#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:25:52 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/79/7237992.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_7237992
loop_
_publ_author_name
'Diebold, Morgane'
'Christ, Elliot'
'Biniek, Laure'
'Karmazin, Lydia'
'Heinrich, Benoît'
'Contal, Christophe'
'Ghosh, Suhrit'
'Mesini, Philippe J.'
'Brinkmann, Martin'
_publ_section_title
;
 Original polymorphism in a naphthalene bisimide π-conjugated
 organogelator: a complex interplay between hydrogen bonding and
 heterocycle π-stacking
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13120
_journal_paper_doi               10.1039/C9TC04402G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C80 H120 N4 O12'
_chemical_formula_sum            'C80 H120 N4 O12'
_chemical_formula_weight         1329.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-12 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.135(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.2858(18)
_cell_length_b                   16.1704(12)
_cell_length_c                   9.8778(7)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.62
_cell_measurement_theta_min      3.29
_cell_volume                     3849.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26423
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.018
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00077(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0762
_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)+(0.1085P)²+1.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3493
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc04402g2.cif
_cod_data_source_block           cgmb160309
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237992
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.51329(16) 0.0610(2) 0.8039(4) 0.0460(9) Uani 1 1 d . . . . .
C2 C 0.52907(14) 0.01965(19) 0.6805(3) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.49236(14) 0.02006(18) 0.5584(3) 0.0353(8) Uani 1 1 d . . . . .
C4 C 0.44026(14) 0.05811(19) 0.5519(3) 0.0379(8) Uani 1 1 d . . . . .
C5 C 0.42330(16) 0.0999(2) 0.6729(4) 0.0438(9) Uani 1 1 d . . . . .
C6 C 0.57987(15) -0.0178(2) 0.6843(4) 0.0470(9) Uani 1 1 d . . . . .
H6 H 0.6048 -0.0171 0.7664 0.056 Uiso 1 1 calc R U . . .
C7 C 0.40458(15) 0.0570(2) 0.4317(4) 0.0466(9) Uani 1 1 d . . . . .
H7 H 0.3693 0.0830 0.4275 0.056 Uiso 1 1 calc R U . . .
C8 C 0.44416(16) 0.1394(2) 0.9142(3) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.4686 0.1205 0.9961 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4057 0.1232 0.9254 0.057 Uiso 1 1 calc R U . . .
C9 C 0.44734(15) 0.2327(2) 0.9053(3) 0.0429(9) Uani 1 1 d . . . . .
H9A H 0.4242 0.2511 0.8211 0.052 Uiso 1 1 calc R U . . .
H9B H 0.4314 0.2570 0.9838 0.052 Uiso 1 1 calc R U . . .
C10 C 0.53682(15) 0.27971(19) 1.0189(3) 0.0380(8) Uani 1 1 d . . . . .
C11 C 0.59207(14) 0.31640(19) 1.0073(3) 0.0369(8) Uani 1 1 d . . . . .
C12 C 0.60325(14) 0.35796(19) 0.8895(3) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.5753 0.3626 0.8135 0.047 Uiso 1 1 calc R U . . .
C13 C 0.65490(15) 0.39215(19) 0.8838(3) 0.0406(9) Uani 1 1 d . . . . .
C14 C 0.69597(15) 0.3867(2) 0.9964(3) 0.0412(8) Uani 1 1 d . . . . .
C15 C 0.68453(15) 0.3451(2) 1.1117(3) 0.0397(8) Uani 1 1 d . . . . .
C16 C 0.63293(14) 0.31069(19) 1.1182(3) 0.0393(8) Uani 1 1 d . . . . .
H16 H 0.6254 0.2830 1.1987 0.047 Uiso 1 1 calc R U . . .
C17 C 0.63796(15) 0.4223(2) 0.6433(3) 0.0471(9) Uani 1 1 d . . . . .
H17A H 0.6080 0.4642 0.6342 0.057 Uiso 1 1 calc R U . . .
H17B H 0.6209 0.3667 0.6348 0.057 Uiso 1 1 calc R U . . .
C18 C 0.67547(16) 0.4348(2) 0.5352(4) 0.0521(10) Uani 1 1 d . . . . .
H18A H 0.6548 0.4199 0.4458 0.062 Uiso 1 1 calc R U . . .
H18B H 0.7071 0.3961 0.5528 0.062 Uiso 1 1 calc R U . . .
C19 C 0.69812(18) 0.5211(2) 0.5252(4) 0.0605(11) Uani 1 1 d . . . . .
H19A H 0.7184 0.5370 0.6145 0.073 Uiso 1 1 calc R U . . .
H19B H 0.6669 0.5602 0.5040 0.073 Uiso 1 1 calc R U . . .
C20 C 0.73708(18) 0.5282(2) 0.4156(4) 0.0682(12) Uani 1 1 d . . . . .
H20A H 0.7695 0.4920 0.4414 0.082 Uiso 1 1 calc R U . . .
H20B H 0.7175 0.5070 0.3286 0.082 Uiso 1 1 calc R U . . .
C21 C 0.75804(18) 0.6147(3) 0.3909(5) 0.0739(13) Uani 1 1 d . . . . .
H21A H 0.7743 0.6387 0.4792 0.089 Uiso 1 1 calc R U . . .
H21B H 0.7879 0.6110 0.3315 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7131(2) 0.6722(3) 0.3251(6) 0.1068(19) Uani 1 1 d . . . . .
H22A H 0.6959 0.6994 0.3992 0.128 Uiso 1 1 calc R U . A 1
H22B H 0.6841 0.6376 0.2736 0.128 Uiso 1 1 calc R U . A 1
C23 C 0.7286(4) 0.7400(5) 0.2287(9) 0.092(2) Uani 0.6 1 d . . P B 1
H23A H 0.7493 0.7158 0.1581 0.110 Uiso 0.6 1 calc R U P B 1
H23B H 0.6946 0.7664 0.1824 0.110 Uiso 0.6 1 calc R U P B 1
C24 C 0.7624(5) 0.8008(7) 0.3063(13) 0.104(3) Uani 0.6 1 d . . P B 1
H24A H 0.7423 0.8229 0.3784 0.156 Uiso 0.6 1 calc R U P B 1
H24B H 0.7710 0.8458 0.2460 0.156 Uiso 0.6 1 calc R U P B 1
H24C H 0.7970 0.7750 0.3476 0.156 Uiso 0.6 1 calc R U P B 1
C23B C 0.7444(7) 0.7674(10) 0.3437(17) 0.092(2) Uani 0.4 1 d . . P B 2
H23C H 0.7163 0.8119 0.3284 0.110 Uiso 0.4 1 calc R U P B 2
H23D H 0.7643 0.7735 0.4368 0.110 Uiso 0.4 1 calc R U P B 2
C24B C 0.7842(7) 0.7725(10) 0.2400(19) 0.104(3) Uani 0.4 1 d . . P B 2
H24D H 0.8148 0.7336 0.2641 0.156 Uiso 0.4 1 calc R U P B 2
H24E H 0.7990 0.8288 0.2381 0.156 Uiso 0.4 1 calc R U P B 2
H24F H 0.7650 0.7584 0.1498 0.156 Uiso 0.4 1 calc R U P B 2
C25 C 0.75695(18) 0.5008(2) 0.9978(5) 0.0772(14) Uani 1 1 d . . . . .
H25A H 0.7439 0.5218 1.0825 0.093 Uiso 1 1 calc R U . . .
H25B H 0.7355 0.5287 0.9191 0.093 Uiso 1 1 calc R U . . .
C26 C 0.8168(2) 0.5186(3) 0.9995(6) 0.1031(19) Uani 1 1 d . . . . .
H26A H 0.8289 0.4945 0.9159 0.124 Uiso 1 1 calc R U . . .
H26B H 0.8213 0.5792 0.9939 0.124 Uiso 1 1 calc R U . . .
C27 C 0.85478(19) 0.4884(3) 1.1176(5) 0.0798(14) Uani 1 1 d . . . . .
H27A H 0.8443 0.5161 1.2001 0.096 Uiso 1 1 calc R U . . .
H27B H 0.8477 0.4286 1.1276 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9150(2) 0.4993(4) 1.1178(6) 0.1052(19) Uani 1 1 d . . . . .
H28A H 0.9261 0.4632 1.0449 0.126 Uiso 1 1 calc R U . . .
H28B H 0.9208 0.5570 1.0889 0.126 Uiso 1 1 calc R U . . .
C29 C 0.9535(2) 0.4849(3) 1.2356(6) 0.1040(19) Uani 1 1 d . . . . .
H29A H 0.9477 0.4272 1.2636 0.125 Uiso 1 1 calc R U . . .
H29B H 0.9419 0.5206 1.3084 0.125 Uiso 1 1 calc R U . . .
C30 C 1.0135(2) 0.4958(4) 1.2400(6) 0.0996(18) Uani 1 1 d . . . . .
H30A H 1.0252 0.4573 1.1712 0.120 Uiso 1 1 calc R U . . .
H30B H 1.0189 0.5523 1.2052 0.120 Uiso 1 1 calc R U . . .
C31 C 1.0524(3) 0.4868(5) 1.3568(9) 0.167(4) Uani 1 1 d . . . . .
H31A H 1.0468 0.4304 1.3919 0.200 Uiso 1 1 calc R U . . .
H31B H 1.0408 0.5256 1.4254 0.200 Uiso 1 1 calc R U . . .
C32 C 1.1126(2) 0.4971(4) 1.3614(7) 0.130(2) Uani 1 1 d . . . . .
H32A H 1.1282 0.4487 1.3202 0.195 Uiso 1 1 calc R U . . .
H32B H 1.1293 0.5025 1.4565 0.195 Uiso 1 1 calc R U . . .
H32C H 1.1204 0.5469 1.3106 0.195 Uiso 1 1 calc R U . . .
C33 C 0.72693(16) 0.2773(2) 1.3157(4) 0.0494(10) Uani 1 1 d . . . . .
H33A H 0.7210 0.2227 1.2709 0.059 Uiso 1 1 calc R U . . .
H33B H 0.6963 0.2874 1.3710 0.059 Uiso 1 1 calc R U . . .
C34 C 0.78224(16) 0.2790(2) 1.4054(4) 0.0550(10) Uani 1 1 d . . . . .
H34A H 0.7884 0.3354 1.4436 0.066 Uiso 1 1 calc R U . . .
H34B H 0.7807 0.2405 1.4826 0.066 Uiso 1 1 calc R U . . .
C35 C 0.83090(16) 0.2557(2) 1.3314(4) 0.0582(11) Uani 1 1 d . . . . .
H35A H 0.8325 0.2939 1.2536 0.070 Uiso 1 1 calc R U . . .
H35B H 0.8252 0.1991 1.2943 0.070 Uiso 1 1 calc R U . . .
C36 C 0.88603(17) 0.2590(3) 1.4236(4) 0.0679(12) Uani 1 1 d . . . . .
H36A H 0.8901 0.3144 1.4664 0.082 Uiso 1 1 calc R U . . .
H36B H 0.8852 0.2179 1.4975 0.082 Uiso 1 1 calc R U . . .
C37 C 0.93617(18) 0.2423(3) 1.3508(5) 0.0761(13) Uani 1 1 d . . . . .
H37A H 0.9367 0.2827 1.2757 0.091 Uiso 1 1 calc R U . . .
H37B H 0.9327 0.1864 1.3098 0.091 Uiso 1 1 calc R U . . .
C38 C 0.99054(18) 0.2477(3) 1.4437(5) 0.0828(15) Uani 1 1 d . . . . .
H38A H 0.9921 0.3014 1.4919 0.099 Uiso 1 1 calc R U . . .
H38B H 0.9913 0.2035 1.5134 0.099 Uiso 1 1 calc R U . . .
C39 C 1.0415(2) 0.2396(3) 1.3718(6) 0.1024(18) Uani 1 1 d . . . . .
H39A H 1.0408 0.2835 1.3018 0.123 Uiso 1 1 calc R U . . .
H39B H 1.0403 0.1856 1.3242 0.123 Uiso 1 1 calc R U . . .
C40 C 1.0959(2) 0.2457(4) 1.4672(7) 0.126(2) Uani 1 1 d . . . . .
H40A H 1.0979 0.2995 1.5134 0.189 Uiso 1 1 calc R U . . .
H40B H 1.1273 0.2402 1.4142 0.189 Uiso 1 1 calc R U . . .
H40C H 1.0975 0.2014 1.5353 0.189 Uiso 1 1 calc R U . . .
N1 N 0.46071(12) 0.09760(16) 0.7930(3) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.50302(13) 0.26443(16) 0.9043(3) 0.0398(7) Uani 1 1 d . . . . .
O1 O 0.54413(11) 0.06244(17) 0.9116(3) 0.0638(8) Uani 1 1 d . . . . .
O2 O 0.37904(11) 0.13526(16) 0.6731(3) 0.0598(7) Uani 1 1 d . . . . .
O3 O 0.52202(10) 0.26585(15) 1.1326(2) 0.0501(7) Uani 1 1 d . . . . .
O4 O 0.67164(10) 0.43065(15) 0.7729(2) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.74902(10) 0.41429(15) 0.9878(2) 0.0531(7) Uani 1 1 d . . . . .
O6 O 0.72844(10) 0.34124(14) 1.2150(2) 0.0494(7) Uani 1 1 d . . . . .
H2N H 0.5173(15) 0.265(2) 0.820(4) 0.057(11) 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
O1 C1 N1 120.9(3) . .
O1 C1 C2 122.1(3) . .
N1 C1 C2 117.0(3) . .
C6 C2 C3 119.9(3) . .
C6 C2 C1 120.0(3) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 C3 119.4(4) . 3_656
C2 C3 C3 119.6(4) . 3_656
C7 C4 C3 120.1(3) . .
C7 C4 C5 119.6(3) . .
C3 C4 C5 120.3(3) . .
O2 C5 N1 119.4(3) . .
O2 C5 C4 123.5(3) . .
N1 C5 C4 117.1(3) . .
C2 C6 C7 120.7(3) . 3_656
C2 C6 H6 119.7 . .
C7 C6 H6 119.7 3_656 .
C4 C7 C6 120.3(3) . 3_656
C4 C7 H7 119.8 . .
C6 C7 H7 119.8 3_656 .
N1 C8 C9 112.9(3) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N2 C9 C8 114.1(3) . .
N2 C9 H9A 108.7 . .
C8 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
C8 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
O3 C10 N2 121.1(3) . .
O3 C10 C11 120.6(3) . .
N2 C10 C11 118.3(3) . .
C16 C11 C12 119.7(3) . .
C16 C11 C10 118.5(3) . .
C12 C11 C10 121.8(3) . .
C13 C12 C11 119.9(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
O4 C13 C12 125.4(3) . .
O4 C13 C14 114.3(3) . .
C12 C13 C14 120.3(3) . .
O5 C14 C15 119.7(3) . .
O5 C14 C13 120.7(3) . .
C15 C14 C13 119.3(3) . .
C16 C15 C14 120.8(3) . .
C16 C15 O6 124.7(3) . .
C14 C15 O6 114.5(3) . .
C15 C16 C11 120.1(3) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
O4 C17 C18 107.0(3) . .
O4 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
O4 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.6 . .
C17 C18 C19 115.5(3) . .
C17 C18 H18A 108.4 . .
C19 C18 H18A 108.4 . .
C17 C18 H18B 108.4 . .
C19 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C18 C19 C20 112.3(3) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C21 C20 C19 115.6(4) . .
C21 C20 H20A 108.4 . .
C19 C20 H20A 108.4 . .
C21 C20 H20B 108.4 . .
C19 C20 H20B 108.4 . .
H20A C20 H20B 107.4 . .
C22 C21 C20 113.3(4) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 119.1(5) . .
C21 C22 C23B 102.6(7) . .
C21 C22 H22A 107.5 . .
C23 C22 H22A 107.5 . .
C21 C22 H22B 107.5 . .
C23 C22 H22B 107.5 . .
H22A C22 H22B 107.0 . .
C24 C23 C22 109.0(8) . .
C24 C23 H23A 109.9 . .
C22 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C22 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C24B C23B C22 106.9(12) . .
C24B C23B H23C 110.3 . .
C22 C23B H23C 110.3 . .
C24B C23B H23D 110.3 . .
C22 C23B H23D 110.3 . .
H23C C23B H23D 108.6 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
O5 C25 C26 108.5(4) . .
O5 C25 H25A 110.0 . .
C26 C25 H25A 110.0 . .
O5 C25 H25B 110.0 . .
C26 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
C27 C26 C25 117.5(5) . .
C27 C26 H26A 107.9 . .
C25 C26 H26A 107.9 . .
C27 C26 H26B 107.9 . .
C25 C26 H26B 107.9 . .
H26A C26 H26B 107.2 . .
C28 C27 C26 119.0(5) . .
C28 C27 H27A 107.6 . .
C26 C27 H27A 107.6 . .
C28 C27 H27B 107.6 . .
C26 C27 H27B 107.6 . .
H27A C27 H27B 107.0 . .
C29 C28 C27 122.3(5) . .
C29 C28 H28A 106.7 . .
C27 C28 H28A 106.7 . .
C29 C28 H28B 106.7 . .
C27 C28 H28B 106.7 . .
H28A C28 H28B 106.6 . .
C28 C29 C30 123.9(5) . .
C28 C29 H29A 106.4 . .
C30 C29 H29A 106.4 . .
C28 C29 H29B 106.4 . .
C30 C29 H29B 106.4 . .
H29A C29 H29B 106.4 . .
C31 C30 C29 125.3(6) . .
C31 C30 H30A 106.0 . .
C29 C30 H30A 106.0 . .
C31 C30 H30B 106.0 . .
C29 C30 H30B 106.0 . .
H30A C30 H30B 106.3 . .
C30 C31 C32 125.5(7) . .
C30 C31 H31A 106.0 . .
C32 C31 H31A 106.0 . .
C30 C31 H31B 106.0 . .
C32 C31 H31B 106.0 . .
H31A C31 H31B 106.3 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O6 C33 C34 107.1(3) . .
O6 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
O6 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
C35 C34 C33 113.7(3) . .
C35 C34 H34A 108.8 . .
C33 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 112.6(3) . .
C34 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
C34 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C37 C36 C35 114.1(4) . .
C37 C36 H36A 108.7 . .
C35 C36 H36A 108.7 . .
C37 C36 H36B 108.7 . .
C35 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C36 C37 C38 113.2(4) . .
C36 C37 H37A 108.9 . .
C38 C37 H37A 108.9 . .
C36 C37 H37B 108.9 . .
C38 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C39 C38 C37 114.5(4) . .
C39 C38 H38A 108.6 . .
C37 C38 H38A 108.6 . .
C39 C38 H38B 108.6 . .
C37 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
C38 C39 C40 113.7(5) . .
C38 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
C38 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C1 N1 C5 124.4(3) . .
C1 N1 C8 118.0(3) . .
C5 N1 C8 117.5(3) . .
C10 N2 C9 122.4(3) . .
C10 N2 H2N 119(2) . .
C9 N2 H2N 117(2) . .
C13 O4 C17 118.6(3) . .
C14 O5 C25 115.9(3) . .
C15 O6 C33 117.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.223(4) .
C1 N1 1.399(4) .
C1 C2 1.482(5) .
C2 C6 1.370(5) .
C2 C3 1.407(4) .
C3 C4 1.401(5) .
C3 C3 1.413(6) 3_656
C4 C7 1.381(4) .
C4 C5 1.476(5) .
C5 O2 1.217(4) .
C5 N1 1.402(4) .
C6 C7 1.402(5) 3_656
C6 H6 0.9500 .
C7 C6 1.402(5) 3_656
C7 H7 0.9500 .
C8 N1 1.474(4) .
C8 C9 1.514(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.447(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O3 1.241(4) .
C10 N2 1.336(4) .
C10 C11 1.484(5) .
C11 C16 1.387(4) .
C11 C12 1.399(4) .
C12 C13 1.378(5) .
C12 H12 0.9500 .
C13 O4 1.365(4) .
C13 C14 1.401(5) .
C14 O5 1.376(4) .
C14 C15 1.380(4) .
C15 C16 1.380(4) .
C15 O6 1.383(4) .
C16 H16 0.9500 .
C17 O4 1.438(4) .
C17 C18 1.501(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.507(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.528(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.518(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.518(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.530(10) .
C22 C23B 1.717(17) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.439(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23B C24B 1.50(2) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25 O5 1.415(4) .
C25 C26 1.479(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.477(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.474(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.419(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.461(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.407(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.464(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O6 1.439(4) .
C33 C34 1.515(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.512(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.524(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.514(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.514(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.507(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.529(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N2 H2N 0.94(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O3 0.94(4) 1.94(4) 2.822(3) 157(3) 4_565
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
O1 C1 C2 C6 -0.8(5) . .
N1 C1 C2 C6 -179.7(3) . .
O1 C1 C2 C3 -179.6(3) . .
N1 C1 C2 C3 1.5(5) . .
C6 C2 C3 C4 -179.9(3) . .
C1 C2 C3 C4 -1.0(5) . .
C6 C2 C3 C3 1.6(5) . 3_656
C1 C2 C3 C3 -179.6(3) . 3_656
C2 C3 C4 C7 -179.3(3) . .
C3 C3 C4 C7 -0.7(5) 3_656 .
C2 C3 C4 C5 1.1(5) . .
C3 C3 C4 C5 179.7(3) 3_656 .
C7 C4 C5 O2 -0.9(5) . .
C3 C4 C5 O2 178.7(3) . .
C7 C4 C5 N1 178.7(3) . .
C3 C4 C5 N1 -1.7(4) . .
C3 C2 C6 C7 -1.1(5) . 3_656
C1 C2 C6 C7 -179.9(3) . 3_656
C3 C4 C7 C6 0.2(5) . 3_656
C5 C4 C7 C6 179.8(3) . 3_656
N1 C8 C9 N2 -65.4(4) . .
O3 C10 C11 C16 20.3(5) . .
N2 C10 C11 C16 -161.7(3) . .
O3 C10 C11 C12 -158.1(3) . .
N2 C10 C11 C12 19.9(5) . .
C16 C11 C12 C13 0.7(5) . .
C10 C11 C12 C13 179.0(3) . .
C11 C12 C13 O4 176.8(3) . .
C11 C12 C13 C14 -1.1(5) . .
O4 C13 C14 O5 -3.6(4) . .
C12 C13 C14 O5 174.4(3) . .
O4 C13 C14 C15 -176.7(3) . .
C12 C13 C14 C15 1.4(5) . .
O5 C14 C15 C16 -174.5(3) . .
C13 C14 C15 C16 -1.4(5) . .
O5 C14 C15 O6 5.0(4) . .
C13 C14 C15 O6 178.1(3) . .
C14 C15 C16 C11 1.0(5) . .
O6 C15 C16 C11 -178.4(3) . .
C12 C11 C16 C15 -0.7(5) . .
C10 C11 C16 C15 -179.1(3) . .
O4 C17 C18 C19 -67.8(4) . .
C17 C18 C19 C20 178.5(3) . .
C18 C19 C20 C21 175.2(4) . .
C19 C20 C21 C22 -69.0(6) . .
C20 C21 C22 C23 -148.1(6) . .
C20 C21 C22 C23B 167.6(6) . .
C21 C22 C23 C24 -68.6(10) . .
C23B C22 C23 C24 9.1(12) . .
C21 C22 C23B C24B 75.9(13) . .
C23 C22 C23B C24B -43.1(11) . .
O5 C25 C26 C27 -65.3(6) . .
C25 C26 C27 C28 175.4(5) . .
C26 C27 C28 C29 169.2(5) . .
C27 C28 C29 C30 -179.4(5) . .
C28 C29 C30 C31 176.1(6) . .
C29 C30 C31 C32 179.6(6) . .
O6 C33 C34 C35 -65.6(4) . .
C33 C34 C35 C36 179.3(3) . .
C34 C35 C36 C37 -175.7(4) . .
C35 C36 C37 C38 178.8(4) . .
C36 C37 C38 C39 -174.3(4) . .
C37 C38 C39 C40 179.6(4) . .
O1 C1 N1 C5 178.8(3) . .
C2 C1 N1 C5 -2.3(5) . .
O1 C1 N1 C8 1.4(5) . .
C2 C1 N1 C8 -179.8(3) . .
O2 C5 N1 C1 -178.0(3) . .
C4 C5 N1 C1 2.3(5) . .
O2 C5 N1 C8 -0.5(5) . .
C4 C5 N1 C8 179.8(3) . .
C9 C8 N1 C1 103.5(4) . .
C9 C8 N1 C5 -74.1(4) . .
O3 C10 N2 C9 1.2(5) . .
C11 C10 N2 C9 -176.8(3) . .
C8 C9 N2 C10 -86.0(4) . .
C12 C13 O4 C17 -12.7(5) . .
C14 C13 O4 C17 165.3(3) . .
C18 C17 O4 C13 -154.8(3) . .
C15 C14 O5 C25 -108.4(4) . .
C13 C14 O5 C25 78.6(4) . .
C26 C25 O5 C14 174.8(4) . .
C16 C15 O6 C33 20.4(5) . .
C14 C15 O6 C33 -159.1(3) . .
C34 C33 O6 C15 172.8(3) . .
