#------------------------------------------------------------------------------
#$Date: 2018-08-07 19:40:34 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/38/2203899.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203899
loop_
_publ_author_name
'Huh, Seong'
'Youm, Kyong-Tae'
'Lough, Alan. J.'
_publ_section_title
;Aqua[η¹-dihydrobis(1,2,4-triazolyl)borato](5,10,15,20-meso-tetraphenylporphyrinato-κ⁴N)manganese(III)
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_page_last               m897
_journal_paper_doi               10.1107/S1600536804012905
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Mn (C44 H20 N4) (C4 H6 B N6) (H2 O)] (H2 O)'
_chemical_formula_moiety         'C48 H36 B Mn N10 O , H2 O'
_chemical_formula_sum            'C48 H38 B Mn N10 O2'
_chemical_formula_weight         852.63
_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                 96.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2498(2)
_cell_length_b                   16.0805(5)
_cell_length_c                   21.5391(6)
_cell_measurement_reflns_used    37308
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     4211.71(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37308
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0441
_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)+(0.0506P)²+0.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                5034
_reflns_number_total             7423
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6051.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203899
_cod_database_fobs_code          2203899
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mn1 0.29121(3) 0.19167(2) 0.303349(15) 0.02305(12) Uani d . 1 Mn
O1 0.14177(14) 0.13133(13) 0.25468(8) 0.0316(4) Uani d D 1 O
H1O 0.152(3) 0.0803(5) 0.2492(15) 0.084(13) Uiso d D 1 H
H2O 0.0778(8) 0.1413(16) 0.2632(11) 0.039(8) Uiso d D 1 H
O1W -0.07507(18) 0.16711(15) 0.27508(11) 0.0613(6) Uani d D 1 O
H1W -0.094(3) 0.141(2) 0.3059(11) 0.092 Uiso d D 1 H
H2W -0.096(3) 0.2169(7) 0.2743(18) 0.092 Uiso d D 1 H
N1 0.20016(14) 0.29351(12) 0.31266(8) 0.0250(5) Uani d . 1 N
N2 0.32888(14) 0.23317(12) 0.22078(8) 0.0230(5) Uani d . 1 N
N3 0.37941(14) 0.08854(12) 0.29361(8) 0.0233(5) Uani d . 1 N
N4 0.25634(14) 0.14991(13) 0.38623(8) 0.0237(5) Uani d . 1 N
N5 0.44176(15) 0.26249(13) 0.34863(9) 0.0261(5) Uani d . 1 N
N6 0.54874(16) 0.36849(14) 0.38805(9) 0.0334(5) Uani d . 1 N
N7 0.61326(15) 0.30494(13) 0.37119(9) 0.0292(5) Uani d . 1 N
N8 0.78611(15) 0.36155(14) 0.33337(10) 0.0315(5) Uani d . 1 N
N9 0.81464(18) 0.32952(16) 0.27855(11) 0.0481(6) Uani d . 1 N
N10 0.83318(17) 0.46968(17) 0.27929(13) 0.0508(7) Uani d . 1 N
C1 0.10042(19) 0.39656(17) 0.35323(11) 0.0341(7) Uani d . 1 C
H1A 0.0640 0.4278 0.3820 0.041 Uiso calc R 1 H
C2 0.10891(18) 0.41762(17) 0.29341(12) 0.0342(7) Uani d . 1 C
H2A 0.0783 0.4655 0.2721 0.041 Uiso calc R 1 H
C3 0.17286(18) 0.35428(16) 0.26789(11) 0.0274(6) Uani d . 1 C
C4 0.21128(18) 0.35850(16) 0.20933(11) 0.0276(6) Uani d . 1 C
C5 0.28899(18) 0.30397(16) 0.18956(10) 0.0249(6) Uani d . 1 C
C6 0.34364(18) 0.31566(16) 0.13531(11) 0.0273(6) Uani d . 1 C
H6A 0.3299 0.3588 0.1052 0.033 Uiso calc R 1 H
C7 0.41838(18) 0.25421(16) 0.13462(11) 0.0281(6) Uani d . 1 C
H7A 0.4690 0.2475 0.1049 0.034 Uiso calc R 1 H
C8 0.40777(17) 0.20089(16) 0.18681(10) 0.0242(6) Uani d . 1 C
C9 0.46270(18) 0.12612(15) 0.19819(10) 0.0241(6) Uani d . 1 C
C10 0.44308(17) 0.07129(15) 0.24581(10) 0.0235(6) Uani d . 1 C
C11 0.48250(18) -0.01215(16) 0.25191(11) 0.0282(6) Uani d . 1 C
H11A 0.5277 -0.0392 0.2253 0.034 Uiso calc R 1 H
C12 0.44379(17) -0.04578(16) 0.30252(10) 0.0278(6) Uani d . 1 C
H12A 0.4556 -0.1011 0.3174 0.033 Uiso calc R 1 H
C13 0.38187(17) 0.01709(15) 0.32946(10) 0.0238(6) Uani d . 1 C
C14 0.33640(17) 0.00880(16) 0.38572(10) 0.0253(6) Uani d . 1 C
C15 0.28033(17) 0.07257(16) 0.41214(10) 0.0247(6) Uani d . 1 C
C16 0.24232(18) 0.06852(17) 0.47291(11) 0.0291(6) Uani d . 1 C
H16A 0.2480 0.0221 0.5004 0.035 Uiso calc R 1 H
C17 0.19734(18) 0.14289(17) 0.48343(11) 0.0291(6) Uani d . 1 C
H17A 0.1659 0.1585 0.5199 0.035 Uiso calc R 1 H
C18 0.20534(17) 0.19442(17) 0.42956(10) 0.0259(6) Uani d . 1 C
C19 0.16253(17) 0.27474(16) 0.42195(11) 0.0262(6) Uani d . 1 C
C20 0.15579(17) 0.31900(16) 0.36563(11) 0.0276(6) Uani d . 1 C
C21 0.17071(19) 0.42799(17) 0.16618(11) 0.0306(6) Uani d . 1 C
C22 0.0662(2) 0.4253(2) 0.13438(12) 0.0448(8) Uani d . 1 C
H22A 0.0198 0.3793 0.1400 0.054 Uiso calc R 1 H
C23 0.0278(2) 0.4896(2) 0.09392(13) 0.0549(9) Uani d . 1 C
H23A -0.0449 0.4873 0.0729 0.066 Uiso calc R 1 H
C24 0.0932(3) 0.5552(2) 0.08436(13) 0.0527(9) Uani d . 1 C
H24A 0.0658 0.5993 0.0575 0.063 Uiso calc R 1 H
C25 0.1991(3) 0.55782(19) 0.11349(13) 0.0538(8) Uani d . 1 C
H25A 0.2462 0.6025 0.1056 0.065 Uiso calc R 1 H
C26 0.2369(2) 0.49447(18) 0.15469(13) 0.0442(8) Uani d . 1 C
H26A 0.3099 0.4970 0.1754 0.053 Uiso calc R 1 H
C27 0.54727(19) 0.10185(16) 0.15671(11) 0.0287(6) Uani d . 1 C
C28 0.5185(2) 0.07481(19) 0.09618(13) 0.0471(8) Uani d . 1 C
H28A 0.4430 0.0703 0.0802 0.057 Uiso calc R 1 H
C29 0.5990(3) 0.0540(2) 0.05806(15) 0.0557(9) Uani d . 1 C
H29A 0.5782 0.0362 0.0163 0.067 Uiso calc R 1 H
C30 0.7076(2) 0.05926(19) 0.08102(15) 0.0496(8) Uani d . 1 C
H30A 0.7625 0.0432 0.0558 0.059 Uiso calc R 1 H
C31 0.7369(2) 0.0877(2) 0.14029(15) 0.0568(9) Uani d . 1 C
H31A 0.8125 0.0931 0.1557 0.068 Uiso calc R 1 H
C32 0.6575(2) 0.10892(19) 0.17839(13) 0.0465(8) Uani d . 1 C
H32A 0.6792 0.1284 0.2197 0.056 Uiso calc R 1 H
C33 0.35520(19) -0.07045(16) 0.42152(10) 0.0283(6) Uani d . 1 C
C34 0.4569(2) -0.08771(16) 0.45484(11) 0.0317(6) Uani d . 1 C
H34A 0.5154 -0.0491 0.4540 0.038 Uiso calc R 1 H
C35 0.4745(2) -0.15981(18) 0.48913(11) 0.0367(7) Uani d . 1 C
H35A 0.5442 -0.1699 0.5124 0.044 Uiso calc R 1 H
C36 0.3918(2) -0.21705(18) 0.48967(12) 0.0417(7) Uani d . 1 C
H36A 0.4044 -0.2676 0.5122 0.050 Uiso calc R 1 H
C37 0.2911(3) -0.20076(19) 0.45756(14) 0.0550(9) Uani d . 1 C
H37A 0.2334 -0.2401 0.4581 0.066 Uiso calc R 1 H
C38 0.2721(2) -0.1277(2) 0.42418(13) 0.0504(8) Uani d . 1 C
H38A 0.2011 -0.1168 0.4029 0.060 Uiso calc R 1 H
C39 0.11998(19) 0.31285(16) 0.47754(11) 0.0302(6) Uani d . 1 C
C40 0.1922(2) 0.33033(16) 0.53070(11) 0.0339(7) Uani d . 1 C
H40A 0.2689 0.3226 0.5299 0.041 Uiso calc R 1 H
C41 0.1545(2) 0.35884(18) 0.58476(12) 0.0410(7) Uani d . 1 C
H41A 0.2050 0.3701 0.6209 0.049 Uiso calc R 1 H
C42 0.0436(2) 0.37091(19) 0.58608(13) 0.0477(8) Uani d . 1 C
H42A 0.0170 0.3904 0.6231 0.057 Uiso calc R 1 H
C43 -0.0284(2) 0.3545(2) 0.53326(14) 0.0523(9) Uani d . 1 C
H43A -0.1049 0.3634 0.5340 0.063 Uiso calc R 1 H
C44 0.0086(2) 0.32529(18) 0.47950(12) 0.0411(8) Uani d . 1 C
H44A -0.0423 0.3137 0.4437 0.049 Uiso calc R 1 H
C45 0.4482(2) 0.34025(17) 0.37326(11) 0.0296(6) Uani d . 1 C
H45A 0.3849 0.3719 0.3793 0.035 Uiso calc R 1 H
C46 0.54733(19) 0.24360(16) 0.34800(10) 0.0298(6) Uani d . 1 C
H46A 0.5727 0.1925 0.3328 0.036 Uiso calc R 1 H
C47 0.79790(19) 0.44323(18) 0.33174(14) 0.0398(7) Uani d . 1 C
H47A 0.7827 0.4792 0.3646 0.048 Uiso calc R 1 H
C48 0.8416(2) 0.3978(3) 0.24890(14) 0.0554(9) Uani d . 1 C
H48A 0.8653 0.3956 0.2086 0.067 Uiso calc R 1 H
B1 0.7413(2) 0.3085(2) 0.38421(15) 0.0363(8) Uani d . 1 B
H1B 0.7688(18) 0.3420(16) 0.4301(12) 0.047(7) Uiso d . 1 H
H2B 0.7742(16) 0.2471(16) 0.3817(10) 0.030(6) Uiso d . 1 H
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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 '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_publ_flag
N4 Mn1 N3 89.52(8) .
N4 Mn1 N2 179.02(7) .
N3 Mn1 N2 89.87(7) .
N4 Mn1 N1 90.20(8) .
N3 Mn1 N1 178.84(7) .
N2 Mn1 N1 90.42(8) .
N4 Mn1 O1 91.25(7) .
N3 Mn1 O1 90.75(7) .
N2 Mn1 O1 89.53(7) .
N1 Mn1 O1 88.13(7) .
N4 Mn1 N5 92.00(7) .
N3 Mn1 N5 92.27(7) .
N2 Mn1 N5 87.26(7) .
N1 Mn1 N5 88.87(7) .
O1 Mn1 N5 175.59(7) .
C20 N1 C3 106.2(2) ?
C20 N1 Mn1 127.09(16) ?
C3 N1 Mn1 126.65(15) ?
C5 N2 C8 106.30(19) ?
C5 N2 Mn1 126.90(15) ?
C8 N2 Mn1 126.54(15) ?
C13 N3 C10 105.73(19) ?
C13 N3 Mn1 127.21(15) ?
C10 N3 Mn1 126.82(16) ?
C15 N4 C18 106.55(19) ?
C15 N4 Mn1 127.23(15) ?
C18 N4 Mn1 126.20(17) ?
C46 N5 C45 101.75(19) ?
C46 N5 Mn1 128.15(17) ?
C45 N5 Mn1 129.23(15) ?
C45 N6 N7 103.4(2) ?
C46 N7 N6 108.00(19) ?
C46 N7 B1 130.2(2) ?
N6 N7 B1 121.7(2) ?
C47 N8 N9 108.1(2) ?
C47 N8 B1 128.2(3) ?
N9 N8 B1 123.6(2) ?
C48 N9 N8 101.9(3) ?
C47 N10 C48 101.0(3) ?
C2 C1 C20 107.9(2) ?
C1 C2 C3 107.3(2) ?
N1 C3 C4 125.6(2) ?
N1 C3 C2 109.3(2) ?
C4 C3 C2 124.7(2) ?
C5 C4 C3 124.0(2) ?
C5 C4 C21 117.7(2) ?
C3 C4 C21 118.2(2) ?
N2 C5 C4 125.6(2) ?
N2 C5 C6 109.5(2) ?
C4 C5 C6 124.8(2) ?
C7 C6 C5 107.4(2) ?
C6 C7 C8 107.7(2) ?
N2 C8 C9 126.0(2) ?
N2 C8 C7 109.0(2) ?
C9 C8 C7 124.8(2) ?
C8 C9 C10 123.7(2) ?
C8 C9 C27 118.4(2) ?
C10 C9 C27 117.8(2) ?
N3 C10 C9 125.4(2) ?
N3 C10 C11 109.4(2) ?
C9 C10 C11 125.1(2) ?
C12 C11 C10 107.6(2) ?
C11 C12 C13 107.4(2) ?
N3 C13 C14 125.4(2) ?
N3 C13 C12 109.8(2) ?
C14 C13 C12 124.8(2) ?
C15 C14 C13 123.4(2) ?
C15 C14 C33 118.1(2) ?
C13 C14 C33 118.4(2) ?
N4 C15 C14 126.1(2) ?
N4 C15 C16 109.3(2) ?
C14 C15 C16 124.5(2) ?
C17 C16 C15 107.2(2) ?
C16 C17 C18 107.9(2) ?
N4 C18 C19 126.4(2) ?
N4 C18 C17 109.0(2) ?
C19 C18 C17 124.5(2) ?
C18 C19 C20 123.6(2) ?
C18 C19 C39 116.6(2) ?
C20 C19 C39 119.7(2) ?
N1 C20 C19 125.2(2) ?
N1 C20 C1 109.2(2) ?
C19 C20 C1 125.6(2) ?
C22 C21 C26 117.7(2) ?
C22 C21 C4 120.2(2) ?
C26 C21 C4 122.0(2) ?
C21 C22 C23 120.6(3) ?
C24 C23 C22 120.7(3) ?
C23 C24 C25 119.9(3) ?
C24 C25 C26 119.5(3) ?
C21 C26 C25 121.5(3) ?
C32 C27 C28 118.3(2) ?
C32 C27 C9 119.7(2) ?
C28 C27 C9 121.9(2) ?
C27 C28 C29 120.8(3) ?
C30 C29 C28 119.9(3) ?
C31 C30 C29 119.7(3) ?
C30 C31 C32 120.8(3) ?
C27 C32 C31 120.4(3) ?
C38 C33 C34 117.8(2) ?
C38 C33 C14 121.5(2) ?
C34 C33 C14 120.7(2) ?
C35 C34 C33 121.2(2) ?
C36 C35 C34 120.1(2) ?
C37 C36 C35 119.4(3) ?
C36 C37 C38 120.8(3) ?
C33 C38 C37 120.7(3) ?
C44 C39 C40 118.5(2) ?
C44 C39 C19 121.6(2) ?
C40 C39 C19 119.7(2) ?
C41 C40 C39 121.2(2) ?
C42 C41 C40 119.7(2) ?
C41 C42 C43 119.4(3) ?
C44 C43 C42 121.1(2) ?
C43 C44 C39 120.1(2) ?
N6 C45 N5 114.9(2) ?
N5 C46 N7 111.9(2) ?
N8 C47 N10 112.9(3) ?
N9 C48 N10 116.1(3) ?
H2B B1 H1B 113.9(17) .
H2B B1 N8 107.9(12) .
H1B B1 N8 105.2(13) .
H2B B1 N7 109.4(12) .
H1B B1 N7 111.0(12) .
N8 B1 N7 109.2(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N4 2.0012(19) y
Mn1 N3 2.0042(19) y
Mn1 N2 2.0049(18) y
Mn1 N1 2.0050(19) y
Mn1 O1 2.2198(17) y
Mn1 N5 2.2836(19) y
N1 C20 1.384(3) ?
N1 C3 1.385(3) ?
N2 C5 1.381(3) ?
N2 C8 1.382(3) ?
N3 C13 1.383(3) ?
N3 C10 1.393(3) ?
N4 C15 1.380(3) ?
N4 C18 1.384(3) ?
N5 C46 1.330(3) y
N5 C45 1.357(3) y
N6 C45 1.315(3) y
N6 N7 1.368(3) y
N7 C46 1.333(3) y
N7 B1 1.561(3) y
N8 C47 1.322(3) y
N8 N9 1.372(3) y
N8 B1 1.540(4) y
N9 C48 1.331(4) y
N10 C47 1.327(3) ?
N10 C48 1.339(4) ?
C1 C2 1.348(3) ?
C1 C20 1.429(3) ?
C2 C3 1.434(3) ?
C3 C4 1.400(3) ?
C4 C5 1.398(3) ?
C4 C21 1.499(3) ?
C5 C6 1.428(3) ?
C6 C7 1.348(3) ?
C7 C8 1.432(3) ?
C8 C9 1.385(3) ?
C9 C10 1.395(3) ?
C9 C27 1.499(3) ?
C10 C11 1.427(3) ?
C11 C12 1.353(3) ?
C12 C13 1.429(3) ?
C13 C14 1.400(3) ?
C14 C15 1.393(3) ?
C14 C33 1.493(3) ?
C15 C16 1.443(3) ?
C16 C17 1.347(3) ?
C17 C18 1.439(3) ?
C18 C19 1.396(3) ?
C19 C20 1.400(3) ?
C19 C39 1.494(3) ?
C21 C22 1.378(3) ?
C21 C26 1.382(4) ?
C22 C23 1.396(4) ?
C23 C24 1.356(4) ?
C24 C25 1.371(4) ?
C25 C26 1.393(4) ?
C27 C32 1.379(3) ?
C27 C28 1.379(3) ?
C28 C29 1.399(4) ?
C29 C30 1.364(4) ?
C30 C31 1.363(4) ?
C31 C32 1.389(4) ?
C33 C38 1.378(4) ?
C33 C34 1.389(3) ?
C34 C35 1.378(3) ?
C35 C36 1.370(4) ?
C36 C37 1.364(4) ?
C37 C38 1.383(4) ?
C39 C44 1.385(3) ?
C39 C40 1.389(3) ?
C40 C41 1.382(3) ?
C41 C42 1.376(4) ?
C42 C43 1.378(4) ?
C43 C44 1.376(3) ?
B1 H2B 1.07(2) ?
B1 H1B 1.14(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H2O O1W . 0.84(2) 1.965(12) 2.804(3) 175(2)
O1 H1O N10 2_645 0.84(2) 1.898(7) 2.728(3) 169(3)
O1W H2W N9 1_455 0.84(2) 2.123(10) 2.945(3) 166(3)
O1W H1W Cg1 2_545 0.84(2) 2.90(3) 3.673(3) 154(3)
