#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:25:34 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572703.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_1572703
loop_
_publ_author_name
'Jin, Ke'
'Xiao, Zuo'
'Xie, Huidong'
'Shen, Xingxing'
'Wang, Jizheng'
'Chen, Xiangyu'
'Wang, Zhijie'
'Zhao, Zujin'
'Yan, Keyou'
'Ding, Yong'
'Ding, Liming'
_publ_section_title
;
 Tether-entangled conjugated helices.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              17128
_journal_page_last               17149
_journal_paper_doi               10.1039/d4sc04796f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H26 N2 O2'
_chemical_formula_sum            'C28 H26 N2 O2'
_chemical_formula_weight         422.51
_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             2022-09-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.388(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6414(4)
_cell_length_b                   10.4890(5)
_cell_length_c                   11.9877(6)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.71
_cell_measurement_theta_min      3.22
_cell_volume                     1081.76(9)
_computing_cell_refinement
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43791
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.751
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(18)
_refine_ls_extinction_coef       0.075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0500
_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)+(0.0977P)²+0.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6108
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04796f2.cif
_cod_data_source_block           220919c_2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572702--1572708.cif.
;
_cod_database_code               1572703
_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   0.960
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C17(H17), C18(H18),
 C19(H19), C20(H20)
;
_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
C1 C 0.4853(2) 0.31114(18) 0.87916(14) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.5772(2) 0.22145(17) 0.81775(14) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.5360(2) 0.09189(19) 0.81544(15) 0.0182(4) Uani 1 1 d . . . . .
H3 H 0.453994 0.063142 0.856600 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6142(2) 0.00585(18) 0.75361(15) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.587281 -0.081974 0.753296 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7331(2) 0.04901(18) 0.69153(16) 0.0189(4) Uani 1 1 d . . . . .
H5 H 0.786782 -0.009835 0.648826 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7731(2) 0.17657(18) 0.69189(15) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.853418 0.204641 0.648823 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6964(2) 0.26531(17) 0.75513(13) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.7374(2) 0.39951(16) 0.76035(14) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.6670(2) 0.47911(17) 0.83593(13) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.7311(2) 0.59884(17) 0.86215(13) 0.0134(3) Uani 1 1 d . . . . .
H10 H 0.698983 0.645140 0.924062 0.016 Uiso 1 1 calc R U . . .
C11 C 0.8423(2) 0.65102(17) 0.79791(13) 0.0126(3) Uani 1 1 d . . . . .
C12 C 0.8776(2) 0.58366(17) 0.70156(13) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.8399(2) 0.45534(17) 0.69121(14) 0.0142(3) Uani 1 1 d . . . . .
H13 H 0.884298 0.404943 0.636574 0.017 Uiso 1 1 calc R U . . .
C14 C 1.0224(2) 0.76170(18) 0.63267(14) 0.0149(3) Uani 1 1 d . . . . .
C15 C 1.0228(2) 0.81865(18) 0.74542(14) 0.0144(3) Uani 1 1 d . . . . .
C16 C 0.9240(2) 0.77090(17) 0.82312(14) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.9150(2) 0.8382(2) 0.92387(15) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.848494 0.808375 0.977038 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0025(3) 0.9477(2) 0.94604(16) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.995206 0.992329 1.014321 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1014(2) 0.9933(2) 0.86914(17) 0.0230(4) Uani 1 1 d . . . . .
H19 H 1.161305 1.068098 0.885273 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1112(2) 0.92898(19) 0.76978(15) 0.0189(4) Uani 1 1 d . . . . .
H20 H 1.178414 0.959622 0.717433 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4096(2) 0.5318(2) 0.90104(15) 0.0180(4) Uani 1 1 d . . . . .
H21A H 0.457852 0.617042 0.912303 0.022 Uiso 1 1 calc R U . . .
H21B H 0.360579 0.509498 0.969826 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2835(2) 0.5374(2) 0.80105(16) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.213544 0.463270 0.806100 0.025 Uiso 1 1 calc R U . . .
H22B H 0.220672 0.615272 0.808547 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3425(2) 0.5375(2) 0.68402(16) 0.0202(4) Uani 1 1 d . . . . .
H23A H 0.409823 0.461894 0.678186 0.024 Uiso 1 1 calc R U . . .
H23B H 0.251818 0.527248 0.627878 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4337(2) 0.6557(2) 0.65218(15) 0.0195(4) Uani 1 1 d . . . . .
H24A H 0.359795 0.725768 0.631485 0.023 Uiso 1 1 calc R U . . .
H24B H 0.503052 0.683711 0.718008 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5312(2) 0.6297(2) 0.55419(14) 0.0207(4) Uani 1 1 d . . . . .
H25A H 0.596683 0.553544 0.571909 0.025 Uiso 1 1 calc R U . . .
H25B H 0.460540 0.610034 0.486541 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6361(2) 0.7412(2) 0.52808(15) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.686857 0.774420 0.599676 0.025 Uiso 1 1 calc R U . . .
H26B H 0.569820 0.810151 0.493297 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7633(2) 0.7105(2) 0.45028(15) 0.0208(4) Uani 1 1 d . . . . .
H27A H 0.712850 0.675189 0.379367 0.025 Uiso 1 1 calc R U . . .
H27B H 0.814736 0.791173 0.431993 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8886(2) 0.61635(19) 0.49778(13) 0.0181(4) Uani 1 1 d . . . . .
H28A H 0.844995 0.529001 0.494973 0.022 Uiso 1 1 calc R U . . .
H28B H 0.976680 0.618076 0.450640 0.022 Uiso 1 1 calc R U . . .
N1 N 0.53191(18) 0.43690(15) 0.88297(12) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.94613(18) 0.64774(14) 0.61519(12) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.36697(17) 0.27684(15) 0.92133(12) 0.0232(3) Uani 1 1 d . . . . .
O2 O 1.08076(18) 0.81577(13) 0.55503(11) 0.0204(3) Uani 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N1 C1 C2 117.28(15) . . ?
O1 C1 C2 121.62(17) . . ?
O1 C1 N1 121.03(16) . . ?
C3 C2 C1 118.74(16) . . ?
C3 C2 C7 120.15(16) . . ?
C7 C2 C1 120.93(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.43(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.59(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.48(17) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.86(16) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 118.79(15) . . ?
C6 C7 C2 118.48(16) . . ?
C6 C7 C8 122.71(15) . . ?
C9 C8 C7 118.90(15) . . ?
C13 C8 C7 123.12(15) . . ?
C13 C8 C9 117.94(16) . . ?
C8 C9 N1 119.51(16) . . ?
C10 C9 C8 119.37(15) . . ?
C10 C9 N1 121.12(15) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.46(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.86(16) . . ?
C10 C11 C16 124.56(15) . . ?
C12 C11 C16 117.58(15) . . ?
C13 C12 C11 119.46(15) . . ?
C13 C12 N2 120.51(14) . . ?
N2 C12 C11 120.00(16) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.66(15) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C15 116.88(15) . . ?
O2 C14 C15 122.46(17) . . ?
O2 C14 N2 120.57(15) . . ?
C16 C15 C14 120.66(16) . . ?
C20 C15 C14 118.60(15) . . ?
C20 C15 C16 120.42(16) . . ?
C15 C16 C11 118.64(15) . . ?
C17 C16 C11 123.00(15) . . ?
C17 C16 C15 118.28(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.42(17) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.83(17) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.57(19) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.47(17) . . ?
C19 C20 H20 119.8 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N1 C21 H21A 109.2 . . ?
N1 C21 H21B 109.2 . . ?
N1 C21 C22 111.88(15) . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 115.99(15) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C22 116.73(17) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.26(16) . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.56(17) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C25 C26 C27 115.72(17) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C26 115.36(14) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N2 C28 C27 111.77(15) . . ?
N2 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
C1 N1 C9 122.41(14) . . ?
C1 N1 C21 115.93(15) . . ?
C9 N1 C21 118.31(15) . . ?
C12 N2 C28 117.63(14) . . ?
C14 N2 C12 122.14(14) . . ?
C14 N2 C28 116.83(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
C1 C2 1.472(2) . ?
C1 N1 1.379(2) . ?
C1 O1 1.236(2) . ?
C2 C3 1.404(3) . ?
C2 C7 1.408(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(2) . ?
C7 C8 1.451(2) . ?
C8 C9 1.411(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.397(2) . ?
C9 N1 1.414(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 C12 1.412(2) . ?
C11 C16 1.460(2) . ?
C12 C13 1.388(2) . ?
C12 N2 1.411(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(2) . ?
C14 N2 1.371(2) . ?
C14 O2 1.237(2) . ?
C15 C16 1.413(2) . ?
C15 C20 1.402(3) . ?
C16 C17 1.407(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.543(3) . ?
C21 N1 1.483(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.541(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N2 1.485(2) . ?
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
C1 C2 C3 C4 176.48(17) . . . . ?
C1 C2 C7 C6 -175.62(16) . . . . ?
C1 C2 C7 C8 5.7(2) . . . . ?
C2 C1 N1 C9 -3.5(2) . . . . ?
C2 C1 N1 C21 155.46(16) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C7 C8 C9 6.0(2) . . . . ?
C2 C7 C8 C13 -171.83(17) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C2 C7 C8 -179.29(16) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 178.30(18) . . . . ?
C6 C7 C8 C9 -172.71(17) . . . . ?
C6 C7 C8 C13 9.5(3) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C7 C8 C9 C10 164.39(15) . . . . ?
C7 C8 C9 N1 -16.2(2) . . . . ?
C7 C8 C13 C12 -178.55(17) . . . . ?
C8 C9 C10 C11 13.5(2) . . . . ?
C8 C9 N1 C1 15.2(3) . . . . ?
C8 C9 N1 C21 -143.23(17) . . . . ?
C9 C8 C13 C12 3.6(3) . . . . ?
C9 C10 C11 C12 4.9(2) . . . . ?
C9 C10 C11 C16 -175.46(16) . . . . ?
C10 C9 N1 C1 -165.37(16) . . . . ?
C10 C9 N1 C21 36.2(2) . . . . ?
C10 C11 C12 C13 -19.0(3) . . . . ?
C10 C11 C12 N2 159.00(16) . . . . ?
C10 C11 C16 C15 -174.11(16) . . . . ?
C10 C11 C16 C17 9.1(3) . . . . ?
C11 C12 C13 C8 14.8(3) . . . . ?
C11 C12 N2 C14 19.9(3) . . . . ?
C11 C12 N2 C28 -138.62(18) . . . . ?
C11 C16 C17 C18 176.15(18) . . . . ?
C12 C11 C16 C15 5.5(2) . . . . ?
C12 C11 C16 C17 -171.26(18) . . . . ?
C13 C8 C9 C10 -17.7(2) . . . . ?
C13 C8 C9 N1 161.69(16) . . . . ?
C13 C12 N2 C14 -162.13(17) . . . . ?
C13 C12 N2 C28 39.4(2) . . . . ?
C14 C15 C16 C11 10.8(2) . . . . ?
C14 C15 C16 C17 -172.30(17) . . . . ?
C14 C15 C20 C19 172.69(19) . . . . ?
C15 C14 N2 C12 -3.1(2) . . . . ?
C15 C14 N2 C28 155.55(16) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C11 C12 C13 161.34(16) . . . . ?
C16 C11 C12 N2 -20.7(2) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C20 C15 C16 C11 -175.80(17) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C21 C22 C23 C24 -66.9(2) . . . . ?
C22 C21 N1 C1 -66.3(2) . . . . ?
C22 C21 N1 C9 93.56(19) . . . . ?
C22 C23 C24 C25 161.12(16) . . . . ?
C23 C24 C25 C26 -174.14(16) . . . . ?
C24 C25 C26 C27 166.27(15) . . . . ?
C25 C26 C27 C28 -65.1(2) . . . . ?
C26 C27 C28 N2 -45.9(2) . . . . ?
C27 C28 N2 C12 95.36(18) . . . . ?
C27 C28 N2 C14 -64.3(2) . . . . ?
N1 C1 C2 C3 177.87(16) . . . . ?
N1 C1 C2 C7 -7.0(2) . . . . ?
N1 C9 C10 C11 -165.93(16) . . . . ?
N1 C21 C22 C23 -44.2(2) . . . . ?
N2 C12 C13 C8 -163.18(17) . . . . ?
N2 C14 C15 C16 -12.2(2) . . . . ?
N2 C14 C15 C20 174.28(16) . . . . ?
O1 C1 C2 C3 -5.4(3) . . . . ?
O1 C1 C2 C7 169.74(17) . . . . ?
O1 C1 N1 C9 179.75(16) . . . . ?
O1 C1 N1 C21 -21.3(2) . . . . ?
O2 C14 C15 C16 164.37(18) . . . . ?
O2 C14 C15 C20 -9.2(3) . . . . ?
O2 C14 N2 C12 -179.73(17) . . . . ?
O2 C14 N2 C28 -21.1(2) . . . . ?
