#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:44:51 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247479.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_7247479
loop_
_publ_author_name
'Liu, Mengjia'
'He, Ying'
'Wojtas, Lukasz'
'Shi, Xiaodong'
_publ_section_title
;
 Design and synthesis of covalently tethered “isoG-star” as
 a recyclable host for selective cesium separation
;
_journal_issue                   21
_journal_name_full               'Green Chemistry'
_journal_page_first              8494
_journal_page_last               8499
_journal_paper_doi               10.1039/D3GC02932H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C19 H17 N5 O2, C H4 O, H2 O'
_chemical_formula_sum            'C20 H23 N5 O4'
_chemical_formula_weight         397.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-06 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.7380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4448(3)
_cell_length_b                   8.3202(2)
_cell_length_c                   20.9237(6)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    134.68
_cell_measurement_theta_max      79.69
_cell_measurement_theta_min      4.04
_cell_volume                     1926.87(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      134.68
_diffrn_detector                 'Bruker Photon II CMOS detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27244
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.982
_diffrn_reflns_theta_min         4.035
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.8408.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0491
_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)+(0.0687P)²+1.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3524
_reflns_number_total             4101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc02932h2.cif
_cod_data_source_block           NonPH
_cod_depositor_comments
'Adding full bibliography for 7247479--7247480.cif.'
_cod_database_code               7247479
_shelx_shelxl_version_number     2019/1
_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   0.976
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 H41A-H31
 -2.2 with sigma of 0.02
 H31-O31
 0.85 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C23(H23), C24(H24)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.73357(14) 0.33060(18) 0.52981(7) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.753215 0.247883 0.508483 0.034 Uiso 1 1 calc R U . . .
H1B H 0.784261 0.411300 0.541337 0.034 Uiso 1 1 calc R U . . .
C2 C 0.62786(15) 0.33362(19) 0.54455(7) 0.0231(3) Uani 1 1 d . . . . .
N3 N 0.54895(13) 0.20956(17) 0.52697(7) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.43604(15) 0.19797(19) 0.54143(8) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.39706(13) 0.31637(16) 0.57487(7) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.47497(15) 0.43879(19) 0.59198(7) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.58696(15) 0.45788(19) 0.57883(7) 0.0228(3) Uani 1 1 d . . . . .
N8 N 0.63975(13) 0.60140(16) 0.60446(6) 0.0244(3) Uani 1 1 d . . . . .
C9 C 0.56140(15) 0.66836(19) 0.63283(7) 0.0233(3) Uani 1 1 d . . . . .
N10 N 0.45791(13) 0.57416(16) 0.62609(6) 0.0229(3) Uani 1 1 d . . . . .
O11 O 0.37493(12) 0.07483(14) 0.52175(6) 0.0303(3) Uani 1 1 d . . . . .
C12 C 0.58551(15) 0.8237(2) 0.66797(8) 0.0261(3) Uani 1 1 d . . . . .
C13 C 0.65927(17) 0.9334(2) 0.64625(9) 0.0307(4) Uani 1 1 d . . . . .
H13 H 0.685575 0.911182 0.607606 0.037 Uiso 1 1 calc R U . . .
C14 C 0.69445(19) 1.0755(2) 0.68121(10) 0.0352(4) Uani 1 1 d . . . . .
H14 H 0.744516 1.150095 0.666280 0.042 Uiso 1 1 calc R U . . .
C15 C 0.65649(18) 1.1080(2) 0.73767(10) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.680936 1.204570 0.761539 0.044 Uiso 1 1 calc R U . . .
C16 C 0.58304(18) 1.0000(2) 0.75935(10) 0.0377(4) Uani 1 1 d . . . . .
H16 H 0.556795 1.023226 0.797932 0.045 Uiso 1 1 calc R U . . .
C17 C 0.54736(17) 0.8577(2) 0.72502(9) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.497217 0.783794 0.740248 0.039 Uiso 1 1 calc R U . . .
C18 C 0.35114(15) 0.6028(2) 0.65011(8) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.280264 0.553982 0.618881 0.029 Uiso 1 1 calc R U . . .
H18B H 0.336880 0.720030 0.650939 0.029 Uiso 1 1 calc R U . . .
C19 C 0.36136(16) 0.53482(19) 0.71862(8) 0.0253(3) Uani 1 1 d . . . . .
C20 C 0.26779(16) 0.5608(2) 0.74890(9) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.196842 0.615431 0.725562 0.035 Uiso 1 1 calc R U . . .
C21 C 0.27741(17) 0.5074(2) 0.81315(9) 0.0305(4) Uani 1 1 d . . . . .
H21 H 0.212567 0.524880 0.833053 0.037 Uiso 1 1 calc R U . . .
C22 C 0.38078(16) 0.4290(2) 0.84833(8) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.47341(17) 0.4011(2) 0.81762(9) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.544313 0.346156 0.840825 0.038 Uiso 1 1 calc R U . . .
C24 C 0.46304(17) 0.4528(2) 0.75344(9) 0.0315(4) Uani 1 1 d . . . . .
H24 H 0.526670 0.431676 0.733003 0.038 Uiso 1 1 calc R U . . .
C25 C 0.39988(18) 0.3758(2) 0.91937(9) 0.0326(4) Uani 1 1 d . . . . .
H25A H 0.426300 0.262171 0.923040 0.039 Uiso 1 1 calc R U . . .
H25B H 0.465915 0.440672 0.947375 0.039 Uiso 1 1 calc R U . . .
O26 O 0.29667(14) 0.39023(16) 0.94423(7) 0.0353(3) Uani 1 1 d . . . . .
H26 H 0.283(3) 0.493(4) 0.9469(14) 0.060(8) Uiso 1 1 d . . . . .
O31 O 0.15397(13) 0.24023(17) 0.55195(7) 0.0368(3) Uani 1 1 d D . . . .
H31 H 0.2296(18) 0.274(4) 0.5672(12) 0.072(10) Uiso 1 1 d D . . . .
C32 C 0.0783(2) 0.3197(3) 0.58624(13) 0.0466(5) Uani 1 1 d . . . . .
H32A H 0.054(3) 0.434(4) 0.5699(17) 0.078(10) Uiso 1 1 d . . . . .
H32B H 0.115(3) 0.331(4) 0.6399(18) 0.083(11) Uiso 1 1 d . . . . .
H32C H -0.005(3) 0.264(5) 0.5842(18) 0.086(11) Uiso 1 1 d . . . . .
O41 O 0.13629(13) 0.37640(17) 0.42690(7) 0.0353(3) Uani 1 1 d . . . . .
H41A H 0.148(2) 0.321(3) 0.4633(11) 0.045(7) Uiso 1 1 d D . . . .
H41B H 0.204(3) 0.347(4) 0.4137(16) 0.070(9) Uiso 1 1 d . . . . .
H3 H 0.570(2) 0.134(3) 0.5061(12) 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'
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
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
N1 C2 N3 120.44(15) . . ?
N1 C2 C7 125.20(15) . . ?
N3 C2 C7 114.36(15) . . ?
C2 N3 C4 125.35(14) . . ?
C2 N3 H3 116.8(17) . . ?
C4 N3 H3 117.9(17) . . ?
N5 C4 N3 120.40(15) . . ?
O11 C4 N3 117.00(14) . . ?
O11 C4 N5 122.59(16) . . ?
C6 N5 C4 114.09(14) . . ?
N5 C6 C7 128.27(15) . . ?
N5 C6 N10 126.07(15) . . ?
N10 C6 C7 105.65(14) . . ?
C6 C7 C2 117.51(15) . . ?
N8 C7 C2 131.59(15) . . ?
N8 C7 C6 110.89(14) . . ?
C9 N8 C7 105.03(14) . . ?
N8 C9 N10 111.95(14) . . ?
N8 C9 C12 122.10(15) . . ?
N10 C9 C12 125.95(15) . . ?
C6 N10 C9 106.47(13) . . ?
C6 N10 C18 123.83(14) . . ?
C9 N10 C18 129.68(13) . . ?
C13 C12 C9 117.50(15) . . ?
C13 C12 C17 119.43(16) . . ?
C17 C12 C9 122.78(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.09(17) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.09(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.11(17) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.42(18) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.86(18) . . ?
C16 C17 H17 120.1 . . ?
N10 C18 H18A 108.9 . . ?
N10 C18 H18B 108.9 . . ?
N10 C18 C19 113.32(13) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 119.23(15) . . ?
C24 C19 C18 122.20(15) . . ?
C24 C19 C20 118.52(15) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.54(17) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.62(16) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 118.71(16) . . ?
C21 C22 C25 123.33(16) . . ?
C23 C22 C25 117.94(16) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.52(17) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 121.05(16) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C22 C25 H25A 108.7 . . ?
C22 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O26 C25 C22 114.34(16) . . ?
O26 C25 H25A 108.7 . . ?
O26 C25 H25B 108.7 . . ?
C25 O26 H26 107(2) . . ?
C32 O31 H31 109(2) . . ?
O31 C32 H32A 114.2(19) . . ?
O31 C32 H32B 115.6(19) . . ?
O31 C32 H32C 116(2) . . ?
H32A C32 H32B 105(3) . . ?
H32A C32 H32C 104(3) . . ?
H32B C32 H32C 101(3) . . ?
H41A O41 H41B 100(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
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.323(2) . ?
C2 N3 1.359(2) . ?
C2 C7 1.405(2) . ?
N3 C4 1.403(2) . ?
N3 H3 0.84(3) . ?
C4 N5 1.348(2) . ?
C4 O11 1.250(2) . ?
N5 C6 1.341(2) . ?
C6 C7 1.387(2) . ?
C6 N10 1.374(2) . ?
C7 N8 1.383(2) . ?
N8 C9 1.318(2) . ?
C9 N10 1.397(2) . ?
C9 C12 1.478(2) . ?
N10 C18 1.454(2) . ?
C12 C13 1.395(3) . ?
C12 C17 1.400(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 C23 1.392(3) . ?
C22 C25 1.512(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(2) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O26 1.412(2) . ?
O26 H26 0.87(3) . ?
O31 H31 0.890(18) . ?
O31 C32 1.420(3) . ?
C32 H32A 1.03(4) . ?
C32 H32B 1.10(4) . ?
C32 H32C 1.05(4) . ?
O41 H41A 0.87(2) . ?
O41 H41B 0.92(4) . ?
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 C2 N3 C4 178.27(15) . . . . ?
N1 C2 C7 C6 -177.92(15) . . . . ?
N1 C2 C7 N8 0.6(3) . . . . ?
C2 N3 C4 N5 0.6(2) . . . . ?
C2 N3 C4 O11 -179.67(15) . . . . ?
C2 C7 N8 C9 -178.49(17) . . . . ?
N3 C2 C7 C6 1.5(2) . . . . ?
N3 C2 C7 N8 -179.94(15) . . . . ?
N3 C4 N5 C6 -0.4(2) . . . . ?
C4 N5 C6 C7 0.9(2) . . . . ?
C4 N5 C6 N10 179.95(15) . . . . ?
N5 C6 C7 C2 -1.5(2) . . . . ?
N5 C6 C7 N8 179.62(15) . . . . ?
N5 C6 N10 C9 -179.99(15) . . . . ?
N5 C6 N10 C18 1.3(2) . . . . ?
C6 C7 N8 C9 0.13(17) . . . . ?
C6 N10 C18 C19 88.34(18) . . . . ?
C7 C2 N3 C4 -1.2(2) . . . . ?
C7 C6 N10 C9 -0.78(16) . . . . ?
C7 C6 N10 C18 -179.52(14) . . . . ?
C7 N8 C9 N10 -0.64(17) . . . . ?
C7 N8 C9 C12 178.43(14) . . . . ?
N8 C9 N10 C6 0.92(18) . . . . ?
N8 C9 N10 C18 179.56(14) . . . . ?
N8 C9 C12 C13 29.7(2) . . . . ?
N8 C9 C12 C17 -144.10(17) . . . . ?
C9 N10 C18 C19 -90.09(19) . . . . ?
C9 C12 C13 C14 -174.00(16) . . . . ?
C9 C12 C17 C16 173.73(17) . . . . ?
N10 C6 C7 C2 179.26(13) . . . . ?
N10 C6 C7 N8 0.43(17) . . . . ?
N10 C9 C12 C13 -151.41(16) . . . . ?
N10 C9 C12 C17 34.8(2) . . . . ?
N10 C18 C19 C20 176.81(15) . . . . ?
N10 C18 C19 C24 -0.6(2) . . . . ?
O11 C4 N5 C6 179.94(15) . . . . ?
C12 C9 N10 C6 -178.11(15) . . . . ?
C12 C9 N10 C18 0.5(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C12 -0.3(3) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C18 C19 C20 C21 -176.54(16) . . . . ?
C18 C19 C24 C23 175.74(16) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C19 C24 C23 -1.7(3) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C20 C21 C22 C25 176.62(17) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C21 C22 C25 O26 9.2(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C23 C22 C25 O26 -172.57(16) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C25 C22 C23 C24 -177.43(17) . . . . ?
