#------------------------------------------------------------------------------
#$Date: 2019-10-04 03:45:33 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234359.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_7234359
loop_
_publ_author_name
'Devogelaer, Jan-Joris'
'Brugman, Sander J.T.'
'meekes, hugo'
'Tinnemans, Paul T.'
'Vlieg, Elias'
'de Gelder, Rene'
_publ_section_title
;
 Cocrystal design by network-based link prediction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01110B
_journal_year                    2019
_chemical_formula_moiety         '3(C12 H10 N2), 4(C7 H5 N O4)'
_chemical_formula_sum            'C64 H50 N10 O16'
_chemical_formula_weight         1215.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.620(3)
_cell_angle_beta                 90.125(3)
_cell_angle_gamma                107.580(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1387(7)
_cell_length_b                   9.6821(8)
_cell_length_c                   19.0927(16)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.6
_cell_volume                     1395.8(2)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        SAINT,SADABS-2014/5
_computing_molecular_graphics    'PLATON, Shelxle'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Quest Apex3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector       Photon100
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.300
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10716
_refine_ls_number_restraints     649
_refine_ls_restrained_S_all      2.152
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0567
_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)+(0.1011P)²+0.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5935
_reflns_number_total             10716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01110b2.cif
_cod_data_source_block           p1926b
_cod_database_code               7234359
_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_min   0.960
_shelx_estimated_absorpt_t_max   0.995
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
O01 O 0.19660(15) 0.32265(14) -0.22017(6) 0.0402(3) Uani 1 1 d . U . . .
O02 O -0.07428(17) 0.20859(16) -0.21631(6) 0.0524(4) Uani 1 1 d . U . . .
N03 N 0.06903(16) 0.28221(14) -0.18721(6) 0.0297(3) Uani 1 1 d . U . . .
C04 C 0.08914(17) 0.32284(15) -0.10793(7) 0.0218(3) Uani 1 1 d . U . . .
C05 C 0.24676(17) 0.41522(15) -0.07453(7) 0.0235(3) Uani 1 1 d . U . . .
H05 H 0.340049 0.453913 -0.101783 0.028 Uiso 1 1 calc R U . . .
C06 C -0.05119(17) 0.26462(15) -0.07093(7) 0.0244(3) Uani 1 1 d . U . . .
H06 H -0.157141 0.200299 -0.095883 0.029 Uiso 1 1 calc R U . . .
C07 C 0.26453(17) 0.44978(15) 0.00020(7) 0.0230(3) Uani 1 1 d . U . . .
H07 H 0.371905 0.511862 0.024751 0.028 Uiso 1 1 calc R U . . .
C08 C -0.03281(17) 0.30291(15) 0.00389(7) 0.0239(3) Uani 1 1 d . U . . .
H08 H -0.128115 0.267140 0.030787 0.029 Uiso 1 1 calc R U . . .
C09 C 0.12517(16) 0.39361(14) 0.03936(7) 0.0203(2) Uani 1 1 d . U . . .
C10 C 0.14039(18) 0.42957(16) 0.11995(7) 0.0256(3) Uani 1 1 d . U . . .
O11 O 0.29793(13) 0.50355(13) 0.14814(5) 0.0357(3) Uani 1 1 d . U . . .
H11 H 0.298752 0.520178 0.193218 0.054 Uiso 1 1 calc R U . . .
O12 O 0.01637(14) 0.39206(13) 0.15470(5) 0.0369(3) Uani 1 1 d . U . . .
O13 O 0.61533(17) 0.95938(14) 1.30041(6) 0.0455(3) Uani 1 1 d . U . . .
O14 O 0.88306(18) 1.08415(16) 1.29384(6) 0.0527(3) Uani 1 1 d . U . . .
N15 N 0.73841(18) 1.00703(15) 1.26605(7) 0.0335(3) Uani 1 1 d . U . . .
C16 C 0.71170(18) 0.97006(15) 1.18699(7) 0.0244(3) Uani 1 1 d . U . . .
C17 C 0.55113(18) 0.88008(16) 1.15509(8) 0.0281(3) Uani 1 1 d . U . . .
H17 H 0.459738 0.842399 1.183397 0.034 Uiso 1 1 calc R U . . .
C18 C 0.84887(18) 1.02692(15) 1.14834(7) 0.0249(3) Uani 1 1 d . U . . .
H18 H 0.957460 1.088636 1.171914 0.030 Uiso 1 1 calc R U . . .
C19 C 0.52736(17) 0.84641(15) 1.08050(7) 0.0260(3) Uani 1 1 d . U . . .
H19 H 0.418253 0.785423 1.057147 0.031 Uiso 1 1 calc R U . . .
C20 C 0.82281(17) 0.99084(15) 1.07372(7) 0.0238(3) Uani 1 1 d . U . . .
H20 H 0.915161 1.027408 1.045600 0.029 Uiso 1 1 calc R U . . .
C21 C 0.66306(16) 0.90186(14) 1.03999(7) 0.0205(3) Uani 1 1 d . U . . .
C22 C 0.64225(18) 0.86714(15) 0.95896(7) 0.0252(3) Uani 1 1 d . U . . .
O23 O 0.48641(13) 0.78443(12) 0.93189(5) 0.0330(2) Uani 1 1 d . U . . .
H23 H 0.482852 0.768962 0.886796 0.049 Uiso 1 1 calc R U . . .
O24 O 0.76112(14) 0.91399(13) 0.92349(5) 0.0368(3) Uani 1 1 d . U . . .
N39 N -0.10164(15) 0.77021(14) 0.45517(7) 0.0341(3) Uani 1 1 d . U . . .
C40 C -0.00867(18) 0.82301(17) 0.51868(8) 0.0296(3) Uani 1 1 d . U . . .
H40 H -0.068171 0.812275 0.560886 0.035 Uiso 1 1 calc R U . . .
C41 C -0.01326(19) 0.78912(17) 0.39691(8) 0.0317(3) Uani 1 1 d . U . . .
H41 H -0.075507 0.753766 0.351066 0.038 Uiso 1 1 calc R U . . .
C42 C 0.16781(17) 0.89197(15) 0.52692(7) 0.0246(3) Uani 1 1 d . U . . .
H42 H 0.226155 0.927166 0.573563 0.029 Uiso 1 1 calc R U . . .
C43 C 0.16368(18) 0.85729(15) 0.39981(7) 0.0261(3) Uani 1 1 d . U . . .
H43 H 0.219341 0.868393 0.356779 0.031 Uiso 1 1 calc R U . . .
C44 C 0.25977(16) 0.90954(14) 0.46611(7) 0.0206(3) Uani 1 1 d . U . . .
C45 C 0.44761(16) 0.97712(14) 0.46994(7) 0.0211(3) Uani 1 1 d . U . . .
H45 H 0.499100 0.989413 0.426182 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6127(2) 0.79224(19) 0.68432(8) 0.0250(3) Uani 0.9361(17) 1 d D U P A 1
H25 H 0.712442 0.841444 0.663084 0.030 Uiso 0.9361(17) 1 calc R U P A 1
C26 C 0.6129(2) 0.81192(19) 0.75887(9) 0.0278(3) Uani 0.9361(17) 1 d . U P A 1
H26 H 0.714521 0.874638 0.787588 0.033 Uiso 0.9361(17) 1 calc R U P A 1
N27 N 0.47600(19) 0.74616(16) 0.79154(7) 0.0255(3) Uani 0.9361(17) 1 d . U P A
1
C28 C 0.3329(2) 0.65802(18) 0.75052(8) 0.0262(3) Uani 0.9361(17) 1 d . U P A 1
H28 H 0.234645 0.611524 0.773358 0.031 Uiso 0.9361(17) 1 calc R U P A 1
C29 C 0.32317(19) 0.63229(18) 0.67612(8) 0.0248(3) Uani 0.9361(17) 1 d . U P A
1
H29 H 0.219928 0.568663 0.648810 0.030 Uiso 0.9361(17) 1 calc R U P A 1
C30 C 0.46610(19) 0.70044(18) 0.64132(8) 0.0194(3) Uani 0.9361(17) 1 d . U P A
1
C31 C 0.4657(2) 0.67943(17) 0.56265(8) 0.0212(3) Uani 0.9361(17) 1 d . U P A 1
H31 H 0.568770 0.729456 0.543673 0.025 Uiso 0.9361(17) 1 calc R U P A 1
C32 C 0.33234(19) 0.59584(16) 0.51564(7) 0.0216(3) Uani 0.9361(17) 1 d . U P A
1
H32 H 0.230397 0.543601 0.534564 0.026 Uiso 0.9361(17) 1 calc R U P A 1
C33 C 0.33001(19) 0.57794(17) 0.43754(8) 0.0191(3) Uani 0.9361(17) 1 d . U P A
1
C34 C 0.17859(19) 0.49247(17) 0.39489(9) 0.0239(3) Uani 0.9361(17) 1 d . U P A
1
H34 H 0.078700 0.444948 0.416562 0.029 Uiso 0.9361(17) 1 calc R U P A 1
C35 C 0.1742(2) 0.47702(18) 0.32078(9) 0.0261(3) Uani 0.9361(17) 1 d . U P A 1
H35 H 0.070073 0.418394 0.292659 0.031 Uiso 0.9361(17) 1 calc R U P A 1
N36 N 0.31074(19) 0.54150(15) 0.28759(6) 0.0244(3) Uani 0.9361(17) 1 d . U P A
1
C37 C 0.4578(2) 0.62210(18) 0.32798(8) 0.0233(3) Uani 0.9361(17) 1 d . U P A 1
H37 H 0.556091 0.666915 0.304645 0.028 Uiso 0.9361(17) 1 calc R U P A 1
C38 C 0.4727(2) 0.64279(19) 0.40227(8) 0.0208(3) Uani 0.9361(17) 1 d D U P A 1
H38 H 0.579104 0.700654 0.428846 0.025 Uiso 0.9361(17) 1 calc R U P A 1
C25B C 0.592(2) 0.784(2) 0.6602(8) 0.030(3) Uani 0.0639(17) 1 d DG U P A 2
H25B H 0.651921 0.811852 0.620328 0.036 Uiso 0.0639(17) 1 calc R U P A 2
C26B C 0.6703(17) 0.8444(18) 0.7296(9) 0.032(3) Uani 0.0639(17) 1 d DG U P A 2
H26B H 0.783094 0.914202 0.737075 0.039 Uiso 0.0639(17) 1 calc R U P A 2
N27B N 0.583(2) 0.8031(19) 0.7879(7) 0.031(3) Uani 0.0639(17) 1 d G U P A 2
C28B C 0.418(2) 0.701(2) 0.7770(8) 0.024(3) Uani 0.0639(17) 1 d G U P A 2
H28B H 0.358507 0.672742 0.816868 0.029 Uiso 0.0639(17) 1 calc R U P A 2
C29B C 0.3401(17) 0.6402(19) 0.7076(10) 0.023(2) Uani 0.0639(17) 1 d G U P A 2
H29B H 0.227332 0.570390 0.700123 0.027 Uiso 0.0639(17) 1 calc R U P A 2
C30B C 0.427(2) 0.681(2) 0.6492(7) 0.021(3) Uani 0.0639(17) 1 d G U P A 2
C31B C 0.384(3) 0.644(3) 0.5704(13) 0.026(3) Uani 0.0639(17) 1 d . U P A 2
H31B H 0.261968 0.598316 0.563783 0.032 Uiso 0.0639(17) 1 calc R U P A 2
C32B C 0.426(3) 0.644(3) 0.5194(13) 0.026(3) Uani 0.0639(17) 1 d . U P A 2
H32B H 0.547863 0.690148 0.526168 0.032 Uiso 0.0639(17) 1 calc R U P A 2
C33B C 0.382(2) 0.605(2) 0.4381(7) 0.024(3) Uani 0.0639(17) 1 d G U P A 2
C34B C 0.215(2) 0.507(2) 0.4253(8) 0.025(3) Uani 0.0639(17) 1 d G U P A 2
H34B H 0.152920 0.476226 0.464154 0.030 Uiso 0.0639(17) 1 calc R U P A 2
C35B C 0.1379(15) 0.4545(16) 0.3555(10) 0.025(3) Uani 0.0639(17) 1 d G U P A 2
H35B H 0.023434 0.387746 0.346734 0.030 Uiso 0.0639(17) 1 calc R U P A 2
N36B N 0.229(2) 0.4996(19) 0.2986(7) 0.025(2) Uani 0.0639(17) 1 d G U P A 2
C37B C 0.396(2) 0.597(2) 0.3114(8) 0.019(2) Uani 0.0639(17) 1 d G U P A 2
H37B H 0.458073 0.628091 0.272513 0.023 Uiso 0.0639(17) 1 calc R U P A 2
C38B C 0.4730(17) 0.650(2) 0.3812(9) 0.017(3) Uani 0.0639(17) 1 d G U P A 2
H38B H 0.587562 0.716574 0.389933 0.020 Uiso 0.0639(17) 1 calc R U P A 2
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
O01 N03 O02 123.69(13) .
O01 N03 C04 118.17(12) .
O02 N03 C04 118.14(12) .
C05 C04 C06 123.46(12) .
C05 C04 N03 118.63(11) .
C06 C04 N03 117.91(12) .
C04 C05 C07 117.86(12) .
C04 C05 H05 121.1 .
C07 C05 H05 121.1 .
C04 C06 C08 118.08(13) .
C04 C06 H06 121.0 .
C08 C06 H06 121.0 .
C05 C07 C09 120.25(13) .
C05 C07 H07 119.9 .
C09 C07 H07 119.9 .
C06 C08 C09 120.02(12) .
C06 C08 H08 120.0 .
C09 C08 H08 120.0 .
C08 C09 C07 120.31(12) .
C08 C09 C10 118.29(11) .
C07 C09 C10 121.40(12) .
O12 C10 O11 124.36(13) .
O12 C10 C09 121.97(13) .
O11 C10 C09 113.66(11) .
C10 O11 H11 109.5 .
O13 N15 O14 123.79(13) .
O13 N15 C16 118.07(13) .
O14 N15 C16 118.14(13) .
C18 C16 C17 123.21(12) .
C18 C16 N15 118.13(13) .
C17 C16 N15 118.66(12) .
C16 C17 C19 118.12(12) .
C16 C17 H17 120.9 .
C19 C17 H17 120.9 .
C16 C18 C20 117.76(13) .
C16 C18 H18 121.1 .
C20 C18 H18 121.1 .
C17 C19 C21 120.08(13) .
C17 C19 H19 120.0 .
C21 C19 H19 120.0 .
C21 C20 C18 120.54(12) .
C21 C20 H20 119.7 .
C18 C20 H20 119.7 .
C20 C21 C19 120.28(12) .
C20 C21 C22 118.16(11) .
C19 C21 C22 121.56(12) .
O24 C22 O23 124.47(13) .
O24 C22 C21 121.64(13) .
O23 C22 C21 113.89(12) .
C22 O23 H23 109.5 .
C40 N39 C41 115.99(12) .
N39 C40 C42 124.42(13) .
N39 C40 H40 117.8 .
C42 C40 H40 117.8 .
N39 C41 C43 123.76(13) .
N39 C41 H41 118.1 .
C43 C41 H41 118.1 .
C40 C42 C44 119.44(12) .
C40 C42 H42 120.3 .
C44 C42 H42 120.3 .
C41 C43 C44 119.80(13) .
C41 C43 H43 120.1 .
C44 C43 H43 120.1 .
C43 C44 C42 116.58(12) .
C43 C44 C45 120.51(11) .
C42 C44 C45 122.91(11) .
C45 C45 C44 125.23(15) 2_676
C45 C45 H45 117.4 2_676
C44 C45 H45 117.4 .
C30 C25 C26 119.65(14) .
C30 C25 H25 120.2 .
C26 C25 H25 120.2 .
N27 C26 C25 122.65(15) .
N27 C26 H26 118.7 .
C25 C26 H26 118.7 .
C26 N27 C28 118.23(13) .
N27 C28 C29 122.48(14) .
N27 C28 H28 118.8 .
C29 C28 H28 118.8 .
C28 C29 C30 119.74(14) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
C25 C30 C29 117.24(14) .
C25 C30 C31 119.73(14) .
C29 C30 C31 123.02(14) .
C32 C31 C30 125.45(14) .
C32 C31 H31 117.3 .
C30 C31 H31 117.3 .
C31 C32 C33 125.56(14) .
C31 C32 H32 117.2 .
C33 C32 H32 117.2 .
C38 C33 C34 117.13(13) .
C38 C33 C32 123.33(14) .
C34 C33 C32 119.54(14) .
C35 C34 C33 119.97(13) .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
N36 C35 C34 122.46(14) .
N36 C35 H35 118.8 .
C34 C35 H35 118.8 .
C35 N36 C37 118.07(13) .
N36 C37 C38 122.93(14) .
N36 C37 H37 118.5 .
C38 C37 H37 118.5 .
C37 C38 C33 119.43(14) .
C37 C38 H38 120.3 .
C33 C38 H38 120.3 .
C26B C25B C30B 120.0 .
C26B C25B H25B 120.0 .
C30B C25B H25B 120.0 .
N27B C26B C25B 120.0 .
N27B C26B H26B 120.0 .
C25B C26B H26B 120.0 .
C28B N27B C26B 120.0 .
N27B C28B C29B 120.0 .
N27B C28B H28B 120.0 .
C29B C28B H28B 120.0 .
C30B C29B C28B 120.0 .
C30B C29B H29B 120.0 .
C28B C29B H29B 120.0 .
C29B C30B C25B 120.0 .
C29B C30B C31B 134.4(16) .
C25B C30B C31B 105.6(16) .
C32B C31B C30B 148(3) .
C32B C31B H31B 106.0 .
C30B C31B H31B 106.0 .
C31B C32B C33B 148(3) .
C31B C32B H32B 105.8 .
C33B C32B H32B 105.8 .
C34B C33B C38B 120.0 .
C34B C33B C32B 107.0(15) .
C38B C33B C32B 132.9(15) .
C33B C34B C35B 120.0 .
C33B C34B H34B 120.0 .
C35B C34B H34B 120.0 .
N36B C35B C34B 120.0 .
N36B C35B H35B 120.0 .
C34B C35B H35B 120.0 .
C35B N36B C37B 120.0 .
N36B C37B C38B 120.0 .
N36B C37B H37B 120.0 .
C38B C37B H37B 120.0 .
C37B C38B C33B 120.0 .
C37B C38B H38B 120.0 .
C33B C38B H38B 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O01 N03 1.2216(16) .
O02 N03 1.2244(17) .
N03 C04 1.4739(17) .
C04 C05 1.3807(19) .
C04 C06 1.3819(18) .
C05 C07 1.3892(18) .
C05 H05 0.9500 .
C06 C08 1.3909(19) .
C06 H06 0.9500 .
C07 C09 1.3965(17) .
C07 H07 0.9500 .
C08 C09 1.3919(19) .
C08 H08 0.9500 .
C09 C10 1.4977(18) .
C10 O12 1.2157(16) .
C10 O11 1.3116(17) .
O11 H11 0.8400 .
O13 N15 1.2258(17) .
O14 N15 1.2321(18) .
N15 C16 1.4729(18) .
C16 C18 1.3798(18) .
C16 C17 1.384(2) .
C17 C19 1.3890(19) .
C17 H17 0.9500 .
C18 C20 1.3904(19) .
C18 H18 0.9500 .
C19 C21 1.3905(17) .
C19 H19 0.9500 .
C20 C21 1.3873(18) .
C20 H20 0.9500 .
C21 C22 1.5074(18) .
C22 O24 1.2134(17) .
C22 O23 1.3115(16) .
O23 H23 0.8400 .
N39 C40 1.3400(19) .
N39 C41 1.342(2) .
C40 C42 1.3811(19) .
C40 H40 0.9500 .
C41 C43 1.386(2) .
C41 H41 0.9500 .
C42 C44 1.3966(17) .
C42 H42 0.9500 .
C43 C44 1.3952(19) .
C43 H43 0.9500 .
C44 C45 1.4646(18) .
C45 C45 1.337(3) 2_676
C45 H45 0.9500 .
C25 C30 1.387(2) .
C25 C26 1.394(2) .
C25 H25 0.9500 .
C26 N27 1.336(2) .
C26 H26 0.9500 .
N27 C28 1.342(2) .
C28 C29 1.385(2) .
C28 H28 0.9500 .
C29 C30 1.400(2) .
C29 H29 0.9500 .
C30 C31 1.471(2) .
C31 C32 1.336(2) .
C31 H31 0.9500 .
C32 C33 1.4625(19) .
C32 H32 0.9500 .
C33 C38 1.394(2) .
C33 C34 1.397(2) .
C34 C35 1.389(2) .
C34 H34 0.9500 .
C35 N36 1.3356(19) .
C35 H35 0.9500 .
N36 C37 1.3437(19) .
C37 C38 1.388(2) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C25B C26B 1.3900 .
C25B C30B 1.3900 .
C25B H25B 0.9500 .
C26B N27B 1.3900 .
C26B H26B 0.9500 .
N27B C28B 1.3900 .
C28B C29B 1.3900 .
C28B H28B 0.9500 .
C29B C30B 1.3900 .
C29B H29B 0.9500 .
C30B C31B 1.48(3) .
C31B C32B 1.03(4) .
C31B H31B 0.9500 .
C32B C33B 1.53(3) .
C32B H32B 0.9500 .
C33B C34B 1.3900 .
C33B C38B 1.3900 .
C34B C35B 1.3900 .
C34B H34B 0.9500 .
C35B N36B 1.3900 .
C35B H35B 0.9500 .
N36B C37B 1.3900 .
C37B C38B 1.3900 .
C37B H37B 0.9500 .
C38B H38B 0.9500 .
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_4
O01 N03 C04 C05 5.55(19) .
O02 N03 C04 C05 -175.15(13) .
O01 N03 C04 C06 -173.74(13) .
O02 N03 C04 C06 5.6(2) .
C06 C04 C05 C07 0.6(2) .
N03 C04 C05 C07 -178.65(12) .
C05 C04 C06 C08 0.9(2) .
N03 C04 C06 C08 -179.89(12) .
C04 C05 C07 C09 -0.9(2) .
C04 C06 C08 C09 -2.0(2) .
C06 C08 C09 C07 1.7(2) .
C06 C08 C09 C10 -178.76(12) .
C05 C07 C09 C08 -0.2(2) .
C05 C07 C09 C10 -179.72(12) .
C08 C09 C10 O12 -6.0(2) .
C07 C09 C10 O12 173.56(13) .
C08 C09 C10 O11 173.83(12) .
C07 C09 C10 O11 -6.62(19) .
O13 N15 C16 C18 178.30(13) .
O14 N15 C16 C18 -1.6(2) .
O13 N15 C16 C17 -1.8(2) .
O14 N15 C16 C17 178.22(14) .
C18 C16 C17 C19 -0.4(2) .
N15 C16 C17 C19 179.79(13) .
C17 C16 C18 C20 -0.2(2) .
N15 C16 C18 C20 179.67(12) .
C16 C17 C19 C21 0.4(2) .
C16 C18 C20 C21 0.7(2) .
C18 C20 C21 C19 -0.6(2) .
C18 C20 C21 C22 179.69(12) .
C17 C19 C21 C20 0.1(2) .
C17 C19 C21 C22 179.74(12) .
C20 C21 C22 O24 0.5(2) .
C19 C21 C22 O24 -179.11(13) .
C20 C21 C22 O23 -178.97(12) .
C19 C21 C22 O23 1.37(19) .
C41 N39 C40 C42 -0.8(2) .
C40 N39 C41 C43 0.6(2) .
N39 C40 C42 C44 -0.1(2) .
N39 C41 C43 C44 0.5(2) .
C41 C43 C44 C42 -1.4(2) .
C41 C43 C44 C45 177.85(13) .
C40 C42 C44 C43 1.20(19) .
C40 C42 C44 C45 -178.03(13) .
C43 C44 C45 C45 -176.04(16) 2_676
C42 C44 C45 C45 3.2(2) 2_676
C30 C25 C26 N27 -0.4(2) .
C25 C26 N27 C28 -0.1(2) .
C26 N27 C28 C29 0.5(2) .
N27 C28 C29 C30 -0.4(2) .
C26 C25 C30 C29 0.5(2) .
C26 C25 C30 C31 -179.95(16) .
C28 C29 C30 C25 -0.1(2) .
C28 C29 C30 C31 -179.65(15) .
C25 C30 C31 C32 -179.05(15) .
C29 C30 C31 C32 0.5(3) .
C30 C31 C32 C33 178.25(14) .
C31 C32 C33 C38 2.8(2) .
C31 C32 C33 C34 -176.94(15) .
C38 C33 C34 C35 -1.0(2) .
C32 C33 C34 C35 178.84(14) .
C33 C34 C35 N36 -0.1(2) .
C34 C35 N36 C37 1.1(2) .
C35 N36 C37 C38 -1.0(2) .
N36 C37 C38 C33 0.0(2) .
C34 C33 C38 C37 1.0(2) .
C32 C33 C38 C37 -178.81(15) .
C30B C25B C26B N27B 0.0 .
C25B C26B N27B C28B 0.0 .
C26B N27B C28B C29B 0.0 .
N27B C28B C29B C30B 0.0 .
C28B C29B C30B C25B 0.0 .
C28B C29B C30B C31B -178(3) .
C26B C25B C30B C29B 0.0 .
C26B C25B C30B C31B 178.6(19) .
C29B C30B C31B C32B -165(4) .
C25B C30B C31B C32B 17(5) .
C30B C31B C32B C33B 180(3) .
C31B C32B C33B C34B -14(5) .
C31B C32B C33B C38B 164(4) .
C38B C33B C34B C35B 0.0 .
C32B C33B C34B C35B 178.4(17) .
C33B C34B C35B N36B 0.0 .
C34B C35B N36B C37B 0.0 .
C35B N36B C37B C38B 0.0 .
N36B C37B C38B C33B 0.0 .
C34B C33B C38B C37B 0.0 .
C32B C33B C38B C37B -178(2) .
