data_2003796
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1587
_journal_page_last     1590
_publ_section_title
;
Depogen, a Haemorheological Agent
;
_chemical_formula_moiety     'C24 H32 N O4 + , C9 H9 N4 O4 - , H2 O'
_chemical_formula_sum     'C33 H43 N5 O9'
_chemical_formula_weight     653.72
_symmetry_cell_setting     orthorhombic
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-x+1/4, y+1/4, z+1/4'
    'x+1/4, -y+1/4, z+1/4'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    '-x+1/4, y+3/4, z+3/4'
    'x+1/4, -y+3/4, z+3/4'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    '-x+3/4, y+1/4, z+3/4'
    'x+3/4, -y+1/4, z+3/4'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    '-x+3/4, y+3/4, z+1/4'
    'x+3/4, -y+3/4, z+1/4'
_symmetry_space_group_name_H-M     'F d d 2'
_cell_length_a     24.612(6)
_cell_length_b     60.310(8)
_cell_length_c     9.131(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     13553.6(105)
_cell_formula_units_Z     16
_exptl_crystal_density_diffrn     1.281
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54180
_cell_measurement_reflns_used     20
_cell_measurement_theta_min     20.93
_cell_measurement_theta_max     57.85
_exptl_absorpt_coefficient_mu     0.779
_cell_measurement_temperature     293(2)
_exptl_crystal_description     hexagonal
_exptl_crystal_size_max     0.300
_exptl_crystal_size_mid     0.300
_exptl_crystal_size_min     0.150
_exptl_crystal_colour     yellow
_chemical_compound_source     synthesis
_diffrn_measurement_device     AFC6S
_diffrn_measurement_method     '\w/2\q scans'
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_reflns_number     4311
_reflns_number_total     3738
_reflns_number_observed     1925
_reflns_observed_criterion     >2sigma(I)
_diffrn_reflns_av_R_equivalents     0.9346
_diffrn_reflns_theta_max     75.36
_diffrn_reflns_limit_h_min     -30
_diffrn_reflns_limit_h_max     29
_diffrn_reflns_limit_k_min     -54
_diffrn_reflns_limit_k_max     75
_diffrn_reflns_limit_l_min     -6
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     3
_diffrn_standards_interval_count     150
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     -0.95
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_obs     0.0581
_refine_ls_wR_factor_obs     0.1556
_refine_ls_wR_factor_all     0.2132
_refine_ls_goodness_of_fit_obs     1.126
_refine_ls_goodness_of_fit_all     1.024
_refine_ls_number_reflns     3733
_refine_ls_number_parameters     439
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.1162P)^2^ + 6.9099P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_shift/esd_max     -0.240
_refine_diff_density_max     0.341
_refine_diff_density_min     -0.297
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_extinction_coef     0.00006(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.0322
'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.0180
'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.0091
'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     -0.16(68)
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    N1 1 0.7246(2) 0.02130(10) -0.1008(8) 0.056(2)
    H1 1 0.7510(2) 0.01245(10) -0.1201(8) 0.098(12)
    C2 1 0.7296(3) 0.03492(11) 0.0082(9) 0.048(2)
    C3 1 0.6872(3) 0.05122(11) 0.0354(8) 0.046(2)
    C4 1 0.6858(3) 0.06326(11) 0.1662(8) 0.049(2)
    H4 1 0.7109(3) 0.06036(11) 0.2397(8) 0.098(12)
    C5 1 0.6470(3) 0.07943(11) 0.1854(8) 0.047(2)
    C6 1 0.6103(3) 0.08436(11) 0.0710(9) 0.051(2)
    C7 1 0.6122(3) 0.07243(12) -0.0581(9) 0.056(2)
    H7 1 0.5878(3) 0.07562(12) -0.1331(9) 0.098(12)
    C8 1 0.6502(3) 0.05577(11) -0.0762(9) 0.051(2)
    C9 1 0.6542(3) 0.04326(13) -0.2175(10) 0.063(2)
    H9A 1 0.6778(3) 0.05117(13) -0.2845(10) 0.095(9)
    H9B 1 0.6185(3) 0.04220(13) -0.2620(10) 0.095(9)
    C10 1 0.6763(4) 0.02038(14) -0.1911(11) 0.069(2)
    H10A 1 0.6489(4) 0.01139(14) -0.1431(11) 0.095(9)
    H10B 1 0.6851(4) 0.01349(14) -0.2841(11) 0.095(9)
    C11 1 0.7801(3) 0.03327(12) 0.0994(10) 0.058(2)
    H11A 1 0.8007(3) 0.02036(12) 0.0685(10) 0.095(9)
    H11B 1 0.7699(3) 0.03107(12) 0.2009(10) 0.095(9)
    C12 1 0.8161(3) 0.05343(12) 0.0891(9) 0.053(2)
    C13 1 0.8310(3) 0.06161(13) -0.0471(10) 0.066(2)
    H13 1 0.8178(3) 0.05485(13) -0.1314(10) 0.098(12)
    C14 1 0.8649(4) 0.07943(14) -0.0593(12) 0.072(3)
    C15 1 0.8862(4) 0.08926(14) 0.0668(12) 0.074(3)
    C16 1 0.8717(4) 0.0812(2) 0.1997(12) 0.084(3)
    H16 1 0.8849(4) 0.0879(2) 0.2843(12) 0.098(12)
    C17 1 0.8374(4) 0.0631(2) 0.2105(12) 0.079(3)
    H17 1 0.8287(4) 0.0575(2) 0.3024(12) 0.098(12)
    O18 1 0.6406(2) 0.09182(8) 0.3094(6) 0.0575(13)
    C19 1 0.6651(4) 0.08420(13) 0.4400(10) 0.066(2)
    H19A 1 0.7043(4) 0.08561(13) 0.4335(10) 0.095(9)
    H19B 1 0.6562(4) 0.06871(13) 0.4559(10) 0.095(9)
    C20 1 0.6437(5) 0.0981(2) 0.5642(11) 0.093(3)
    H20A 1 0.6598(5) 0.0932(2) 0.6544(11) 0.156(14)
    H20B 1 0.6050(5) 0.0965(2) 0.5698(11) 0.156(14)
    H20C 1 0.6528(5) 0.1133(2) 0.5476(11) 0.156(14)
    O21 1 0.5753(2) 0.10120(9) 0.0993(7) 0.0644(14)
    C22 1 0.5366(4) 0.1071(2) -0.0117(14) 0.092(4)
    H22A 1 0.5139(4) 0.0945(2) -0.0363(14) 0.095(9)
    H22B 1 0.5550(4) 0.1121(2) -0.0996(14) 0.095(9)
    C23 1 0.5034(5) 0.1253(2) 0.052(2) 0.134(6)
    H23A 1 0.4766(5) 0.1300(2) -0.0176(20) 0.156(14)
    H23B 1 0.5265(5) 0.1376(2) 0.0764(20) 0.156(14)
    H23C 1 0.4856(5) 0.1201(2) 0.1393(20) 0.156(14)
    O24 1 0.9210(3) 0.10661(10) 0.0435(9) 0.097(2)
    C25 1 0.9481(4) 0.1154(2) 0.1732(13) 0.099(4)
    H25A 1 0.9661(4) 0.1036(2) 0.2269(13) 0.095(9)
    H25B 1 0.9220(4) 0.1226(2) 0.2375(13) 0.095(9)
    C26 1 0.9895(5) 0.1322(2) 0.1178(17) 0.148(7)
    H26A 1 1.0085(5) 0.1385(2) 0.1994(17) 0.156(14)
    H26B 1 0.9711(5) 0.1437(2) 0.0648(17) 0.156(14)
    H26C 1 1.0148(5) 0.1249(2) 0.0541(17) 0.156(14)
    O27 1 0.8807(4) 0.08854(15) -0.1880(9) 0.123(3)
    C28 1 0.8674(5) 0.0775(2) -0.3312(11) 0.146(7)
    H28A 0.49(3) 0.8931(5) 0.0657(2) -0.3532(11) 0.095(9)
    H28B 0.49(3) 0.8309(5) 0.0714(2) -0.3307(11) 0.095(9)
    H28C 0.51(3) 0.8619(5) 0.0616(2) -0.3191(11) 0.095(9)
    H28D 0.51(3) 0.8956(5) 0.0800(2) -0.4037(11) 0.095(9)
    C29A 0.49(3) 0.8724(5) 0.0959(2) -0.4360(11) 0.16(2)
    H29A 0.49(3) 0.8654(5) 0.0906(2) -0.5333(11) 0.156(14)
    H29B 0.49(3) 0.9085(5) 0.1019(2) -0.4314(11) 0.156(14)
    H29C 0.49(3) 0.8466(5) 0.1073(2) -0.4117(11) 0.156(14)
    C29B 0.51(3) 0.8150(8) 0.0893(4) -0.3717(25) 0.128(12)
    H29D 0.51(3) 0.8020(8) 0.0837(4) -0.4637(25) 0.156(14)
    H29E 0.51(3) 0.8217(8) 0.1049(4) -0.3798(25) 0.156(14)
    H29F 0.51(3) 0.7883(8) 0.0866(4) -0.2971(25) 0.156(14)
    N30 1 0.4906(3) 0.05157(11) 0.4346(10) 0.068(2)
    C31 1 0.4935(3) 0.05137(14) 0.5840(12) 0.069(2)
    N32 1 0.4673(3) 0.03396(13) 0.6564(9) 0.071(2)
    C33 1 0.4425(3) 0.0155(2) 0.5877(12) 0.069(2)
    C34 1 0.4429(3) 0.01724(13) 0.4361(10) 0.057(2)
    N35 1 0.4248(3) 0.00283(11) 0.3272(10) 0.071(2)
    C36 1 0.4370(5) 0.0128(2) 0.2008(14) 0.093(3)
    H36 1 0.4281(5) 0.0068(2) 0.1101(14) 0.098(12)
    N37 1 0.4635(4) 0.0326(2) 0.2153(10) 0.092(3)
    C38 1 0.4663(3) 0.03480(14) 0.3622(10) 0.064(2)
    C39 1 0.3935(3) -0.01708(13) 0.3485(14) 0.078(3)
    H39A 1 0.4061(3) -0.02434(13) 0.4371(14) 0.095(9)
    H39B 1 0.4005(3) -0.02705(13) 0.2673(14) 0.095(9)
    C40 1 0.3329(3) -0.01352(14) 0.3605(11) 0.062(2)
    O41 1 0.3141(2) 0.00163(11) 0.2897(10) 0.090(2)
    O42 1 0.3071(3) -0.02675(12) 0.4371(9) 0.090(2)
    O43 1 0.4232(3) 0.00046(12) 0.6625(9) 0.100(2)
    O44 1 0.5167(3) 0.06593(11) 0.6534(9) 0.092(2)
    O45 1 0.3015(5) 0.0307(2) 0.0355(13) 0.165(5)
    H45A 1 0.3003(5) 0.0201(2) 0.1255(13) 0.198(54)
    H45B 1 0.2576(5) 0.0282(2) -0.0016(13) 0.198(54)
    C46 1 0.5146(4) 0.0703(2) 0.3559(15) 0.101(4)
    H46A 1 0.5027(30) 0.0839(2) 0.3998(64) 0.156(14)
    H46B 1 0.5033(30) 0.0699(9) 0.2553(27) 0.156(14)
    H46C 1 0.5535(4) 0.0693(9) 0.3610(88) 0.156(14)
    C47 1 0.4695(6) 0.0338(2) 0.8164(13) 0.110(4)
    H47A 1 0.4612(35) 0.0483(4) 0.8530(14) 0.156(14)
    H47B 1 0.5053(12) 0.0295(14) 0.8477(13) 0.156(14)
    H47C 1 0.4435(25) 0.0233(11) 0.8535(14) 0.156(14)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    N1 0.055(3) 0.007(3) -0.002(3) 0.052(3) -0.008(3) 0.063(4)
    C2 0.052(3) -0.002(3) -0.004(3) 0.041(3) 0.002(3) 0.051(4)
    C3 0.048(3) -0.006(3) 0.004(3) 0.047(3) -0.002(3) 0.044(4)
    C4 0.053(4) -0.003(3) -0.007(3) 0.047(3) 0.000(3) 0.046(4)
    C5 0.059(4) -0.003(3) 0.003(3) 0.047(3) -0.001(3) 0.037(4)
    C6 0.052(4) 0.007(3) 0.001(3) 0.049(3) -0.001(3) 0.051(4)
    C7 0.054(4) 0.013(3) -0.010(4) 0.064(4) -0.004(4) 0.050(4)
    C8 0.056(4) 0.003(3) -0.003(3) 0.052(4) 0.000(3) 0.044(4)
    C9 0.068(5) 0.017(4) -0.012(4) 0.066(4) -0.012(4) 0.056(5)
    C10 0.070(5) 0.006(4) -0.021(4) 0.063(4) -0.021(4) 0.074(6)
    C11 0.052(4) 0.005(3) -0.002(4) 0.059(4) 0.009(4) 0.064(5)
    C12 0.048(3) 0.005(3) -0.011(4) 0.050(4) 0.001(4) 0.060(5)
    C13 0.070(5) -0.009(4) -0.020(4) 0.064(4) -0.001(4) 0.062(5)
    C14 0.080(6) -0.019(4) -0.037(5) 0.064(5) 0.019(5) 0.073(6)
    C15 0.071(5) -0.011(4) -0.030(5) 0.056(4) -0.001(5) 0.094(8)
    C16 0.088(7) -0.024(6) -0.006(5) 0.096(7) -0.020(6) 0.067(6)
    C17 0.068(5) -0.016(5) -0.005(4) 0.104(7) -0.016(5) 0.066(6)
    O18 0.073(3) -0.001(2) -0.003(2) 0.055(3) -0.006(2) 0.044(3)
    C19 0.093(6) -0.015(4) -0.006(5) 0.051(4) -0.002(4) 0.054(5)
    C20 0.151(10) -0.026(6) 0.006(6) 0.078(6) -0.015(5) 0.051(5)
    O21 0.064(3) 0.016(3) -0.005(3) 0.063(3) -0.016(3) 0.066(3)
    C22 0.076(6) 0.041(5) -0.031(6) 0.091(6) -0.033(6) 0.110(9)
    C23 0.110(9) 0.065(8) -0.055(10) 0.118(9) -0.064(10) 0.175(15)
    O24 0.097(4) -0.029(3) -0.053(4) 0.073(4) 0.017(4) 0.120(6)
    C25 0.087(6) -0.011(5) -0.050(7) 0.071(5) -0.017(7) 0.140(10)
    C26 0.129(10) -0.053(8) -0.087(12) 0.097(8) 0.028(10) 0.217(19)
    O27 0.158(7) -0.081(6) -0.051(5) 0.126(6) 0.042(5) 0.084(5)
    C28 0.194(16) -0.074(12) -0.079(11) 0.144(12) 0.053(9) 0.099(10)
    C29A 0.278(46) -0.143(30) -0.023(17) 0.169(28) 0.012(13) 0.035(11)
    C29B 0.139(23) -0.023(17) -0.025(20) 0.113(20) -0.018(18) 0.132(24)
    N30 0.066(4) -0.010(3) 0.005(4) 0.068(4) 0.014(4) 0.069(5)
    C31 0.063(5) -0.007(4) -0.004(5) 0.060(5) 0.000(5) 0.084(7)
    N32 0.070(5) -0.010(4) -0.006(4) 0.078(5) 0.013(4) 0.067(4)
    C33 0.061(5) 0.003(4) 0.005(5) 0.068(5) 0.015(5) 0.077(6)
    C34 0.048(4) 0.000(3) 0.003(4) 0.059(4) 0.007(4) 0.065(5)
    N35 0.062(4) -0.003(3) 0.009(4) 0.063(4) -0.001(4) 0.089(5)
    C36 0.102(8) -0.014(7) 0.010(6) 0.101(8) -0.007(6) 0.075(7)
    N37 0.103(7) -0.028(6) 0.007(5) 0.102(6) 0.008(5) 0.072(6)
    C38 0.062(5) -0.005(4) 0.003(4) 0.067(5) 0.005(4) 0.064(5)
    C39 0.060(4) 0.004(4) -0.003(5) 0.058(4) -0.011(5) 0.114(8)
    C40 0.068(5) 0.002(4) 0.000(4) 0.054(4) -0.011(4) 0.066(5)
    O41 0.075(4) 0.017(3) -0.003(4) 0.081(4) 0.009(4) 0.114(6)
    O42 0.087(4) -0.020(4) 0.014(4) 0.099(5) -0.002(4) 0.085(5)
    O43 0.105(5) -0.029(4) 0.011(5) 0.098(5) 0.026(5) 0.098(6)
    O44 0.092(4) -0.017(4) -0.025(4) 0.082(4) -0.001(4) 0.101(6)
    O45 0.169(9) -0.097(8) -0.024(8) 0.180(9) 0.050(9) 0.146(9)
    C46 0.092(7) -0.036(6) 0.008(7) 0.094(7) 0.026(7) 0.115(9)
    C47 0.130(10) -0.014(8) -0.017(7) 0.128(10) -0.002(7) 0.071(7)