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#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/99/1519980.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_1519980
loop_
_publ_author_name
'Callear, Samantha K.'
'Hursthouse, Michael B.'
_publ_section_title
;
 1,1,3,3-Tetramethlybutylammonium succinate hemihydrate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              517
_journal_year                    2008
_chemical_formula_sum            'C12 H26 N O4.5'
_chemical_formula_weight         256.34
_chemical_name_systematic
;
Succinic Acid and 1,1,3,3-tetramethylbutylamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.232(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5580(5)
_cell_length_b                   9.1910(3)
_cell_length_c                   25.2770(9)
_cell_measurement_reflns_used    40557
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3039.15(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30587
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.6448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                3706
_reflns_number_total             6913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-517.cif
_cod_data_source_block           07skc0032p21c
_cod_depositor_comments
;
Citation :
Callear, Samantha K. and Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/517)

More at:
http://ecrystals.chem.soton.ac.uk/517/
;
_cod_original_cell_volume        3039.15(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519980
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9287(3) 0.7000(5) 0.12004(16) 0.0237(9) Uani 1 1 d . . .
C2 C 0.9875(3) 0.7761(5) 0.08543(16) 0.0265(10) Uani 1 1 d . . .
H2A H 0.9713 0.8813 0.0842 0.032 Uiso 1 1 calc R . .
H2B H 0.9653 0.7380 0.0475 0.032 Uiso 1 1 calc R . .
C3 C 1.1017(3) 0.7561(5) 0.10698(16) 0.0250(9) Uani 1 1 d . . .
H3A H 1.1363 0.8079 0.0826 0.030 Uiso 1 1 calc R . .
H3B H 1.1181 0.6514 0.1060 0.030 Uiso 1 1 calc R . .
C4 C 1.1428(3) 0.8122(4) 0.16505(16) 0.0212(9) Uani 1 1 d . . .
O1A O 0.8417(2) 0.7641(3) 0.11903(13) 0.0326(7) Uani 1 1 d . . .
H1 H 0.8117 0.7176 0.1388 0.049 Uiso 1 1 calc R . .
O1B O 0.9589(2) 0.5891(3) 0.14548(12) 0.0284(7) Uani 1 1 d . . .
O4A O 1.2377(2) 0.7889(3) 0.18722(11) 0.0278(7) Uani 1 1 d . . .
O4B O 1.0842(2) 0.8755(3) 0.18758(11) 0.0250(7) Uani 1 1 d . . .
C21 C 0.7327(4) 1.3781(5) 0.07624(18) 0.0374(12) Uani 1 1 d . . .
H21A H 0.6771 1.3840 0.0425 0.056 Uiso 1 1 calc R . .
H21B H 0.7784 1.4617 0.0783 0.056 Uiso 1 1 calc R . .
H21C H 0.7041 1.3786 0.1080 0.056 Uiso 1 1 calc R . .
C22 C 0.7925(3) 1.2380(5) 0.07605(17) 0.0277(10) Uani 1 1 d . . .
C23 C 0.8951(3) 1.2317(4) 0.12109(16) 0.0254(9) Uani 1 1 d . . .
H23A H 0.9297 1.1417 0.1140 0.030 Uiso 1 1 calc R . .
H23B H 0.9367 1.3137 0.1134 0.030 Uiso 1 1 calc R . .
C24 C 0.9065(3) 1.2349(4) 0.18327(16) 0.0225(9) Uani 1 1 d . . .
C26 C 0.8227(4) 1.2306(6) 0.02157(18) 0.0444(13) Uani 1 1 d . . .
H26A H 0.7612 1.2379 -0.0091 0.067 Uiso 1 1 calc R . .
H26B H 0.8572 1.1380 0.0193 0.067 Uiso 1 1 calc R . .
H26C H 0.8690 1.3113 0.0197 0.067 Uiso 1 1 calc R . .
C27 C 0.7225(4) 1.1085(5) 0.0781(2) 0.0406(12) Uani 1 1 d . . .
H27A H 0.6933 1.1194 0.1095 0.061 Uiso 1 1 calc R . .
H27B H 0.7621 1.0182 0.0819 0.061 Uiso 1 1 calc R . .
H27C H 0.6672 1.1052 0.0441 0.061 Uiso 1 1 calc R . .
C28 C 0.8567(4) 1.1083(4) 0.20523(18) 0.0321(11) Uani 1 1 d . . .
H28A H 0.8772 1.1101 0.2454 0.048 Uiso 1 1 calc R . .
H28B H 0.8787 1.0165 0.1922 0.048 Uiso 1 1 calc R . .
H28C H 0.7822 1.1169 0.1922 0.048 Uiso 1 1 calc R . .
C29 C 1.0209(3) 1.2381(5) 0.21204(18) 0.0343(11) Uani 1 1 d . . .
H29A H 1.0523 1.3229 0.1995 0.051 Uiso 1 1 calc R . .
H29B H 1.0531 1.1491 0.2033 0.051 Uiso 1 1 calc R . .
H29C H 1.0305 1.2445 0.2518 0.051 Uiso 1 1 calc R . .
N25 N 0.8636(3) 1.3743(3) 0.19943(13) 0.0227(8) Uani 1 1 d . . .
H25A H 0.8884 1.4511 0.1842 0.034 Uiso 1 1 calc R . .
H25B H 0.8823 1.3831 0.2366 0.034 Uiso 1 1 calc R . .
H25C H 0.7942 1.3727 0.1873 0.034 Uiso 1 1 calc R . .
C31 C 0.6458(3) 0.6725(4) 0.16273(16) 0.0215(9) Uani 1 1 d . . .
C32 C 0.6108(3) 0.8005(5) 0.12497(17) 0.0277(10) Uani 1 1 d . . .
H32A H 0.6486 0.8003 0.0963 0.033 Uiso 1 1 calc R . .
H32B H 0.6283 0.8915 0.1463 0.033 Uiso 1 1 calc R . .
C33 C 0.4972(3) 0.7998(5) 0.09745(17) 0.0287(10) Uani 1 1 d . . .
H33A H 0.4812 0.8802 0.0705 0.034 Uiso 1 1 calc R . .
H33B H 0.4791 0.7072 0.0772 0.034 Uiso 1 1 calc R . .
C34 C 0.4331(3) 0.8163(4) 0.13737(17) 0.0229(9) Uani 1 1 d . . .
O31A O 0.7393(2) 0.6384(3) 0.17453(12) 0.0286(7) Uani 1 1 d . . .
O31B O 0.5808(2) 0.6072(3) 0.18134(11) 0.0254(7) Uani 1 1 d . . .
O34A O 0.3465(2) 0.7460(3) 0.12315(11) 0.0278(7) Uani 1 1 d . . .
H34 H 0.3124 0.7635 0.1458 0.042 Uiso 1 1 calc R . .
O34B O 0.4595(2) 0.8925(3) 0.17859(12) 0.0275(7) Uani 1 1 d . . .
C41 C 0.2534(5) 0.1357(5) 0.0491(2) 0.0610(18) Uani 1 1 d . . .
H41A H 0.2075 0.1224 0.0728 0.092 Uiso 1 1 calc R . .
H41B H 0.2988 0.0512 0.0525 0.092 Uiso 1 1 calc R . .
H41C H 0.2130 0.1452 0.0109 0.092 Uiso 1 1 calc R . .
C42 C 0.3175(4) 0.2733(5) 0.06620(19) 0.0398(12) Uani 1 1 d . . .
C43 C 0.3975(3) 0.2538(5) 0.12187(15) 0.0270(10) Uani 1 1 d . . .
H43A H 0.4491 0.3314 0.1241 0.032 Uiso 1 1 calc R . .
H43B H 0.4326 0.1604 0.1199 0.032 Uiso 1 1 calc R . .
C44 C 0.3690(3) 0.2543(4) 0.17725(16) 0.0226(9) Uani 1 1 d . . .
C46 C 0.3800(5) 0.3012(7) 0.0242(2) 0.0653(19) Uani 1 1 d . . .
H46A H 0.3334 0.3095 -0.0126 0.098 Uiso 1 1 calc R . .
H46B H 0.4272 0.2200 0.0250 0.098 Uiso 1 1 calc R . .
H46C H 0.4189 0.3916 0.0335 0.098 Uiso 1 1 calc R . .
C47 C 0.2464(4) 0.4030(5) 0.06441(19) 0.0440(13) Uani 1 1 d . . .
H47A H 0.2040 0.4165 0.0269 0.066 Uiso 1 1 calc R . .
H47B H 0.2872 0.4908 0.0763 0.066 Uiso 1 1 calc R . .
H47C H 0.2024 0.3849 0.0889 0.066 Uiso 1 1 calc R . .
C48 C 0.2772(3) 0.1615(5) 0.17970(19) 0.0333(11) Uani 1 1 d . . .
H48A H 0.2872 0.0619 0.1682 0.050 Uiso 1 1 calc R . .
H48B H 0.2152 0.2024 0.1551 0.050 Uiso 1 1 calc R . .
H48C H 0.2702 0.1604 0.2173 0.050 Uiso 1 1 calc R . .
C49 C 0.3586(3) 0.4083(5) 0.19846(17) 0.0301(10) Uani 1 1 d . . .
H49A H 0.3562 0.4033 0.2368 0.045 Uiso 1 1 calc R . .
H49B H 0.2956 0.4528 0.1763 0.045 Uiso 1 1 calc R . .
H49C H 0.4174 0.4670 0.1958 0.045 Uiso 1 1 calc R . .
N45 N 0.4609(2) 0.1867(4) 0.21683(13) 0.0216(8) Uani 1 1 d . . .
H45A H 0.4523 0.1892 0.2513 0.032 Uiso 1 1 calc R . .
H45B H 0.5181 0.2376 0.2160 0.032 Uiso 1 1 calc R . .
H45C H 0.4677 0.0928 0.2070 0.032 Uiso 1 1 calc R . .
O1W O 0.6417(2) 1.3283(3) 0.20936(13) 0.0274(7) Uani 1 1 d D . .
H1W H 0.682(3) 1.327(4) 0.2411(10) 0.040(15) Uiso 1 1 d D . .
H2W H 0.621(4) 1.415(3) 0.2036(18) 0.064(19) Uiso 1 1 d 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
O1B C1 O1A 124.2(4) . .
O1B C1 C2 122.8(4) . .
O1A C1 C2 113.0(4) . .
C1 C2 C3 112.6(3) . .
C1 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 C3 C4 112.9(3) . .
C2 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
C2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
O4B C4 O4A 124.8(4) . .
O4B C4 C3 119.1(4) . .
O4A C4 C3 116.1(3) . .
C1 O1A H1 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C21 C22 C27 108.7(4) . .
C21 C22 C26 107.9(4) . .
C27 C22 C26 108.0(4) . .
C21 C22 C23 113.9(3) . .
C27 C22 C23 113.0(4) . .
C26 C22 C23 104.9(4) . .
C24 C23 C22 125.4(3) . .
C24 C23 H23A 106.0 . .
C22 C23 H23A 106.0 . .
C24 C23 H23B 106.0 . .
C22 C23 H23B 106.0 . .
H23A C23 H23B 106.3 . .
N25 C24 C28 108.1(3) . .
N25 C24 C29 105.7(3) . .
C28 C24 C29 109.4(4) . .
N25 C24 C23 110.5(3) . .
C28 C24 C23 115.0(3) . .
C29 C24 C23 107.7(3) . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C24 N25 H25A 109.5 . .
C24 N25 H25B 109.5 . .
H25A N25 H25B 109.5 . .
C24 N25 H25C 109.5 . .
H25A N25 H25C 109.5 . .
H25B N25 H25C 109.5 . .
O31B C31 O31A 123.5(4) . .
O31B C31 C32 118.3(4) . .
O31A C31 C32 118.1(3) . .
C31 C32 C33 113.5(3) . .
C31 C32 H32A 108.9 . .
C33 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C33 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C34 C33 C32 112.9(3) . .
C34 C33 H33A 109.0 . .
C32 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
C32 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
O34B C34 O34A 123.8(4) . .
O34B C34 C33 122.4(4) . .
O34A C34 C33 113.7(4) . .
C34 O34A H34 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C47 C42 C41 109.3(4) . .
C47 C42 C43 113.9(4) . .
C41 C42 C43 111.8(4) . .
C47 C42 C46 107.9(4) . .
C41 C42 C46 108.4(4) . .
C43 C42 C46 105.4(4) . .
C42 C43 C44 122.8(4) . .
C42 C43 H43A 106.6 . .
C44 C43 H43A 106.6 . .
C42 C43 H43B 106.6 . .
C44 C43 H43B 106.6 . .
H43A C43 H43B 106.6 . .
N45 C44 C48 106.5(3) . .
N45 C44 C49 106.5(3) . .
C48 C44 C49 110.6(3) . .
N45 C44 C43 103.9(3) . .
C48 C44 C43 115.8(3) . .
C49 C44 C43 112.8(3) . .
C42 C46 H46A 109.5 . .
C42 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C42 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C49 H49A 109.5 . .
C44 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C44 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44 N45 H45A 109.5 . .
C44 N45 H45B 109.5 . .
H45A N45 H45B 109.5 . .
C44 N45 H45C 109.5 . .
H45A N45 H45C 109.5 . .
H45B N45 H45C 109.5 . .
H1W O1W H2W 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1B 1.218(5) .
C1 O1A 1.312(5) .
C1 C2 1.502(6) .
C2 C3 1.512(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.517(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O4B 1.239(4) .
C4 O4A 1.279(5) .
O1A H1 0.8400 .
C21 C22 1.522(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.532(6) .
C22 C26 1.538(6) .
C22 C23 1.550(6) .
C23 C24 1.539(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N25 1.506(5) .
C24 C28 1.522(6) .
C24 C29 1.530(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
N25 H25A 0.9100 .
N25 H25B 0.9100 .
N25 H25C 0.9100 .
C31 O31B 1.256(4) .
C31 O31A 1.262(5) .
C31 C32 1.511(5) .
C32 C33 1.514(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.503(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O34B 1.228(5) .
C34 O34A 1.306(5) .
O34A H34 0.8400 .
C41 C42 1.531(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C47 1.526(6) .
C42 C43 1.545(6) .
C42 C46 1.545(7) .
C43 C44 1.546(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N45 1.511(5) .
C44 C48 1.524(5) .
C44 C49 1.533(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
N45 H45A 0.9100 .
N45 H45B 0.9100 .
N45 H45C 0.9100 .
O1W H1W 0.843(18) .
O1W H2W 0.846(19) .
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
O1A H1 O31A 0.84 1.67 2.502(4) 172.7 .
N25 H25C O1W 0.91 2.32 3.113(4) 146.2 .
N25 H25A O1B 0.91 1.99 2.890(4) 168.5 1_565
O1W H2W O31B 0.846(19) 1.889(19) 2.729(4) 172(5) 1_565
N25 H25B O4B 0.91 1.85 2.756(4) 172.4 2_755
O1W H1W O4A 0.843(18) 1.885(19) 2.718(4) 170(4) 2_755
O34A H34 O4A 0.84 1.65 2.491(4) 175.1 1_455
N45 H45A O31B 0.91 2.02 2.871(4) 155.8 2_645
N45 H45A O34B 0.91 2.64 3.199(4) 120.8 2_645
N45 H45B O1W 0.91 1.92 2.825(4) 173.8 1_545
N45 H45C O34B 0.91 1.97 2.870(4) 170.8 1_545
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045350
