#------------------------------------------------------------------------------
#$Date: 2020-12-31 02:00:51 +0200 (Thu, 31 Dec 2020) $
#$Revision: 260261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135444.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_4135444
loop_
_publ_author_name
'Bhowal, Rohit'
'Balaraman, Anina Anju'
'Ghosh, Manasi'
'Dutta, Soma'
'Dey, Krishna Kishor'
'Chopra, Deepak'
_publ_section_title
;
 Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge
 Transfer Cocrystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11459
_journal_year                    2020
_chemical_formula_moiety         'H2 O, C7 H3 N3 O4, C24 H21 N3'
_chemical_formula_sum            'C31 H26 N6 O5'
_chemical_formula_weight         562.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2020-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.657(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.799(6)
_cell_length_b                   7.2045(13)
_cell_length_c                   28.780(5)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      3.75
_cell_volume                     5189.1(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1651
_diffrn_reflns_av_unetI/netI     0.2111
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21303
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.926
_diffrn_reflns_theta_min         3.561
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0088(9)
_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   0.985
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.0929
_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)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2819
_reflns_number_total             6436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CC2_100K.cif
_cod_data_source_block           cc2_100k
_cod_database_code               4135444
_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   0.993
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1S O 0.26706(13) -0.0835(4) 0.75613(12) 0.0389(8) Uani 1 1 d . . . . .
H1SA H 0.292(2) -0.189(7) 0.7597(18) 0.058 Uiso 1 1 d . U . . .
H1SB H 0.277(2) -0.018(7) 0.7866(19) 0.058 Uiso 1 1 d . U . . .
O1 O 0.29173(13) 0.6147(4) 0.49574(12) 0.0426(8) Uani 1 1 d . . . . .
O2 O 0.33331(13) 0.6930(4) 0.45332(11) 0.0428(8) Uani 1 1 d . . . . .
O3 O 0.57042(13) 0.6211(4) 0.62885(12) 0.0471(9) Uani 1 1 d . . . . .
O4 O 0.52619(13) 0.6537(4) 0.54283(12) 0.0440(8) Uani 1 1 d . . . . .
N1 N 0.33237(16) 0.6353(4) 0.49239(14) 0.0330(8) Uani 1 1 d . . . . .
N2 N 0.4317(2) 0.3696(5) 0.71588(17) 0.0584(13) Uani 1 1 d . . . . .
N3 N 0.52863(15) 0.6242(4) 0.58588(15) 0.0367(9) Uani 1 1 d . . . . .
N4 N 0.29149(18) 0.1714(5) 0.68646(14) 0.0369(9) Uani 1 1 d . . . . .
H4A H 0.323(2) 0.139(7) 0.687(2) 0.068(18) Uiso 1 1 d . . . . .
H4B H 0.276(2) 0.100(7) 0.704(2) 0.066(17) Uiso 1 1 d . . . . .
N5 N 0.16779(17) 0.8820(5) 0.24746(16) 0.0350(9) Uani 1 1 d . . . . .
H5A H 0.141(2) 0.897(6) 0.215(2) 0.060(16) Uiso 1 1 d . . . . .
H5B H 0.194(2) 0.984(7) 0.2628(18) 0.062(15) Uiso 1 1 d . . . . .
N6 N -0.18192(15) 0.2913(5) 0.33818(15) 0.0367(9) Uani 1 1 d . . . . .
H6A H -0.204(2) 0.198(8) 0.305(2) 0.092(19) Uiso 1 1 d . . . . .
H6B H -0.188(3) 0.253(8) 0.370(3) 0.11(2) Uiso 1 1 d . . . . .
C1 C 0.38420(17) 0.5904(5) 0.54052(16) 0.0319(10) Uani 1 1 d . . . . .
C2 C 0.38336(19) 0.5226(5) 0.58472(16) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.3472(17) 0.498(5) 0.5822(14) 0.027(10) Uiso 1 1 d . . . . .
C3 C 0.43199(18) 0.4920(5) 0.63116(16) 0.0344(11) Uani 1 1 d . . . . .
C4 C 0.43247(19) 0.4242(5) 0.67881(18) 0.0378(11) Uani 1 1 d . . . . .
C5 C 0.43047(18) 0.6209(5) 0.53900(17) 0.0304(10) Uani 1 1 d . . . . .
H5 H 0.4322(16) 0.659(5) 0.5086(15) 0.027(10) Uiso 1 1 d . . . . .
C6 C 0.47817(17) 0.5898(5) 0.58607(16) 0.0292(10) Uani 1 1 d . . . . .
C7 C 0.48010(19) 0.5290(5) 0.63283(18) 0.0351(11) Uani 1 1 d . . . . .
H7 H 0.515(2) 0.514(6) 0.6679(19) 0.057(14) Uiso 1 1 d . . . . .
C8 C 0.25171(17) 0.2174(5) 0.63423(15) 0.0276(9) Uani 1 1 d . . . . .
C9 C 0.19843(17) 0.2127(5) 0.61903(16) 0.0314(10) Uani 1 1 d . . . . .
H9 H 0.1870(19) 0.164(6) 0.6453(18) 0.053(14) Uiso 1 1 d . . . . .
C10 C 0.1598(2) 0.2692(5) 0.56776(16) 0.0322(10) Uani 1 1 d . . . . .
H10 H 0.1244(18) 0.259(5) 0.5601(15) 0.031(11) Uiso 1 1 d . . . . .
C11 C 0.17384(17) 0.3338(5) 0.53043(15) 0.0272(9) Uani 1 1 d . . . . .
C12 C 0.22803(17) 0.3372(5) 0.54692(16) 0.0301(10) Uani 1 1 d . . . . .
H12 H 0.2417(15) 0.377(5) 0.5229(14) 0.022(9) Uiso 1 1 d . . . . .
C13 C 0.2664(2) 0.2806(6) 0.59776(17) 0.0341(10) Uani 1 1 d . . . . .
H13 H 0.2993(19) 0.278(5) 0.6037(16) 0.035(13) Uiso 1 1 d . . . . .
C14 C 0.13250(16) 0.3936(5) 0.47539(15) 0.0271(9) Uani 1 1 d . . . . .
C15 C 0.14729(18) 0.4668(5) 0.43964(15) 0.0285(9) Uani 1 1 d . . . . .
H15 H 0.1864(18) 0.492(5) 0.4531(15) 0.034(11) Uiso 1 1 d . . . . .
C16 C 0.10850(17) 0.5207(5) 0.38735(15) 0.0290(10) Uani 1 1 d . . . . .
C17 C 0.05498(17) 0.4963(5) 0.37161(16) 0.0280(10) Uani 1 1 d . . . . .
H17 H 0.0302(18) 0.535(5) 0.3385(17) 0.043(12) Uiso 1 1 d . . . . .
C18 C 0.03867(16) 0.4213(4) 0.40597(15) 0.0261(9) Uani 1 1 d . . . . .
C19 C 0.07833(18) 0.3722(5) 0.45798(16) 0.0291(10) Uani 1 1 d . . . . .
H19 H 0.0667(15) 0.326(4) 0.4815(14) 0.020(10) Uiso 1 1 d . . . . .
C20 C 0.12520(16) 0.6064(5) 0.35106(15) 0.0303(10) Uani 1 1 d . . . . .
C21 C 0.17353(18) 0.7033(5) 0.37058(16) 0.0293(10) Uani 1 1 d . . . . .
H21 H 0.1992(19) 0.708(6) 0.4082(18) 0.050(13) Uiso 1 1 d . . . . .
C22 C 0.18731(18) 0.7952(5) 0.33670(16) 0.0306(10) Uani 1 1 d . . . . .
H22 H 0.2224(17) 0.866(5) 0.3528(15) 0.032(11) Uiso 1 1 d . . . . .
C23 C 0.15298(17) 0.7939(5) 0.28149(16) 0.0288(9) Uani 1 1 d . . . . .
C24 C 0.10616(18) 0.6941(5) 0.26167(18) 0.0323(10) Uani 1 1 d . . . . .
H24 H 0.0820(16) 0.681(5) 0.2258(16) 0.027(10) Uiso 1 1 d . . . . .
C25 C 0.09205(18) 0.6026(5) 0.29513(16) 0.0303(10) Uani 1 1 d . . . . .
H25 H 0.0602(17) 0.533(5) 0.2797(15) 0.029(11) Uiso 1 1 d . . . . .
C26 C -0.01883(16) 0.3905(5) 0.38819(15) 0.0269(9) Uani 1 1 d . . . . .
C27 C -0.05544(18) 0.3433(5) 0.33508(16) 0.0281(10) Uani 1 1 d . . . . .
H27 H -0.0424(16) 0.333(5) 0.3103(15) 0.023(10) Uiso 1 1 d . . . . .
C28 C -0.10840(18) 0.3082(5) 0.31915(17) 0.0301(10) Uani 1 1 d . . . . .
H28 H -0.1323(18) 0.275(5) 0.2836(18) 0.042(12) Uiso 1 1 d . . . . .
C29 C -0.12737(17) 0.3195(5) 0.35493(16) 0.0319(10) Uani 1 1 d . . . . .
C30 C -0.09129(18) 0.3701(5) 0.40778(16) 0.0325(10) Uani 1 1 d . . . . .
H30 H -0.1049(16) 0.371(5) 0.4332(15) 0.030(11) Uiso 1 1 d . . . . .
C31 C -0.03829(18) 0.4020(5) 0.42360(16) 0.0300(10) Uani 1 1 d . . . . .
H31 H -0.0133(16) 0.442(5) 0.4604(15) 0.027(10) 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 0.0033 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'
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
H1SA O1S H1SB 115(4) . . ?
O1 N1 C1 117.2(4) . . ?
O2 N1 O1 125.0(4) . . ?
O2 N1 C1 117.8(4) . . ?
O3 N3 C6 118.0(4) . . ?
O4 N3 O3 124.0(4) . . ?
O4 N3 C6 118.0(4) . . ?
H4A N4 H4B 124(4) . . ?
C8 N4 H4A 110(3) . . ?
C8 N4 H4B 110(3) . . ?
H5A N5 H5B 117(4) . . ?
C23 N5 H5A 113(3) . . ?
C23 N5 H5B 117(3) . . ?
H6A N6 H6B 109(5) . . ?
C29 N6 H6A 118(3) . . ?
C29 N6 H6B 112(4) . . ?
C2 C1 N1 118.1(4) . . ?
C5 C1 N1 118.6(4) . . ?
C5 C1 C2 123.3(4) . . ?
C1 C2 H2 119(2) . . ?
C1 C2 C3 118.3(4) . . ?
C3 C2 H2 123(2) . . ?
C2 C3 C4 119.7(4) . . ?
C7 C3 C2 121.0(4) . . ?
C7 C3 C4 119.3(4) . . ?
N2 C4 C3 178.5(5) . . ?
C1 C5 H5 125(2) . . ?
C1 C5 C6 116.8(4) . . ?
C6 C5 H5 118(2) . . ?
C5 C6 N3 118.0(4) . . ?
C5 C6 C7 122.8(4) . . ?
C7 C6 N3 119.2(4) . . ?
C3 C7 C6 117.8(4) . . ?
C3 C7 H7 119(3) . . ?
C6 C7 H7 123(3) . . ?
C9 C8 N4 121.7(4) . . ?
C9 C8 C13 118.6(4) . . ?
C13 C8 N4 119.6(4) . . ?
C8 C9 H9 119(3) . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 120(3) . . ?
C9 C10 H10 116(2) . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 123(2) . . ?
C10 C11 C14 121.7(4) . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C14 121.8(4) . . ?
C11 C12 H12 122(2) . . ?
C11 C12 C13 122.0(4) . . ?
C13 C12 H12 116(2) . . ?
C8 C13 C12 120.7(5) . . ?
C8 C13 H13 123(3) . . ?
C12 C13 H13 116(3) . . ?
C15 C14 C11 121.0(4) . . ?
C19 C14 C11 120.8(4) . . ?
C19 C14 C15 118.2(4) . . ?
C14 C15 H15 118(2) . . ?
C14 C15 C16 121.3(4) . . ?
C16 C15 H15 120(2) . . ?
C15 C16 C20 120.2(4) . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 C20 121.2(3) . . ?
C16 C17 H17 118(3) . . ?
C16 C17 C18 121.8(4) . . ?
C18 C17 H17 120(3) . . ?
C17 C18 C19 118.1(4) . . ?
C17 C18 C26 121.4(3) . . ?
C19 C18 C26 120.5(4) . . ?
C14 C19 C18 122.1(4) . . ?
C14 C19 H19 121(2) . . ?
C18 C19 H19 117(2) . . ?
C21 C20 C16 121.9(3) . . ?
C21 C20 C25 116.4(4) . . ?
C25 C20 C16 121.6(4) . . ?
C20 C21 H21 122(3) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 116(3) . . ?
C21 C22 H22 119(2) . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 120(2) . . ?
C22 C23 N5 120.3(4) . . ?
C24 C23 N5 121.4(4) . . ?
C24 C23 C22 118.1(4) . . ?
C23 C24 H24 124(3) . . ?
C23 C24 C25 121.6(4) . . ?
C25 C24 H24 114(2) . . ?
C20 C25 H25 120(2) . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 H25 118(2) . . ?
C27 C26 C18 121.3(4) . . ?
C31 C26 C18 121.6(3) . . ?
C31 C26 C27 117.1(4) . . ?
C26 C27 H27 118(2) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 121(2) . . ?
C27 C28 H28 120(3) . . ?
C27 C28 C29 121.3(4) . . ?
C29 C28 H28 119(3) . . ?
C28 C29 N6 121.3(4) . . ?
C28 C29 C30 117.9(4) . . ?
C30 C29 N6 120.7(4) . . ?
C29 C30 H30 117(2) . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 122(2) . . ?
C26 C31 H31 118(2) . . ?
C30 C31 C26 122.1(4) . . ?
C30 C31 H31 120(2) . . ?
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
O1S H1SA 1.02(5) . ?
O1S H1SB 0.91(5) . ?
O1 N1 1.230(5) . ?
O2 N1 1.212(4) . ?
O3 N3 1.227(4) . ?
O4 N3 1.224(4) . ?
N1 C1 1.485(5) . ?
N2 C4 1.148(6) . ?
N3 C6 1.477(6) . ?
N4 H4A 0.93(6) . ?
N4 H4B 0.97(6) . ?
N4 C8 1.406(5) . ?
N5 H5A 0.89(5) . ?
N5 H5B 0.98(5) . ?
N5 C23 1.399(5) . ?
N6 H6A 1.08(6) . ?
N6 H6B 1.05(7) . ?
N6 C29 1.412(6) . ?
C1 C2 1.374(6) . ?
C1 C5 1.372(6) . ?
C2 H2 1.02(4) . ?
C2 C3 1.394(6) . ?
C3 C4 1.449(6) . ?
C3 C7 1.388(6) . ?
C5 H5 0.94(4) . ?
C5 C6 1.390(6) . ?
C6 C7 1.390(6) . ?
C7 H7 1.01(5) . ?
C8 C9 1.372(6) . ?
C8 C13 1.389(6) . ?
C9 H9 1.02(5) . ?
C9 C10 1.399(6) . ?
C10 H10 0.93(4) . ?
C10 C11 1.402(6) . ?
C11 C12 1.389(6) . ?
C11 C14 1.498(5) . ?
C12 H12 0.99(4) . ?
C12 C13 1.389(6) . ?
C13 H13 0.87(5) . ?
C14 C15 1.397(6) . ?
C14 C19 1.391(6) . ?
C15 H15 1.01(4) . ?
C15 C16 1.414(5) . ?
C16 C17 1.386(6) . ?
C16 C20 1.483(6) . ?
C17 H17 0.91(4) . ?
C17 C18 1.396(6) . ?
C18 C19 1.407(5) . ?
C18 C26 1.488(6) . ?
C19 H19 0.95(4) . ?
C20 C21 1.402(6) . ?
C20 C25 1.408(5) . ?
C21 H21 0.96(4) . ?
C21 C22 1.389(6) . ?
C22 H22 1.02(4) . ?
C22 C23 1.396(5) . ?
C23 C24 1.378(6) . ?
C24 H24 0.92(4) . ?
C24 C25 1.383(6) . ?
C25 H25 0.94(4) . ?
C26 C27 1.403(5) . ?
C26 C31 1.387(6) . ?
C27 H27 0.96(4) . ?
C27 C28 1.381(6) . ?
C28 H28 0.94(4) . ?
C28 C29 1.386(6) . ?
C29 C30 1.401(6) . ?
C30 H30 0.99(4) . ?
C30 C31 1.379(6) . ?
C31 H31 0.98(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
O1 N1 C1 C2 2.4(5) . . . . ?
O1 N1 C1 C5 -176.7(3) . . . . ?
O2 N1 C1 C2 -179.2(3) . . . . ?
O2 N1 C1 C5 1.7(5) . . . . ?
O3 N3 C6 C5 170.4(3) . . . . ?
O3 N3 C6 C7 -9.3(5) . . . . ?
O4 N3 C6 C5 -9.8(5) . . . . ?
O4 N3 C6 C7 170.5(3) . . . . ?
N1 C1 C2 C3 -175.8(3) . . . . ?
N1 C1 C5 C6 175.5(3) . . . . ?
N3 C6 C7 C3 -177.9(3) . . . . ?
N4 C8 C9 C10 176.4(4) . . . . ?
N4 C8 C13 C12 -176.2(4) . . . . ?
N5 C23 C24 C25 178.2(4) . . . . ?
N6 C29 C30 C31 -178.4(4) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C1 C2 C3 C7 0.0(6) . . . . ?
C1 C5 C6 N3 -179.1(3) . . . . ?
C1 C5 C6 C7 0.6(5) . . . . ?
C2 C1 C5 C6 -3.6(6) . . . . ?
C2 C3 C7 C6 -2.7(6) . . . . ?
C4 C3 C7 C6 178.5(3) . . . . ?
C5 C1 C2 C3 3.3(6) . . . . ?
C5 C6 C7 C3 2.4(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C8 C13 C12 -0.2(6) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C9 C10 C11 C14 179.7(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C14 C15 176.6(3) . . . . ?
C10 C11 C14 C19 -5.4(5) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C11 C14 C15 C16 178.9(3) . . . . ?
C11 C14 C19 C18 -177.8(3) . . . . ?
C12 C11 C14 C15 -4.3(5) . . . . ?
C12 C11 C14 C19 173.7(4) . . . . ?
C13 C8 C9 C10 0.5(6) . . . . ?
C14 C11 C12 C13 -179.5(4) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C14 C15 C16 C20 177.1(3) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C15 C16 C20 C21 -25.8(6) . . . . ?
C15 C16 C20 C25 157.4(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C16 C17 C18 C26 -178.2(3) . . . . ?
C16 C20 C21 C22 -175.1(3) . . . . ?
C16 C20 C25 C24 175.3(4) . . . . ?
C17 C16 C20 C21 152.3(4) . . . . ?
C17 C16 C20 C25 -24.4(6) . . . . ?
C17 C18 C19 C14 -1.0(5) . . . . ?
C17 C18 C26 C27 32.8(5) . . . . ?
C17 C18 C26 C31 -149.1(4) . . . . ?
C18 C26 C27 C28 177.6(3) . . . . ?
C18 C26 C31 C30 -178.7(3) . . . . ?
C19 C14 C15 C16 0.9(5) . . . . ?
C19 C18 C26 C27 -146.1(4) . . . . ?
C19 C18 C26 C31 32.0(5) . . . . ?
C20 C16 C17 C18 -177.9(3) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C20 C25 C24 -1.6(6) . . . . ?
C21 C22 C23 N5 -178.1(4) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 2.4(6) . . . . ?
C23 C24 C25 C20 -0.5(6) . . . . ?
C25 C20 C21 C22 1.8(6) . . . . ?
C26 C18 C19 C14 177.9(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C26 C31 C30 -0.5(5) . . . . ?
C27 C28 C29 N6 177.3(3) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C31 -1.9(6) . . . . ?
C29 C30 C31 C26 1.7(6) . . . . ?
C31 C26 C27 C28 -0.6(5) . . . . ?
