#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:54:35 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243471.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_7243471
loop_
_publ_author_name
'Li, Chang'
'Wu, Di'
'Li, Jiulong'
'Ji, Xu'
'Qi, Luguang'
'Sun, Qin'
'Wang, Aiyu'
'Xie, Chuang'
'Gong, Junbo'
'Chen, Wei'
_publ_section_title
;
 Multicomponent crystals of clotrimazole: a combined theoretical and
 experimental study
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6977
_journal_page_last               6993
_journal_paper_doi               10.1039/D1CE00934F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H17 Cl N2, C7 H5 N O4'
_chemical_formula_sum            'C29 H22 Cl N3 O4'
_chemical_formula_weight         511.94
_chemical_name_common            'Clotrimazole  3-Nitrobenzoic acid'
_chemical_name_systematic
'1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazole  3-Nitrobenzoic acid'
_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   mixed
_audit_creation_date             2021-03-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.107(5)
_cell_angle_beta                 103.639(5)
_cell_angle_gamma                90.928(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7637(5)
_cell_length_b                   9.2884(5)
_cell_length_c                   15.7219(8)
_cell_measurement_reflns_used    8032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4750
_cell_measurement_theta_min      2.3020
_cell_volume                     1190.29(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.812
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       rod
_exptl_crystal_F_000             532
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+0.2076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5662
_reflns_number_total             7968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00934f2.cif
_cod_data_source_block           r20210127b
_cod_depositor_comments
'Adding full bibliography for 7243468--7243476.cif.'
_cod_database_code               7243471
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H1-O1
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C13(H13), C28(H28), C7(H7), C17(H17), C8(H8), C19(H19),
 C23(H23), C27(H27), C20(H20), C15(H15), C14(H14), C21(H21), C22(H22), C3(H3),
 C10(H10), C9(H9), C5(H5), C16(H16), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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
Cl01 Cl 0.50779(5) 0.76649(6) 0.86843(3) 0.02628(13) Uani 1 1 d . . . . .
O2 O 0.33475(18) 0.77758(19) 0.45969(11) 0.0363(4) Uani 1 1 d . . . . .
O1 O 0.2395(2) 0.61425(19) 0.51976(11) 0.0357(4) Uani 1 1 d D . . . .
N2 N 0.70324(18) 0.62795(17) 0.74400(10) 0.0191(3) Uani 1 1 d . . . . .
O3 O -0.0353(2) 1.0581(2) 0.30049(12) 0.0432(4) Uani 1 1 d . . . . .
N1 N 0.5221(2) 0.6318(2) 0.62004(11) 0.0282(4) Uani 1 1 d . . . . .
O4 O -0.2792(2) 1.0560(2) 0.30699(15) 0.0556(5) Uani 1 1 d . . . . .
N3 N -0.1468(2) 1.0146(2) 0.32487(12) 0.0333(4) Uani 1 1 d . . . . .
C25 C 0.7021(2) 0.8024(2) 0.93475(13) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.8238(2) 0.7171(2) 0.90965(12) 0.0181(3) Uani 1 1 d . . . . .
C29 C 0.9717(2) 0.7543(2) 0.97143(13) 0.0220(4) Uani 1 1 d . . . . .
H29 H 1.056060 0.702068 0.956662 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9566(2) 0.5326(2) 0.80303(12) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.7982(2) 0.5813(2) 0.82239(12) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.7101(2) 0.4452(2) 0.83429(12) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.7277(2) 0.9170(2) 1.01612(13) 0.0256(4) Uani 1 1 d . . . . .
H26 H 0.645130 0.972839 1.030231 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6661(2) 0.4508(2) 0.91442(13) 0.0219(4) Uani 1 1 d . . . . .
H13 H 0.683367 0.540524 0.961395 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9976(2) 0.8665(2) 1.05425(14) 0.0263(4) Uani 1 1 d . . . . .
H28 H 1.097017 0.886055 1.094567 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0317(2) 0.8608(2) 0.39922(13) 0.0251(4) Uani 1 1 d . . . . .
H7 H 0.111551 0.895757 0.378205 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6857(2) 0.3077(2) 0.76566(13) 0.0224(4) Uani 1 1 d . . . . .
H17 H 0.718751 0.300321 0.712699 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5792(2) 0.5520(2) 0.67617(13) 0.0229(4) Uani 1 1 d . . . . .
H8 H 0.538971 0.455270 0.669787 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0367(2) 0.4327(2) 0.84561(13) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.991614 0.393888 0.883429 0.028 Uiso 1 1 calc R U . . .
C23 C 1.0265(2) 0.5881(2) 0.74613(13) 0.0231(4) Uani 1 1 d . . . . .
H23 H 0.974730 0.653910 0.716408 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8757(3) 0.9490(2) 1.07666(13) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.892588 1.024969 1.131629 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0607(2) 0.7603(2) 0.45127(13) 0.0247(4) Uani 1 1 d . . . . .
C20 C 1.1824(2) 0.3904(2) 0.83253(14) 0.0249(4) Uani 1 1 d . . . . .
H20 H 1.233801 0.323428 0.861405 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5677(2) 0.1893(2) 0.85556(16) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.518778 0.104873 0.862152 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5961(2) 0.3224(2) 0.92509(15) 0.0283(4) Uani 1 1 d . . . . .
H14 H 0.568519 0.327117 0.979355 0.034 Uiso 1 1 calc R U . . .
C21 C 1.2516(2) 0.4472(2) 0.77674(14) 0.0267(4) Uani 1 1 d . . . . .
H21 H 1.349712 0.419519 0.768349 0.032 Uiso 1 1 calc R U . . .
C22 C 1.1731(2) 0.5458(2) 0.73350(14) 0.0270(4) Uani 1 1 d . . . . .
H22 H 1.218714 0.584030 0.695677 0.032 Uiso 1 1 calc R U . . .
C3 C -0.0616(3) 0.7091(2) 0.48148(14) 0.0285(4) Uani 1 1 d . . . . .
H3 H -0.043281 0.640917 0.515575 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1181(3) 0.9075(2) 0.37946(13) 0.0265(4) Uani 1 1 d . . . . .
C10 C 0.6141(2) 0.7667(2) 0.65275(13) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.601655 0.845572 0.626705 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7262(2) 0.7663(2) 0.72918(13) 0.0239(4) Uani 1 1 d . . . . .
H9 H 0.803043 0.843680 0.764531 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2255(3) 0.7179(2) 0.47690(13) 0.0276(4) Uani 1 1 d . . . . .
C5 C -0.2399(3) 0.8604(2) 0.41001(14) 0.0297(4) Uani 1 1 d . . . . .
H5 H -0.338885 0.895554 0.396759 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6125(2) 0.1819(2) 0.77602(15) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.593492 0.092124 0.729017 0.034 Uiso 1 1 calc R U . . .
C4 C -0.2105(3) 0.7592(3) 0.46096(15) 0.0317(5) Uani 1 1 d . . . . .
H4 H -0.291024 0.724629 0.481568 0.038 Uiso 1 1 calc R U . . .
H1 H 0.339(2) 0.620(4) 0.544(2) 0.068(11) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
C1 O1 H1 104(2) . . ?
C8 N2 C11 129.17(15) . . ?
C8 N2 C9 106.29(15) . . ?
C9 N2 C11 124.52(16) . . ?
C8 N1 C10 105.96(17) . . ?
O3 N3 C6 117.92(19) . . ?
O4 N3 O3 123.8(2) . . ?
O4 N3 C6 118.3(2) . . ?
C24 C25 Cl01 122.50(15) . . ?
C26 C25 Cl01 115.59(14) . . ?
C26 C25 C24 121.86(18) . . ?
C25 C24 C11 123.57(16) . . ?
C29 C24 C25 116.15(17) . . ?
C29 C24 C11 120.15(15) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.36(18) . . ?
C28 C29 H29 118.8 . . ?
C19 C18 C11 119.39(15) . . ?
C23 C18 C11 122.42(16) . . ?
C23 C18 C19 118.17(16) . . ?
N2 C11 C24 107.96(14) . . ?
N2 C11 C18 109.52(13) . . ?
N2 C11 C12 109.98(14) . . ?
C18 C11 C24 111.07(14) . . ?
C18 C11 C12 107.99(14) . . ?
C12 C11 C24 110.33(14) . . ?
C13 C12 C11 122.20(17) . . ?
C13 C12 C17 118.32(17) . . ?
C17 C12 C11 119.23(16) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.38(18) . . ?
C27 C26 H26 119.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.61(19) . . ?
C14 C13 H13 119.7 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.05(19) . . ?
C27 C28 H28 120.0 . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C2 118.61(19) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.55(18) . . ?
C16 C17 H17 119.7 . . ?
N2 C8 H8 124.1 . . ?
N1 C8 N2 111.83(17) . . ?
N1 C8 H8 124.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.14(18) . . ?
C20 C19 H19 119.4 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.49(18) . . ?
C22 C23 H23 119.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.16(19) . . ?
C28 C27 H27 120.4 . . ?
C7 C2 C3 119.43(19) . . ?
C7 C2 C1 118.03(19) . . ?
C3 C2 C1 122.46(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.31(18) . . ?
C21 C20 H20 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.62(19) . . ?
C16 C15 H15 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.31(19) . . ?
C15 C14 H14 119.8 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.25(18) . . ?
C22 C21 H21 120.4 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.63(18) . . ?
C21 C22 H22 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C7 C6 N3 118.02(19) . . ?
C5 C6 N3 119.08(19) . . ?
C5 C6 C7 122.89(19) . . ?
N1 C10 H10 125.3 . . ?
C9 C10 N1 109.36(18) . . ?
C9 C10 H10 125.3 . . ?
N2 C9 H9 126.7 . . ?
C10 C9 N2 106.55(18) . . ?
C10 C9 H9 126.7 . . ?
O2 C1 O1 124.5(2) . . ?
O2 C1 C2 121.74(19) . . ?
O1 C1 C2 113.75(19) . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C4 118.1(2) . . ?
C4 C5 H5 120.9 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
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
Cl01 C25 1.7461(19) . ?
O2 C1 1.218(3) . ?
O1 C1 1.312(2) . ?
O1 H1 0.860(18) . ?
N2 C11 1.491(2) . ?
N2 C8 1.352(2) . ?
N2 C9 1.388(2) . ?
O3 N3 1.231(3) . ?
N1 C8 1.321(2) . ?
N1 C10 1.377(3) . ?
O4 N3 1.223(3) . ?
N3 C6 1.473(3) . ?
C25 C24 1.405(2) . ?
C25 C26 1.386(3) . ?
C24 C29 1.396(2) . ?
C24 C11 1.552(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(3) . ?
C18 C11 1.538(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.395(2) . ?
C11 C12 1.548(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.400(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.401(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.392(3) . ?
C7 C6 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(3) . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(3) . ?
C27 H27 0.9300 . ?
C2 C3 1.397(3) . ?
C2 C1 1.495(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.378(3) . ?
C15 C16 1.381(3) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C6 C5 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(3) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
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
Cl01 C25 C24 C29 -177.11(13) . . . . ?
Cl01 C25 C24 C11 -1.3(3) . . . . ?
Cl01 C25 C26 C27 176.10(15) . . . . ?
N2 C11 C12 C13 -120.12(17) . . . . ?
N2 C11 C12 C17 65.7(2) . . . . ?
O3 N3 C6 C7 -0.7(3) . . . . ?
O3 N3 C6 C5 178.08(19) . . . . ?
N1 C10 C9 N2 0.2(2) . . . . ?
O4 N3 C6 C7 179.8(2) . . . . ?
O4 N3 C6 C5 -1.3(3) . . . . ?
N3 C6 C5 C4 179.76(18) . . . . ?
C25 C24 C29 C28 1.6(3) . . . . ?
C25 C24 C11 N2 48.0(2) . . . . ?
C25 C24 C11 C18 168.05(16) . . . . ?
C25 C24 C11 C12 -72.2(2) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C24 C29 C28 C27 -2.0(3) . . . . ?
C24 C11 C12 C13 -1.1(2) . . . . ?
C24 C11 C12 C17 -175.33(15) . . . . ?
C29 C24 C11 N2 -136.39(16) . . . . ?
C29 C24 C11 C18 -16.3(2) . . . . ?
C29 C24 C11 C12 103.40(18) . . . . ?
C29 C28 C27 C26 0.8(3) . . . . ?
C18 C11 C12 C13 120.42(17) . . . . ?
C18 C11 C12 C17 -53.8(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C23 C22 C21 0.4(3) . . . . ?
C11 N2 C8 N1 178.11(16) . . . . ?
C11 N2 C9 C10 -178.38(16) . . . . ?
C11 C24 C29 C28 -174.39(17) . . . . ?
C11 C18 C19 C20 -177.65(18) . . . . ?
C11 C18 C23 C22 177.32(18) . . . . ?
C11 C12 C13 C14 -175.63(16) . . . . ?
C11 C12 C17 C16 177.43(16) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C17 C16 C15 -2.3(3) . . . . ?
C26 C25 C24 C29 0.1(3) . . . . ?
C26 C25 C24 C11 175.89(17) . . . . ?
C13 C12 C17 C16 3.0(3) . . . . ?
C7 C2 C3 C4 -0.9(3) . . . . ?
C7 C2 C1 O2 5.9(3) . . . . ?
C7 C2 C1 O1 -175.04(17) . . . . ?
C7 C6 C5 C4 -1.5(3) . . . . ?
C17 C12 C13 C14 -1.4(3) . . . . ?
C8 N2 C11 C24 -135.99(18) . . . . ?
C8 N2 C11 C18 103.0(2) . . . . ?
C8 N2 C11 C12 -15.6(2) . . . . ?
C8 N2 C9 C10 0.0(2) . . . . ?
C8 N1 C10 C9 -0.3(2) . . . . ?
C19 C18 C11 N2 -155.16(16) . . . . ?
C19 C18 C11 C24 85.7(2) . . . . ?
C19 C18 C11 C12 -35.4(2) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C23 C18 C11 N2 26.8(2) . . . . ?
C23 C18 C11 C24 -92.4(2) . . . . ?
C23 C18 C11 C12 146.53(17) . . . . ?
C23 C18 C19 C20 0.5(3) . . . . ?
C2 C7 C6 N3 179.60(17) . . . . ?
C2 C7 C6 C5 0.8(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C3 C2 C1 O2 -170.77(19) . . . . ?
C3 C2 C1 O1 8.3(3) . . . . ?
C6 C7 C2 C3 0.3(3) . . . . ?
C6 C7 C2 C1 -176.38(18) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C10 N1 C8 N2 0.3(2) . . . . ?
C9 N2 C11 C24 42.0(2) . . . . ?
C9 N2 C11 C18 -79.0(2) . . . . ?
C9 N2 C11 C12 162.45(16) . . . . ?
C9 N2 C8 N1 -0.2(2) . . . . ?
C1 C2 C3 C4 175.73(19) . . . . ?
C16 C15 C14 C13 1.6(3) . . . . ?
