PG A 1
H5A H -0.3216 0.1102 0.7933 0.077 Uiso 0.50 1 calc PR A 1
C6A C -0.1583(4) 0.1456(3) 0.7857(2) 0.0456(15) Uani 0.50 1 d PG . 1
H6A H -0.1764 0.1851 0.7577 0.055 Uiso 0.50 1 calc PR A 1
C1B C -0.0972(4) 0.1240(3) 0.77629(15) 0.0279(9) Uani 0.50 1 d PG . 2
C2B C -0.0111(3) 0.0819(3) 0.80993(19) 0.0400(13) Uani 0.50 1 d PG A 2
H2B H 0.0634 0.0802 0.8009 0.048 Uiso 0.50 1 calc PR . 2
C3B C -0.0363(4) 0.0424(4) 0.85707(18) 0.0407(15) Uani 0.50 1 d PG A 2
H3B H 0.0214 0.0143 0.8796 0.049 Uiso 0.50 1 calc PR . 2
C4B C -0.1476(5) 0.0450(4) 0.8706(2) 0.0479(16) Uani 0.50 1 d PG A 2
H4B H -0.1645 0.0185 0.9021 0.058 Uiso 0.50 1 calc PR . 2
C5B C -0.2338(3) 0.0871(4) 0.8369(3) 0.064(2) Uani 0.50 1 d PG A 2
H5B H -0.3083 0.0888 0.8460 0.077 Uiso 0.50 1 calc PR . 2
C6B C -0.2086(4) 0.1266(4) 0.7898(2) 0.0456(15) Uani 0.50 1 d PG A 2
H6B H -0.2662 0.1547 0.7673 0.055 Uiso 0.50 1 calc PR . 2
C1C C -0.0265(4) 0.2863(3) 0.73995(16) 0.0263(14) Uani 0.50 1 d PG A 3
C2C C 0.0049(5) 0.3069(3) 0.79379(15) 0.0369(18) Uani 0.50 1 d PG A 3
H2C H 0.0078 0.2630 0.8198 0.044 Uiso 0.50 1 calc PR A 3
C3C C 0.0321(6) 0.3930(3) 0.80881(18) 0.044(2) Uani 0.50 1 d PG A 3
H3C H 0.0531 0.4067 0.8448 0.053 Uiso 0.50 1 calc PR A 3
C4C C 0.0278(8) 0.4585(3) 0.7700(2) 0.040(2) Uani 0.50 1 d PG A 3
H4C H 0.0460 0.5161 0.7801 0.049 Uiso 0.50 1 calc PR A 3
C5C C -0.0036(8) 0.4379(3) 0.7162(2) 0.036(2) Uani 0.50 1 d PG A 3
H5C H -0.0064 0.4817 0.6902 0.043 Uiso 0.50 1 calc PR A 3
C6C C -0.0307(5) 0.3518(3) 0.70113(15) 0.034(2) Uani 0.50 1 d PG A 3
H6C H -0.0518 0.3380 0.6651 0.040 Uiso 0.50 1 calc PR A 3
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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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
C6 C1 C2 115.9(3) . .
C6 C1 C7 122.7(3) . .
C2 C1 C7 121.2(3) . .
F1 C2 C3 118.1(3) . .
F1 C2 C1 118.0(3) . .
C3 C2 C1 123.8(3) . .
C2 C3 C4 116.4(3) . .
C2 C3 C9 121.4(3) . .
C4 C3 C9 122.2(3) . .
F2 C4 C5 118.4(2) . .
F2 C4 C3 118.0(3) . .
C5 C4 C3 123.6(3) . .
C4 C5 C6 115.8(2) . .
C4 C5 C11 122.1(3) . .
C6 C5 C11 122.0(3) . .
F3 C6 C1 118.2(3) . .
F3 C6 C5 117.5(2) . .
C1 C6 C5 124.3(3) . .
C8 C7 C1 173.8(3) . .
C7 C8 I1 172.4(3) . .
C10 C9 C3 178.8(3) . .
C9 C10 I2 176.9(3) . .
C12 C11 C5 177.5(3) . .
C11 C12 I3 178.6(3) . .
C1A S1A C1B 106.7(2) . 2_556
C1A S1A C1C 105.7(2) . 2_556
C1B S1A C1C 104.8(2) 2_556 2_556
C1A S1A C2B 25.39(18) . .
C1B S1A C2B 93.2(3) 2_556 .
C1C S1A C2B 130.8(2) 2_556 .
C1A S1A C6A 129.0(5) . 2_556
C1B S1A C6A 22.3(3) 2_556 2_556
C1C S1A C6A 97.5(5) 2_556 2_556
C2B S1A C6A 112.9(4) . 2_556
C1A S1A C1B 24.17(19) . .
C1B S1A C1B 89.1(2) 2_556 .
C1C S1A C1B 95.1(2) 2_556 .
C2B S1A C1B 38.84(8) . .
C6A S1A C1B 111.0(4) 2_556 .
C1A S1A C1C 94.8(2) . .
C1B S1A C1C 94.8(2) 2_556 .
C1C S1A C1C 18.2(2) 2_556 .
C2B S1A C1C 117.85(18) . .
C6A S1A C1C 93.9(4) 2_556 .
C1B S1A C1C 79.78(17) . .
C1A S1A S1A 70.91(17) . 2_556
C1B S1A S1A 64.85(18) 2_556 2_556
C1C S1A S1A 65.35(14) 2_556 2_556
C2B S1A S1A 82.92(14) . 2_556
C6A S1A S1A 79.1(4) 2_556 2_556
C1B S1A S1A 47.22(10) . 2_556
C1C S1A S1A 47.26(10) . 2_556
C2A C1A C6A 120.0 . .
C2A C1A S1A 114.9(3) . .
C6A C1A S1A 125.1(3) . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A S1A 149.7(3) . 2_556
C1A C6A S1A 79.3(3) . 2_556
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
S1A C6A H6A 47.4 2_556 .
C2B C1B C6B 120.0 . .
C2B C1B S1A 123.8(3) . 2_556
C6B C1B S1A 116.1(3) . 2_556
C2B C1B S1A 62.9(2) . .
C6B C1B S1A 149.2(3) . .
S1A C1B S1A 67.93(16) 2_556 .
C3B C2B C1B 120.0 . .
C3B C2B S1A 142.7(3) . .
C1B C2B S1A 78.3(3) . .
C3B C2B H2B 120.0 . .
C1B C2B H2B 120.0 . .
S1A C2B H2B 53.7 . .
C2B C3B C4B 120.0 . .
C2B C3B H3B 120.0 . .
C4B C3B H3B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C4B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C2C C1C C6C 120.0 . .
C2C C1C S1A 68.31(18) . .
C6C C1C S1A 147.0(3) . .
C1C C2C C3C 120.0 . .
C1C C2C H2C 120.0 . .
C3C C2C H2C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3C 120.0 . .
C2C C3C H3C 120.0 . .
C3C C4C C5C 120.0 . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C6C C5C C4C 120.0 . .
C6C C5C H5C 120.0 . .
C4C C5C H5C 120.0 . .
C5C C6C C1C 120.0 . .
C5C C6C H6C 120.0 . .
C1C C6C H6C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.385(4) .
C1 C2 1.399(4) .
C1 C7 1.435(4) .
C2 F1 1.340(3) .
C2 C3 1.388(4) .
C3 C4 1.398(4) .
C3 C9 1.436(4) .
C4 F2 1.336(3) .
C4 C5 1.394(4) .
C5 C6 1.400(4) .
C5 C11 1.431(4) .
C6 F3 1.341(3) .
C7 C8 1.185(4) .
C8 I1 2.017(3) .
C9 C10 1.190(4) .
C10 I2 2.028(3) .
C11 C12 1.191(4) .
C12 I3 1.990(3) .
S1A C1A 1.742(3) .
S1A C1B 1.760(3) 2_556
S1A C1C 1.768(4) 2_556
S1A C2B 1.973(5) .
S1A C6A 2.149(5) 2_556
S1A C1B 2.170(5) .
S1A C1C 2.187(4) .
S1A S1A 2.222(3) 2_556
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A H2A 0.9300 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A H4A 0.9300 .
C5A C6A 1.3900 .
C5A H5A 0.9300 .
C6A S1A 2.149(5) 2_556
C6A H6A 0.9300 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C1B S1A 1.760(3) 2_556
C2B C3B 1.3900 .
C2B H2B 0.9300 .
C3B C4B 1.3900 .
C3B H3B 0.9300 .
C4B C5B 1.3900 .
C4B H4B 0.9300 .
C5B C6B 1.3900 .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C2C H2C 0.9300 .
C3C C4C 1.3900 .
C3C H3C 0.9300 .
C4C C5C 1.3900 .
C4C H4C 0.9300 .
C5C C6C 1.3900 .
C5C H5C 0.9300 .
C6C H6C 0.9300 .
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
C6 C1 C2 F1 -179.9(2) . .
C7 C1 C2 F1 4.8(4) . .
C6 C1 C2 C3 1.7(4) . .
C7 C1 C2 C3 -173.5(3) . .
F1 C2 C3 C4 -179.1(2) . .
C1 C2 C3 C4 -0.8(4) . .
F1 C2 C3 C9 -0.8(4) . .
C1 C2 C3 C9 177.6(3) . .
C2 C3 C4 F2 178.5(2) . .
C9 C3 C4 F2 0.2(4) . .
C2 C3 C4 C5 -0.6(4) . .
C9 C3 C4 C5 -179.0(3) . .
F2 C4 C5 C6 -178.2(2) . .
C3 C4 C5 C6 0.9(4) . .
F2 C4 C5 C11 -0.2(4) . .
C3 C4 C5 C11 178.9(3) . .
C2 C1 C6 F3 -179.9(2) . .
C7 C1 C6 F3 -4.7(4) . .
C2 C1 C6 C5 -1.4(4) . .
C7 C1 C6 C5 173.8(3) . .
C4 C5 C6 F3 178.6(2) . .
C11 C5 C6 F3 0.6(4) . .
C4 C5 C6 C1 0.2(4) . .
C11 C5 C6 C1 -177.8(3) . .
C6 C1 C7 C8 -104(3) . .
C2 C1 C7 C8 71(3) . .
C1 C7 C8 I1 -21(5) . .
C2 C3 C9 C10 -86(16) . .
C4 C3 C9 C10 92(16) . .
C3 C9 C10 I2 -27(20) . .
C4 C5 C11 C12 -80(8) . .
C6 C5 C11 C12 98(8) . .
C5 C11 C12 I3 39(18) . .
C1B S1A C1A C2A 99.8(3) 2_556 .
C1C S1A C1A C2A -149.0(3) 2_556 .
C2B S1A C1A C2A 39.7(5) . .
C6A S1A C1A C2A 97.3(5) 2_556 .
C1B S1A C1A C2A 144.6(6) . .
C1C S1A C1A C2A -163.7(3) . .
S1A S1A C1A C2A 154.8(3) 2_556 .
C1B S1A C1A C6A -78.6(4) 2_556 .
C1C S1A C1A C6A 32.6(4) 2_556 .
C2B S1A C1A C6A -138.8(7) . .
C6A S1A C1A C6A -81.2(8) 2_556 .
C1B S1A C1A C6A -33.8(5) . .
C1C S1A C1A C6A 17.8(4) . .
S1A S1A C1A C6A -23.7(3) 2_556 .
C6A C1A C2A C3A 0.0 . .
S1A C1A C2A C3A -178.6(4) . .
C1A C2A C3A C4A 0.0 . .
C2A C3A C4A C5A 0.0 . .
C3A C4A C5A C6A 0.0 . .
C4A C5A C6A C1A 0.0 . .
C4A C5A C6A S1A 124.2(5) . 2_556
C2A C1A C6A C5A 0.0 . .
S1A C1A C6A C5A 178.4(4) . .
C2A C1A C6A S1A -154.9(3) . 2_556
S1A C1A C6A S1A 23.5(3) . 2_556
C1A S1A C1B C2B -41.3(5) . .
C1B S1A C1B C2B 96.2(3) 2_556 .
C1C S1A C1B C2B -159.0(3) 2_556 .
C6A S1A C1B C2B 100.9(5) 2_556 .
C1C S1A C1B C2B -168.8(2) . .
S1A S1A C1B C2B 151.8(3) 2_556 .
C1A S1A C1B C6B 62.4(6) . .
C1B S1A C1B C6B -160.0(5) 2_556 .
C1C S1A C1B C6B -55.2(4) 2_556 .
C2B S1A C1B C6B 103.8(4) . .
C6A S1A C1B C6B -155.3(6) 2_556 .
C1C S1A C1B C6B -65.0(4) . .
S1A S1A C1B C6B -104.4(5) 2_556 .
C1A S1A C1B S1A 166.8(6) . 2_556
C1B S1A C1B S1A -55.6(3) 2_556 2_556
C1C S1A C1B S1A 49.2(2) 2_556 2_556
C2B S1A C1B S1A -151.8(3) . 2_556
C6A S1A C1B S1A -50.9(5) 2_556 2_556
C1C S1A C1B S1A 39.40(17) . 2_556
C6B C1B C2B C3B 0.0 . .
S1A C1B C2B C3B 176.7(4) 2_556 .
S1A C1B C2B C3B 144.9(3) . .
C6B C1B C2B S1A -144.9(3) . .
S1A C1B C2B S1A 31.8(3) 2_556 .
C1A S1A C2B C3B -85.7(6) . .
C1B S1A C2B C3B 150.6(4) 2_556 .
C1C S1A C2B C3B -96.7(4) 2_556 .
C6A S1A C2B C3B 139.8(6) 2_556 .
C1B S1A C2B C3B -124.8(3) . .
C1C S1A C2B C3B -112.3(4) . .
S1A S1A C2B C3B -145.2(4) 2_556 .
C1A S1A C2B C1B 39.1(5) . .
C1B S1A C2B C1B -84.6(2) 2_556 .
C1C S1A C2B C1B 28.1(3) 2_556 .
C6A S1A C2B C1B -95.4(5) 2_556 .
C1C S1A C2B C1B 12.5(3) . .
S1A S1A C2B C1B -20.44(18) 2_556 .
C1B C2B C3B C4B 0.0 . .
S1A C2B C3B C4B 111.7(4) . .
C2B C3B C4B C5B 0.0 . .
C3B C4B C5B C6B 0.0 . .
C4B C5B C6B C1B 0.0 . .
C2B C1B C6B C5B 0.0 . .
S1A C1B C6B C5B -176.9(4) 2_556 .
S1A C1B C6B C5B -86.6(4) . .
C1A S1A C1C C2C 85.2(2) . .
C1B S1A C1C C2C -167.5(2) 2_556 .
C1C S1A C1C C2C -43.0(10) 2_556 .
C2B S1A C1C C2C 96.3(2) . .
C6A S1A C1C C2C -145.1(4) 2_556 .
C1B S1A C1C C2C 104.3(2) . .
S1A S1A C1C C2C 143.6(2) 2_556 .
C1A S1A C1C C6C -162.7(4) . .
C1B S1A C1C C6C -55.5(4) 2_556 .
C1C S1A C1C C6C 69.1(10) 2_556 .
C2B S1A C1C C6C -151.6(3) . .
C6A S1A C1C C6C -33.1(5) 2_556 .
C1B S1A C1C C6C -143.7(4) . .
S1A S1A C1C C6C -104.3(4) 2_556 .
C6C C1C C2C C3C 0.0 . .
S1A C1C C2C C3C 144.4(4) . .
C1C C2C C3C C4C 0.0 . .
C2C C3C C4C C5C 0.0 . .
C3C C4C C5C C6C 0.0 . .
C4C C5C C6C C1C 0.0 . .
C2C C1C C6C C5C 0.0 . .
S1A C1C C6C C5C -96.1(4) . .
