#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:30:32 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558305.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_1558305
loop_
_publ_author_name
'Labella, Jorge'
'Durán-Sampedro, Gonzalo'
'Martínez-Díaz, M. Victoria'
'Torres, Tomás'
_publ_section_title
;
 Annulative π-extension of BODIPYs made easy via gold(i)-catalyzed
 cycloisomerization
;
_journal_issue                   39
_journal_name_full               'Chemical Science'
_journal_page_first              10778
_journal_page_last               10785
_journal_paper_doi               10.1039/D0SC01054E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C34 H25 B F2 N2'
_chemical_formula_weight         510.37
_chemical_name_common            JL376-21_250K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.632(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6062(5)
_cell_length_b                   32.6033(10)
_cell_length_c                   7.6374(3)
_cell_measurement_reflns_used    4604
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      22.0493
_cell_measurement_theta_min      3.0797
_cell_volume                     2738.53(18)
_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  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27427
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense purple'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+0.2109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                3284
_reflns_number_total             5008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01054e2.cif
_cod_data_source_block           02816JorgeLabella
_cod_depositor_comments
'Adding full bibliography for 1558304--1558314.cif.'
_cod_database_code               1558305
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.5551(2) 0.45449(7) 0.2716(4) 0.0399(6) Uani d . . . 1 . .
C C1 0.4552(2) 0.41922(6) -0.0450(3) 0.0402(6) Uani d . . . 1 . .
H H1 0.408 0.4418 -0.1026 0.048 Uiso calc U . R 1 . .
C C2 0.4546(2) 0.38085(6) -0.1293(3) 0.0388(5) Uani d . . . 1 . .
C C3 0.5369(2) 0.35703(7) 0.0014(3) 0.0411(6) Uani d . . . 1 . .
H H3 0.557 0.3297 -0.0145 0.049 Uiso calc U . R 1 . .
C C4 0.58547(19) 0.38049(6) 0.1616(3) 0.0358(5) Uani d . . . 1 . .
C C5 0.67210(19) 0.37081(6) 0.3299(3) 0.0348(5) Uani d . . . 1 . .
C C6 0.7043(2) 0.39915(6) 0.4718(3) 0.0361(5) Uani d . . . 1 . .
C C7 0.7897(2) 0.39711(6) 0.6488(3) 0.0399(6) Uani d . . . 1 . .
H H7 0.8397 0.3745 0.6991 0.048 Uiso calc U . R 1 . .
C C8 0.7879(2) 0.43410(6) 0.7370(3) 0.0387(6) Uani d . . . 1 . .
C C9 0.6995(2) 0.45802(6) 0.6086(3) 0.0403(6) Uani d . . . 1 . .
H H9 0.6782 0.4848 0.6315 0.048 Uiso calc U . R 1 . .
C C10 0.3818(2) 0.36950(7) -0.3177(3) 0.0430(6) Uani d . . . 1 . .
C C11 0.3784(2) 0.39442(8) -0.4668(4) 0.0525(7) Uani d . . . 1 . .
H H11 0.4217 0.4193 -0.4454 0.063 Uiso calc U . R 1 . .
C C12 0.3132(2) 0.38353(10) -0.6458(4) 0.0646(8) Uani d . . . 1 . .
H H12 0.3138 0.4006 -0.7445 0.077 Uiso calc U . R 1 . .
C C13 0.2475(3) 0.34778(11) -0.6797(5) 0.0749(10) Uani d . . . 1 . .
H H13 0.2024 0.3405 -0.8015 0.09 Uiso calc U . R 1 . .
C C14 0.2478(3) 0.32268(9) -0.5352(5) 0.0707(9) Uani d . . . 1 . .
H H14 0.2022 0.2983 -0.559 0.085 Uiso calc U . R 1 . .
C C15 0.3141(2) 0.33271(7) -0.3547(4) 0.0537(7) Uani d . . . 1 . .
C C16 0.3099(3) 0.30616(9) -0.2081(5) 0.0696(9) Uani d . . . 1 . .
C C17 0.3063(3) 0.28426(11) -0.0879(7) 0.1041(13) Uani d . . . 1 . .
H H17 0.3034 0.2667 0.0083 0.125 Uiso calc U . R 1 . .
C C18 0.8608(2) 0.44714(6) 0.9232(3) 0.0401(6) Uani d . . . 1 . .
C C19 0.8065(2) 0.46904(7) 1.0313(4) 0.0503(6) Uani d . . . 1 . .
H H19 0.7231 0.4752 0.9845 0.06 Uiso calc U . R 1 . .
C C20 0.8727(3) 0.48200(9) 1.2062(4) 0.0635(8) Uani d . . . 1 . .
H H20 0.834 0.4966 1.2777 0.076 Uiso calc U . R 1 . .
C C21 0.9943(3) 0.47376(9) 1.2764(4) 0.0661(8) Uani d . . . 1 . .
H H21 1.0391 0.4826 1.3958 0.079 Uiso calc U . R 1 . .
C C22 1.0507(3) 0.45252(8) 1.1720(4) 0.0590(7) Uani d . . . 1 . .
H H22 1.1346 0.4473 1.2199 0.071 Uiso calc U . R 1 . .
C C23 0.9856(2) 0.43864(7) 0.9967(4) 0.0467(6) Uani d . . . 1 . .
C C24 1.0494(2) 0.41655(8) 0.8939(4) 0.0625(8) Uani d . . . 1 . .
C C25 1.1049(3) 0.39853(12) 0.8155(5) 0.0997(13) Uani d . . . 1 . .
H H25 1.1496 0.384 0.7525 0.12 Uiso calc U . R 1 . .
C C26 0.73283(19) 0.32967(6) 0.3525(3) 0.0339(5) Uani d . . . 1 . .
C C27 0.6752(2) 0.29507(6) 0.3933(3) 0.0411(6) Uani d . . . 1 . .
C C28 0.7324(2) 0.25726(7) 0.4017(3) 0.0459(6) Uani d . . . 1 . .
H H28 0.6938 0.2337 0.4273 0.055 Uiso calc U . R 1 . .
C C29 0.8431(2) 0.25305(6) 0.3740(3) 0.0441(6) Uani d . . . 1 . .
C C30 0.8982(2) 0.28804(7) 0.3399(3) 0.0446(6) Uani d . . . 1 . .
H H30 0.975 0.2858 0.324 0.054 Uiso calc U . R 1 . .
C C31 0.8461(2) 0.32643(6) 0.3279(3) 0.0392(6) Uani d . . . 1 . .
C C32 0.5553(3) 0.29797(8) 0.4289(5) 0.0704(9) Uani d . . . 1 . .
H H32A 0.5583 0.3202 0.5146 0.106 Uiso calc U . R 1 . .
H H32B 0.5391 0.2724 0.4815 0.106 Uiso calc U . R 1 . .
H H32C 0.4911 0.3032 0.3135 0.106 Uiso calc U . R 1 . .
C C33 0.9008(3) 0.21140(7) 0.3763(4) 0.0685(9) Uani d . . . 1 . .
H H33A 0.8533 0.1908 0.4142 0.103 Uiso calc U . R 1 . .
H H33B 0.9828 0.2117 0.4626 0.103 Uiso calc U . R 1 . .
H H33C 0.9032 0.2049 0.2535 0.103 Uiso calc U . R 1 . .
C C34 0.9102(2) 0.36363(7) 0.2859(4) 0.0615(8) Uani d . . . 1 . .
H H34A 0.856 0.3781 0.1806 0.092 Uiso calc U . R 1 . .
H H34B 0.9822 0.355 0.2576 0.092 Uiso calc U . R 1 . .
H H34C 0.9335 0.3817 0.3924 0.092 Uiso calc U . R 1 . .
F F1 0.44791(12) 0.46490(4) 0.3025(2) 0.0571(4) Uani d . . . 1 . .
F F2 0.60045(13) 0.48872(4) 0.2102(2) 0.0563(4) Uani d . . . 1 . .
N N1 0.53207(16) 0.41923(5) 0.1283(3) 0.0367(5) Uani d . . . 1 . .
N N2 0.64976(16) 0.43790(5) 0.4504(3) 0.0367(5) Uani d . . . 1 . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 B1 F1 . . 108.81(18) ?
F2 B1 N1 . . 111.0(2) ?
F1 B1 N1 . . 110.0(2) ?
F2 B1 N2 . . 110.0(2) ?
F1 B1 N2 . . 111.0(2) ?
N1 B1 N2 . . 106.05(16) ?
N1 C1 C2 . . 110.92(19) ?
N1 C1 H1 . . 124.5 ?
C2 C1 H1 . . 124.5 ?
C3 C2 C1 . . 105.6(2) ?
C3 C2 C10 . . 128.1(2) ?
C1 C2 C10 . . 126.3(2) ?
C2 C3 C4 . . 108.49(19) ?
C2 C3 H3 . . 125.8 ?
C4 C3 H3 . . 125.8 ?
C5 C4 N1 . . 121.44(19) ?
C5 C4 C3 . . 130.83(19) ?
N1 C4 C3 . . 107.73(19) ?
C6 C5 C4 . . 120.48(18) ?
C6 C5 C26 . . 120.6(2) ?
C4 C5 C26 . . 118.91(19) ?
C5 C6 N2 . . 120.9(2) ?
C5 C6 C7 . . 131.01(19) ?
N2 C6 C7 . . 108.07(18) ?
C8 C7 C6 . . 108.20(19) ?
C8 C7 H7 . . 125.9 ?
C6 C7 H7 . . 125.9 ?
C7 C8 C9 . . 105.3(2) ?
C7 C8 C18 . . 129.1(2) ?
C9 C8 C18 . . 125.58(19) ?
N2 C9 C8 . . 111.54(18) ?
N2 C9 H9 . . 124.2 ?
C8 C9 H9 . . 124.2 ?
C11 C10 C15 . . 117.7(2) ?
C11 C10 C2 . . 120.9(2) ?
C15 C10 C2 . . 121.4(2) ?
C12 C11 C10 . . 121.6(3) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C13 C12 C11 . . 120.1(3) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 119.7(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C15 . . 121.1(3) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C14 C15 C10 . . 119.7(3) ?
C14 C15 C16 . . 119.3(3) ?
C10 C15 C16 . . 120.9(3) ?
C17 C16 C15 . . 179.8(4) ?
C16 C17 H17 . . 180.0 ?
C19 C18 C23 . . 118.1(2) ?
C19 C18 C8 . . 119.7(2) ?
C23 C18 C8 . . 122.2(2) ?
C20 C19 C18 . . 121.1(2) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C21 C20 C19 . . 120.4(3) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C20 C21 C22 . . 119.8(3) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C21 C22 C23 . . 120.8(3) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C22 C23 C18 . . 119.7(2) ?
C22 C23 C24 . . 118.4(2) ?
C18 C23 C24 . . 121.8(2) ?
C25 C24 C23 . . 177.6(3) ?
C24 C25 H25 . . 180.0 ?
C31 C26 C27 . . 120.67(18) ?
C31 C26 C5 . . 118.85(18) ?
C27 C26 C5 . . 120.46(19) ?
C28 C27 C26 . . 118.0(2) ?
C28 C27 C32 . . 120.2(2) ?
C26 C27 C32 . . 121.8(2) ?
C29 C28 C27 . . 122.5(2) ?
C29 C28 H28 . . 118.8 ?
C27 C28 H28 . . 118.8 ?
C30 C29 C28 . . 117.5(2) ?
C30 C29 C33 . . 121.1(2) ?
C28 C29 C33 . . 121.4(2) ?
C29 C30 C31 . . 123.0(2) ?
C29 C30 H30 . . 118.5 ?
C31 C30 H30 . . 118.5 ?
C30 C31 C26 . . 118.3(2) ?
C30 C31 C34 . . 120.4(2) ?
C26 C31 C34 . . 121.28(19) ?
C27 C32 H32A . . 109.5 ?
C27 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C27 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C29 C33 H33A . . 109.5 ?
C29 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C29 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C1 N1 C4 . . 107.27(18) ?
C1 N1 B1 . . 127.43(18) ?
C4 N1 B1 . . 125.24(19) ?
C9 N2 C6 . . 106.85(18) ?
C9 N2 B1 . . 127.30(17) ?
C6 N2 B1 . . 125.77(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 F2 . 1.379(3) ?
B1 F1 . 1.380(3) ?
B1 N1 . 1.551(3) ?
B1 N2 . 1.551(3) ?
C1 N1 . 1.339(3) ?
C1 C2 . 1.406(3) ?
C1 H1 . 0.94 ?
C2 C3 . 1.379(3) ?
C2 C10 . 1.465(3) ?
C3 C4 . 1.400(3) ?
C3 H3 . 0.94 ?
C4 C5 . 1.392(3) ?
C4 N1 . 1.394(3) ?
C5 C6 . 1.382(3) ?
C5 C26 . 1.499(3) ?
C6 N2 . 1.399(2) ?
C6 C7 . 1.399(3) ?
C7 C8 . 1.385(3) ?
C7 H7 . 0.94 ?
C8 C9 . 1.407(3) ?
C8 C18 . 1.467(3) ?
C9 N2 . 1.334(3) ?
C9 H9 . 0.94 ?
C10 C11 . 1.390(3) ?
C10 C15 . 1.412(3) ?
C11 C12 . 1.380(4) ?
C11 H11 . 0.94 ?
C12 C13 . 1.372(4) ?
C12 H12 . 0.94 ?
C13 C14 . 1.373(5) ?
C13 H13 . 0.94 ?
C14 C15 . 1.386(4) ?
C14 H14 . 0.94 ?
C15 C16 . 1.428(5) ?
C16 C17 . 1.174(5) ?
C17 H17 . 0.94 ?
C18 C19 . 1.386(3) ?
C18 C23 . 1.403(3) ?
C19 C20 . 1.377(4) ?
C19 H19 . 0.94 ?
C20 C21 . 1.367(4) ?
C20 H20 . 0.94 ?
C21 C22 . 1.370(4) ?
C21 H21 . 0.94 ?
C22 C23 . 1.386(4) ?
C22 H22 . 0.94 ?
C23 C24 . 1.433(4) ?
C24 C25 . 1.169(4) ?
C25 H25 . 0.94 ?
C26 C31 . 1.389(3) ?
C26 C27 . 1.397(3) ?
C27 C28 . 1.392(3) ?
C27 C32 . 1.504(3) ?
C28 C29 . 1.374(3) ?
C28 H28 . 0.94 ?
C29 C30 . 1.373(3) ?
C29 C33 . 1.512(3) ?
C30 C31 . 1.381(3) ?
C30 H30 . 0.94 ?
C31 C34 . 1.510(3) ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C32 H32C . 0.97 ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C33 H33C . 0.97 ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C34 H34C . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 F2 3_665 0.94 2.40 3.240(2) 148.7 ?
C9 H9 F1 3_666 0.94 2.36 3.232(2) 154.8 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -0.7(3) ?
N1 C1 C2 C10 . . . . 180.0(2) ?
C1 C2 C3 C4 . . . . 0.4(3) ?
C10 C2 C3 C4 . . . . 179.7(2) ?
C2 C3 C4 C5 . . . . -179.2(2) ?
C2 C3 C4 N1 . . . . 0.0(3) ?
N1 C4 C5 C6 . . . . 2.4(3) ?
C3 C4 C5 C6 . . . . -178.5(2) ?
N1 C4 C5 C26 . . . . -175.59(19) ?
C3 C4 C5 C26 . . . . 3.5(4) ?
C4 C5 C6 N2 . . . . 0.7(3) ?
C26 C5 C6 N2 . . . . 178.70(19) ?
C4 C5 C6 C7 . . . . -178.1(2) ?
C26 C5 C6 C7 . . . . -0.1(4) ?
C5 C6 C7 C8 . . . . 179.3(2) ?
N2 C6 C7 C8 . . . . 0.3(2) ?
C6 C7 C8 C9 . . . . 0.1(3) ?
C6 C7 C8 C18 . . . . -179.6(2) ?
C7 C8 C9 N2 . . . . -0.5(3) ?
C18 C8 C9 N2 . . . . 179.2(2) ?
C3 C2 C10 C11 . . . . -130.3(3) ?
C1 C2 C10 C11 . . . . 48.9(3) ?
C3 C2 C10 C15 . . . . 48.8(3) ?
C1 C2 C10 C15 . . . . -132.0(2) ?
C15 C10 C11 C12 . . . . -1.1(3) ?
C2 C10 C11 C12 . . . . 178.0(2) ?
C10 C11 C12 C13 . . . . 1.3(4) ?
C11 C12 C13 C14 . . . . -0.6(4) ?
C12 C13 C14 C15 . . . . -0.4(4) ?
C13 C14 C15 C10 . . . . 0.6(4) ?
C13 C14 C15 C16 . . . . 178.7(3) ?
C11 C10 C15 C14 . . . . 0.1(3) ?
C2 C10 C15 C14 . . . . -179.0(2) ?
C11 C10 C15 C16 . . . . -178.0(2) ?
C2 C10 C15 C16 . . . . 2.9(3) ?
C7 C8 C18 C19 . . . . -138.7(3) ?
C9 C8 C18 C19 . . . . 41.7(3) ?
C7 C8 C18 C23 . . . . 42.1(4) ?
C9 C8 C18 C23 . . . . -137.5(2) ?
C23 C18 C19 C20 . . . . -0.3(4) ?
C8 C18 C19 C20 . . . . -179.5(2) ?
C18 C19 C20 C21 . . . . 0.6(4) ?
C19 C20 C21 C22 . . . . 0.1(5) ?
C20 C21 C22 C23 . . . . -1.0(5) ?
C21 C22 C23 C18 . . . . 1.3(4) ?
C21 C22 C23 C24 . . . . -179.9(3) ?
C19 C18 C23 C22 . . . . -0.7(3) ?
C8 C18 C23 C22 . . . . 178.5(2) ?
C19 C18 C23 C24 . . . . -179.3(2) ?
C8 C18 C23 C24 . . . . -0.2(4) ?
C6 C5 C26 C31 . . . . -80.9(3) ?
C4 C5 C26 C31 . . . . 97.1(3) ?
C6 C5 C26 C27 . . . . 100.5(3) ?
C4 C5 C26 C27 . . . . -81.5(3) ?
C31 C26 C27 C28 . . . . -2.3(3) ?
C5 C26 C27 C28 . . . . 176.2(2) ?
C31 C26 C27 C32 . . . . 177.2(2) ?
C5 C26 C27 C32 . . . . -4.3(4) ?
C26 C27 C28 C29 . . . . 0.9(4) ?
C32 C27 C28 C29 . . . . -178.7(2) ?
C27 C28 C29 C30 . . . . 1.1(4) ?
C27 C28 C29 C33 . . . . -177.5(2) ?
C28 C29 C30 C31 . . . . -1.7(4) ?
C33 C29 C30 C31 . . . . 176.8(2) ?
C29 C30 C31 C26 . . . . 0.3(4) ?
C29 C30 C31 C34 . . . . -178.6(2) ?
C27 C26 C31 C30 . . . . 1.8(3) ?
C5 C26 C31 C30 . . . . -176.8(2) ?
C27 C26 C31 C34 . . . . -179.3(2) ?
C5 C26 C31 C34 . . . . 2.2(3) ?
C2 C1 N1 C4 . . . . 0.7(2) ?
C2 C1 N1 B1 . . . . -176.7(2) ?
C5 C4 N1 C1 . . . . 178.86(19) ?
C3 C4 N1 C1 . . . . -0.4(2) ?
C5 C4 N1 B1 . . . . -3.7(3) ?
C3 C4 N1 B1 . . . . 177.1(2) ?
F2 B1 N1 C1 . . . . -62.0(3) ?
F1 B1 N1 C1 . . . . 58.4(3) ?
N2 B1 N1 C1 . . . . 178.55(19) ?
F2 B1 N1 C4 . . . . 121.0(2) ?
F1 B1 N1 C4 . . . . -118.6(2) ?
N2 B1 N1 C4 . . . . 1.6(3) ?
C8 C9 N2 C6 . . . . 0.7(3) ?
C8 C9 N2 B1 . . . . -176.1(2) ?
C5 C6 N2 C9 . . . . -179.7(2) ?
C7 C6 N2 C9 . . . . -0.6(2) ?
C5 C6 N2 B1 . . . . -2.9(3) ?
C7 C6 N2 B1 . . . . 176.2(2) ?
F2 B1 N2 C9 . . . . 57.8(3) ?
F1 B1 N2 C9 . . . . -62.7(3) ?
N1 B1 N2 C9 . . . . 177.8(2) ?
F2 B1 N2 C6 . . . . -118.4(2) ?
F1 B1 N2 C6 . . . . 121.1(2) ?
N1 B1 N2 C6 . . . . 1.6(3) ?
