#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:36:02 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 298984 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/36/7063648.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_7063648
loop_
_publ_author_name
'Maheswari, Ganesan'
'Elancheziyan, Mari'
'Harathi, Jonnagaddala'
'Raji, Atchudan'
'Ashamary, Francis'
'Mahaan, Ramalingam'
'Kalambate, Pramod K.'
'Lee, Hon Man'
'Rosenkranz, Andreas'
'Manoj, Devaraj'
_publ_section_title
;
 Self-assembled single-crystalline hydrogen-bonded frameworks: a potential
 metal-free molecule towards proton conductivity and electrochemical
 detection of organic and inorganic pollutants
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4205
_journal_page_last               4217
_journal_paper_doi               10.1039/D4NJ05382F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C10 H4 O8), 2(C11 H11 N5), 3(H2 O)'
_chemical_formula_sum            'C42 H36 N10 O19'
_chemical_formula_weight         984.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-01-07T10:27:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.79460(10)
_cell_length_b                   23.1642(4)
_cell_length_c                   22.7365(4)
_cell_measurement_reflns_used    12572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.871
_cell_measurement_theta_min      1.966
_cell_volume                     1991.73(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0828295
_diffrn_orient_matrix_UB_12      0.0187758
_diffrn_orient_matrix_UB_13      -0.0623906
_diffrn_orient_matrix_UB_21      -0.2153252
_diffrn_orient_matrix_UB_22      0.0556917
_diffrn_orient_matrix_UB_23      0.0063918
_diffrn_orient_matrix_UB_31      0.335821
_diffrn_orient_matrix_UB_32      0.0311036
_diffrn_orient_matrix_UB_33      0.0262458
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22566
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.585
_diffrn_reflns_theta_min         2.728
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.76275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       needle
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+0.8586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0
_reflns_number_gt                3473
_reflns_number_total             3953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj05382f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063648.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063648
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.945
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_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 0.1419(4) 0.69288(6) 0.58403(6) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.0531(4) 0.70217(7) 0.64123(7) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.109702 0.674917 0.671785 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1227(4) 0.75331(7) 0.65164(7) 0.0283(3) Uani 1 1 d . . . . .
H3 H -0.187153 0.761706 0.690224 0.034 Uiso 1 1 calc R U . . .
C4 C -0.2050(4) 0.79223(7) 0.60619(7) 0.0282(3) Uani 1 1 d . . . . .
H4 H -0.321918 0.827653 0.612666 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1081(4) 0.77681(6) 0.55081(7) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.4488(4) 0.59733(6) 0.60526(7) 0.0251(3) Uani 1 1 d D . . . .
H6 H 0.417316 0.593316 0.646079 0.03 Uiso 1 1 calc R U . . .
C7 C 0.6168(4) 0.56024(7) 0.57144(7) 0.0253(3) Uani 1 1 d D . . . .
H7 H 0.724869 0.524905 0.584175 0.03 Uiso 1 1 calc R U . . .
C8 C 0.4325(4) 0.63199(6) 0.51402(6) 0.0226(3) Uani 1 1 d D . . . .
H8 H 0.387308 0.656194 0.48051 0.027 Uiso 1 1 calc R U . . .
N2 N 0.3303(3) 0.64265(5) 0.56861(5) 0.0217(3) Uani 1 1 d D . . . .
N3 N 0.6043(3) 0.58270(5) 0.51491(6) 0.0247(3) Uani 1 1 d D . . . .
H3A H 0.696178 0.566639 0.484592 0.03 Uiso 1 1 calc R U . . .
C9 C -0.3362(8) 0.86728(12) 0.49621(16) 0.0299(6) Uani 0.790(7) 1 d D U P A 1
H9 H -0.385596 0.89051 0.52897 0.036 Uiso 0.790(7) 1 calc R U P A 1
C10 C -0.3866(7) 0.88171(13) 0.43838(18) 0.0320(6) Uani 0.790(7) 1 d D U P A 1
H10 H -0.477758 0.917342 0.42306 0.038 Uiso 0.790(7) 1 calc R U P A 1
C11 C -0.1677(9) 0.79428(14) 0.44193(14) 0.0315(6) Uani 0.790(7) 1 d D U P A 1
H11 H -0.078199 0.757978 0.430655 0.038 Uiso 0.790(7) 1 calc R U P A 1
N4 N -0.1990(16) 0.81217(19) 0.49803(15) 0.0263(6) Uani 0.790(7) 1 d D U P A 1
N5 N -0.2825(7) 0.83572(11) 0.40582(11) 0.0323(5) Uani 0.790(7) 1 d D U P A 1
H5A H -0.291271 0.834258 0.367054 0.039 Uiso 0.790(7) 1 calc R U P A 1
C39 C -0.252(4) 0.7993(5) 0.4512(6) 0.0313(12) Uani 0.210(7) 1 d D U P A 2
H39 H -0.219946 0.762536 0.433977 0.038 Uiso 0.210(7) 1 calc R U P A 2
C30 C -0.366(3) 0.8494(6) 0.4213(5) 0.0334(12) Uani 0.210(7) 1 d D U P A 2
H30 H -0.419402 0.854337 0.380034 0.04 Uiso 0.210(7) 1 calc R U P A 2
C31 C -0.286(3) 0.8697(5) 0.5168(5) 0.0306(13) Uani 0.210(7) 1 d D U P A 2
H31 H -0.279694 0.890566 0.552823 0.037 Uiso 0.210(7) 1 calc R U P A 2
N34 N -0.196(7) 0.8126(8) 0.5100(6) 0.0280(13) Uani 0.210(7) 1 d D U P A 2
N35 N -0.381(2) 0.8895(4) 0.4645(5) 0.0336(12) Uani 0.210(7) 1 d D U P A 2
H35 H -0.448603 0.925359 0.457709 0.04 Uiso 0.210(7) 1 calc R U P A 2
C12 C 0.9687(4) 0.51398(6) 0.24083(6) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.9198(4) 0.52994(7) 0.29891(6) 0.0240(3) Uani 1 1 d . . . . .
H13 H 0.834725 0.501483 0.324297 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9881(4) 0.58497(6) 0.32191(6) 0.0236(3) Uani 1 1 d . . . . .
C15 C 1.1242(4) 0.62696(6) 0.28508(7) 0.0238(3) Uani 1 1 d . . . . .
C16 C 1.1809(4) 0.61072(7) 0.22771(7) 0.0245(3) Uani 1 1 d . . . . .
H16 H 1.278201 0.638677 0.203121 0.029 Uiso 1 1 calc R U . . .
C17 C 1.1048(4) 0.55626(7) 0.20379(7) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.8561(4) 0.45192(7) 0.22559(7) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.8742(4) 0.43346(6) 0.17291(5) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.7415(4) 0.42159(5) 0.26403(5) 0.0373(3) Uani 1 1 d . . . . .
C19 C 0.890(4) 0.5923(4) 0.3831(5) 0.0291(13) Uani 0.763(8) 1 d . U P B 1
O3 O 0.8364(13) 0.64309(13) 0.40343(14) 0.0488(8) Uani 0.763(8) 1 d . U P B 1
O4 O 0.8837(19) 0.5522(3) 0.4193(3) 0.0314(11) Uani 0.763(8) 1 d . U P B 1
C29 C 0.881(12) 0.5995(15) 0.3883(15) 0.026(2) Uani 0.237(8) 1 d . U P B 2
O23 O 0.896(7) 0.5461(10) 0.4106(11) 0.029(3) Uani 0.237(8) 1 d . U P B 2
O24 O 0.671(3) 0.6398(4) 0.3924(4) 0.0342(17) Uani 0.237(8) 1 d . U P B 2
H24 H 0.593283 0.650555 0.358528 0.051 Uiso 0.237(8) 1 calc R U P B 2
C20 C 1.226(2) 0.6886(3) 0.29751(19) 0.0260(9) Uani 0.763(8) 1 d . U P B 5
O5 O 1.1095(8) 0.71423(8) 0.34398(11) 0.0324(6) Uani 0.763(8) 1 d . U P B 5
H5 H 1.010502 0.68976 0.364355 0.049 Uiso 0.763(8) 1 calc R U P B 5
O6 O 1.4010(13) 0.7160(3) 0.2638(3) 0.0292(8) Uani 0.763(8) 1 d . U P B 5
C40 C 1.224(7) 0.6893(11) 0.3117(7) 0.0243(19) Uani 0.237(8) 1 d . U P B 6
O45 O 1.261(3) 0.6998(4) 0.3641(4) 0.0379(19) Uani 0.237(8) 1 d . U P B 6
O46 O 1.327(4) 0.7200(10) 0.2713(9) 0.031(2) Uani 0.237(8) 1 d . U P B 6
C21 C 1.1830(4) 0.55139(7) 0.13898(7) 0.0296(3) Uani 1 1 d . . . . .
O7 O 1.1048(4) 0.50452(6) 0.11060(6) 0.0511(4) Uani 1 1 d . . . . .
H7A H 1.020846 0.480521 0.133366 0.077 Uiso 1 1 calc R U . . .
O8 O 1.3128(4) 0.59247(5) 0.11535(5) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.0630(3) 0.72869(5) 0.53898(5) 0.0234(3) Uani 1 1 d . . . . .
O29 O 1.099(16) 0.5105(12) 0.0038(15) 0.069(5) Uani 0.063(6) 1 d . U P C 4
H29O H 0.905069 0.49829 0.007409 0.103 Uiso 0.437(6) 1 d R U P C 4
H29P H 1.206151 0.505492 0.035175 0.103 Uiso 0.437(6) 1 d R U P C 4
O9 O 1.3309(18) 0.50812(17) -0.00599(18) 0.0722(19) Uani 0.437(6) 1 d . U P C 3
H9O H 1.200256 0.525425 0.013557 0.108 Uiso 0.063(6) 1 d R U P C 3
H9P H 1.207186 0.485847 -0.024994 0.108 Uiso 0.063(6) 1 d R U P C 3
O10 O -0.3646(4) 0.82578(5) 0.28745(5) 0.0407(3) Uani 1 1 d . . . . .
H10O H -0.485477 0.797449 0.284693 0.061 Uiso 1 1 d R U . . .
H10P H -0.487593 0.851156 0.273454 0.061 Uiso 1 1 d R U . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
_geom_angle_publ_flag
N1 C1 C2 124.58(14) . . ?
N1 C1 N2 113.87(13) . . ?
C2 C1 N2 121.54(14) . . ?
C1 C2 C3 116.69(15) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C4 C3 C2 120.60(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 116.65(14) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
N34 C5 N1 120.3(8) . . ?
N34 C5 C4 115.0(8) . . ?
N1 C5 C4 124.76(14) . . ?
N1 C5 N4 112.8(2) . . ?
C4 C5 N4 122.4(2) . . ?
C7 C6 N2 106.49(13) . . ?
C7 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C6 C7 N3 107.98(13) . . ?
C6 C7 H7 126 . . ?
N3 C7 H7 126 . . ?
N3 C8 N2 108.88(13) . . ?
N3 C8 H8 125.6 . . ?
N2 C8 H8 125.6 . . ?
C8 N2 C6 107.99(12) . . ?
C8 N2 C1 124.21(12) . . ?
C6 N2 C1 127.78(12) . . ?
C8 N3 C7 108.66(13) . . ?
C8 N3 H3A 125.7 . . ?
C7 N3 H3A 125.7 . . ?
C10 C9 N4 106.3(2) . . ?
C10 C9 H9 126.9 . . ?
N4 C9 H9 126.9 . . ?
C9 C10 N5 107.9(2) . . ?
C9 C10 H10 126 . . ?
N5 C10 H10 126 . . ?
N5 C11 N4 108.3(3) . . ?
N5 C11 H11 125.8 . . ?
N4 C11 H11 125.8 . . ?
C11 N4 C9 108.5(3) . . ?
C11 N4 C5 124.4(3) . . ?
C9 N4 C5 127.1(3) . . ?
C11 N5 C10 109.0(2) . . ?
C11 N5 H5A 125.5 . . ?
C10 N5 H5A 125.5 . . ?
N34 C39 C30 107.9(11) . . ?
N34 C39 H39 126.1 . . ?
C30 C39 H39 126.1 . . ?
N35 C30 C39 104.2(8) . . ?
N35 C30 H30 127.9 . . ?
C39 C30 H30 127.9 . . ?
N35 C31 N34 106.8(9) . . ?
N35 C31 H31 126.6 . . ?
N34 C31 H31 126.6 . . ?
C5 N34 C39 125.3(14) . . ?
C5 N34 C31 126.8(12) . . ?
C39 N34 C31 107.7(11) . . ?
C31 N35 C30 113.4(8) . . ?
C31 N35 H35 123.3 . . ?
C30 N35 H35 123.3 . . ?
C13 C12 C17 117.51(14) . . ?
C13 C12 C18 113.93(13) . . ?
C17 C12 C18 128.55(13) . . ?
C14 C13 C12 124.13(14) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C13 C14 C15 118.30(14) . . ?
C13 C14 C19 113.8(4) . . ?
C15 C14 C19 127.8(4) . . ?
C13 C14 C29 118.9(13) . . ?
C15 C14 C29 122.7(12) . . ?
C16 C15 C14 117.59(14) . . ?
C16 C15 C20 112.1(2) . . ?
C14 C15 C20 130.3(2) . . ?
C16 C15 C40 123.3(7) . . ?
C14 C15 C40 119.0(7) . . ?
C15 C16 C17 124.57(14) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C12 117.86(14) . . ?
C16 C17 C21 113.07(13) . . ?
C12 C17 C21 129.07(14) . . ?
O2 C18 O1 121.64(15) . . ?
O2 C18 C12 118.98(14) . . ?
O1 C18 C12 119.36(14) . . ?
O4 C19 O3 115.7(10) . . ?
O4 C19 C14 123.9(9) . . ?
O3 C19 C14 120.1(8) . . ?
O24 C29 O23 133(4) . . ?
O24 C29 C14 116(3) . . ?
O23 C29 C14 99(3) . . ?
C29 O24 H24 109.5 . . ?
O6 C20 O5 120.1(6) . . ?
O6 C20 C15 121.2(5) . . ?
O5 C20 C15 118.7(5) . . ?
C20 O5 H5 109.5 . . ?
O45 C40 O46 126(2) . . ?
O45 C40 C15 123.9(18) . . ?
O46 C40 C15 108.2(14) . . ?
O8 C21 O7 121.60(15) . . ?
O8 C21 C17 119.01(14) . . ?
O7 C21 C17 119.37(14) . . ?
C21 O7 H7A 109.5 . . ?
C5 N1 C1 116.69(13) . . ?
O29 O29 H29O 21 3_765 . ?
O29 O29 H29P 116.5 3_765 . ?
H29O O29 H29P 105.1 . . ?
O9 O9 H9O 130.8 3_865 . ?
O9 O9 H9P 115.9 3_865 . ?
H9O O9 H9P 105.1 . . ?
H10O O10 H10P 105.1 . . ?
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 N1 1.3328(19) . ?
C1 C2 1.387(2) . ?
C1 N2 1.4245(19) . ?
C2 C3 1.389(2) . ?
C2 H2 0.95 . ?
C3 C4 1.387(2) . ?
C3 H3 0.95 . ?
C4 C5 1.387(2) . ?
C4 H4 0.95 . ?
C5 N34 1.267(15) . ?
C5 N1 1.329(2) . ?
C5 N4 1.470(4) . ?
C6 C7 1.348(2) . ?
C6 N2 1.3916(19) . ?
C6 H6 0.95 . ?
C7 N3 1.3838(19) . ?
C7 H7 0.95 . ?
C8 N3 1.3143(19) . ?
C8 N2 1.3532(18) . ?
C8 H8 0.95 . ?
N3 H3A 0.88 . ?
C9 C10 1.355(3) . ?
C9 N4 1.378(4) . ?
C9 H9 0.95 . ?
C10 N5 1.374(3) . ?
C10 H10 0.95 . ?
C11 N5 1.314(3) . ?
C11 N4 1.355(4) . ?
C11 H11 0.95 . ?
N5 H5A 0.88 . ?
C39 N34 1.371(13) . ?
C39 C30 1.396(12) . ?
C39 H39 0.95 . ?
C30 N35 1.356(11) . ?
C30 H30 0.95 . ?
C31 N35 1.297(10) . ?
C31 N34 1.378(15) . ?
C31 H31 0.95 . ?
N35 H35 0.88 . ?
C12 C13 1.398(2) . ?
C12 C17 1.417(2) . ?
C12 C18 1.531(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.95 . ?
C14 C15 1.409(2) . ?
C14 C19 1.480(11) . ?
C14 C29 1.63(3) . ?
C15 C16 1.391(2) . ?
C15 C20 1.501(8) . ?
C15 C40 1.60(2) . ?
C16 C17 1.394(2) . ?
C16 H16 0.95 . ?
C17 C21 1.531(2) . ?
C18 O2 1.2286(19) . ?
C18 O1 1.2788(19) . ?
C19 O4 1.240(14) . ?
C19 O3 1.287(10) . ?
C29 O24 1.24(4) . ?
C29 O23 1.34(5) . ?
O24 H24 0.84 . ?
C20 O6 1.229(9) . ?
C20 O5 1.320(6) . ?
O5 H5 0.84 . ?
C40 O45 1.211(17) . ?
C40 O46 1.25(3) . ?
C21 O8 1.217(2) . ?
C21 O7 1.285(2) . ?
O7 H7A 0.84 . ?
O29 O29 0.90(10) 3_765 ?
O29 H29O 0.8 . ?
O29 H29P 0.8 . ?
O9 O9 1.344(13) 3_865 ?
O9 H9O 0.8001 . ?
O9 H9P 0.8 . ?
O10 H10O 0.8 . ?
O10 H10P 0.8001 . ?
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
N1 C1 C2 C3 -1.6(2) . . . . ?
N2 C1 C2 C3 178.40(13) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 N34 178.1(13) . . . . ?
C3 C4 C5 N1 -1.7(2) . . . . ?
C3 C4 C5 N4 176.0(3) . . . . ?
N2 C6 C7 N3 0.47(17) . . . . ?
N3 C8 N2 C6 0.40(16) . . . . ?
N3 C8 N2 C1 179.06(12) . . . . ?
C7 C6 N2 C8 -0.54(16) . . . . ?
C7 C6 N2 C1 -179.13(13) . . . . ?
N1 C1 N2 C8 1.9(2) . . . . ?
C2 C1 N2 C8 -178.15(14) . . . . ?
N1 C1 N2 C6 -179.73(13) . . . . ?
C2 C1 N2 C6 0.2(2) . . . . ?
N2 C8 N3 C7 -0.11(16) . . . . ?
C6 C7 N3 C8 -0.23(17) . . . . ?
N4 C9 C10 N5 0.3(4) . . . . ?
N5 C11 N4 C9 -0.5(5) . . . . ?
N5 C11 N4 C5 177.9(4) . . . . ?
C10 C9 N4 C11 0.1(5) . . . . ?
C10 C9 N4 C5 -178.3(4) . . . . ?
N1 C5 N4 C11 10.4(6) . . . . ?
C4 C5 N4 C11 -167.5(4) . . . . ?
N1 C5 N4 C9 -171.4(4) . . . . ?
C4 C5 N4 C9 10.6(7) . . . . ?
N4 C11 N5 C10 0.7(4) . . . . ?
C9 C10 N5 C11 -0.6(3) . . . . ?
N34 C39 C30 N35 -1.8(17) . . . . ?
N1 C5 N34 C39 25(3) . . . . ?
C4 C5 N34 C39 -154.4(19) . . . . ?
N1 C5 N34 C31 -161.4(17) . . . . ?
C4 C5 N34 C31 19(3) . . . . ?
C30 C39 N34 C5 176(2) . . . . ?
C30 C39 N34 C31 2(2) . . . . ?
N35 C31 N34 C5 -176(2) . . . . ?
N35 C31 N34 C39 -2(2) . . . . ?
N34 C31 N35 C30 0.4(17) . . . . ?
C39 C30 N35 C31 0.9(14) . . . . ?
C17 C12 C13 C14 1.7(2) . . . . ?
C18 C12 C13 C14 -176.94(14) . . . . ?
C12 C13 C14 C15 -1.8(2) . . . . ?
C12 C13 C14 C19 175.6(6) . . . . ?
C12 C13 C14 C29 173.7(18) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C19 C14 C15 C16 -176.8(7) . . . . ?
C29 C14 C15 C16 -175.1(19) . . . . ?
C13 C14 C15 C20 -179.1(4) . . . . ?
C13 C14 C15 C40 -176.7(11) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C20 C15 C16 C17 -179.0(3) . . . . ?
C40 C15 C16 C17 178.3(11) . . . . ?
C15 C16 C17 C12 -1.7(2) . . . . ?
C15 C16 C17 C21 178.04(14) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C18 C12 C17 C16 178.46(15) . . . . ?
C13 C12 C17 C21 -179.61(15) . . . . ?
C18 C12 C17 C21 -1.2(3) . . . . ?
C13 C12 C18 O2 -1.2(2) . . . . ?
C17 C12 C18 O2 -179.61(16) . . . . ?
C13 C12 C18 O1 176.91(15) . . . . ?
C17 C12 C18 O1 -1.5(3) . . . . ?
C13 C14 C19 O4 27.6(14) . . . . ?
C15 C14 C19 O4 -155.2(9) . . . . ?
C13 C14 C19 O3 -159.0(8) . . . . ?
C15 C14 C19 O3 18.1(14) . . . . ?
C13 C14 C29 O24 -121(2) . . . . ?
C15 C14 C29 O24 54(4) . . . . ?
C13 C14 C29 O23 26(3) . . . . ?
C15 C14 C29 O23 -158.6(18) . . . . ?
C16 C15 C20 O6 -13.0(7) . . . . ?
C14 C15 C20 O6 166.4(4) . . . . ?
C16 C15 C20 O5 163.6(4) . . . . ?
C14 C15 C20 O5 -17.1(7) . . . . ?
C16 C15 C40 O45 -160.7(16) . . . . ?
C14 C15 C40 O45 16(3) . . . . ?
C16 C15 C40 O46 6(2) . . . . ?
C14 C15 C40 O46 -177.8(14) . . . . ?
C16 C17 C21 O8 3.0(2) . . . . ?
C12 C17 C21 O8 -177.32(16) . . . . ?
C16 C17 C21 O7 -175.87(16) . . . . ?
C12 C17 C21 O7 3.8(3) . . . . ?
N34 C5 N1 C1 -179.0(13) . . . . ?
C4 C5 N1 C1 0.7(2) . . . . ?
N4 C5 N1 C1 -177.2(3) . . . . ?
C2 C1 N1 C5 1.0(2) . . . . ?
N2 C1 N1 C5 -178.99(12) . . . . ?
