#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/42/4504264.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_4504264
loop_
_publ_author_name
'Cheney, Miranda L.'
'McManus, Gregory J.'
'Perman, Jason A.'
'Wang, Zhenqiang'
'Zaworotko, Michael J.'
_publ_section_title
;
 The Role of Cocrystals in Solid-State Synthesis: 
 Cocrystal-Controlled Solid-State Synthesis of Imides
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              616
_journal_paper_doi               10.1021/cg0701729
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C30 H20.66667 N4.66667 O8.66667'
_chemical_formula_weight         585.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.911(3)
_cell_angle_beta                 100.914(3)
_cell_angle_gamma                115.482(2)
_cell_formula_units_Z            3
_cell_length_a                   11.405(2)
_cell_length_b                   12.457(2)
_cell_length_c                   15.885(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1988.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.3156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3690
_reflns_number_gt                1689
_reflns_number_total             6138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0701729si20070219_052838.cif
_cod_data_source_block           mc3951f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1988.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C90 H62 N14 O26'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1755.54
_cod_database_code               4504264
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O11 O -0.0733(8) 0.8056(6) 0.2133(4) 0.049(2) Uani 1 1 d .
O12 O 0.1625(8) 0.7547(7) 0.0290(5) 0.055(2) Uani 1 1 d .
O13 O 0.0398(12) 0.3149(9) 0.2690(6) 0.094(4) Uani 1 1 d .
O14 O 0.1844(9) 0.4488(7) 0.3735(6) 0.065(3) Uani 1 1 d .
N11 N 0.0460(9) 0.7828(7) 0.1215(5) 0.040(2) Uani 1 1 d .
N12 N 0.1047(11) 0.4166(9) 0.3032(7) 0.049(3) Uani 1 1 d .
C11 C 0.1067(11) 0.8070(9) 0.0499(7) 0.040(3) Uani 1 1 d .
C12 C 0.0835(11) 0.9018(9) -0.0013(6) 0.040(3) Uani 1 1 d .
C13 C 0.1386(12) 0.9318(8) -0.0709(6) 0.045(3) Uani 1 1 d .
H13 H 0.1915 0.8960 -0.0861 0.054 Uiso 1 1 calc R
C14 C 0.0111(12) 0.9574(8) 0.0249(6) 0.041(3) Uani 1 1 d .
C15 C -0.0477(11) 0.9262(8) 0.0972(6) 0.036(3) Uani 1 1 d .
C16 C -0.1164(12) 0.9824(9) 0.1211(7) 0.049(3) Uani 1 1 d .
H16 H -0.1502 0.9644 0.1721 0.059 Uiso 1 1 calc R
C17 C -0.0265(11) 0.8356(8) 0.1503(7) 0.039(3) Uani 1 1 d .
C18 C 0.0627(12) 0.6884(9) 0.1698(7) 0.039(3) Uani 1 1 d .
C19 C 0.1601(12) 0.7225(9) 0.2411(7) 0.043(3) Uani 1 1 d .
C20 C 0.1785(14) 0.6321(11) 0.2866(7) 0.058(4) Uani 1 1 d .
H20 H 0.2484 0.6508 0.3360 0.069 Uiso 1 1 calc R
C21 C 0.0898(13) 0.5159(10) 0.2555(7) 0.045(3) Uani 1 1 d .
C22 C -0.0112(14) 0.4816(10) 0.1846(7) 0.058(4) Uani 1 1 d .
H22 H -0.0686 0.3996 0.1657 0.070 Uiso 1 1 calc R
C23 C -0.0263(13) 0.5715(9) 0.1413(7) 0.051(3) Uani 1 1 d .
H23 H -0.0971 0.5529 0.0925 0.061 Uiso 1 1 calc R
C24 C 0.2549(11) 0.8507(9) 0.2739(7) 0.049(3) Uani 1 1 d .
H24A H 0.2921 0.8926 0.2266 0.074 Uiso 1 1 calc R
H24B H 0.3272 0.8533 0.3198 0.074 Uiso 1 1 calc R
H24C H 0.2073 0.8898 0.2968 0.074 Uiso 1 1 calc R
O31 O 0.6716(7) 0.3670(5) 1.0800(4) 0.0342(18) Uani 1 1 d .
O32 O 0.5121(8) 0.2156(5) 0.7983(4) 0.046(2) Uani 1 1 d .
O33 O 0.8211(11) 0.8107(7) 0.8274(5) 0.072(3) Uani 1 1 d .
O34 O 0.6374(10) 0.7980(7) 0.8586(6) 0.080(3) Uani 1 1 d .
N31 N 0.5850(8) 0.2906(6) 0.9396(5) 0.026(2) Uani 1 1 d .
N32 N 0.7233(13) 0.7612(9) 0.8539(5) 0.053(3) Uani 1 1 d .
C31 C 0.6171(11) 0.2799(8) 1.0280(6) 0.032(3) Uani 1 1 d .
C32 C 0.5744(10) 0.1555(7) 1.0519(6) 0.026(2) Uani 1 1 d .
C33 C 0.5958(11) 0.1378(8) 1.1377(6) 0.040(3) Uani 1 1 d .
H33 H 0.6331 0.2043 1.1808 0.048 Uiso 1 1 calc R
C34 C 0.5629(10) 0.0222(8) 1.1620(6) 0.031(3) Uani 1 1 d .
H34 H 0.5815 0.0108 1.2211 0.037 Uiso 1 1 calc R
C35 C 0.5176(9) 0.0581(7) 0.9886(6) 0.025(2) Uani 1 1 d .
C36 C 0.4962(12) 0.0745(9) 0.9002(6) 0.039(3) Uani 1 1 d .
C37 C 0.5287(10) 0.1939(8) 0.8730(6) 0.032(3) Uani 1 1 d .
C38 C 0.6158(14) 0.4088(10) 0.9161(6) 0.044(3) Uani 1 1 d .
C39 C 0.7464(14) 0.4821(10) 0.9115(6) 0.050(3) Uani 1 1 d .
H39 H 0.8120 0.4535 0.9234 0.060 Uiso 1 1 calc R
C40 C 0.7800(12) 0.5961(9) 0.8898(6) 0.040(3) Uani 1 1 d .
H40 H 0.8690 0.6481 0.8874 0.048 Uiso 1 1 calc R
C41 C 0.6813(15) 0.6331(10) 0.8716(6) 0.047(3) Uani 1 1 d .
C42 C 0.5533(13) 0.5625(9) 0.8750(6) 0.043(3) Uani 1 1 d .
H42 H 0.4893 0.5932 0.8641 0.052 Uiso 1 1 calc R
C43 C 0.5147(12) 0.4442(8) 0.8947(6) 0.036(3) Uani 1 1 d .
C44 C 0.3749(12) 0.3633(9) 0.8962(6) 0.051(3) Uani 1 1 d .
H44A H 0.3324 0.3104 0.8420 0.076 Uiso 1 1 calc R
H44B H 0.3270 0.4108 0.9030 0.076 Uiso 1 1 calc R
H44C H 0.3729 0.3152 0.9446 0.076 Uiso 1 1 calc R
O51 O 0.7369(8) 0.2085(6) 0.3181(4) 0.050(2) Uani 1 1 d .
O52 O 0.9527(8) 0.1641(6) 0.5738(4) 0.051(2) Uani 1 1 d .
O53 O 0.6548(9) -0.3558(6) 0.3143(5) 0.056(2) Uani 1 1 d .
O54 O 0.4851(10) -0.3624(7) 0.3643(5) 0.061(3) Uani 1 1 d .
N51 N 0.8608(8) 0.1912(7) 0.4421(5) 0.031(2) Uani 1 1 d .
N52 N 0.5896(12) -0.3138(8) 0.3456(6) 0.048(3) Uani 1 1 d .
C51 C 0.8179(10) 0.2578(8) 0.3838(6) 0.030(2) Uani 1 1 d .
C52 C 0.8800(9) 0.3863(7) 0.4105(6) 0.018(2) Uani 1 1 d .
C53 C 0.8438(12) 0.4589(9) 0.3562(6) 0.047(3) Uani 1 1 d .
H53 H 0.7761 0.4243 0.3052 0.056 Uiso 1 1 calc R
C54 C 0.9676(10) 0.4385(7) 0.4884(6) 0.030(3) Uani 1 1 d .
C55 C 1.0104(11) 0.3672(8) 0.5473(6) 0.032(3) Uani 1 1 d .
C56 C 1.0914(9) 0.4156(8) 0.6225(6) 0.028(2) Uani 1 1 d .
H56 H 1.1067 0.3655 0.6633 0.033 Uiso 1 1 calc R
C57 C 0.9408(10) 0.2354(8) 0.5236(6) 0.031(3) Uani 1 1 d .
C58 C 0.7943(14) 0.0607(11) 0.4169(6) 0.052(4) Uani 1 1 d .
C59 C 0.8677(11) 0.0063(10) 0.3882(6) 0.035(3) Uani 1 1 d .
C60 C 0.7911(13) -0.1216(9) 0.3625(6) 0.042(3) Uani 1 1 d .
H60 H 0.8288 -0.1648 0.3367 0.050 Uiso 1 1 calc R
C61 C 0.6677(13) -0.1779(10) 0.3753(6) 0.043(3) Uani 1 1 d .
C62 C 0.5957(11) -0.1258(10) 0.4067(6) 0.039(3) Uani 1 1 d .
H62 H 0.5058 -0.1702 0.4110 0.047 Uiso 1 1 calc R
C63 C 0.6704(15) 0.0025(10) 0.4322(6) 0.052(4) Uani 1 1 d .
H63 H 0.6327 0.0447 0.4592 0.063 Uiso 1 1 calc R
C64 C 1.0043(15) 0.0719(10) 0.3787(7) 0.070(4) Uani 1 1 d .
H64A H 1.0112 0.1370 0.3432 0.105 Uiso 1 1 calc R
H64B H 1.0308 0.0175 0.3509 0.105 Uiso 1 1 calc R
H64C H 1.0632 0.1052 0.4357 0.105 Uiso 1 1 calc R
O71 O 0.6503(10) 0.2461(7) 0.5017(5) 0.070(3) Uani 1 1 d .
N71 N 0.4927(12) 0.2813(8) 0.4112(6) 0.063(3) Uani 1 1 d .
C71 C 0.6009(14) 0.3144(11) 0.4745(8) 0.058(4) Uani 1 1 d .
H71 H 0.6429 0.3948 0.5004 0.070 Uiso 1 1 calc R
C72 C 0.4390(19) 0.3669(12) 0.3855(9) 0.118(7) Uani 1 1 d .
H72A H 0.4919 0.4427 0.4226 0.178 Uiso 1 1 calc R
H72B H 0.3463 0.3344 0.3915 0.178 Uiso 1 1 calc R
H72C H 0.4430 0.3807 0.3253 0.178 Uiso 1 1 calc R
C73 C 0.4181(15) 0.1594(10) 0.3681(7) 0.075(4) Uani 1 1 d .
H73A H 0.4737 0.1169 0.3788 0.113 Uiso 1 1 calc R
H73B H 0.3929 0.1618 0.3059 0.113 Uiso 1 1 calc R
H73C H 0.3378 0.1176 0.3908 0.113 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 0.0033 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
C17 N11 C11 128.1(8) . .
C17 N11 C18 117.6(8) . .
C11 N11 C18 114.3(8) . .
O13 N12 O14 126.5(10) . .
O13 N12 C21 117.8(11) . .
O14 N12 C21 115.7(10) . .
O12 C11 N11 123.1(9) . .
O12 C11 C12 123.4(9) . .
N11 C11 C12 113.4(9) . .
C13 C12 C14 121.5(10) . .
C13 C12 C11 117.8(9) . .
C14 C12 C11 120.7(9) . .
C12 C13 C16 119.2(10) . 2_575
C12 C14 C14 119.3(13) . 2_575
C12 C14 C15 122.1(9) . .
C14 C14 C15 118.6(13) 2_575 .
C16 C15 C14 120.6(9) . .
C16 C15 C17 119.9(9) . .
C14 C15 C17 119.4(9) . .
C15 C16 C13 120.7(10) . 2_575
O11 C17 N11 121.0(9) . .
O11 C17 C15 122.7(10) . .
N11 C17 C15 116.2(9) . .
C19 C18 C23 124.2(9) . .
C19 C18 N11 117.7(9) . .
C23 C18 N11 118.0(10) . .
C18 C19 C20 117.9(10) . .
C18 C19 C24 124.3(10) . .
C20 C19 C24 117.8(11) . .
C21 C20 C19 116.4(11) . .
C22 C21 C20 125.4(10) . .
C22 C21 N12 116.5(10) . .
C20 C21 N12 118.0(11) . .
C21 C22 C23 116.9(11) . .
C18 C23 C22 118.9(11) . .
C31 N31 C37 124.7(7) . .
C31 N31 C38 116.7(7) . .
C37 N31 C38 118.6(7) . .
O33 N32 O34 126.9(10) . .
O33 N32 C41 118.8(10) . .
O34 N32 C41 113.6(11) . .
O31 C31 N31 120.7(8) . .
O31 C31 C32 123.3(9) . .
N31 C31 C32 115.9(8) . .
C33 C32 C35 120.1(8) . .
C33 C32 C31 119.1(8) . .
C35 C32 C31 120.8(8) . .
C32 C33 C34 120.4(8) . .
C36 C34 C33 119.8(9) 2_657 .
C32 C35 C35 120.5(10) . 2_657
C32 C35 C36 120.9(8) . .
C35 C35 C36 118.6(10) 2_657 .
C34 C36 C35 120.6(9) 2_657 .
C34 C36 C37 118.6(8) 2_657 .
C35 C36 C37 120.7(8) . .
O32 C37 N31 118.5(8) . .
O32 C37 C36 124.9(8) . .
N31 C37 C36 116.6(8) . .
C39 C38 C43 122.4(10) . .
C39 C38 N31 117.8(10) . .
C43 C38 N31 119.7(11) . .
C40 C39 C38 119.6(11) . .
C39 C40 C41 118.2(12) . .
C42 C41 C40 123.0(10) . .
C42 C41 N32 120.1(11) . .
C40 C41 N32 116.7(12) . .
C41 C42 C43 120.3(11) . .
C38 C43 C42 116.4(11) . .
C38 C43 C44 121.8(9) . .
C42 C43 C44 121.8(11) . .
C57 N51 C51 125.4(8) . .
C57 N51 C58 119.2(7) . .
C51 N51 C58 114.6(8) . .
O54 N52 O53 130.3(10) . .
O54 N52 C61 115.7(9) . .
O53 N52 C61 113.4(10) . .
O51 C51 N51 120.3(9) . .
O51 C51 C52 125.1(9) . .
N51 C51 C52 114.5(8) . .
C54 C52 C53 118.4(8) . .
C54 C52 C51 123.3(8) . .
C53 C52 C51 118.2(8) . .
C52 C53 C56 119.5(9) . 2_766
C52 C54 C54 123.1(11) . 2_766
C52 C54 C55 120.8(8) . .
C54 C54 C55 115.7(11) 2_766 .
C56 C55 C54 121.2(9) . .
C56 C55 C57 122.0(8) . .
C54 C55 C57 116.1(8) . .
C55 C56 C53 121.0(9) . 2_766
O52 C57 N51 118.9(8) . .
O52 C57 C55 122.5(9) . .
N51 C57 C55 118.7(8) . .
C63 C58 C59 125.7(11) . .
C63 C58 N51 115.4(9) . .
C59 C58 N51 118.5(11) . .
C58 C59 C60 113.8(10) . .
C58 C59 C64 123.9(11) . .
C60 C59 C64 122.2(9) . .
C61 C60 C59 119.7(9) . .
C60 C61 C62 126.8(11) . .
C60 C61 N52 117.7(9) . .
C62 C61 N52 115.3(11) . .
C61 C62 C63 114.2(10) . .
C58 C63 C62 119.0(9) . .
C71 N71 C73 122.7(10) . .
C71 N71 C72 120.2(11) . .
C73 N71 C72 117.0(11) . .
O71 C71 N71 124.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.213(11) .
O12 C11 1.172(11) .
O13 N12 1.212(11) .
O14 N12 1.233(11) .
N11 C17 1.388(12) .
N11 C11 1.411(12) .
N11 C18 1.474(12) .
N12 C21 1.515(13) .
C11 C12 1.530(14) .
C12 C13 1.353(12) .
C12 C14 1.396(14) .
C13 C16 1.424(13) 2_575
C14 C14 1.414(18) 2_575
C14 C15 1.414(13) .
C15 C16 1.350(13) .
C15 C17 1.495(13) .
C16 C13 1.424(13) 2_575
C18 C19 1.341(13) .
C18 C23 1.374(14) .
C19 C20 1.416(14) .
C19 C24 1.505(14) .
C20 C21 1.376(15) .
C21 C22 1.359(15) .
C22 C23 1.379(14) .
O31 C31 1.201(10) .
O32 C37 1.219(10) .
O33 N32 1.181(12) .
O34 N32 1.260(12) .
N31 C31 1.406(11) .
N31 C37 1.421(11) .
N31 C38 1.433(12) .
N32 C41 1.505(13) .
C31 C32 1.491(12) .
C32 C33 1.377(12) .
C32 C35 1.394(12) .
C33 C34 1.404(12) .
C34 C36 1.375(12) 2_657
C35 C35 1.400(16) 2_657
C35 C36 1.412(12) .
C36 C34 1.375(12) 2_657
C36 C37 1.463(12) .
C38 C39 1.390(16) .
C38 C43 1.390(15) .
C39 C40 1.371(13) .
C40 C41 1.374(15) .
C41 C42 1.354(16) .
C42 C43 1.404(13) .
C43 C44 1.480(15) .
O51 C51 1.202(10) .
O52 C57 1.237(10) .
O53 N52 1.240(11) .
O54 N52 1.181(11) .
N51 C57 1.381(11) .
N51 C51 1.409(11) .
N51 C58 1.477(13) .
N52 C61 1.549(14) .
C51 C52 1.461(12) .
C52 C54 1.379(12) .
C52 C53 1.394(12) .
C53 C56 1.414(12) 2_766
C54 C54 1.390(17) 2_766
C54 C55 1.459(12) .
C55 C56 1.314(12) .
C55 C57 1.487(13) .
C56 C53 1.414(12) 2_766
C58 C63 1.356(17) .
C58 C59 1.410(13) .
C59 C60 1.455(14) .
C59 C64 1.455(16) .
C60 C61 1.333(15) .
C61 C62 1.395(13) .
C62 C63 1.457(14) .
O71 C71 1.249(14) .
N71 C71 1.335(14) .
N71 C73 1.461(14) .
N71 C72 1.469(15) .
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_4
C17 N11 C11 O12 -177.5(11) . .
C18 N11 C11 O12 2.0(16) . .
C17 N11 C11 C12 -1.7(15) . .
C18 N11 C11 C12 177.7(9) . .
O12 C11 C12 C13 -4.7(17) . .
N11 C11 C12 C13 179.6(9) . .
O12 C11 C12 C14 177.2(11) . .
N11 C11 C12 C14 1.4(15) . .
C14 C12 C13 C16 -3.3(16) . 2_575
C11 C12 C13 C16 178.5(10) . 2_575
C13 C12 C14 C14 3(2) . 2_575
C11 C12 C14 C14 -178.6(11) . 2_575
C13 C12 C14 C15 179.5(10) . .
C11 C12 C14 C15 -2.4(16) . .
C12 C14 C15 C16 179.6(11) . .
C14 C14 C15 C16 -4.2(18) 2_575 .
C12 C14 C15 C17 3.3(15) . .
C14 C14 C15 C17 179.5(12) 2_575 .
C14 C15 C16 C13 4.3(17) . 2_575
C17 C15 C16 C13 -179.4(10) . 2_575
C11 N11 C17 O11 180.0(10) . .
C18 N11 C17 O11 0.6(15) . .
C11 N11 C17 C15 2.6(15) . .
C18 N11 C17 C15 -176.8(9) . .
C16 C15 C17 O11 3.1(16) . .
C14 C15 C17 O11 179.4(10) . .
C16 C15 C17 N11 -179.5(10) . .
C14 C15 C17 N11 -3.2(14) . .
C17 N11 C18 C19 -82.7(12) . .
C11 N11 C18 C19 97.8(11) . .
C17 N11 C18 C23 94.2(11) . .
C11 N11 C18 C23 -85.3(12) . .
C23 C18 C19 C20 4.8(16) . .
N11 C18 C19 C20 -178.6(9) . .
C23 C18 C19 C24 -178.0(10) . .
N11 C18 C19 C24 -1.3(15) . .
C18 C19 C20 C21 -3.0(15) . .
C24 C19 C20 C21 179.6(9) . .
C19 C20 C21 C22 1.3(17) . .
C19 C20 C21 N12 -179.0(9) . .
O13 N12 C21 C22 10.5(14) . .
O14 N12 C21 C22 -170.5(10) . .
O13 N12 C21 C20 -169.3(10) . .
O14 N12 C21 C20 9.7(14) . .
C20 C21 C22 C23 -0.9(17) . .
N12 C21 C22 C23 179.3(9) . .
C19 C18 C23 C22 -4.5(17) . .
N11 C18 C23 C22 178.9(9) . .
C21 C22 C23 C18 2.3(16) . .
C37 N31 C31 O31 175.6(9) . .
C38 N31 C31 O31 -2.4(15) . .
C37 N31 C31 C32 -6.8(15) . .
C38 N31 C31 C32 175.2(9) . .
O31 C31 C32 C33 1.1(17) . .
N31 C31 C32 C33 -176.4(10) . .
O31 C31 C32 C35 -176.8(10) . .
N31 C31 C32 C35 5.7(14) . .
C35 C32 C33 C34 1.2(17) . .
C31 C32 C33 C34 -176.7(9) . .
C32 C33 C34 C36 -2.8(17) . 2_657
C33 C32 C35 C35 -0.3(18) . 2_657
C31 C32 C35 C35 177.6(11) . 2_657
C33 C32 C35 C36 -179.3(10) . .
C31 C32 C35 C36 -1.4(16) . .
C32 C35 C36 C34 -178.4(10) . 2_657
C35 C35 C36 C34 2.6(19) 2_657 2_657
C32 C35 C36 C37 -2.3(17) . .
C35 C35 C36 C37 178.7(11) 2_657 .
C31 N31 C37 O32 -176.1(10) . .
C38 N31 C37 O32 1.9(15) . .
C31 N31 C37 C36 3.3(15) . .
C38 N31 C37 C36 -178.7(10) . .
C34 C36 C37 O32 -3.0(18) 2_657 .
C35 C36 C37 O32 -179.2(11) . .
C34 C36 C37 N31 177.7(9) 2_657 .
C35 C36 C37 N31 1.5(16) . .
C31 N31 C38 C39 80.3(12) . .
C37 N31 C38 C39 -97.9(12) . .
C31 N31 C38 C43 -103.0(11) . .
C37 N31 C38 C43 78.9(12) . .
C43 C38 C39 C40 3.7(15) . .
N31 C38 C39 C40 -179.6(8) . .
C38 C39 C40 C41 -1.2(15) . .
C39 C40 C41 C42 0.6(16) . .
C39 C40 C41 N32 176.0(8) . .
O33 N32 C41 C42 -158.9(10) . .
O34 N32 C41 C42 11.9(14) . .
O33 N32 C41 C40 25.6(14) . .
O34 N32 C41 C40 -163.6(9) . .
C40 C41 C42 C43 -2.4(16) . .
N32 C41 C42 C43 -177.7(8) . .
C39 C38 C43 C42 -5.3(14) . .
N31 C38 C43 C42 178.1(8) . .
C39 C38 C43 C44 177.3(9) . .
N31 C38 C43 C44 0.7(14) . .
C41 C42 C43 C38 4.6(14) . .
C41 C42 C43 C44 -178.0(9) . .
C57 N51 C51 O51 -172.0(10) . .
C58 N51 C51 O51 -2.6(13) . .
C57 N51 C51 C52 8.4(13) . .
C58 N51 C51 C52 177.7(8) . .
O51 C51 C52 C54 176.7(10) . .
N51 C51 C52 C54 -3.7(13) . .
O51 C51 C52 C53 -0.1(15) . .
N51 C51 C52 C53 179.5(9) . .
C54 C52 C53 C56 7.2(15) . 2_766
C51 C52 C53 C56 -175.8(9) . 2_766
C53 C52 C54 C54 -7.1(17) . 2_766
C51 C52 C54 C54 176.1(12) . 2_766
C53 C52 C54 C55 -179.1(9) . .
C51 C52 C54 C55 4.2(14) . .
C52 C54 C55 C56 -178.4(9) . .
C54 C54 C55 C56 9.1(16) 2_766 .
C52 C54 C55 C57 -8.0(13) . .
C54 C54 C55 C57 179.5(10) 2_766 .
C54 C55 C56 C53 -10.0(15) . 2_766
C57 C55 C56 C53 -179.8(10) . 2_766
C51 N51 C57 O52 167.6(10) . .
C58 N51 C57 O52 -1.3(14) . .
C51 N51 C57 C55 -12.9(14) . .
C58 N51 C57 C55 178.2(9) . .
C56 C55 C57 O52 1.7(16) . .
C54 C55 C57 O52 -168.6(9) . .
C56 C55 C57 N51 -177.8(9) . .
C54 C55 C57 N51 11.9(13) . .
C57 N51 C58 C63 91.8(11) . .
C51 N51 C58 C63 -78.2(11) . .
C57 N51 C58 C59 -81.8(11) . .
C51 N51 C58 C59 108.1(10) . .
C63 C58 C59 C60 9.0(15) . .
N51 C58 C59 C60 -178.1(8) . .
C63 C58 C59 C64 -175.2(10) . .
N51 C58 C59 C64 -2.4(15) . .
C58 C59 C60 C61 -6.5(13) . .
C64 C59 C60 C61 177.7(10) . .
C59 C60 C61 C62 4.8(16) . .
C59 C60 C61 N52 179.1(8) . .
O54 N52 C61 C60 174.1(10) . .
O53 N52 C61 C60 1.7(13) . .
O54 N52 C61 C62 -10.9(13) . .
O53 N52 C61 C62 176.8(8) . .
C60 C61 C62 C63 -4.1(15) . .
N52 C61 C62 C63 -178.6(8) . .
C59 C58 C63 C62 -9.0(16) . .
N51 C58 C63 C62 177.9(8) . .
C61 C62 C63 C58 5.7(13) . .
C73 N71 C71 O71 1.6(18) . .
C72 N71 C71 O71 177.9(12) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145481
