#------------------------------------------------------------------------------
#$Date: 2022-09-22 04:11:30 +0300 (Thu, 22 Sep 2022) $
#$Revision: 278064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245525.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_7245525
loop_
_publ_author_name
'Han, Zhao'
'Jin, Jiaping'
'Woldegiorgis, Alemayehu Gashaw'
'Lin, Xufeng'
_publ_section_title
;
 Organocatalytic diastereo- and enantioselective conjugate addition of
 pyrazol-3-ones to 3-trifluoroethylidene oxindoles with a newly developed
 squaramide catalyst
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              27012
_journal_page_last               27021
_journal_paper_doi               10.1039/D2RA05088A
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H20 F3 N3 O2'
_chemical_formula_sum            'C26 H20 F3 N3 O2'
_chemical_formula_weight         463.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.879(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5944(5)
_cell_length_b                   7.9944(4)
_cell_length_c                   11.8474(5)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.81
_cell_volume                     1074.62(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.525
_diffrn_reflns_theta_min         3.813
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1606 before and 0.0985 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+0.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3728
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05088a2.cif
_cod_data_source_block           cu_220425_hz_1_0m
_cod_database_code               7245525
_shelx_shelxl_version_number     2018/3
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2A), C3(H3), C4(H4), C15(H15), C16(H16), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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
F1 F 0.72202(13) 0.17022(18) 0.76616(12) 0.0355(3) Uani 1 1 d . . . . .
F2 F 0.79705(12) 0.3585(2) 0.88862(13) 0.0405(4) Uani 1 1 d . . . . .
F3 F 0.63095(14) 0.2468(2) 0.89763(12) 0.0383(4) Uani 1 1 d . . . . .
O1 O 0.52860(16) 0.5657(3) 0.95920(15) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.38324(13) 0.3867(2) 0.82593(13) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.435757 0.444335 0.867899 0.044 Uiso 1 1 calc GR . . . .
N1 N 0.69704(18) 0.7198(3) 0.98834(17) 0.0329(5) Uani 1 1 d . . . . .
H1 H 0.697709 0.748571 1.060161 0.039 Uiso 1 1 calc R . . . .
N2 N 0.36195(16) 0.3102(2) 0.53130(15) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.32091(15) 0.3258(2) 0.63208(15) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.8269(2) 0.7338(3) 0.7399(2) 0.0326(6) Uani 1 1 d . . . . .
H1A H 0.806806 0.692783 0.663105 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9300(2) 0.8250(4) 0.7774(2) 0.0398(6) Uani 1 1 d . . . . .
H2A H 0.981700 0.844061 0.726018 0.048 Uiso 1 1 calc R . . . .
C3 C 0.9582(2) 0.8883(4) 0.8884(2) 0.0442(7) Uani 1 1 d . . . . .
H3 H 1.028800 0.950682 0.911859 0.053 Uiso 1 1 calc R . . . .
C4 C 0.8850(2) 0.8622(4) 0.9661(2) 0.0418(6) Uani 1 1 d . . . . .
H4 H 0.903158 0.907007 1.041976 0.050 Uiso 1 1 calc R . . . .
C5 C 0.7843(2) 0.7678(3) 0.9276(2) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.7548(2) 0.7043(3) 0.81649(19) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.6386(2) 0.6122(3) 0.80241(19) 0.0242(5) Uani 1 1 d . . . . .
H7 H 0.578680 0.683763 0.751649 0.029 Uiso 1 1 calc R . . . .
C8 C 0.6128(2) 0.6252(3) 0.9240(2) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.63281(18) 0.4380(3) 0.74311(18) 0.0226(5) Uani 1 1 d . . . . .
H9 H 0.680120 0.449690 0.681859 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6948(2) 0.3034(3) 0.82403(19) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.51166(18) 0.3839(3) 0.68063(18) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.47591(18) 0.3468(3) 0.56120(18) 0.0210(4) Uani 1 1 d . . . . .
C13 C 0.40864(19) 0.3693(3) 0.72209(18) 0.0226(4) Uani 1 1 d . . . . .
C14 C 0.54552(18) 0.3492(3) 0.46962(17) 0.0222(5) Uani 1 1 d . . . . .
C15 C 0.5041(2) 0.4385(3) 0.36818(19) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.432887 0.500362 0.360125 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5649(2) 0.4387(3) 0.27898(19) 0.0263(5) Uani 1 1 d . . . . .
H16 H 0.534490 0.499953 0.210623 0.032 Uiso 1 1 calc R . . . .
C17 C 0.66992(19) 0.3502(3) 0.28814(18) 0.0259(5) Uani 1 1 d . . . . .
C18 C 0.7114(2) 0.2610(3) 0.3890(2) 0.0279(5) Uani 1 1 d . . . . .
H18 H 0.782537 0.199124 0.396639 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6510(2) 0.2605(3) 0.47900(19) 0.0249(5) Uani 1 1 d . . . . .
H19 H 0.681619 0.199376 0.547363 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7360(2) 0.3525(4) 0.1909(2) 0.0394(6) Uani 1 1 d . . . . .
H20A H 0.679578 0.352305 0.116870 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.786373 0.253224 0.195968 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.784823 0.453388 0.196680 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.20199(19) 0.2841(3) 0.63352(18) 0.0241(5) Uani 1 1 d . . . . .
C22 C 0.1390(2) 0.3746(3) 0.7014(2) 0.0298(5) Uani 1 1 d . . . . .
H22 H 0.174908 0.465486 0.747181 0.036 Uiso 1 1 calc R . . . .
C23 C 0.0229(2) 0.3300(4) 0.7012(2) 0.0370(6) Uani 1 1 d . . . . .
H23 H -0.020557 0.389988 0.747775 0.044 Uiso 1 1 calc R . . . .
C24 C -0.0294(2) 0.1990(4) 0.6335(2) 0.0409(7) Uani 1 1 d . . . . .
H24 H -0.108862 0.169616 0.633229 0.049 Uiso 1 1 calc R . . . .
C25 C 0.0336(2) 0.1104(4) 0.5659(2) 0.0370(6) Uani 1 1 d . . . . .
H25 H -0.002825 0.020605 0.519371 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1498(2) 0.1523(3) 0.56593(19) 0.0284(5) Uani 1 1 d . . . . .
H26 H 0.193222 0.091122 0.519926 0.034 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 0.0181 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'
F F 0.0727 0.0534 '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
C13 O2 H2 109.5 . . ?
C5 N1 H1 123.9 . . ?
C8 N1 H1 123.9 . . ?
C8 N1 C5 112.2(2) . . ?
C12 N2 N3 104.52(17) . . ?
N2 N3 C21 119.82(17) . . ?
C13 N3 N2 111.52(17) . . ?
C13 N3 C21 128.43(18) . . ?
C2 C1 H1A 120.7 . . ?
C6 C1 H1A 120.7 . . ?
C6 C1 C2 118.6(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 N1 128.7(2) . . ?
C4 C5 C6 122.6(2) . . ?
C6 C5 N1 108.8(2) . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C7 131.2(2) . . ?
C5 C6 C7 108.8(2) . . ?
C6 C7 H7 106.3 . . ?
C6 C7 C8 101.81(18) . . ?
C6 C7 C9 116.10(19) . . ?
C8 C7 H7 106.3 . . ?
C8 C7 C9 119.09(19) . . ?
C9 C7 H7 106.3 . . ?
O1 C8 N1 124.0(2) . . ?
O1 C8 C7 127.8(2) . . ?
N1 C8 C7 108.2(2) . . ?
C7 C9 H9 105.4 . . ?
C10 C9 C7 112.22(18) . . ?
C10 C9 H9 105.4 . . ?
C11 C9 C7 115.30(18) . . ?
C11 C9 H9 105.4 . . ?
C11 C9 C10 112.21(19) . . ?
F1 C10 F2 106.19(18) . . ?
F1 C10 C9 111.76(18) . . ?
F2 C10 C9 111.97(19) . . ?
F3 C10 F1 106.61(19) . . ?
F3 C10 F2 106.37(18) . . ?
F3 C10 C9 113.46(18) . . ?
C12 C11 C9 126.79(18) . . ?
C13 C11 C9 129.24(19) . . ?
C13 C11 C12 103.84(19) . . ?
N2 C12 C11 112.44(18) . . ?
N2 C12 C14 118.04(18) . . ?
C11 C12 C14 129.49(18) . . ?
O2 C13 N3 118.70(18) . . ?
O2 C13 C11 133.6(2) . . ?
N3 C13 C11 107.68(18) . . ?
C15 C14 C12 119.69(19) . . ?
C15 C14 C19 117.94(19) . . ?
C19 C14 C12 122.34(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C20 120.5(2) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C20 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 120.6(2) . . ?
C26 C21 N3 118.7(2) . . ?
C26 C21 C22 120.7(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.5(2) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
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
F1 C10 1.339(3) . ?
F2 C10 1.345(3) . ?
F3 C10 1.334(3) . ?
O1 C8 1.233(3) . ?
O2 H2 0.8400 . ?
O2 C13 1.330(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.410(3) . ?
N1 C8 1.341(3) . ?
N2 N3 1.379(2) . ?
N2 C12 1.328(3) . ?
N3 C13 1.359(3) . ?
N3 C21 1.422(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.393(4) . ?
C1 C6 1.374(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.387(3) . ?
C6 C7 1.514(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.534(3) . ?
C7 C9 1.555(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.520(3) . ?
C9 C11 1.510(3) . ?
C11 C12 1.421(3) . ?
C11 C13 1.387(3) . ?
C12 C14 1.480(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.389(3) . ?
C17 C20 1.509(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(3) . ?
C21 C26 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
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
N1 C5 C6 C1 -179.8(2) . . . . ?
N1 C5 C6 C7 1.6(3) . . . . ?
N2 N3 C13 O2 -178.97(19) . . . . ?
N2 N3 C13 C11 0.2(3) . . . . ?
N2 N3 C21 C22 -144.5(2) . . . . ?
N2 N3 C21 C26 35.2(3) . . . . ?
N2 C12 C14 C15 49.6(3) . . . . ?
N2 C12 C14 C19 -128.4(2) . . . . ?
N3 N2 C12 C11 0.9(2) . . . . ?
N3 N2 C12 C14 -177.13(19) . . . . ?
N3 C21 C22 C23 -179.8(2) . . . . ?
N3 C21 C26 C25 -179.7(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C6 C7 C8 178.2(2) . . . . ?
C1 C6 C7 C9 47.2(4) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 N1 178.6(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C5 N1 C8 O1 178.6(2) . . . . ?
C5 N1 C8 C7 -3.5(3) . . . . ?
C5 C6 C7 C8 -3.4(3) . . . . ?
C5 C6 C7 C9 -134.4(2) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C6 C7 C8 O1 -178.0(2) . . . . ?
C6 C7 C8 N1 4.1(3) . . . . ?
C6 C7 C9 C10 77.0(2) . . . . ?
C6 C7 C9 C11 -152.81(19) . . . . ?
C7 C9 C10 F1 -160.54(18) . . . . ?
C7 C9 C10 F2 -41.5(2) . . . . ?
C7 C9 C10 F3 78.9(2) . . . . ?
C7 C9 C11 C12 119.6(2) . . . . ?
C7 C9 C11 C13 -55.7(3) . . . . ?
C8 N1 C5 C4 -178.8(3) . . . . ?
C8 N1 C5 C6 1.3(3) . . . . ?
C8 C7 C9 C10 -45.2(3) . . . . ?
C8 C7 C9 C11 85.0(2) . . . . ?
C9 C7 C8 O1 -48.9(4) . . . . ?
C9 C7 C8 N1 133.2(2) . . . . ?
C9 C11 C12 N2 -177.1(2) . . . . ?
C9 C11 C12 C14 0.7(4) . . . . ?
C9 C11 C13 O2 -4.6(4) . . . . ?
C9 C11 C13 N3 176.4(2) . . . . ?
C10 C9 C11 C12 -110.3(2) . . . . ?
C10 C9 C11 C13 74.5(3) . . . . ?
C11 C9 C10 F1 67.7(2) . . . . ?
C11 C9 C10 F2 -173.26(17) . . . . ?
C11 C9 C10 F3 -52.8(3) . . . . ?
C11 C12 C14 C15 -128.1(2) . . . . ?
C11 C12 C14 C19 53.9(3) . . . . ?
C12 N2 N3 C13 -0.7(2) . . . . ?
C12 N2 N3 C21 -175.69(19) . . . . ?
C12 C11 C13 O2 179.4(2) . . . . ?
C12 C11 C13 N3 0.4(2) . . . . ?
C12 C14 C15 C16 -177.7(2) . . . . ?
C12 C14 C19 C18 177.5(2) . . . . ?
C13 N3 C21 C22 41.4(3) . . . . ?
C13 N3 C21 C26 -138.8(2) . . . . ?
C13 C11 C12 N2 -0.8(2) . . . . ?
C13 C11 C12 C14 177.0(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C15 C16 C17 C20 -179.5(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C20 C17 C18 C19 179.3(2) . . . . ?
C21 N3 C13 O2 -4.5(3) . . . . ?
C21 N3 C13 C11 174.7(2) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
