#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:39:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178575 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/85/4068549.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_4068549
loop_
_publ_author_name
'Breunig, Hans J.'
'Haddad, Nawja'
'Lork, Enno'
'Mehring, Michael'
'Mügge, Clemens'
'Nolde, Christof'
'Raţ, Ciprian I.'
'Schürmann, Markus'
_publ_section_title
;
 Novel Sterically Congested Monoorganobismuth(III) Compounds: Synthesis,
 Structure, and Bismuth−Arene π Interaction in ArBiXY (X, Y = Br,
 I, OH, 2,6-Mes2-4-t-Bu-C6H2PHO2)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1202
_journal_paper_doi               10.1021/om800934c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C28 H33 Bi Br1.12 Cl0.88, C1 H2 Cl2'
_chemical_formula_sum            'C29 H35 Bi Br1.12 Cl2.88'
_chemical_formula_weight         784.15
_chemical_melting_point          479.5(15)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.120(2)
_cell_angle_beta                 91.579(2)
_cell_angle_gamma                104.401(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9213(3)
_cell_length_b                   13.0022(6)
_cell_length_c                   14.2868(6)
_cell_measurement_reflns_used    13792
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.27
_cell_volume                     1524.91(11)
_computing_cell_refinement
;
DENZO & SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO & SCALEPACK
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
 3 sets at different κ-angles and 152 frames via ω-rotation 
(Δ/ω=2°) at two times 90s per frame
;
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13792
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0384
_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)+(0.0176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                5014
_reflns_number_total             6824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800934c_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '478-481k' was changed to '479.5(15)'
- the average value was taken and precision was
estimated.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (23 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Bi1 Bi 0.451032(19) -0.185031(17) 0.420314(12) 0.02838(7) Uani 1 1 d .
Br1 Br 0.1908(4) -0.3491(3) 0.3654(2) 0.0390(4) Uani 0.715(2) 1 d P
Cl1 Cl 0.191(3) -0.334(2) 0.3559(17) 0.0390(4) Uani 0.29 1 d P
Br2 Br 0.2816(17) -0.0434(15) 0.4849(9) 0.0309(11) Uani 0.4049(19) 1 d P
Cl2 Cl 0.294(3) -0.040(3) 0.4739(16) 0.0309(11) Uani 0.60 1 d P
Cl3 Cl 0.8921(2) -0.63478(17) 0.17624(16) 0.0962(6) Uani 1 1 d .
Cl4 Cl 0.79061(19) -0.52299(16) 0.04797(11) 0.0707(5) Uani 1 1 d .
C1 C 0.5052(5) -0.1673(4) 0.2710(3) 0.0251(11) Uani 1 1 d .
C2 C 0.6055(5) -0.2336(4) 0.2330(3) 0.0241(10) Uani 1 1 d .
C3 C 0.6674(5) -0.2295(4) 0.1451(3) 0.0255(11) Uani 1 1 d .
H3 H 0.7328 -0.2742 0.1199 0.031 Uiso 1 1 calc R
C4 C 0.6341(5) -0.1605(4) 0.0942(3) 0.0253(11) Uani 1 1 d .
C5 C 0.5329(5) -0.0969(4) 0.1334(3) 0.0269(11) Uani 1 1 d .
H5 H 0.5083 -0.0508 0.0999 0.032 Uiso 1 1 calc R
C6 C 0.4663(5) -0.0987(4) 0.2205(3) 0.0244(10) Uani 1 1 d .
C7 C 0.6976(5) -0.1545(4) -0.0039(3) 0.0295(11) Uani 1 1 d .
C8 C 0.7690(6) -0.0327(5) 0.0024(4) 0.0427(14) Uani 1 1 d .
H8A H 0.8521 0.0007 0.0551 0.064 Uiso 1 1 calc R
H8B H 0.6907 0.0072 0.0147 0.064 Uiso 1 1 calc R
H8C H 0.8091 -0.0294 -0.0586 0.064 Uiso 1 1 calc R
C9 C 0.5584(5) -0.2082(5) -0.0850(3) 0.0423(14) Uani 1 1 d .
H9A H 0.5928 -0.2040 -0.1472 0.063 Uiso 1 1 calc R
H9B H 0.4799 -0.1689 -0.0692 0.063 Uiso 1 1 calc R
H9C H 0.5158 -0.2850 -0.0890 0.063 Uiso 1 1 calc R
C10 C 0.8211(5) -0.2178(5) -0.0305(3) 0.0397(13) Uani 1 1 d .
H10A H 0.9106 -0.1827 0.0176 0.060 Uiso 1 1 calc R
H10B H 0.8507 -0.2167 -0.0944 0.060 Uiso 1 1 calc R
H10C H 0.7796 -0.2937 -0.0314 0.060 Uiso 1 1 calc R
C11 C 0.6371(5) -0.3116(4) 0.2853(3) 0.0241(11) Uani 1 1 d .
C12 C 0.5395(5) -0.4203(4) 0.2599(3) 0.0315(12) Uani 1 1 d .
C13 C 0.5611(6) -0.4890(4) 0.3150(4) 0.0428(14) Uani 1 1 d .
H13 H 0.4942 -0.5606 0.2991 0.051 Uiso 1 1 calc R
C14 C 0.6773(7) -0.4556(5) 0.3919(4) 0.0462(14) Uani 1 1 d .
C15 C 0.7760(6) -0.3492(4) 0.4131(3) 0.0348(12) Uani 1 1 d .
H15 H 0.8564 -0.3256 0.4638 0.042 Uiso 1 1 calc R
C16 C 0.7600(5) -0.2754(4) 0.3614(3) 0.0263(11) Uani 1 1 d .
C17 C 0.4118(6) -0.4643(5) 0.1743(3) 0.0463(14) Uani 1 1 d .
H17A H 0.3633 -0.4064 0.1732 0.069 Uiso 1 1 calc R
H17B H 0.3354 -0.5270 0.1819 0.069 Uiso 1 1 calc R
H17C H 0.4560 -0.4872 0.1136 0.069 Uiso 1 1 calc R
C18 C 0.7009(9) -0.5305(5) 0.4517(4) 0.075(2) Uani 1 1 d .
H18A H 0.6014 -0.5739 0.4606 0.113 Uiso 1 1 calc R
H18B H 0.7563 -0.4853 0.5148 0.113 Uiso 1 1 calc R
H18C H 0.7598 -0.5796 0.4174 0.113 Uiso 1 1 calc R
C19 C 0.8737(5) -0.1625(4) 0.3879(3) 0.0378(13) Uani 1 1 d .
H19A H 0.9711 -0.1698 0.3637 0.057 Uiso 1 1 calc R
H19B H 0.8894 -0.1297 0.4583 0.057 Uiso 1 1 calc R
H19C H 0.8336 -0.1156 0.3589 0.057 Uiso 1 1 calc R
C21 C 0.3549(5) -0.0289(4) 0.2499(3) 0.0279(11) Uani 1 1 d .
C22 C 0.1941(5) -0.0798(4) 0.2237(3) 0.0306(12) Uani 1 1 d .
C23 C 0.0911(5) -0.0132(5) 0.2463(3) 0.0341(12) Uani 1 1 d .
H23 H -0.0151 -0.0464 0.2296 0.041 Uiso 1 1 calc R
C24 C 0.1420(5) 0.1011(5) 0.2930(3) 0.0345(13) Uani 1 1 d .
C25 C 0.3004(5) 0.1496(4) 0.3170(3) 0.0322(12) Uani 1 1 d .
H25 H 0.3358 0.2260 0.3491 0.039 Uiso 1 1 calc R
C26 C 0.4089(5) 0.0869(4) 0.2943(3) 0.0299(12) Uani 1 1 d .
C27 C 0.1358(5) -0.2033(4) 0.1707(4) 0.0417(14) Uani 1 1 d .
H27A H 0.0242 -0.2258 0.1670 0.063 Uiso 1 1 calc R
H27B H 0.1788 -0.2436 0.2061 0.063 Uiso 1 1 calc R
H27C H 0.1672 -0.2191 0.1054 0.063 Uiso 1 1 calc R
C28 C 0.0263(6) 0.1696(5) 0.3151(4) 0.0523(16) Uani 1 1 d .
H28A H -0.0493 0.1474 0.2588 0.078 Uiso 1 1 calc R
H28B H 0.0797 0.2473 0.3299 0.078 Uiso 1 1 calc R
H28C H -0.0252 0.1577 0.3706 0.078 Uiso 1 1 calc R
C29 C 0.5807(5) 0.1437(4) 0.3133(3) 0.0359(12) Uani 1 1 d .
H29A H 0.6335 0.1007 0.3397 0.054 Uiso 1 1 calc R
H29B H 0.5982 0.2171 0.3596 0.054 Uiso 1 1 calc R
H29C H 0.6200 0.1494 0.2526 0.054 Uiso 1 1 calc R
C31 C 0.9006(7) -0.5081(5) 0.1570(4) 0.0605(17) Uani 1 1 d .
H31A H 1.0083 -0.4706 0.1546 0.073 Uiso 1 1 calc R
H31B H 0.8628 -0.4613 0.2123 0.073 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
Bi Bi -4.1077 10.2566 '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
_geom_angle_publ_flag
C1 Bi1 Cl1 95.1(4) . . y
C1 Bi1 Cl2 99.7(5) . . y
Cl1 Bi1 Cl2 87.7(8) . . y
C1 Bi1 Br2 103.7(3) . . y
Cl1 Bi1 Br2 86.0(7) . . y
Cl2 Bi1 Br2 4.2(8) . . y
C1 Bi1 Br1 99.22(12) . . y
Cl1 Bi1 Br1 5.7(4) . . y
Cl2 Bi1 Br1 90.8(6) . . y
Br2 Bi1 Br1 88.8(3) . . y
C1 Bi1 Cl2 90.7(4) . 2_656 y
Cl1 Bi1 Cl2 163.4(8) . 2_656 y
Cl2 Bi1 Cl2 76.0(8) . 2_656 y
Br2 Bi1 Cl2 77.5(6) . 2_656 y
Br1 Bi1 Cl2 164.7(4) . 2_656 y
C1 Bi1 Br2 87.3(2) . 2_656 y
Cl1 Bi1 Br2 165.1(6) . 2_656 y
Cl2 Bi1 Br2 77.4(7) . 2_656 y
Br2 Bi1 Br2 79.2(4) . 2_656 y
Br1 Bi1 Br2 167.4(3) . 2_656 y
Cl2 Bi1 Br2 3.5(5) 2_656 2_656 y
Bi1 Br2 Bi1 100.8(4) . 2_656 y
Bi1 Cl2 Bi1 104.0(8) . 2_656 y
C6 C1 C2 120.2(4) . . ?
C6 C1 Bi1 131.2(3) . . ?
C2 C1 Bi1 108.3(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C11 121.5(4) . . ?
C1 C2 C11 119.0(4) . . ?
C4 C3 C2 121.9(4) . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C7 123.7(4) . . ?
C5 C4 C7 119.2(4) . . ?
C4 C5 C6 123.4(4) . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C21 116.5(4) . . ?
C1 C6 C21 125.6(4) . . ?
C10 C7 C8 108.4(4) . . ?
C10 C7 C4 112.6(4) . . ?
C8 C7 C4 109.8(4) . . ?
C10 C7 C9 108.7(4) . . ?
C8 C7 C9 110.3(4) . . ?
C4 C7 C9 107.0(4) . . ?
C12 C11 C16 120.1(4) . . ?
C12 C11 C2 119.1(4) . . ?
C16 C11 C2 120.7(4) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C17 119.9(5) . . ?
C11 C12 C17 121.5(4) . . ?
C14 C13 C12 122.9(5) . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 C18 122.8(5) . . ?
C15 C14 C18 119.9(5) . . ?
C14 C15 C16 122.9(4) . . ?
C15 C16 C11 118.1(4) . . ?
C15 C16 C19 119.4(4) . . ?
C11 C16 C19 122.5(4) . . ?
C26 C21 C22 120.0(4) . . ?
C26 C21 C6 120.8(4) . . ?
C22 C21 C6 118.8(4) . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 C27 121.0(4) . . ?
C21 C22 C27 120.4(4) . . ?
C24 C23 C22 122.1(4) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C28 121.6(5) . . ?
C23 C24 C28 120.1(5) . . ?
C24 C25 C26 121.9(5) . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 C29 120.5(5) . . ?
C21 C26 C29 120.5(4) . . ?
Cl3 C31 Cl4 112.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.264(4) . y
Bi1 Cl1 2.56(2) . y
Bi1 Cl2 2.57(3) . y
Bi1 Br2 2.643(17) . y
Bi1 Br1 2.647(4) . y
Bi1 Cl2 3.15(3) 2_656 y
Bi1 Br2 3.205(16) 2_656 y
Br2 Bi1 3.205(16) 2_656 ?
Cl2 Bi1 3.15(3) 2_656 ?
Cl3 C31 1.732(7) . ?
Cl4 C31 1.753(5) . ?
C1 C6 1.399(6) . ?
C1 C2 1.405(6) . ?
C2 C3 1.396(6) . ?
C2 C11 1.498(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.393(6) . ?
C4 C7 1.542(5) . ?
C5 C6 1.397(6) . ?
C6 C21 1.494(6) . ?
C7 C10 1.525(6) . ?
C7 C8 1.527(7) . ?
C7 C9 1.544(6) . ?
C11 C12 1.399(7) . ?
C11 C16 1.408(6) . ?
C12 C13 1.395(7) . ?
C12 C17 1.519(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.383(7) . ?
C14 C18 1.518(7) . ?
C15 C16 1.401(6) . ?
C16 C19 1.497(7) . ?
C21 C26 1.401(7) . ?
C21 C22 1.410(6) . ?
C22 C23 1.396(6) . ?
C22 C27 1.506(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.384(6) . ?
C24 C28 1.506(6) . ?
C25 C26 1.400(6) . ?
C26 C29 1.505(6) . ?
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
C1 Bi1 Br2 Bi1 -84.4(3) . 2_656
Cl1 Bi1 Br2 Bi1 -178.7(5) . 2_656
Cl2 Bi1 Br2 Bi1 -65(13) . 2_656
Br1 Bi1 Br2 Bi1 176.4(3) . 2_656
Cl2 Bi1 Br2 Bi1 3.2(6) 2_656 2_656
Br2 Bi1 Br2 Bi1 0.0 2_656 2_656
C1 Bi1 Cl2 Bi1 -88.3(5) . 2_656
Cl1 Bi1 Cl2 Bi1 177.0(7) . 2_656
Br2 Bi1 Cl2 Bi1 111(13) . 2_656
Br1 Bi1 Cl2 Bi1 172.2(5) . 2_656
Cl2 Bi1 Cl2 Bi1 0.0 2_656 2_656
Br2 Bi1 Cl2 Bi1 -3.3(6) 2_656 2_656
Cl1 Bi1 C1 C6 88.4(7) . .
Cl2 Bi1 C1 C6 -0.1(7) . .
Br2 Bi1 C1 C6 1.3(6) . .
Br1 Bi1 C1 C6 92.3(4) . .
Cl2 Bi1 C1 C6 -76.0(7) 2_656 .
Br2 Bi1 C1 C6 -76.8(5) 2_656 .
Cl1 Bi1 C1 C2 -97.3(6) . .
Cl2 Bi1 C1 C2 174.2(7) . .
Br2 Bi1 C1 C2 175.6(4) . .
Br1 Bi1 C1 C2 -93.4(3) . .
Cl2 Bi1 C1 C2 98.3(6) 2_656 .
Br2 Bi1 C1 C2 97.5(4) 2_656 .
C6 C1 C2 C3 0.7(6) . .
Bi1 C1 C2 C3 -174.4(3) . .
C6 C1 C2 C11 -176.2(4) . .
Bi1 C1 C2 C11 8.7(5) . .
C1 C2 C3 C4 0.7(6) . .
C11 C2 C3 C4 177.6(4) . .
C2 C3 C4 C5 -1.4(6) . .
C2 C3 C4 C7 -179.0(4) . .
C3 C4 C5 C6 0.7(7) . .
C7 C4 C5 C6 178.4(4) . .
C4 C5 C6 C1 0.7(7) . .
C4 C5 C6 C21 -177.5(4) . .
C2 C1 C6 C5 -1.4(6) . .
Bi1 C1 C6 C5 172.4(3) . .
C2 C1 C6 C21 176.6(4) . .
Bi1 C1 C6 C21 -9.6(7) . .
C3 C4 C7 C10 -9.3(6) . .
C5 C4 C7 C10 173.2(4) . .
C3 C4 C7 C8 -130.2(5) . .
C5 C4 C7 C8 52.3(5) . .
C3 C4 C7 C9 110.1(5) . .
C5 C4 C7 C9 -67.5(5) . .
C3 C2 C11 C12 -87.7(5) . .
C1 C2 C11 C12 89.2(5) . .
C3 C2 C11 C16 94.4(5) . .
C1 C2 C11 C16 -88.7(5) . .
C16 C11 C12 C13 3.7(6) . .
C2 C11 C12 C13 -174.3(4) . .
C16 C11 C12 C17 -176.4(4) . .
C2 C11 C12 C17 5.7(6) . .
C11 C12 C13 C14 -1.8(7) . .
C17 C12 C13 C14 178.2(5) . .
C12 C13 C14 C15 -0.6(8) . .
C12 C13 C14 C18 -179.9(5) . .
C13 C14 C15 C16 1.3(7) . .
C18 C14 C15 C16 -179.4(5) . .
C14 C15 C16 C11 0.5(7) . .
C14 C15 C16 C19 -178.9(4) . .
C12 C11 C16 C15 -3.1(6) . .
C2 C11 C16 C15 174.8(4) . .
C12 C11 C16 C19 176.3(4) . .
C2 C11 C16 C19 -5.8(6) . .
C5 C6 C21 C26 -78.2(5) . .
C1 C6 C21 C26 103.8(5) . .
C5 C6 C21 C22 95.7(5) . .
C1 C6 C21 C22 -82.3(5) . .
C26 C21 C22 C23 -2.4(6) . .
C6 C21 C22 C23 -176.4(4) . .
C26 C21 C22 C27 176.5(4) . .
C6 C21 C22 C27 2.5(6) . .
C21 C22 C23 C24 0.4(7) . .
C27 C22 C23 C24 -178.5(4) . .
C22 C23 C24 C25 0.4(7) . .
C22 C23 C24 C28 179.5(4) . .
C23 C24 C25 C26 0.9(7) . .
C28 C24 C25 C26 -178.2(4) . .
C24 C25 C26 C21 -2.8(6) . .
C24 C25 C26 C29 174.5(4) . .
C22 C21 C26 C25 3.5(6) . .
C6 C21 C26 C25 177.4(4) . .
C22 C21 C26 C29 -173.8(4) . .
C6 C21 C26 C29 0.1(6) . .
