#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205574.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_7205574
loop_
_publ_author_name
'Soegiarto, Airon C.'
'Yan, Wah'
'Kent, Andrew D.'
'Ward, Michael D.'
_publ_section_title
;
 Regulating low-dimensional magnetic behavior of organic radicals in
 crystalline hydrogen-bonded host frameworks
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2204
_journal_paper_doi               10.1039/c0jm03449e
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C23 H38 N9 O9 S2'
_chemical_formula_weight         648.74
_chemical_name_systematic
;

?

;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2608(3)
_cell_length_b                   23.5817(11)
_cell_length_c                   18.4741(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.80
_cell_volume                     3163.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57690
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0382
_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)+(0.0578P)²+0.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7477
_reflns_number_total             8388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0JM03449E.TXT
_cod_data_source_block           GDS_8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7205574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
S1 S 0.28424(5) 0.625624(18) 0.19254(2) 0.01821(9) Uani 1 1 d . . .
S2 S 0.68920(5) 0.850928(18) 0.78376(3) 0.01822(9) Uani 1 1 d . . .
O1 O 0.26671(18) 0.66747(6) 0.13498(8) 0.0244(3) Uani 1 1 d . . .
O2 O 0.11376(16) 0.59500(5) 0.20742(7) 0.0223(3) Uani 1 1 d . . .
O3 O 0.43843(17) 0.58677(5) 0.18004(7) 0.0228(3) Uani 1 1 d . . .
O4 O 0.69911(17) 0.91124(5) 0.76503(8) 0.0230(3) Uani 1 1 d . . .
O5 O 0.86338(18) 0.82903(5) 0.81045(7) 0.0225(3) Uani 1 1 d . . .
O6 O 0.53474(18) 0.83874(5) 0.83203(8) 0.0234(3) Uani 1 1 d . . .
N1 N 0.4826(2) 0.75314(7) 0.45858(9) 0.0237(3) Uani 1 1 d . . .
N2 N 0.5102(2) 0.72396(6) 0.51428(9) 0.0213(3) Uani 1 1 d . . .
C1 C 0.3383(2) 0.66351(8) 0.27189(10) 0.0173(3) Uani 1 1 d . . .
C2 C 0.3072(2) 0.63843(8) 0.33884(11) 0.0199(3) Uani 1 1 d . . .
H2 H 0.2537 0.6017 0.3414 0.024 Uiso 1 1 calc R . .
C3 C 0.3538(3) 0.66678(8) 0.40158(11) 0.0214(4) Uani 1 1 d . . .
H3 H 0.3324 0.6498 0.4474 0.026 Uiso 1 1 calc R . .
C4 C 0.4324(2) 0.72051(8) 0.39702(10) 0.0203(4) Uani 1 1 d . . .
C5 C 0.4585(3) 0.74632(8) 0.32986(11) 0.0255(4) Uani 1 1 d . . .
H5 H 0.5073 0.7836 0.3272 0.031 Uiso 1 1 calc R . .
C6 C 0.4130(3) 0.71740(8) 0.26697(11) 0.0236(4) Uani 1 1 d . . .
H6 H 0.4330 0.7344 0.2210 0.028 Uiso 1 1 calc R . .
C7 C 0.5571(2) 0.75721(8) 0.57673(10) 0.0199(3) Uani 1 1 d . . .
C8 C 0.5702(3) 0.81630(8) 0.57551(11) 0.0256(4) Uani 1 1 d . . .
H8 H 0.5496 0.8366 0.5319 0.031 Uiso 1 1 calc R . .
C9 C 0.6134(3) 0.84469(8) 0.63836(11) 0.0240(4) Uani 1 1 d . . .
H9 H 0.6240 0.8848 0.6381 0.029 Uiso 1 1 calc R . .
C10 C 0.6415(2) 0.81478(7) 0.70232(10) 0.0184(3) Uani 1 1 d . . .
C11 C 0.6315(2) 0.75571(7) 0.70341(10) 0.0206(4) Uani 1 1 d . . .
H11 H 0.6543 0.7353 0.7468 0.025 Uiso 1 1 calc R . .
C12 C 0.5876(2) 0.72741(7) 0.64007(10) 0.0208(4) Uani 1 1 d . . .
H12 H 0.5784 0.6872 0.6401 0.025 Uiso 1 1 calc R . .
C13 C 0.3030(2) 0.44709(8) 0.25455(11) 0.0226(4) Uani 1 1 d . . .
N3 N 0.1439(2) 0.47361(7) 0.24372(10) 0.0269(4) Uani 1 1 d . . .
H3A H 0.0395 0.4563 0.2535 0.032 Uiso 1 1 calc R . .
H3B H 0.1430 0.5085 0.2267 0.032 Uiso 1 1 calc R . .
N4 N 0.4603(2) 0.47338(7) 0.23976(11) 0.0287(4) Uani 1 1 d . . .
H4A H 0.5659 0.4559 0.2469 0.034 Uiso 1 1 calc R . .
H4B H 0.4590 0.5082 0.2228 0.034 Uiso 1 1 calc R . .
N5 N 0.3050(2) 0.39461(7) 0.28010(11) 0.0265(3) Uani 1 1 d . . .
H5A H 0.4106 0.3772 0.2873 0.032 Uiso 1 1 calc R . .
H5B H 0.2007 0.3772 0.2899 0.032 Uiso 1 1 calc R . .
C14 C 0.2771(2) 0.82566(8) 0.08354(11) 0.0202(4) Uani 1 1 d . . .
N6 N 0.1211(2) 0.82004(7) 0.04728(9) 0.0244(3) Uani 1 1 d . . .
H6A H 0.1201 0.8024 0.0053 0.029 Uiso 1 1 calc R . .
H6B H 0.0182 0.8340 0.0651 0.029 Uiso 1 1 calc R . .
N7 N 0.2780(2) 0.85202(7) 0.14715(10) 0.0244(3) Uani 1 1 d . . .
H7A H 0.3815 0.8556 0.1715 0.029 Uiso 1 1 calc R . .
H7B H 0.1750 0.8659 0.1649 0.029 Uiso 1 1 calc R . .
N8 N 0.4315(2) 0.80481(7) 0.05690(9) 0.0240(3) Uani 1 1 d . . .
H8A H 0.4307 0.7871 0.0150 0.029 Uiso 1 1 calc R . .
H8B H 0.5352 0.8086 0.0811 0.029 Uiso 1 1 calc R . .
O7 O 0.8785(3) -0.09581(8) 0.96568(13) 0.0590(5) Uani 1 1 d . . .
O8 O 0.3946(2) 0.07594(6) 0.96706(10) 0.0364(4) Uani 1 1 d . . .
N9 N 0.5167(2) 0.03722(7) 0.97310(10) 0.0263(3) Uani 1 1 d . . .
C15 C 0.7744(3) -0.05569(10) 0.97000(14) 0.0376(5) Uani 1 1 d . . .
C16 C 0.7880(3) -0.00629(12) 0.91881(14) 0.0400(6) Uani 1 1 d . . .
H16A H 0.7244 -0.0164 0.8732 0.048 Uiso 1 1 calc R . .
H16B H 0.9195 0.0000 0.9071 0.048 Uiso 1 1 calc R . .
C17 C 0.7069(3) 0.04915(10) 0.94702(14) 0.0337(5) Uani 1 1 d . . .
C18 C 0.6240(3) -0.05279(9) 1.02508(13) 0.0345(5) Uani 1 1 d . . .
H18A H 0.6748 -0.0361 1.0700 0.041 Uiso 1 1 calc R . .
H18B H 0.5838 -0.0919 1.0365 0.041 Uiso 1 1 calc R . .
C19 C 0.4550(3) -0.01823(8) 1.00229(12) 0.0262(4) Uani 1 1 d . . .
C20 C 0.6957(3) 0.09258(12) 0.88578(17) 0.0480(7) Uani 1 1 d . . .
H20A H 0.6118 0.0787 0.8482 0.072 Uiso 1 1 calc R . .
H20B H 0.8185 0.0983 0.8650 0.072 Uiso 1 1 calc R . .
H20C H 0.6496 0.1287 0.9049 0.072 Uiso 1 1 calc R . .
C21 C 0.8188(4) 0.07374(11) 1.01032(17) 0.0462(6) Uani 1 1 d . . .
H21A H 0.7610 0.1089 1.0271 0.069 Uiso 1 1 calc R . .
H21B H 0.9447 0.0817 0.9941 0.069 Uiso 1 1 calc R . .
H21C H 0.8221 0.0462 1.0501 0.069 Uiso 1 1 calc R . .
C22 C 0.3335(4) -0.00701(11) 1.06802(15) 0.0416(5) Uani 1 1 d . . .
H22A H 0.4050 0.0131 1.1050 0.062 Uiso 1 1 calc R . .
H22B H 0.2896 -0.0432 1.0877 0.062 Uiso 1 1 calc R . .
H22C H 0.2279 0.0163 1.0536 0.062 Uiso 1 1 calc R . .
C23 C 0.3469(3) -0.04871(9) 0.94374(13) 0.0340(5) Uani 1 1 d . . .
H23A H 0.2466 -0.0243 0.9268 0.051 Uiso 1 1 calc R . .
H23B H 0.2956 -0.0839 0.9634 0.051 Uiso 1 1 calc R . .
H23C H 0.4288 -0.0576 0.9031 0.051 Uiso 1 1 calc R . .
O1W O 0.98795(19) 0.75628(6) 0.92308(8) 0.0254(3) Uani 1 1 d . . .
H1WA H 1.0097 0.7228 0.8948 0.083(12) Uiso 1 1 d R . .
H1WB H 0.9265 0.7835 0.8929 0.052(8) Uiso 1 1 d R . .
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'
S S 0.1246 0.1234 '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
O1 S1 O2 113.50(8) . . ?
O1 S1 O3 112.06(8) . . ?
O2 S1 O3 111.62(7) . . ?
O1 S1 C1 106.47(8) . . ?
O2 S1 C1 106.46(8) . . ?
O3 S1 C1 106.15(8) . . ?
O5 S2 O6 113.02(8) . . ?
O5 S2 O4 112.49(8) . . ?
O6 S2 O4 111.88(8) . . ?
O5 S2 C10 106.79(8) . . ?
O6 S2 C10 105.96(8) . . ?
O4 S2 C10 106.10(8) . . ?
N2 N1 C4 113.63(15) . . ?
N1 N2 C7 113.43(14) . . ?
C6 C1 C2 120.84(17) . . ?
C6 C1 S1 119.89(14) . . ?
C2 C1 S1 119.27(14) . . ?
C3 C2 C1 120.10(17) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.38(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.45(18) . . ?
C3 C4 N1 123.34(17) . . ?
C5 C4 N1 116.16(16) . . ?
C6 C5 C4 119.88(17) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 C5 119.30(18) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C12 C7 C8 120.64(18) . . ?
C12 C7 N2 116.12(16) . . ?
C8 C7 N2 123.23(17) . . ?
C9 C8 C7 119.15(18) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.22(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.73(17) . . ?
C9 C10 S2 120.55(13) . . ?
C11 C10 S2 118.72(14) . . ?
C12 C11 C10 118.76(17) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C12 C11 120.48(16) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N5 C13 N4 120.02(17) . . ?
N5 C13 N3 120.17(17) . . ?
N4 C13 N3 119.80(18) . . ?
C13 N3 H3A 120.0 . . ?
C13 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C13 N4 H4A 120.0 . . ?
C13 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N8 C14 N6 120.10(17) . . ?
N8 C14 N7 120.00(17) . . ?
N6 C14 N7 119.90(17) . . ?
C14 N6 H6A 120.0 . . ?
C14 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C14 N7 H7A 120.0 . . ?
C14 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C14 N8 H8A 120.0 . . ?
C14 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
O8 N9 C19 116.92(16) . . ?
O8 N9 C17 118.68(17) . . ?
C19 N9 C17 124.30(16) . . ?
O7 C15 C18 122.4(2) . . ?
O7 C15 C16 121.4(2) . . ?
C18 C15 C16 116.16(19) . . ?
C15 C16 C17 115.1(2) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N9 C17 C16 107.86(18) . . ?
N9 C17 C20 108.47(17) . . ?
C16 C17 C20 110.0(2) . . ?
N9 C17 C21 108.4(2) . . ?
C16 C17 C21 112.3(2) . . ?
C20 C17 C21 109.8(2) . . ?
C15 C18 C19 114.99(19) . . ?
C15 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C15 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N9 C19 C23 108.33(17) . . ?
N9 C19 C22 108.13(17) . . ?
C23 C19 C22 110.53(19) . . ?
N9 C19 C18 109.10(16) . . ?
C23 C19 C18 110.99(18) . . ?
C22 C19 C18 109.69(19) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H1WA O1W H1WB 108.1 . . ?
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
S1 O1 1.4563(14) . ?
S1 O2 1.4592(13) . ?
S1 O3 1.4650(13) . ?
S1 C1 1.7609(18) . ?
S2 O5 1.4523(13) . ?
S2 O6 1.4614(14) . ?
S2 O4 1.4654(14) . ?
S2 C10 1.7635(19) . ?
N1 N2 1.254(2) . ?
N1 C4 1.421(2) . ?
N2 C7 1.436(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.390(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.383(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N5 1.325(3) . ?
C13 N4 1.328(2) . ?
C13 N3 1.329(2) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
C14 N8 1.319(2) . ?
C14 N6 1.323(2) . ?
C14 N7 1.329(3) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
O7 C15 1.214(3) . ?
O8 N9 1.277(2) . ?
N9 C19 1.484(2) . ?
N9 C17 1.490(3) . ?
C15 C18 1.494(4) . ?
C15 C16 1.504(4) . ?
C16 C17 1.526(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.528(3) . ?
C17 C21 1.538(3) . ?
C18 C19 1.532(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.517(3) . ?
C19 C22 1.524(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O1W H1WA 0.9599 . ?
O1W H1WB 0.9602 . ?
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
N3 H3A O4 0.88 2.04 2.919(2) 173.3 4_544
N3 H3B O2 0.88 2.08 2.948(2) 167.8 .
N4 H4A O4 0.88 2.03 2.912(2) 176.5 4_644
N4 H4B O3 0.88 2.02 2.897(2) 175.8 .
N5 H5A O5 0.88 2.04 2.916(2) 172.8 4_644
N5 H5B O6 0.88 2.09 2.956(2) 169.9 4_544
N6 H6A O1W 0.88 2.10 2.909(2) 152.3 1_454
N6 H6B O1 0.88 2.24 3.055(2) 154.6 3_465
N7 H7A O2 0.88 2.15 2.957(2) 151.3 3_565
N7 H7B O3 0.88 2.07 2.921(2) 163.3 3_465
N8 H8A O1W 0.88 2.03 2.891(2) 167.5 3_464
N8 H8B O1 0.88 2.03 2.904(2) 169.7 3_565
O1W H1WA O6 0.96 1.87 2.8223(19) 173.6 3_565
O1W H1WB O5 0.96 1.92 2.8443(19) 161.1 .
