#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:02:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178546 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/53/4065308.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_4065308
loop_
_publ_author_name
'Gómez-Suárez, Adrián'
'Ramón, Rubén S.'
'Songis, Olivier'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
'Nolan, Steven P.'
_publ_section_title
;
 Influence of a Very BulkyN-Heterocyclic Carbene in Gold-Mediated
 Catalysis
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5463
_journal_paper_doi               10.1021/om200705y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C69 H57 B F4 N2'
_chemical_formula_sum            'C69 H57 B F4 N2'
_chemical_formula_weight         1000.98
_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                 104.636(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.094(16)
_cell_length_b                   9.552(6)
_cell_length_c                   25.588(18)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      21.5
_cell_volume                     5461(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34944
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.14
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0927
_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)+(0.1132P)²+12.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2631
_reflns_number_gt                3413
_reflns_number_total             4936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200705y_si_003.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065308
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
C1 C 0.5000 0.1281(5) 0.2500 0.0350(12) Uani 1 2 d S
H1A H 0.5000 0.2276 0.2500 0.042 Uiso 1 2 calc SR
N2 N 0.45308(13) 0.0460(3) 0.22883(12) 0.0353(7) Uani 1 1 d .
C3 C 0.47084(16) -0.0931(4) 0.23694(15) 0.0371(9) Uani 1 1 d .
H3A H 0.4463 -0.1731 0.2260 0.045 Uiso 1 1 calc R
C6 C 0.39507(15) 0.0989(4) 0.19842(15) 0.0344(8) Uani 1 1 d .
C7 C 0.38397(16) 0.1064(4) 0.14275(15) 0.0379(9) Uani 1 1 d .
C8 C 0.33048(16) 0.1690(4) 0.11425(16) 0.0415(9) Uani 1 1 d .
H8A H 0.3222 0.1758 0.0760 0.050 Uiso 1 1 calc R
C9 C 0.28949(16) 0.2212(4) 0.14030(16) 0.0406(9) Uani 1 1 d .
C10 C 0.30132(17) 0.2060(4) 0.19629(16) 0.0409(9) Uani 1 1 d .
H10A H 0.2725 0.2385 0.2141 0.049 Uiso 1 1 calc R
C11 C 0.35344(15) 0.1454(4) 0.22694(15) 0.0360(9) Uani 1 1 d .
C12 C 0.42803(17) 0.0539(4) 0.11169(16) 0.0402(9) Uani 1 1 d .
H12A H 0.4612 0.0072 0.1388 0.048 Uiso 1 1 calc R
C13 C 0.45671(17) 0.1736(4) 0.08760(16) 0.0417(9) Uani 1 1 d .
C14 C 0.46227(19) 0.3066(4) 0.11104(18) 0.0500(11) Uani 1 1 d .
H14A H 0.4433 0.3258 0.1392 0.060 Uiso 1 1 calc R
C15 C 0.4949(2) 0.4109(5) 0.0940(2) 0.0593(12) Uani 1 1 d .
H15A H 0.4984 0.5006 0.1105 0.071 Uiso 1 1 calc R
C16 C 0.5224(2) 0.3844(5) 0.0529(2) 0.0600(12) Uani 1 1 d .
H16A H 0.5451 0.4555 0.0413 0.072 Uiso 1 1 calc R
C17 C 0.5168(2) 0.2537(5) 0.02887(19) 0.0596(12) Uani 1 1 d .
H17A H 0.5356 0.2347 0.0007 0.072 Uiso 1 1 calc R
C18 C 0.48374(19) 0.1510(5) 0.04583(17) 0.0520(11) Uani 1 1 d .
H18A H 0.4794 0.0624 0.0284 0.062 Uiso 1 1 calc R
C19 C 0.39800(17) -0.0606(4) 0.07217(16) 0.0412(9) Uani 1 1 d .
C20 C 0.36304(19) -0.0325(5) 0.02047(18) 0.0533(11) Uani 1 1 d .
H20A H 0.3596 0.0610 0.0074 0.064 Uiso 1 1 calc R
C21 C 0.3330(2) -0.1395(5) -0.0123(2) 0.0636(13) Uani 1 1 d .
H21A H 0.3097 -0.1183 -0.0476 0.076 Uiso 1 1 calc R
C22 C 0.3369(2) -0.2765(6) 0.0060(2) 0.0651(13) Uani 1 1 d .
H22A H 0.3156 -0.3492 -0.0161 0.078 Uiso 1 1 calc R
C23 C 0.3724(2) -0.3055(5) 0.0569(2) 0.0595(12) Uani 1 1 d .
H23A H 0.3760 -0.3993 0.0697 0.071 Uiso 1 1 calc R
C24 C 0.4027(2) -0.1992(4) 0.08976(18) 0.0493(10) Uani 1 1 d .
H24A H 0.4270 -0.2213 0.1246 0.059 Uiso 1 1 calc R
C25 C 0.23385(19) 0.2942(5) 0.10805(18) 0.0549(11) Uani 1 1 d .
H25A H 0.2339 0.2949 0.0698 0.082 Uiso 1 1 calc R
H25B H 0.2332 0.3907 0.1209 0.082 Uiso 1 1 calc R
H25C H 0.1983 0.2445 0.1126 0.082 Uiso 1 1 calc R
C26 C 0.36654(17) 0.1294(4) 0.28809(15) 0.0389(9) Uani 1 1 d .
H26A H 0.4053 0.1789 0.3032 0.047 Uiso 1 1 calc R
C27 C 0.32101(17) 0.1996(4) 0.31323(15) 0.0403(9) Uani 1 1 d .
C28 C 0.26937(18) 0.1316(5) 0.31800(18) 0.0489(10) Uani 1 1 d .
H28A H 0.2606 0.0403 0.3034 0.059 Uiso 1 1 calc R
C29 C 0.2305(2) 0.1964(5) 0.34394(18) 0.0562(12) Uani 1 1 d .
H29A H 0.1956 0.1485 0.3474 0.067 Uiso 1 1 calc R
C30 C 0.2421(2) 0.3291(5) 0.36462(18) 0.0596(13) Uani 1 1 d .
H30A H 0.2157 0.3726 0.3827 0.072 Uiso 1 1 calc R
C31 C 0.2919(2) 0.3978(5) 0.35893(19) 0.0611(12) Uani 1 1 d .
H31A H 0.2996 0.4902 0.3726 0.073 Uiso 1 1 calc R
C32 C 0.33156(19) 0.3347(4) 0.33338(18) 0.0517(11) Uani 1 1 d .
H32A H 0.3660 0.3842 0.3297 0.062 Uiso 1 1 calc R
C33 C 0.37674(16) -0.0227(4) 0.30705(16) 0.0394(9) Uani 1 1 d .
C34 C 0.34968(17) -0.1346(4) 0.27547(17) 0.0422(9) Uani 1 1 d .
H34A H 0.3229 -0.1178 0.2412 0.051 Uiso 1 1 calc R
C35 C 0.36183(19) -0.2719(4) 0.29400(19) 0.0520(11) Uani 1 1 d .
H35A H 0.3440 -0.3485 0.2721 0.062 Uiso 1 1 calc R
C36 C 0.3995(2) -0.2953(5) 0.3438(2) 0.0625(13) Uani 1 1 d .
H36A H 0.4084 -0.3887 0.3561 0.075 Uiso 1 1 calc R
C37 C 0.4246(2) -0.1857(5) 0.3763(2) 0.0612(13) Uani 1 1 d .
H37A H 0.4499 -0.2030 0.4112 0.073 Uiso 1 1 calc R
C38 C 0.41302(17) -0.0492(4) 0.35796(17) 0.0475(10) Uani 1 1 d .
H38A H 0.4302 0.0268 0.3806 0.057 Uiso 1 1 calc R
B1 B 0.5000 0.5156(9) 0.2500 0.079(3) Uani 1 2 d S
F1 F 0.4729(2) 0.5988(3) 0.20668(14) 0.1144(14) Uani 1 1 d .
F2 F 0.45773(16) 0.4294(3) 0.26468(14) 0.0889(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2 C1 N2 108.1(4) 2_655 .
N2 C1 H1A 125.9 2_655 .
N2 C1 H1A 125.9 . .
C1 N2 C3 108.8(3) . .
C1 N2 C6 123.6(3) . .
C3 N2 C6 127.4(3) . .
C3 C3 N2 107.2(2) 2_655 .
C3 C3 H3A 126.4 2_655 .
N2 C3 H3A 126.4 . .
C7 C6 C11 122.7(3) . .
C7 C6 N2 118.2(3) . .
C11 C6 N2 119.0(3) . .
C6 C7 C8 117.9(3) . .
C6 C7 C12 123.0(3) . .
C8 C7 C12 119.1(3) . .
C9 C8 C7 121.7(4) . .
C9 C8 H8A 119.2 . .
C7 C8 H8A 119.2 . .
C8 C9 C10 118.5(3) . .
C8 C9 C25 119.7(4) . .
C10 C9 C25 121.8(3) . .
C11 C10 C9 122.7(4) . .
C11 C10 H10A 118.6 . .
C9 C10 H10A 118.6 . .
C10 C11 C6 116.4(3) . .
C10 C11 C26 122.8(3) . .
C6 C11 C26 120.9(3) . .
C7 C12 C13 112.3(3) . .
C7 C12 C19 109.2(3) . .
C13 C12 C19 116.0(3) . .
C7 C12 H12A 106.2 . .
C13 C12 H12A 106.2 . .
C19 C12 H12A 106.2 . .
C18 C13 C14 117.6(4) . .
C18 C13 C12 121.4(4) . .
C14 C13 C12 120.6(3) . .
C15 C14 C13 121.1(4) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C16 C15 C14 120.0(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 119.5(4) . .
C17 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C13 121.7(4) . .
C17 C18 H18A 119.1 . .
C13 C18 H18A 119.1 . .
C20 C19 C24 118.0(4) . .
C20 C19 C12 123.2(4) . .
C24 C19 C12 118.7(4) . .
C19 C20 C21 120.9(4) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C22 C21 C20 120.7(5) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C23 C22 C21 118.7(4) . .
C23 C22 H22A 120.6 . .
C21 C22 H22A 120.6 . .
C22 C23 C24 120.8(5) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C23 C24 C19 120.8(4) . .
C23 C24 H24A 119.6 . .
C19 C24 H24A 119.6 . .
C9 C25 H25A 109.5 . .
C9 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C9 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C11 114.3(3) . .
C27 C26 C33 110.6(3) . .
C11 C26 C33 113.3(3) . .
C27 C26 H26A 106.0 . .
C11 C26 H26A 106.0 . .
C33 C26 H26A 106.0 . .
C32 C27 C28 118.4(4) . .
C32 C27 C26 119.5(4) . .
C28 C27 C26 122.1(3) . .
C29 C28 C27 120.4(4) . .
C29 C28 H28A 119.8 . .
C27 C28 H28A 119.8 . .
C30 C29 C28 120.5(4) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C31 C30 C29 119.4(4) . .
C31 C30 H30A 120.3 . .
C29 C30 H30A 120.3 . .
C30 C31 C32 121.0(4) . .
C30 C31 H31A 119.5 . .
C32 C31 H31A 119.5 . .
C27 C32 C31 120.2(4) . .
C27 C32 H32A 119.9 . .
C31 C32 H32A 119.9 . .
C38 C33 C34 118.9(4) . .
C38 C33 C26 118.7(3) . .
C34 C33 C26 122.4(3) . .
C33 C34 C35 120.1(4) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C36 C35 C34 119.7(4) . .
C36 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
C35 C36 C37 120.8(4) . .
C35 C36 H36A 119.6 . .
C37 C36 H36A 119.6 . .
C36 C37 C38 119.7(4) . .
C36 C37 H37A 120.1 . .
C38 C37 H37A 120.1 . .
C33 C38 C37 120.6(4) . .
C33 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
F1 B1 F1 109.6(7) 2_655 .
F1 B1 F2 110.4(2) 2_655 2_655
F1 B1 F2 109.3(2) . 2_655
F1 B1 F2 109.3(2) 2_655 .
F1 B1 F2 110.4(2) . .
F2 B1 F2 107.9(6) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.337(4) 2_655
C1 N2 1.337(4) .
C1 H1A 0.9500 .
N2 C3 1.390(4) .
N2 C6 1.459(5) .
C3 C3 1.344(7) 2_655
C3 H3A 0.9500 .
C6 C7 1.384(5) .
C6 C11 1.417(5) .
C7 C8 1.400(5) .
C7 C12 1.525(5) .
C8 C9 1.381(5) .
C8 H8A 0.9500 .
C9 C10 1.396(5) .
C9 C25 1.511(6) .
C10 C11 1.386(5) .
C10 H10A 0.9500 .
C11 C26 1.524(5) .
C12 C13 1.527(5) .
C12 C19 1.532(5) .
C12 H12A 1.0000 .
C13 C18 1.384(6) .
C13 C14 1.396(6) .
C14 C15 1.386(6) .
C14 H14A 0.9500 .
C15 C16 1.381(7) .
C15 H15A 0.9500 .
C16 C17 1.383(7) .
C16 H16A 0.9500 .
C17 C18 1.378(6) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.391(6) .
C19 C24 1.394(6) .
C20 C21 1.391(6) .
C20 H20A 0.9500 .
C21 C22 1.386(7) .
C21 H21A 0.9500 .
C22 C23 1.381(7) .
C22 H22A 0.9500 .
C23 C24 1.389(6) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.520(5) .
C26 C33 1.531(5) .
C26 H26A 1.0000 .
C27 C32 1.388(6) .
C27 C28 1.390(6) .
C28 C29 1.389(6) .
C28 H28A 0.9500 .
C29 C30 1.374(7) .
C29 H29A 0.9500 .
C30 C31 1.363(7) .
C30 H30A 0.9500 .
C31 C32 1.389(6) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C38 1.383(6) .
C33 C34 1.389(5) .
C34 C35 1.399(6) .
C34 H34A 0.9500 .
C35 C36 1.369(6) .
C35 H35A 0.9500 .
C36 C37 1.371(7) .
C36 H36A 0.9500 .
C37 C38 1.389(6) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
B1 F1 1.379(6) 2_655
B1 F1 1.379(6) .
B1 F2 1.399(6) 2_655
B1 F2 1.399(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
N2 C1 N2 C3 0.10(18) 2_655 .
N2 C1 N2 C6 -175.0(4) 2_655 .
C1 N2 C3 C3 -0.3(5) . 2_655
C6 N2 C3 C3 174.6(4) . 2_655
C1 N2 C6 C7 93.5(4) . .
C3 N2 C6 C7 -80.6(4) . .
C1 N2 C6 C11 -84.1(4) . .
C3 N2 C6 C11 101.7(4) . .
C11 C6 C7 C8 3.3(5) . .
N2 C6 C7 C8 -174.3(3) . .
C11 C6 C7 C12 -178.7(3) . .
N2 C6 C7 C12 3.7(5) . .
C6 C7 C8 C9 -0.5(6) . .
C12 C7 C8 C9 -178.6(3) . .
C7 C8 C9 C10 -2.3(6) . .
C7 C8 C9 C25 177.0(4) . .
C8 C9 C10 C11 2.4(6) . .
C25 C9 C10 C11 -176.8(4) . .
C9 C10 C11 C6 0.2(5) . .
C9 C10 C11 C26 179.7(3) . .
C7 C6 C11 C10 -3.1(5) . .
N2 C6 C11 C10 174.5(3) . .
C7 C6 C11 C26 177.4(3) . .
N2 C6 C11 C26 -5.1(5) . .
C6 C7 C12 C13 -109.6(4) . .
C8 C7 C12 C13 68.3(4) . .
C6 C7 C12 C19 120.3(4) . .
C8 C7 C12 C19 -61.8(4) . .
C7 C12 C13 C18 -160.9(4) . .
C19 C12 C13 C18 -34.5(5) . .
C7 C12 C13 C14 26.2(5) . .
C19 C12 C13 C14 152.7(4) . .
C18 C13 C14 C15 -1.6(6) . .
C12 C13 C14 C15 171.6(4) . .
C13 C14 C15 C16 0.3(7) . .
C14 C15 C16 C17 0.4(7) . .
C15 C16 C17 C18 0.1(7) . .
C16 C17 C18 C13 -1.5(7) . .
C14 C13 C18 C17 2.2(6) . .
C12 C13 C18 C17 -170.9(4) . .
C7 C12 C19 C20 86.3(5) . .
C13 C12 C19 C20 -41.7(5) . .
C7 C12 C19 C24 -89.6(4) . .
C13 C12 C19 C24 142.4(4) . .
C24 C19 C20 C21 0.9(6) . .
C12 C19 C20 C21 -175.0(4) . .
C19 C20 C21 C22 0.5(7) . .
C20 C21 C22 C23 -1.6(7) . .
C21 C22 C23 C24 1.2(7) . .
C22 C23 C24 C19 0.2(7) . .
C20 C19 C24 C23 -1.3(6) . .
C12 C19 C24 C23 174.8(4) . .
C10 C11 C26 C27 -6.4(5) . .
C6 C11 C26 C27 173.1(3) . .
C10 C11 C26 C33 121.5(4) . .
C6 C11 C26 C33 -59.0(4) . .
C11 C26 C27 C32 -94.1(4) . .
C33 C26 C27 C32 136.7(4) . .
C11 C26 C27 C28 87.5(4) . .
C33 C26 C27 C28 -41.7(5) . .
C32 C27 C28 C29 -2.1(6) . .
C26 C27 C28 C29 176.4(4) . .
C27 C28 C29 C30 0.8(7) . .
C28 C29 C30 C31 0.8(7) . .
C29 C30 C31 C32 -1.1(7) . .
C28 C27 C32 C31 1.7(6) . .
C26 C27 C32 C31 -176.7(4) . .
C30 C31 C32 C27 -0.1(7) . .
C27 C26 C33 C38 -78.2(4) . .
C11 C26 C33 C38 152.0(3) . .
C27 C26 C33 C34 100.2(4) . .
C11 C26 C33 C34 -29.6(5) . .
C38 C33 C34 C35 -3.5(6) . .
C26 C33 C34 C35 178.1(4) . .
C33 C34 C35 C36 1.4(6) . .
C34 C35 C36 C37 1.3(7) . .
C35 C36 C37 C38 -1.7(7) . .
C34 C33 C38 C37 3.1(6) . .
C26 C33 C38 C37 -178.5(4) . .
C36 C37 C38 C33 -0.5(7) . .
