#------------------------------------------------------------------------------
#$Date: 2021-02-05 11:48:04 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560281.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_1560281
loop_
_publ_author_name
'Kuno, Atsuko'
'Maeda, Hiromitsu'
_publ_section_title
;
 Nitro-Substituted Dipyrrolyldiketone BF₂ Complexes as
 Electronic-State-Adjustable Anion-Responsive π-Electronic Systems.
;
_journal_issue                   3
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              595
_journal_paper_doi               10.3390/molecules26030595
_journal_volume                  26
_journal_year                    2021
_chemical_formula_moiety         'C19 H23 B F2 I N3 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C21 H27 B F2 I N3 O5'
_chemical_formula_weight         577.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.579(2)
_cell_angle_beta                 94.035(2)
_cell_angle_gamma                108.412(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6034(2)
_cell_length_b                   9.0805(2)
_cell_length_c                   16.4248(4)
_cell_measurement_reflns_used    12518
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.1900
_cell_measurement_theta_min      2.7320
_cell_volume                     1190.09(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14450
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        64.993
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    11.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.401
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0760
_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)+(0.1912P)²+2.8438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3713
_reflns_number_total             3927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NO2_kuno_HMaeda_cif.cif
_cod_data_source_block           201110maeda4_rev
_cod_database_code               1560281
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29756(5) 0.53808(5) 0.94188(2) 0.0248(3) Uani 1 1 d . . . . .
F1 F 0.6351(5) 0.9737(5) 0.6283(3) 0.0221(9) Uani 1 1 d . . . . .
F2 F 0.3656(5) 0.9461(5) 0.5923(3) 0.0230(9) Uani 1 1 d . . . . .
O3 O 0.4320(6) 0.7521(5) 0.6517(3) 0.0180(10) Uani 1 1 d . . . . .
O4 O 0.4860(6) 0.7859(6) 0.5110(3) 0.0194(11) Uani 1 1 d . . . . .
O1 O 0.5599(8) 0.8742(6) 0.2366(3) 0.0299(13) Uani 1 1 d . U . . .
O2 O 0.4269(8) 0.6785(7) 0.1341(3) 0.0311(13) Uani 1 1 d . U . . .
N1 N 0.4393(7) 0.7072(7) 0.3495(4) 0.0162(12) Uani 1 1 d . . . . .
H1 H 0.4977 0.8065 0.3714 0.019 Uiso 1 1 calc R U . . .
N2 N 0.3210(7) 0.5864(7) 0.7664(4) 0.0171(12) Uani 1 1 d . . . . .
H32 H 0.3760 0.6874 0.7858 0.021 Uiso 1 1 calc R U . . .
N3 N 0.4662(8) 0.7387(8) 0.2070(4) 0.0258(15) Uani 1 1 d . U . . .
C22 C 0.3831(8) 0.6408(8) 0.4828(4) 0.0158(14) Uani 1 1 d . . . . .
C23 C 0.1965(8) 0.3502(9) 0.6795(5) 0.0184(15) Uani 1 1 d . . . . .
C24 C 0.1889(9) 0.2921(8) 0.3535(4) 0.0194(15) Uani 1 1 d . . . . .
H4 H 0.2347 0.2804 0.4081 0.023 Uiso 1 1 calc R U . . .
H5 H 0.1993 0.2068 0.3104 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2875(8) 0.4511(8) 0.3360(4) 0.0150(13) Uani 1 1 d . . . . .
C26 C 0.4066(9) 0.6422(8) 0.2675(4) 0.0174(14) Uani 1 1 d . . . . .
C27 C 0.3393(9) 0.6042(8) 0.6220(5) 0.0156(14) Uani 1 1 d . . . . .
C28 C 0.2844(9) 0.5130(8) 0.6834(4) 0.0168(14) Uani 1 1 d . . . . .
C29 C 0.3037(9) 0.5460(8) 0.5354(4) 0.0155(14) Uani 1 1 d . . . . .
H3 H 0.2266 0.4434 0.5134 0.019 Uiso 1 1 calc R U . . .
C30 C 0.1813(9) 0.3303(9) 0.7619(4) 0.0188(15) Uani 1 1 d . . . . .
C31 C 0.3669(8) 0.5936(8) 0.3930(4) 0.0153(14) Uani 1 1 d . . . . .
C32 C 0.2532(9) 0.3641(9) 0.1747(5) 0.0244(16) Uani 1 1 d . U . A 3
H43 H 0.2354 0.2559 0.1849 0.029 Uiso 1 1 calc R U . A 3
H44 H 0.3386 0.3865 0.1368 0.029 Uiso 1 1 calc R U . A 3
C33 C 0.0924(10) 0.1807(9) 0.7914(5) 0.0258(17) Uani 1 1 d . . . . .
H33 H 0.0914 0.0882 0.7496 0.031 Uiso 1 1 calc R U . . .
H34 H 0.1546 0.1789 0.8441 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3138(9) 0.4804(9) 0.2553(5) 0.0175(15) Uani 1 1 d . . . . .
C35 C 0.2599(9) 0.4796(9) 0.8122(4) 0.0203(15) Uani 1 1 d . . . . .
C36 C 0.0058(10) 0.2744(10) 0.3542(5) 0.0279(17) Uani 1 1 d . . . . .
H12 H -0.0048 0.3595 0.3964 0.042 Uiso 1 1 calc R U . . .
H13 H -0.0537 0.1717 0.3674 0.042 Uiso 1 1 calc R U . . .
H14 H -0.0412 0.2808 0.2993 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1283(10) 0.2217(8) 0.6041(5) 0.0235(16) Uani 1 1 d . . . . .
H35 H 0.1202 0.1188 0.6194 0.028 Uiso 1 1 calc R U . . .
H36 H 0.2055 0.2394 0.5620 0.028 Uiso 1 1 calc R U . . .
C39 C -0.0824(10) 0.1647(9) 0.8056(5) 0.0296(18) Uani 1 1 d . . . . .
H37 H -0.0827 0.2552 0.8473 0.044 Uiso 1 1 calc R U . . .
H38 H -0.1323 0.0665 0.8254 0.044 Uiso 1 1 calc R U . . .
H39 H -0.1463 0.1619 0.7532 0.044 Uiso 1 1 calc R U . . .
C40 C -0.0418(10) 0.2137(11) 0.5658(5) 0.034(2) Uani 1 1 d . . . . .
H40 H -0.1202 0.1909 0.6063 0.050 Uiso 1 1 calc R U . . .
H41 H -0.0796 0.1296 0.5158 0.050 Uiso 1 1 calc R U . . .
H42 H -0.0347 0.3154 0.5508 0.050 Uiso 1 1 calc R U . . .
B1 B 0.4816(10) 0.8686(9) 0.5963(5) 0.0178(16) Uani 1 1 d . . . . .
C42 C 0.0921(11) 0.3709(12) 0.1326(5) 0.035(2) Uani 1 1 d . U . A 3
H45 H 0.0003 0.3199 0.1616 0.053 Uiso 1 1 calc R U . A 3
H46 H 0.0723 0.3155 0.0743 0.053 Uiso 1 1 calc R U . A 3
H47 H 0.1003 0.4817 0.1349 0.053 Uiso 1 1 calc R U . A 3
C50 C 0.208(2) 0.041(2) -0.0170(11) 0.0298(19) Uani 0.5 1 d . U P B -1
H24 H 0.1025 0.0251 -0.0503 0.045 Uiso 0.5 1 calc R U P B -1
H25 H 0.1864 -0.0088 0.0315 0.045 Uiso 0.5 1 calc R U P B -1
H26 H 0.2669 0.1547 0.0018 0.045 Uiso 0.5 1 calc R U P B -1
O6 O 0.4621(13) -0.0084(13) -0.0201(7) 0.0288(14) Uani 0.5 1 d . U P B -1
C53 C 0.720(2) -0.033(2) -0.0008(11) 0.0308(19) Uani 0.5 1 d . U P B -1
H27 H 0.7991 -0.0713 -0.0303 0.046 Uiso 0.5 1 calc R U P B -1
H28 H 0.7702 0.0800 0.0230 0.046 Uiso 0.5 1 calc R U P B -1
H29 H 0.6884 -0.0915 0.0440 0.046 Uiso 0.5 1 calc R U P B -1
C51 C 0.311(2) -0.0328(19) -0.0693(11) 0.0290(15) Uani 0.5 1 d . U P B -1
H30 H 0.2521 -0.1477 -0.0888 0.035 Uiso 0.5 1 calc R U P B -1
H31 H 0.3329 0.0164 -0.1186 0.035 Uiso 0.5 1 calc R U P B -1
C52 C 0.572(2) -0.0593(18) -0.0591(10) 0.0286(14) Uani 0.5 1 d . U P B -1
O7 O 0.5263(13) -0.1099(11) -0.1472(7) 0.0251(16) Uani 0.5 1 d . U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
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
C27 O3 B1 121.5(5) . . ?
C22 O4 B1 119.4(5) . . ?
C26 N1 C31 108.7(6) . . ?
C26 N1 H1 125.6 . . ?
C31 N1 H1 125.6 . . ?
C35 N2 C28 108.8(6) . . ?
C35 N2 H32 125.6 . . ?
C28 N2 H32 125.6 . . ?
O2 N3 O1 126.7(7) . . ?
O2 N3 C26 118.1(6) . . ?
O1 N3 C26 115.1(6) . . ?
O4 C22 C29 122.1(6) . . ?
O4 C22 C31 112.8(6) . . ?
C29 C22 C31 125.1(6) . . ?
C30 C23 C28 106.9(6) . . ?
C30 C23 C38 124.9(7) . . ?
C28 C23 C38 128.2(7) . . ?
C25 C24 C36 111.6(6) . . ?
C25 C24 H4 109.3 . . ?
C36 C24 H4 109.3 . . ?
C25 C24 H5 109.3 . . ?
C36 C24 H5 109.3 . . ?
H4 C24 H5 108.0 . . ?
C31 C25 C34 107.5(6) . . ?
C31 C25 C24 128.4(6) . . ?
C34 C25 C24 124.1(6) . . ?
N1 C26 C34 110.2(6) . . ?
N1 C26 N3 120.1(6) . . ?
C34 C26 N3 129.8(6) . . ?
O3 C27 C29 120.3(6) . . ?
O3 C27 C28 114.8(6) . . ?
C29 C27 C28 124.9(6) . . ?
N2 C28 C23 107.5(6) . . ?
N2 C28 C27 119.1(6) . . ?
C23 C28 C27 133.4(6) . . ?
C22 C29 C27 118.8(6) . . ?
C22 C29 H3 120.6 . . ?
C27 C29 H3 120.6 . . ?
C35 C30 C23 106.0(6) . . ?
C35 C30 C33 126.1(7) . . ?
C23 C30 C33 127.8(7) . . ?
N1 C31 C25 108.3(6) . . ?
N1 C31 C22 117.5(6) . . ?
C25 C31 C22 134.2(6) . . ?
C34 C32 C42 112.1(6) . . ?
C34 C32 H43 109.2 . . ?
C42 C32 H43 109.2 . . ?
C34 C32 H44 109.2 . . ?
C42 C32 H44 109.2 . . ?
H43 C32 H44 107.9 . . ?
C39 C33 C30 113.6(7) . . ?
C39 C33 H33 108.9 . . ?
C30 C33 H33 108.9 . . ?
C39 C33 H34 108.9 . . ?
C30 C33 H34 108.9 . . ?
H33 C33 H34 107.7 . . ?
C26 C34 C25 105.2(6) . . ?
C26 C34 C32 127.7(7) . . ?
C25 C34 C32 127.1(7) . . ?
N2 C35 C30 110.9(6) . . ?
N2 C35 I1 121.5(5) . . ?
C30 C35 I1 127.5(6) . . ?
C24 C36 H12 109.5 . . ?
C24 C36 H13 109.5 . . ?
H12 C36 H13 109.5 . . ?
C24 C36 H14 109.5 . . ?
H12 C36 H14 109.5 . . ?
H13 C36 H14 109.5 . . ?
C23 C38 C40 112.7(7) . . ?
C23 C38 H35 109.1 . . ?
C40 C38 H35 109.1 . . ?
C23 C38 H36 109.1 . . ?
C40 C38 H36 109.1 . . ?
H35 C38 H36 107.8 . . ?
C33 C39 H37 109.5 . . ?
C33 C39 H38 109.5 . . ?
H37 C39 H38 109.5 . . ?
C33 C39 H39 109.5 . . ?
H37 C39 H39 109.5 . . ?
H38 C39 H39 109.5 . . ?
C38 C40 H40 109.5 . . ?
C38 C40 H41 109.5 . . ?
H40 C40 H41 109.5 . . ?
C38 C40 H42 109.5 . . ?
H40 C40 H42 109.5 . . ?
H41 C40 H42 109.5 . . ?
F1 B1 F2 110.9(6) . . ?
F1 B1 O4 109.8(6) . . ?
F2 B1 O4 108.7(6) . . ?
F1 B1 O3 108.5(6) . . ?
F2 B1 O3 108.9(6) . . ?
O4 B1 O3 110.2(5) . . ?
C32 C42 H45 109.5 . . ?
C32 C42 H46 109.5 . . ?
H45 C42 H46 109.5 . . ?
C32 C42 H47 109.5 . . ?
H45 C42 H47 109.5 . . ?
H46 C42 H47 109.5 . . ?
C51 C50 H24 109.5 . . ?
C51 C50 H25 109.5 . . ?
H24 C50 H25 109.5 . . ?
C51 C50 H26 109.5 . . ?
H24 C50 H26 109.5 . . ?
H25 C50 H26 109.5 . . ?
C52 O6 C51 115.8(12) . . ?
C52 C53 H27 109.5 . . ?
C52 C53 H28 109.5 . . ?
H27 C53 H28 109.5 . . ?
C52 C53 H29 109.5 . . ?
H27 C53 H29 109.5 . . ?
H28 C53 H29 109.5 . . ?
O6 C51 C50 108.5(14) . . ?
O6 C51 H30 110.0 . . ?
C50 C51 H30 110.0 . . ?
O6 C51 H31 110.0 . . ?
C50 C51 H31 110.0 . . ?
H30 C51 H31 108.4 . . ?
O6 C52 O7 113.6(14) . . ?
O6 C52 C53 110.5(14) . . ?
O7 C52 C53 135.6(14) . . ?
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
I1 C35 2.084(7) . ?
F1 B1 1.368(9) . ?
F2 B1 1.395(10) . ?
O3 C27 1.315(8) . ?
O3 B1 1.490(9) . ?
O4 C22 1.317(8) . ?
O4 B1 1.484(9) . ?
O1 N3 1.232(9) . ?
O2 N3 1.205(9) . ?
N1 C26 1.348(9) . ?
N1 C31 1.365(9) . ?
N1 H1 0.8800 . ?
N2 C35 1.326(10) . ?
N2 C28 1.381(9) . ?
N2 H32 0.8800 . ?
N3 C26 1.448(10) . ?
C22 C29 1.383(10) . ?
C22 C31 1.450(10) . ?
C23 C30 1.404(11) . ?
C23 C28 1.420(10) . ?
C23 C38 1.492(10) . ?
C24 C25 1.512(10) . ?
C24 C36 1.534(11) . ?
C24 H4 0.9900 . ?
C24 H5 0.9900 . ?
C25 C31 1.403(10) . ?
C25 C34 1.413(10) . ?
C26 C34 1.405(10) . ?
C27 C29 1.408(10) . ?
C27 C28 1.424(10) . ?
C29 H3 0.9500 . ?
C30 C35 1.396(10) . ?
C30 C33 1.510(10) . ?
C32 C34 1.494(10) . ?
C32 C42 1.528(12) . ?
C32 H43 0.9900 . ?
C32 H44 0.9900 . ?
C33 C39 1.503(12) . ?
C33 H33 0.9900 . ?
C33 H34 0.9900 . ?
C36 H12 0.9800 . ?
C36 H13 0.9800 . ?
C36 H14 0.9800 . ?
C38 C40 1.526(12) . ?
C38 H35 0.9900 . ?
C38 H36 0.9900 . ?
C39 H37 0.9800 . ?
C39 H38 0.9800 . ?
C39 H39 0.9800 . ?
C40 H40 0.9800 . ?
C40 H41 0.9800 . ?
C40 H42 0.9800 . ?
C42 H45 0.9800 . ?
C42 H46 0.9800 . ?
C42 H47 0.9800 . ?
C50 C51 1.51(2) . ?
C50 H24 0.9800 . ?
C50 H25 0.9800 . ?
C50 H26 0.9800 . ?
O6 C52 1.34(2) . ?
O6 C51 1.41(2) . ?
C53 C52 1.47(3) . ?
C53 H27 0.9800 . ?
C53 H28 0.9800 . ?
C53 H29 0.9800 . ?
C51 H30 0.9900 . ?
C51 H31 0.9900 . ?
C52 O7 1.43(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.88 2.59 3.129(7) 120.1 2_676
N1 H1 F2 0.88 2.14 3.012(7) 172.1 2_676
N2 H32 O7 0.88 1.97 2.830(11) 164.0 1_566
C51 H31 O1 0.99 2.43 3.404(18) 167.9 2_665
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O4 C22 C29 -18.3(10) . . . . ?
B1 O4 C22 C31 162.9(6) . . . . ?
C36 C24 C25 C31 89.2(9) . . . . ?
C36 C24 C25 C34 -90.2(8) . . . . ?
C31 N1 C26 C34 -1.6(8) . . . . ?
C31 N1 C26 N3 178.6(6) . . . . ?
O2 N3 C26 N1 -176.0(7) . . . . ?
O1 N3 C26 N1 7.3(10) . . . . ?
O2 N3 C26 C34 4.1(12) . . . . ?
O1 N3 C26 C34 -172.6(7) . . . . ?
B1 O3 C27 C29 9.1(10) . . . . ?
B1 O3 C27 C28 -172.1(6) . . . . ?
C35 N2 C28 C23 -0.6(8) . . . . ?
C35 N2 C28 C27 -179.4(7) . . . . ?
C30 C23 C28 N2 0.5(8) . . . . ?
C38 C23 C28 N2 179.4(7) . . . . ?
C30 C23 C28 C27 179.0(8) . . . . ?
C38 C23 C28 C27 -2.1(14) . . . . ?
O3 C27 C28 N2 4.5(10) . . . . ?
C29 C27 C28 N2 -176.8(7) . . . . ?
O3 C27 C28 C23 -173.9(7) . . . . ?
C29 C27 C28 C23 4.8(13) . . . . ?
O4 C22 C29 C27 -2.6(11) . . . . ?
C31 C22 C29 C27 176.0(7) . . . . ?
O3 C27 C29 C22 7.5(10) . . . . ?
C28 C27 C29 C22 -171.2(7) . . . . ?
C28 C23 C30 C35 -0.2(9) . . . . ?
C38 C23 C30 C35 -179.1(7) . . . . ?
C28 C23 C30 C33 177.5(8) . . . . ?
C38 C23 C30 C33 -1.5(13) . . . . ?
C26 N1 C31 C25 0.8(8) . . . . ?
C26 N1 C31 C22 -178.1(6) . . . . ?
C34 C25 C31 N1 0.2(8) . . . . ?
C24 C25 C31 N1 -179.3(7) . . . . ?
C34 C25 C31 C22 178.9(7) . . . . ?
C24 C25 C31 C22 -0.6(13) . . . . ?
O4 C22 C31 N1 -8.3(9) . . . . ?
C29 C22 C31 N1 172.9(7) . . . . ?
O4 C22 C31 C25 173.1(7) . . . . ?
C29 C22 C31 C25 -5.7(13) . . . . ?
C35 C30 C33 C39 83.0(10) . . . . ?
C23 C30 C33 C39 -94.2(10) . . . . ?
N1 C26 C34 C25 1.6(8) . . . . ?
N3 C26 C34 C25 -178.5(7) . . . . ?
N1 C26 C34 C32 -179.2(7) . . . . ?
N3 C26 C34 C32 0.6(13) . . . . ?
C31 C25 C34 C26 -1.1(8) . . . . ?
C24 C25 C34 C26 178.5(7) . . . . ?
C31 C25 C34 C32 179.8(7) . . . . ?
C24 C25 C34 C32 -0.7(12) . . . . ?
C42 C32 C34 C26 -83.0(10) . . . . ?
C42 C32 C34 C25 96.0(9) . . . . ?
C28 N2 C35 C30 0.5(9) . . . . ?
C28 N2 C35 I1 176.9(5) . . . . ?
C23 C30 C35 N2 -0.2(9) . . . . ?
C33 C30 C35 N2 -177.9(7) . . . . ?
C23 C30 C35 I1 -176.3(5) . . . . ?
C33 C30 C35 I1 6.0(12) . . . . ?
C30 C23 C38 C40 94.5(9) . . . . ?
C28 C23 C38 C40 -84.2(9) . . . . ?
C22 O4 B1 F1 150.8(6) . . . . ?
C22 O4 B1 F2 -87.7(7) . . . . ?
C22 O4 B1 O3 31.4(9) . . . . ?
C27 O3 B1 F1 -147.3(6) . . . . ?
C27 O3 B1 F2 91.9(7) . . . . ?
C27 O3 B1 O4 -27.1(9) . . . . ?
C52 O6 C51 C50 -176.3(13) . . . . ?
C51 O6 C52 O7 8.3(19) . . . . ?
C51 O6 C52 C53 -177.6(14) . . . . ?
