#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/86/1518634.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_1518634
loop_
_publ_author_name
'Hoang, Gia L.'
'Yang, Zhao-Di'
'Smith, Sean M.'
'Pal, Rhitankar'
'Miska, Judy L.'
'Pérez, Damaris E'
'Pelter, Libbie S. W.'
'Zeng, Xiao Cheng'
'Takacs, James M.'
_publ_section_title
;
 Enantioselective Desymmetrization via Carbonyl-Directed Catalytic
 Asymmetric Hydroboration and Suzuki-Miyaura Cross-Coupling.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              940
_journal_page_last               943
_journal_paper_doi               10.1021/ol503764d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H22 B F3 K N O'
_chemical_formula_weight         399.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3906(3)
_cell_length_b                   7.7434(3)
_cell_length_c                   38.9797(17)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.90
_cell_measurement_theta_min      4.54
_cell_volume                     1928.91(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            17786
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         69.89
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(7)
_refine_ls_extinction_coef       0.00069(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_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)+(0.0312P)²+0.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3285
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol503764d_si_002.cif
_cod_data_source_block           q72d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518634--1518635.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1518634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
K K -0.18248(5) 0.39118(4) 0.263457(8) 0.01907(9) Uani 1 1 d
F1 F -0.20278(15) 0.03806(10) 0.26071(2) 0.0228(2) Uani 1 1 d
F2 F -0.49012(14) -0.12188(13) 0.27585(2) 0.0262(2) Uani 1 1 d
F3 F -0.19029(16) -0.25586(10) 0.25755(2) 0.0236(2) Uani 1 1 d
O O -0.10655(18) 0.33542(13) 0.32867(3) 0.0217(3) Uani 1 1 d
N1 N 0.1624(2) 0.31281(16) 0.36568(4) 0.0201(3) Uani 1 1 d
H1N H 0.217(3) 0.255(2) 0.3817(5) 0.025(5) Uiso 1 1 d
B B -0.2700(3) -0.1154(2) 0.27793(5) 0.0177(3) Uani 1 1 d
C1 C -0.0128(2) 0.25149(17) 0.35074(4) 0.0156(3) Uani 1 1 d
C2 C -0.0875(2) 0.07416(18) 0.36430(4) 0.0157(3) Uani 1 1 d
C3 C -0.2734(2) 0.00618(19) 0.34216(4) 0.0170(3) Uani 1 1 d
H3A H -0.339(3) 0.102(2) 0.3310(5) 0.022(4) Uiso 1 1 d
H3B H -0.378(3) -0.043(2) 0.3579(5) 0.022(5) Uiso 1 1 d
C4 C -0.1826(2) -0.12693(17) 0.31628(4) 0.0171(3) Uani 1 1 d
H4 H -0.210(3) -0.243(2) 0.3251(5) 0.018(4) Uiso 1 1 d
C5 C 0.0549(2) -0.10346(19) 0.31968(4) 0.0170(3) Uani 1 1 d
H5A H 0.135(3) -0.203(2) 0.3127(4) 0.016(4) Uiso 1 1 d
H5B H 0.107(3) -0.007(2) 0.3049(5) 0.019(4) Uiso 1 1 d
C6 C 0.0858(3) -0.06142(18) 0.35755(4) 0.0177(3) Uani 1 1 d
H6A H 0.236(3) -0.018(2) 0.3648(4) 0.017(4) Uiso 1 1 d
H6B H 0.050(3) -0.166(2) 0.3715(4) 0.017(4) Uiso 1 1 d
C7 C -0.1413(2) 0.10134(18) 0.40195(4) 0.0171(3) Uani 1 1 d
C8 C -0.0145(3) 0.04157(19) 0.42857(4) 0.0206(3) Uani 1 1 d
H8 H 0.106(3) -0.022(2) 0.4233(4) 0.019(4) Uiso 1 1 d
C9 C -0.0660(3) 0.0744(2) 0.46270(4) 0.0266(4) Uani 1 1 d
H9 H 0.018(3) 0.028(2) 0.4796(5) 0.031(5) Uiso 1 1 d
C10 C -0.2435(3) 0.1680(2) 0.47082(5) 0.0295(4) Uani 1 1 d
H10 H -0.283(4) 0.197(3) 0.4955(6) 0.047(6) Uiso 1 1 d
C11 C -0.3706(3) 0.2301(2) 0.44464(5) 0.0282(4) Uani 1 1 d
H11 H -0.494(3) 0.300(3) 0.4504(5) 0.037(5) Uiso 1 1 d
C12 C -0.3197(3) 0.19629(19) 0.41066(4) 0.0224(3) Uani 1 1 d
H12 H -0.407(3) 0.239(2) 0.3921(5) 0.030(5) Uiso 1 1 d
C13 C 0.2370(3) 0.4894(2) 0.36016(4) 0.0197(3) Uani 1 1 d
H13 H 0.120(3) 0.551(2) 0.3523(5) 0.022(5) Uiso 1 1 d
C14 C 0.3027(3) 0.56300(18) 0.39464(4) 0.0238(4) Uani 1 1 d
C15 C 0.1627(3) 0.5503(2) 0.42216(5) 0.0314(4) Uani 1 1 d
H15 H 0.030(3) 0.493(3) 0.4193(5) 0.036(6) Uiso 1 1 d
C16 C 0.2115(4) 0.6200(3) 0.45393(5) 0.0466(6) Uani 1 1 d
H16 H 0.103(4) 0.604(3) 0.4736(7) 0.056(7) Uiso 1 1 d
C17 C 0.4001(5) 0.7048(3) 0.45848(6) 0.0587(8) Uani 1 1 d
H17 H 0.429(4) 0.759(3) 0.4796(7) 0.065(8) Uiso 1 1 d
C18 C 0.5385(4) 0.7184(3) 0.43187(7) 0.0536(7) Uani 1 1 d
H18 H 0.670(5) 0.777(3) 0.4349(8) 0.074(9) Uiso 1 1 d
C19 C 0.4928(3) 0.6460(2) 0.39982(5) 0.0366(5) Uani 1 1 d
H19 H 0.592(4) 0.656(3) 0.3807(6) 0.056(7) Uiso 1 1 d
C20 C 0.3996(3) 0.4961(2) 0.33173(5) 0.0284(4) Uani 1 1 d
H20B H 0.532(3) 0.430(2) 0.3376(5) 0.029(5) Uiso 1 1 d
H20A H 0.437(3) 0.622(3) 0.3265(5) 0.039(6) Uiso 1 1 d
H20C H 0.340(3) 0.441(3) 0.3091(6) 0.039(6) Uiso 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'
O O 0.0492 0.0322 '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'
K K 0.3868 1.0657 '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
F2 K O 135.62(4) 3_455 .
F2 K F1 84.25(3) 3_455 .
O K F1 83.24(3) . .
F2 K F3 88.55(3) 3_455 1_565
O K F3 104.40(3) . 1_565
F1 K F3 172.01(3) . 1_565
F2 K F3 120.25(3) 3_455 3
O K F3 93.43(3) . 3
F1 K F3 67.55(3) . 3
F3 K F3 113.65(2) 1_565 3
F2 K F1 120.86(3) 3_455 3
O K F1 102.97(3) . 3
F1 K F1 115.04(2) . 3
F3 K F1 66.01(3) 1_565 3
F3 K F1 47.70(2) 3 3
F2 K B 114.57(4) 3_455 3
O K B 107.93(4) . 3
F1 K B 90.40(4) . 3
F3 K B 89.45(4) 1_565 3
F3 K B 25.43(3) 3 3
F1 K B 25.51(3) 3 3
F2 K C5 67.95(3) 3_455 3
O K C5 153.70(4) . 3
F1 K C5 89.20(3) . 3
F3 K C5 84.87(3) 1_565 3
F3 K C5 60.51(3) 3 3
F1 K C5 57.84(3) 3 3
B K C5 46.75(4) 3 3
F2 K K 107.71(2) 3_455 3
O K K 105.27(3) . 3
F1 K K 147.97(2) . 3
F3 K K 32.74(2) 1_565 3
F3 K K 81.00(2) 3 3
F1 K K 33.301(17) 3 3
B K K 57.58(3) 3 3
C5 K K 69.38(3) 3 3
F2 K K 103.84(2) 3_455 3_545
O K K 89.36(3) . 3_545
F1 K K 35.13(2) . 3_545
F3 K K 145.23(2) 1_565 3_545
F3 K K 32.456(19) 3 3_545
F1 K K 79.940(19) 3 3_545
B K K 55.81(3) 3 3_545
C5 K K 70.64(3) 3 3_545
K K K 113.107(14) 3 3_545
B F1 K 145.59(9) . .
B F1 K 94.72(8) . 3_545
K F1 K 111.57(3) . 3_545
B F2 K 146.80(10) . 3_445
B F3 K 135.45(9) . 1_545
B F3 K 99.05(8) . 3_545
K F3 K 114.81(3) 1_545 3_545
C1 O K 148.46(10) . .
C1 N1 C13 122.41(13) . .
C1 N1 H1N 118.3(13) . .
C13 N1 H1N 118.1(13) . .
F2 B F1 107.59(13) . .
F2 B F3 107.14(13) . .
F1 B F3 105.21(12) . .
F2 B C4 113.61(13) . .
F1 B C4 112.32(13) . .
F3 B C4 110.49(13) . .
F2 B K 147.55(11) . 3_545
F1 B K 59.77(7) . 3_545
F3 B K 55.52(7) . 3_545
C4 B K 98.69(9) . 3_545
O C1 N1 121.27(14) . .
O C1 C2 123.78(14) . .
N1 C1 C2 114.92(13) . .
C7 C2 C1 106.06(11) . .
C7 C2 C6 114.79(12) . .
C1 C2 C6 108.84(12) . .
C7 C2 C3 114.07(13) . .
C1 C2 C3 110.22(12) . .
C6 C2 C3 102.82(12) . .
C4 C3 C2 107.35(12) . .
C4 C3 H3A 112.5(11) . .
C2 C3 H3A 108.9(11) . .
C4 C3 H3B 113.7(11) . .
C2 C3 H3B 107.6(11) . .
H3A C3 H3B 106.7(15) . .
C5 C4 C3 103.57(12) . .
C5 C4 B 114.85(13) . .
C3 C4 B 116.06(12) . .
C5 C4 H4 105.0(11) . .
C3 C4 H4 108.4(11) . .
B C4 H4 108.3(11) . .
C6 C5 C4 103.72(13) . .
C6 C5 K 155.51(10) . 3_545
C4 C5 K 98.97(9) . 3_545
C6 C5 H5A 111.9(10) . .
C4 C5 H5A 113.9(11) . .
K C5 H5A 65.7(10) 3_545 .
C6 C5 H5B 111.0(10) . .
C4 C5 H5B 111.5(11) . .
K C5 H5B 50.7(10) 3_545 .
H5A C5 H5B 105.0(14) . .
C5 C6 C2 102.51(12) . .
C5 C6 H6A 116.4(10) . .
C2 C6 H6A 113.1(10) . .
C5 C6 H6B 108.8(10) . .
C2 C6 H6B 107.2(10) . .
H6A C6 H6B 108.4(14) . .
C8 C7 C12 117.87(14) . .
C8 C7 C2 122.66(14) . .
C12 C7 C2 119.41(13) . .
C9 C8 C7 120.79(16) . .
C9 C8 H8 119.8(11) . .
C7 C8 H8 119.4(11) . .
C10 C9 C8 120.49(16) . .
C10 C9 H9 121.2(13) . .
C8 C9 H9 118.3(13) . .
C9 C10 C11 119.52(16) . .
C9 C10 H10 122.5(13) . .
C11 C10 H10 118.0(13) . .
C12 C11 C10 119.90(17) . .
C12 C11 H11 120.6(12) . .
C10 C11 H11 119.5(12) . .
C11 C12 C7 121.42(16) . .
C11 C12 H12 120.5(12) . .
C7 C12 H12 118.0(12) . .
N1 C13 C14 108.07(13) . .
N1 C13 C20 111.22(13) . .
C14 C13 C20 116.31(15) . .
N1 C13 H13 105.1(12) . .
C14 C13 H13 108.6(11) . .
C20 C13 H13 106.9(11) . .
C19 C14 C15 118.67(17) . .
C19 C14 C13 122.95(17) . .
C15 C14 C13 118.36(16) . .
C16 C15 C14 120.9(2) . .
C16 C15 H15 118.7(12) . .
C14 C15 H15 120.4(12) . .
C17 C16 C15 119.7(2) . .
C17 C16 H16 122.8(14) . .
C15 C16 H16 117.5(14) . .
C18 C17 C16 120.2(2) . .
C18 C17 H17 119.9(17) . .
C16 C17 H17 119.8(17) . .
C17 C18 C19 120.7(2) . .
C17 C18 H18 120.5(18) . .
C19 C18 H18 118.8(18) . .
C14 C19 C18 119.9(2) . .
C14 C19 H19 119.2(15) . .
C18 C19 H19 120.9(15) . .
C13 C20 H20B 112.9(11) . .
C13 C20 H20A 109.8(12) . .
H20B C20 H20A 109.3(15) . .
C13 C20 H20C 110.5(12) . .
H20B C20 H20C 106.4(16) . .
H20A C20 H20C 107.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K F2 2.5954(9) 3_455
K O 2.6236(11) .
K F1 2.7395(8) .
K F3 2.7432(9) 1_565
K F3 2.7644(10) 3
K F1 2.8710(10) 3
K B 3.3117(18) 3
K C5 3.3420(16) 3
K K 4.6401(4) 3
K K 4.6401(4) 3_545
F1 B 1.4309(19) .
F1 K 2.8710(10) 3_545
F2 B 1.410(2) .
F2 K 2.5954(9) 3_445
F3 B 1.4398(19) .
F3 K 2.7432(9) 1_545
F3 K 2.7644(10) 3_545
O C1 1.2337(18) .
N1 C1 1.348(2) .
N1 C13 1.464(2) .
N1 H1N 0.85(2) .
B C4 1.599(2) .
B K 3.3117(18) 3_545
C1 C2 1.5469(19) .
C2 C7 1.522(2) .
C2 C6 1.549(2) .
C2 C3 1.560(2) .
C3 C4 1.555(2) .
C3 H3A 0.958(18) .
C3 H3B 0.98(2) .
C4 C5 1.534(2) .
C4 H4 0.979(17) .
C5 C6 1.524(2) .
C5 K 3.3420(16) 3_545
C5 H5A 0.966(18) .
C5 H5B 0.999(19) .
C6 H6A 1.057(19) .
C6 H6B 1.001(17) .
C7 C8 1.396(2) .
C7 C12 1.398(2) .
C8 C9 1.394(2) .
C8 H8 0.94(2) .
C9 C10 1.383(3) .
C9 H9 0.92(2) .
C10 C11 1.390(3) .
C10 H10 1.02(2) .
C11 C12 1.389(2) .
C11 H11 0.98(2) .
C12 H12 0.97(2) .
C13 C14 1.519(2) .
C13 C20 1.520(2) .
C13 H13 0.94(2) .
C14 C19 1.389(3) .
C14 C15 1.400(3) .
C15 C16 1.386(3) .
C15 H15 0.97(2) .
C16 C17 1.384(4) .
C16 H16 1.04(3) .
C17 C18 1.367(4) .
C17 H17 0.94(3) .
C18 C19 1.401(3) .
C18 H18 0.96(3) .
C19 H19 0.98(3) .
C20 H20B 1.01(2) .
C20 H20A 1.03(2) .
C20 H20C 1.05(2) .
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
F2 K F1 B -98.69(16) 3_455 .
O K F1 B 38.65(16) . .
F3 K F1 B -124.5(2) 1_565 .
F3 K F1 B 135.20(16) 3 .
F1 K F1 B 139.84(16) 3 .
B K F1 B 146.66(14) 3 .
C5 K F1 B -166.60(16) 3 .
K K F1 B 146.75(14) 3 .
K K F1 B 137.20(17) 3_545 .
F2 K F1 K 124.11(4) 3_455 3_545
O K F1 K -98.56(4) . 3_545
F3 K F1 K 98.3(2) 1_565 3_545
F3 K F1 K -2.00(3) 3 3_545
F1 K F1 K 2.642(17) 3 3_545
B K F1 K 9.46(4) 3 3_545
C5 K F1 K 56.20(4) 3 3_545
K K F1 K 9.55(6) 3 3_545
F2 K O C1 118.36(19) 3_455 .
F1 K O C1 43.74(19) . .
F3 K O C1 -138.65(19) 1_565 .
F3 K O C1 -23.2(2) 3 .
F1 K O C1 -70.47(19) 3 .
B K O C1 -44.5(2) 3 .
C5 K O C1 -30.5(2) 3 .
K K O C1 -104.76(19) 3 .
K K O C1 9.05(19) 3_545 .
K F2 B F1 52.2(2) 3_445 .
K F2 B F3 -60.5(2) 3_445 .
K F2 B C4 177.17(10) 3_445 .
K F2 B K -8.7(3) 3_445 3_545
K F1 B F2 72.22(19) . .
K F1 B F2 -147.13(11) 3_545 .
K F1 B F3 -173.78(10) . .
K F1 B F3 -33.13(11) 3_545 .
K F1 B C4 -53.5(2) . .
K F1 B C4 87.12(12) 3_545 .
K F1 B K -140.66(15) . 3_545
K F3 B F2 -70.62(17) 1_545 .
K F3 B F2 149.26(10) 3_545 .
K F3 B F1 175.07(8) 1_545 .
K F3 B F1 34.94(11) 3_545 .
K F3 B C4 53.62(18) 1_545 .
K F3 B C4 -86.50(12) 3_545 .
K F3 B K 140.12(12) 1_545 3_545
K O C1 N1 99.2(2) . .
K O C1 C2 -82.9(2) . .
C13 N1 C1 O 8.0(2) . .
C13 N1 C1 C2 -170.00(13) . .
O C1 C2 C7 -114.88(16) . .
N1 C1 C2 C7 63.11(16) . .
O C1 C2 C6 121.12(16) . .
N1 C1 C2 C6 -60.89(16) . .
O C1 C2 C3 9.1(2) . .
N1 C1 C2 C3 -172.95(13) . .
C7 C2 C3 C4 -141.30(12) . .
C1 C2 C3 C4 99.53(14) . .
C6 C2 C3 C4 -16.37(15) . .
C2 C3 C4 C5 -10.85(15) . .
C2 C3 C4 B -137.67(13) . .
F2 B C4 C5 -174.61(12) . .
F1 B C4 C5 -52.20(17) . .
F3 B C4 C5 64.94(16) . .
K B C4 C5 8.60(13) 3_545 .
F2 B C4 C3 -53.65(18) . .
F1 B C4 C3 68.76(17) . .
F3 B C4 C3 -174.10(12) . .
K B C4 C3 129.56(11) 3_545 .
C3 C4 C5 C6 34.61(14) . .
B C4 C5 C6 162.19(12) . .
C3 C4 C5 K -136.11(9) . 3_545
B C4 C5 K -8.53(13) . 3_545
C4 C5 C6 C2 -45.58(14) . .
K C5 C6 C2 111.8(2) 3_545 .
C7 C2 C6 C5 162.04(12) . .
C1 C2 C6 C5 -79.31(14) . .
C3 C2 C6 C5 37.57(14) . .
C1 C2 C7 C8 -105.77(15) . .
C6 C2 C7 C8 14.4(2) . .
C3 C2 C7 C8 132.74(15) . .
C1 C2 C7 C12 71.34(17) . .
C6 C2 C7 C12 -168.46(14) . .
C3 C2 C7 C12 -50.16(18) . .
C12 C7 C8 C9 0.7(2) . .
C2 C7 C8 C9 177.81(14) . .
C7 C8 C9 C10 -0.5(2) . .
C8 C9 C10 C11 -0.2(3) . .
C9 C10 C11 C12 0.6(3) . .
C10 C11 C12 C7 -0.4(3) . .
C8 C7 C12 C11 -0.2(2) . .
C2 C7 C12 C11 -177.48(15) . .
C1 N1 C13 C14 136.02(15) . .
C1 N1 C13 C20 -95.17(18) . .
N1 C13 C14 C19 131.32(16) . .
C20 C13 C14 C19 5.4(2) . .
N1 C13 C14 C15 -50.36(19) . .
C20 C13 C14 C15 -176.24(14) . .
C19 C14 C15 C16 0.4(2) . .
C13 C14 C15 C16 -177.97(15) . .
C14 C15 C16 C17 0.7(3) . .
C15 C16 C17 C18 -0.6(3) . .
C16 C17 C18 C19 -0.5(3) . .
C15 C14 C19 C18 -1.6(2) . .
C13 C14 C19 C18 176.76(17) . .
C17 C18 C19 C14 1.6(3) . .
