#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/72/4317279.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_4317279
loop_
_publ_author_name
'Urko García-Couceiro'
'Oscar Castillo'
'Javier Cepeda'
'Mónica Lanchas'
'Antonio Luque'
'Sonia Pérez-Yáñez'
'Pascual Román'
'Daniel Vallejo-Sánchez'
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica.
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_contact_author_email       oscar.castillo@ehu.es
_publ_contact_author_fax         '+34-946 013 500'
_publ_contact_author_phone       '+34-946 015 991'
_publ_section_title
;
 Influence of the Synthetic Conditions on the Structural Diversity of
 Extended Manganese-Oxalato-1,2-bis(4-pyridyl)ethylene Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11346
_journal_page_last               11361
_journal_paper_doi               10.1021/ic100928t
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H24 Mn2 N5 O11'
_chemical_formula_sum            'C27 H24 Mn2 N5 O11'
_chemical_formula_weight         704.39
_chemical_name_systematic
;
catena-{tri(mu-oxalato)tetraaquatetra[1,2-bis(4-pyridyl)ethylene]
tetramanganese(II)} dinitrate
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.748(2)
_cell_length_b                   11.3430(10)
_cell_length_c                   24.652(2)
_cell_measurement_reflns_used    11168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.81
_cell_volume                     3839.1(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37861
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                5338
_reflns_number_total             11168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100928t_si_002_4.cif
_cod_data_source_block           compound-5a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317279
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
Mn1 Mn 0.49632(3) 0.24869(4) 0.286221(17) 0.03034(14) Uani 1 1 d . . .
O1W O 0.4946(2) 0.23878(19) 0.37432(9) 0.0637(8) Uani 1 1 d . . .
H11W H 0.5011 0.2105 0.4067 0.050 Uiso 1 1 d . . .
H12W H 0.4897 0.3136 0.3778 0.050 Uiso 1 1 d . . .
Mn2 Mn 0.49675(4) 0.59767(4) 0.391217(18) 0.03627(15) Uani 1 1 d . . .
O2W O 0.4920(2) 0.7870(2) 0.38422(9) 0.0545(7) Uani 1 1 d . . .
H21W H 0.4953 0.8535 0.3678 0.050 Uiso 1 1 d . . .
H22W H 0.4899 0.8022 0.4180 0.050 Uiso 1 1 d . . .
C1 C 0.5027(2) 0.0233(2) 0.21575(11) 0.0283(6) Uani 1 1 d . . .
O11 O 0.50287(15) 0.13040(16) 0.20685(8) 0.0359(5) Uani 1 1 d . . .
O12 O 0.49548(14) 0.44700(17) 0.32014(8) 0.0341(5) Uani 1 1 d . . .
C2 C 0.4991(2) -0.0178(2) 0.27462(11) 0.0295(6) Uani 1 1 d . . .
O21 O 0.49484(17) 0.05923(18) 0.30973(8) 0.0429(6) Uani 1 1 d . . .
O22 O 0.49865(15) 0.37358(16) 0.21792(7) 0.0353(5) Uani 1 1 d . . .
C3 C 0.4993(2) 0.5626(3) 0.51170(12) 0.0369(7) Uani 1 1 d . . .
O31 O 0.49974(18) 0.6454(2) 0.47980(8) 0.0488(6) Uani 1 1 d . . .
O32 O 0.50161(18) 0.43219(19) 0.43783(8) 0.0476(6) Uani 1 1 d . . .
N11 N 0.3324(2) 0.2463(3) 0.27307(12) 0.0494(7) Uani 1 1 d . . .
C12 C 0.2823(3) 0.3160(4) 0.23901(18) 0.0723(13) Uani 1 1 d . . .
H12 H 0.3174 0.3654 0.2172 0.087 Uiso 1 1 calc R . .
C13 C 0.1848(3) 0.3210(5) 0.23347(19) 0.0838(15) Uani 1 1 d . . .
H13 H 0.1550 0.3728 0.2085 0.101 Uiso 1 1 calc R . .
C14 C 0.1296(3) 0.2514(4) 0.26395(19) 0.0669(11) Uani 1 1 d . . .
C15 C 0.1792(3) 0.1738(4) 0.2971(2) 0.0814(14) Uani 1 1 d . . .
H15 H 0.1451 0.1197 0.3171 0.098 Uiso 1 1 calc R . .
C16 C 0.2802(3) 0.1747(4) 0.3013(2) 0.0735(13) Uani 1 1 d . . .
H16 H 0.3120 0.1223 0.3252 0.088 Uiso 1 1 calc R . .
C17 C 0.0236(3) 0.2610(4) 0.2599(2) 0.0766(13) Uani 1 1 d . . .
H17 H -0.0040 0.3079 0.2322 0.092 Uiso 1 1 calc R . .
C18 C 0.9668(3) 0.2110(5) 0.2908(2) 0.0826(14) Uani 1 1 d . . .
H18 H 0.9946 0.1630 0.3180 0.099 Uiso 1 1 calc R . .
C19 C 0.8597(3) 0.2215(4) 0.28775(19) 0.0650(12) Uani 1 1 d . . .
C20 C 0.8095(3) 0.2899(4) 0.24938(18) 0.0706(12) Uani 1 1 d . . .
H20 H 0.8426 0.3301 0.2231 0.085 Uiso 1 1 calc R . .
C21 C 0.7105(3) 0.2975(4) 0.25062(16) 0.0608(10) Uani 1 1 d . . .
H21 H 0.6773 0.3436 0.2246 0.073 Uiso 1 1 calc R . .
N22 N 0.6595(2) 0.2424(3) 0.28706(12) 0.0454(7) Uani 1 1 d . . .
C23 C 0.7090(3) 0.1764(4) 0.32261(18) 0.0658(11) Uani 1 1 d . . .
H23 H 0.6745 0.1362 0.3483 0.079 Uiso 1 1 calc R . .
C24 C 0.8075(3) 0.1631(4) 0.3243(2) 0.0748(13) Uani 1 1 d . . .
H24 H 0.8385 0.1145 0.3502 0.090 Uiso 1 1 calc R . .
N31 N 0.3339(2) 0.5838(3) 0.38154(12) 0.0519(8) Uani 1 1 d . . .
C32 C 0.2790(4) 0.6762(5) 0.3854(2) 0.0946(17) Uani 1 1 d . . .
H32 H 0.3080 0.7489 0.3926 0.113 Uiso 1 1 calc R . .
C33 C 0.1753(4) 0.6695(6) 0.3789(3) 0.113(2) Uani 1 1 d . . .
H33 H 0.1380 0.7376 0.3809 0.135 Uiso 1 1 calc R . .
C34 C 0.1318(3) 0.5656(6) 0.36993(18) 0.0815(15) Uani 1 1 d . . .
C35 C 0.1895(4) 0.4747(6) 0.3658(2) 0.110(2) Uani 1 1 d . . .
H35 H 0.1621 0.4008 0.3591 0.132 Uiso 1 1 calc R . .
C36 C 0.2884(3) 0.4845(5) 0.3712(2) 0.0926(17) Uani 1 1 d . . .
H36 H 0.3256 0.4168 0.3672 0.111 Uiso 1 1 calc R . .
C37 C 0.0211(4) 0.5507(6) 0.36611(19) 0.1010(18) Uani 1 1 d . . .
H37 H -0.0040 0.4780 0.3549 0.121 Uiso 1 1 calc R . .
C38 C 0.9654(4) 0.6259(6) 0.3765(2) 0.1011(18) Uani 1 1 d . . .
H38 H 0.9911 0.6999 0.3847 0.121 Uiso 1 1 calc R . .
C39 C 0.8582(3) 0.6126(5) 0.37758(17) 0.0755(14) Uani 1 1 d . . .
C40 C 0.8064(4) 0.7020(5) 0.3980(2) 0.0952(17) Uani 1 1 d . . .
H40 H 0.8380 0.7706 0.4097 0.114 Uiso 1 1 calc R . .
C41 C 0.7099(3) 0.6922(4) 0.4015(2) 0.0829(14) Uani 1 1 d . . .
H41 H 0.6767 0.7564 0.4148 0.100 Uiso 1 1 calc R . .
N42 N 0.6594(2) 0.5990(3) 0.38744(11) 0.0497(7) Uani 1 1 d . . .
C43 C 0.7092(3) 0.5091(4) 0.36823(18) 0.0744(13) Uani 1 1 d . . .
H43 H 0.6758 0.4401 0.3588 0.089 Uiso 1 1 calc R . .
C44 C 0.8060(3) 0.5133(5) 0.36176(18) 0.0858(15) Uani 1 1 d . . .
H44 H 0.8375 0.4496 0.3467 0.103 Uiso 1 1 calc R . .
N5 N 1.0270(5) -0.0376(7) 0.3890(3) 0.093(3) Uiso 0.54 1 d PDU A 1
O51 O 1.0596(6) 0.0525(8) 0.4091(4) 0.151(3) Uiso 0.54 1 d PD A 1
O52 O 1.0622(7) -0.0712(8) 0.3477(4) 0.154(3) Uiso 0.54 1 d PD A 1
O53 O 0.9412(7) -0.0566(11) 0.3935(6) 0.231(6) Uiso 0.54 1 d PD A 1
N6 N 1.0383(6) -0.0634(19) 0.3942(4) 0.37(3) Uiso 0.45 1 d PDU B 2
O61 O 1.1164(9) -0.0333(14) 0.3857(6) 0.212(6) Uiso 0.45 1 d PD B 2
O62 O 0.9801(10) -0.0714(11) 0.3588(5) 0.165(5) Uiso 0.45 1 d PD B 2
O63 O 1.0179(9) -0.0831(12) 0.4382(5) 0.190(5) Uiso 0.45 1 d PD B 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'
Mn Mn 0.3368 0.7283 '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
O1W Mn1 O22 142.92(8) . . ?
O1W Mn1 O21 71.92(8) . . ?
O22 Mn1 O21 145.17(7) . . ?
O1W Mn1 N22 92.97(11) . . ?
O22 Mn1 N22 88.47(10) . . ?
O21 Mn1 N22 89.40(10) . . ?
O1W Mn1 N11 94.60(11) . . ?
O22 Mn1 N11 87.26(10) . . ?
O21 Mn1 N11 90.18(10) . . ?
N22 Mn1 N11 171.89(10) . . ?
O1W Mn1 O11 142.64(7) . . ?
O22 Mn1 O11 74.41(7) . . ?
O21 Mn1 O11 70.78(7) . . ?
N22 Mn1 O11 84.78(9) . . ?
N11 Mn1 O11 87.43(9) . . ?
O1W Mn1 O12 72.55(7) . . ?
O22 Mn1 O12 70.37(7) . . ?
O21 Mn1 O12 144.47(7) . . ?
N22 Mn1 O12 92.84(9) . . ?
N11 Mn1 O12 92.21(9) . . ?
O11 Mn1 O12 144.74(7) . . ?
O2W Mn2 O32 153.12(8) . . ?
O2W Mn2 N42 90.91(11) . . ?
O32 Mn2 N42 91.38(10) . . ?
O2W Mn2 N31 92.03(11) . . ?
O32 Mn2 N31 89.94(10) . . ?
N42 Mn2 N31 170.78(10) . . ?
O2W Mn2 O31 80.62(8) . . ?
O32 Mn2 O31 72.51(8) . . ?
N42 Mn2 O31 94.06(10) . . ?
N31 Mn2 O31 95.04(10) . . ?
O2W Mn2 O11 76.77(7) . 2_655 ?
O32 Mn2 O11 130.10(7) . 2_655 ?
N42 Mn2 O11 84.52(9) . 2_655 ?
N31 Mn2 O11 87.65(9) . 2_655 ?
O31 Mn2 O11 157.32(8) . 2_655 ?
O2W Mn2 O12 129.76(7) . . ?
O32 Mn2 O12 77.11(7) . . ?
N42 Mn2 O12 86.85(9) . . ?
N31 Mn2 O12 84.56(9) . . ?
O31 Mn2 O12 149.62(8) . . ?
O11 Mn2 O12 53.03(6) 2_655 . ?
O11 C1 O12 124.1(3) . 2_645 ?
O11 C1 C2 118.0(2) . . ?
O12 C1 C2 117.9(2) 2_645 . ?
C1 O11 Mn1 114.12(17) . . ?
C1 O11 Mn2 91.51(16) . 2_645 ?
Mn1 O11 Mn2 154.28(9) . 2_645 ?
C1 O12 Mn1 113.90(18) 2_655 . ?
C1 O12 Mn2 91.37(17) 2_655 . ?
Mn1 O12 Mn2 154.70(9) . . ?
O21 C2 O22 126.8(3) . 2_645 ?
O21 C2 C1 117.1(2) . . ?
O22 C2 C1 116.1(2) 2_645 . ?
C2 O21 Mn1 120.00(19) . . ?
C2 O22 Mn1 121.64(17) 2_655 . ?
O31 C3 O32 127.2(3) . 3_666 ?
O31 C3 C3 117.9(3) . 3_666 ?
O32 C3 C3 114.9(3) 3_666 3_666 ?
C3 O31 Mn2 116.0(2) . . ?
C3 O32 Mn2 118.64(19) 3_666 . ?
C16 N11 C12 115.4(3) . . ?
C16 N11 Mn1 120.1(3) . . ?
C12 N11 Mn1 124.5(3) . . ?
N11 C12 C13 125.1(4) . . ?
C12 C13 C14 120.4(4) . . ?
C13 C14 C15 115.7(4) . . ?
C13 C14 C17 120.4(4) . . ?
C15 C14 C17 123.9(4) . . ?
C14 C15 C16 120.7(4) . . ?
N11 C16 C15 122.6(4) . . ?
C18 C17 C14 125.1(5) 1_455 . ?
C17 C18 C19 125.7(5) 1_655 . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 C18 119.3(4) . . ?
C20 C19 C18 122.8(4) . . ?
C21 C20 C19 118.9(4) . . ?
N22 C21 C20 123.3(4) . . ?
C23 N22 C21 116.5(3) . . ?
C23 N22 Mn1 120.5(3) . . ?
C21 N22 Mn1 122.9(2) . . ?
N22 C23 C24 124.3(4) . . ?
C19 C24 C23 119.1(4) . . ?
C32 N31 C36 115.8(4) . . ?
C32 N31 Mn2 121.1(3) . . ?
C36 N31 Mn2 123.0(3) . . ?
N31 C32 C33 122.0(5) . . ?
C34 C33 C32 120.1(5) . . ?
C35 C34 C33 116.2(5) . . ?
C35 C34 C37 120.9(6) . . ?
C33 C34 C37 123.0(5) . . ?
C34 C35 C36 122.3(5) . . ?
N31 C36 C35 123.6(5) . . ?
C38 C37 C34 124.1(7) 1_455 . ?
C37 C38 C39 125.8(7) 1_655 . ?
C40 C39 C44 116.2(4) . . ?
C40 C39 C38 118.3(5) . . ?
C44 C39 C38 125.5(5) . . ?
C41 C40 C39 120.3(5) . . ?
N42 C41 C40 124.6(5) . . ?
C41 N42 C43 116.1(4) . . ?
C41 N42 Mn2 120.9(3) . . ?
C43 N42 Mn2 122.9(3) . . ?
N42 C43 C44 122.9(4) . . ?
C43 C44 C39 119.8(4) . . ?
O52 N5 O53 117.0(3) . . ?
O52 N5 O51 117.0(3) . . ?
O53 N5 O51 117.0(3) . . ?
O62 N6 O63 119.97(8) . . ?
O62 N6 O61 120.00(9) . . ?
O63 N6 O61 120.00(9) . . ?
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
Mn1 O1W 2.176(2) . ?
Mn1 O22 2.2019(19) . ?
Mn1 O21 2.226(2) . ?
Mn1 N22 2.243(3) . ?
Mn1 N11 2.261(3) . ?
Mn1 O11 2.3780(19) . ?
Mn1 O12 2.400(2) . ?
Mn2 O2W 2.155(2) . ?
Mn2 O32 2.200(2) . ?
Mn2 N42 2.243(3) . ?
Mn2 N31 2.244(3) . ?
Mn2 O31 2.248(2) . ?
Mn2 O11 2.4463(19) 2_655 ?
Mn2 O12 2.447(2) . ?
C1 O11 1.235(3) . ?
C1 O12 1.239(3) 2_645 ?
C1 C2 1.528(4) . ?
O11 Mn2 2.4463(19) 2_645 ?
O12 C1 1.239(3) 2_655 ?
C2 O21 1.234(3) . ?
C2 O22 1.245(3) 2_645 ?
O22 C2 1.245(3) 2_655 ?
C3 O31 1.225(4) . ?
C3 O32 1.246(3) 3_666 ?
C3 C3 1.533(6) 3_666 ?
O32 C3 1.246(3) 3_666 ?
N11 C16 1.308(5) . ?
N11 C12 1.320(5) . ?
C12 C13 1.342(5) . ?
C13 C14 1.351(6) . ?
C14 C15 1.359(6) . ?
C14 C17 1.459(6) . ?
C15 C16 1.387(6) . ?
C17 C18 1.255(6) 1_455 ?
C18 C17 1.255(6) 1_655 ?
C18 C19 1.475(6) . ?
C19 C24 1.354(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.366(5) . ?
C21 N22 1.325(5) . ?
N22 C23 1.316(4) . ?
C23 C24 1.361(5) . ?
N31 C32 1.298(5) . ?
N31 C36 1.308(5) . ?
C32 C33 1.428(7) . ?
C33 C34 1.334(8) . ?
C34 C35 1.308(7) . ?
C34 C37 1.530(7) . ?
C35 C36 1.364(6) . ?
C37 C38 1.183(7) 1_455 ?
C38 C37 1.183(7) 1_655 ?
C38 C39 1.483(7) . ?
C39 C40 1.352(7) . ?
C39 C44 1.380(7) . ?
C40 C41 1.338(6) . ?
C41 N42 1.302(5) . ?
N42 C43 1.329(5) . ?
C43 C44 1.350(6) . ?
N5 O52 1.211(6) . ?
N5 O53 1.211(6) . ?
N5 O51 1.211(6) . ?
N6 O62 1.156(9) . ?
N6 O63 1.156(9) . ?
N6 O61 1.156(9) . ?
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
O1W H12W O12 0.86 2.08 2.714(3) 130.2 .
O1W H12W O32 0.86 2.00 2.694(3) 137.6 .
O2W H21W O21 0.86 2.74 3.594(3) 175.5 1_565
O2W H21W O22 0.86 2.13 2.712(3) 124.5 2_655
C13 H13 O62 0.93 2.51 3.357(12) 152.0 2_655
C13 H13 O53 0.93 2.89 3.763(13) 156.3 2_655
C15 H15 O51 0.93 2.72 3.564(10) 151.6 1_455
C15 H15 O52 0.93 2.58 3.476(10) 162.4 1_455
C15 H15 O61 0.93 2.47 3.352(14) 158.5 1_455
C17 H17 O52 0.93 2.50 3.424(10) 173.7 2_655
C17 H17 O62 0.93 2.66 3.488(15) 148.0 2_655
C18 H18 O51 0.93 2.68 3.603(11) 169.4 .
C18 H18 O52 0.93 2.90 3.707(11) 146.4 .
C18 H18 O62 0.93 2.85 3.616(13) 139.9 .
C20 H20 O52 0.93 2.50 3.430(10) 176.8 2_755
C24 H24 O53 0.93 2.60 3.489(15) 160.9 .
C24 H24 O62 0.93 2.87 3.635(14) 140.4 .
C33 H33 O52 0.93 2.53 3.397(11) 156.3 1_465
C33 H33 N6 0.93 2.67 3.60(2) 175.5 1_465
C38 H38 O53 0.93 2.86 3.643(14) 143.1 1_565
C38 H38 O63 0.93 2.81 3.690(15) 159.0 1_565
C38 H38 O62 0.93 2.67 3.469(14) 143.9 1_565
C40 H40 O53 0.93 2.46 3.311(12) 151.5 1_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.005 -0.013 0.000 545.7 42.4
2 0.332 -0.074 0.500 545.6 42.6
