#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013785.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_7013785
loop_
_publ_author_name
'Matthews, Craig J.'
'Elsegood, Mark R. J.'
'Bernardinelli, Gérald'
'Clegg, William'
'Williams, Alan F.'
_publ_section_title
;
 Crystal structures of dicarboxy-2,2'-bipyridyl complexes: the role of
 hydrogen bonding and stacking interactions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1039/b314539e
_journal_year                    2004
_chemical_formula_moiety         'C36 H21 Co N6 O12,6 H2 O'
_chemical_formula_sum            'C36 H33 Co N6 O18'
_chemical_formula_weight         896.61
_chemical_name_common
;Cobalt(iii) tris(2,2'-bipyridine-4,4'-dicarboxylic acid)
hexahydrate
;
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8979(8)
_cell_length_b                   18.2150(14)
_cell_length_c                   20.7718(16)
_cell_measurement_reflns_used    8539
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.98
_cell_volume                     3697.3(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22868
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0394
_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)+(0.0422P)²+0.4659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                5808
_reflns_number_total             8434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b314539e.txt
_cod_data_source_block           cjm1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013785
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
Co1 Co 0.48665(3) 0.253513(15) 0.054050(13) 0.01096(8) Uani 1 1 d . . .
N1 N 0.36097(17) 0.17118(9) 0.04105(8) 0.0125(4) Uani 1 1 d . . .
N2 N 0.57642(17) 0.20188(9) -0.00929(8) 0.0127(4) Uani 1 1 d . . .
C1 C 0.2553(2) 0.15754(12) 0.07266(10) 0.0162(5) Uani 1 1 d . . .
H1 H 0.2286 0.1943 0.1006 0.019 Uiso 1 1 calc R . .
C2 C 0.1844(2) 0.09228(11) 0.06610(10) 0.0159(5) Uani 1 1 d . . .
H2 H 0.1108 0.0845 0.0896 0.019 Uiso 1 1 calc R . .
C3 C 0.2205(2) 0.03786(11) 0.02522(10) 0.0146(5) Uani 1 1 d . . .
C4 C 0.3257(2) 0.05307(11) -0.00996(10) 0.0152(5) Uani 1 1 d . . .
H4 H 0.3501 0.0182 -0.0401 0.018 Uiso 1 1 calc R . .
C5 C 0.3943(2) 0.11933(11) -0.00075(10) 0.0140(5) Uani 1 1 d . . .
C6 C 0.5083(2) 0.14104(11) -0.03407(10) 0.0131(4) Uani 1 1 d . . .
C7 C 0.5393(2) 0.10609(12) -0.08875(10) 0.0155(5) Uani 1 1 d . . .
H7 H 0.4926 0.0625 -0.1045 0.019 Uiso 1 1 calc R . .
C8 C 0.6401(2) 0.13573(12) -0.12030(10) 0.0159(5) Uani 1 1 d . . .
C9 C 0.7104(2) 0.19734(12) -0.09475(10) 0.0171(5) Uani 1 1 d . . .
H9 H 0.7799 0.2182 -0.1157 0.020 Uiso 1 1 calc R . .
C10 C 0.6783(2) 0.22834(12) -0.03825(10) 0.0150(5) Uani 1 1 d . . .
H10 H 0.7296 0.2693 -0.0195 0.018 Uiso 1 1 calc R . .
C11 C 0.1507(2) -0.03742(12) 0.01942(10) 0.0151(5) Uani 1 1 d . . .
O1 O 0.07582(15) -0.05185(8) 0.06120(7) 0.0187(3) Uani 1 1 d . . .
O2 O 0.17513(15) -0.07818(8) -0.02573(7) 0.0200(4) Uani 1 1 d . . .
C12 C 0.6669(2) 0.10188(13) -0.18335(11) 0.0204(5) Uani 1 1 d . . .
O3 O 0.62501(19) 0.03532(9) -0.19023(8) 0.0336(4) Uani 1 1 d . . .
H3 H 0.6321 0.0206 -0.2279 0.050 Uiso 1 1 calc R . .
O4 O 0.71956(18) 0.13786(10) -0.22244(8) 0.0325(4) Uani 1 1 d . . .
N3 N 0.40329(17) 0.30841(9) -0.02174(8) 0.0124(4) Uani 1 1 d . . .
N4 N 0.61692(17) 0.33418(9) 0.06396(8) 0.0118(4) Uani 1 1 d . . .
C13 C 0.2953(2) 0.28703(12) -0.06537(10) 0.0167(5) Uani 1 1 d . . .
H13 H 0.2438 0.2455 -0.0560 0.020 Uiso 1 1 calc R . .
C14 C 0.2571(2) 0.32407(12) -0.12376(11) 0.0189(5) Uani 1 1 d . . .
H14 H 0.1805 0.3081 -0.1540 0.023 Uiso 1 1 calc R . .
C15 C 0.3319(2) 0.38455(12) -0.13746(10) 0.0176(5) Uani 1 1 d . . .
C16 C 0.4421(2) 0.40693(12) -0.09205(10) 0.0164(5) Uani 1 1 d . . .
H16 H 0.4937 0.4489 -0.1003 0.020 Uiso 1 1 calc R . .
C17 C 0.4766(2) 0.36801(11) -0.03481(10) 0.0133(4) Uani 1 1 d . . .
C18 C 0.5953(2) 0.38413(11) 0.01482(10) 0.0136(4) Uani 1 1 d . . .
C19 C 0.6832(2) 0.44287(11) 0.01206(10) 0.0160(5) Uani 1 1 d . . .
H19 H 0.6668 0.4768 -0.0230 0.019 Uiso 1 1 calc R . .
C20 C 0.7952(2) 0.45183(11) 0.06075(10) 0.0149(5) Uani 1 1 d . . .
C21 C 0.8137(2) 0.40146(11) 0.11174(11) 0.0176(5) Uani 1 1 d . . .
H21 H 0.8881 0.4069 0.1464 0.021 Uiso 1 1 calc R . .
C22 C 0.7236(2) 0.34354(12) 0.11178(10) 0.0171(5) Uani 1 1 d . . .
H22 H 0.7377 0.3093 0.1467 0.020 Uiso 1 1 calc R . .
C23 C 0.2994(2) 0.42719(13) -0.20057(11) 0.0222(5) Uani 1 1 d . . .
O5 O 0.20871(18) 0.40570(10) -0.24396(8) 0.0341(4) Uani 1 1 d . . .
O6 O 0.37206(19) 0.48379(10) -0.20250(8) 0.0406(5) Uani 1 1 d . . .
C24 C 0.8929(2) 0.51611(12) 0.05913(10) 0.0167(5) Uani 1 1 d . . .
O7 O 0.85259(16) 0.56865(8) 0.02275(8) 0.0242(4) Uani 1 1 d . . .
O8 O 1.00543(16) 0.50945(8) 0.09560(8) 0.0275(4) Uani 1 1 d . . .
N5 N 0.39009(17) 0.30249(9) 0.11521(8) 0.0123(4) Uani 1 1 d . . .
N6 N 0.57580(17) 0.20294(9) 0.13073(8) 0.0124(4) Uani 1 1 d . . .
C25 C 0.2913(2) 0.35348(12) 0.10015(11) 0.0163(5) Uani 1 1 d . . .
H25 H 0.2654 0.3680 0.0560 0.020 Uiso 1 1 calc R . .
C26 C 0.2271(2) 0.38502(12) 0.14780(11) 0.0184(5) Uani 1 1 d . . .
H26 H 0.1560 0.4200 0.1364 0.022 Uiso 1 1 calc R . .
C27 C 0.2674(2) 0.36511(12) 0.21230(11) 0.0182(5) Uani 1 1 d . . .
C28 C 0.3716(2) 0.31435(12) 0.22764(11) 0.0175(5) Uani 1 1 d . . .
H28 H 0.4026 0.3013 0.2718 0.021 Uiso 1 1 calc R . .
C29 C 0.4304(2) 0.28267(12) 0.17822(10) 0.0135(4) Uani 1 1 d . . .
C30 C 0.5357(2) 0.22601(12) 0.18728(10) 0.0135(4) Uani 1 1 d . . .
C31 C 0.5941(2) 0.19716(12) 0.24665(11) 0.0169(5) Uani 1 1 d . . .
H31 H 0.5636 0.2127 0.2856 0.020 Uiso 1 1 calc R . .
C32 C 0.6976(2) 0.14528(12) 0.24923(11) 0.0182(5) Uani 1 1 d . . .
C33 C 0.7356(2) 0.12105(12) 0.19101(11) 0.0192(5) Uani 1 1 d . . .
H33 H 0.8047 0.0848 0.1914 0.023 Uiso 1 1 calc R . .
C34 C 0.6712(2) 0.15045(12) 0.13273(11) 0.0163(5) Uani 1 1 d . . .
H34 H 0.6954 0.1329 0.0930 0.020 Uiso 1 1 calc R . .
C35 C 0.2023(2) 0.39831(13) 0.26644(12) 0.0232(5) Uani 1 1 d . . .
O9 O 0.08282(16) 0.42597(10) 0.24489(8) 0.0280(4) Uani 1 1 d . . .
H9A H 0.0538 0.4486 0.2752 0.042 Uiso 1 1 calc R . .
O10 O 0.25777(19) 0.39645(13) 0.32213(9) 0.0508(6) Uani 1 1 d . . .
C36 C 0.7640(2) 0.11720(13) 0.31457(11) 0.0235(5) Uani 1 1 d . . .
O11 O 0.71469(18) 0.12859(10) 0.36311(8) 0.0334(4) Uani 1 1 d . . .
O12 O 0.87633(19) 0.08166(11) 0.31076(8) 0.0394(5) Uani 1 1 d . . .
H12 H 0.9092 0.0652 0.3477 0.059 Uiso 1 1 calc R . .
O1W O -0.05184(19) -0.18437(11) 0.07451(10) 0.0337(5) Uani 1 1 d . . .
H1WA H -0.019(3) -0.1464(17) 0.0687(15) 0.050 Uiso 1 1 d . . .
H1WB H -0.026(3) -0.1937(17) 0.1148(15) 0.050 Uiso 1 1 d . . .
O2W O 0.07378(19) -0.20984(10) -0.08437(9) 0.0320(4) Uani 1 1 d . . .
H2WB H 0.050(3) -0.2394(16) -0.0609(15) 0.048 Uiso 1 1 d . . .
H2WA H 0.093(3) -0.1696(16) -0.0645(15) 0.048 Uiso 1 1 d . . .
O3W O 0.9458(2) 0.23094(12) -0.19947(10) 0.0448(6) Uani 1 1 d . . .
H3WA H 0.879(3) 0.2008(19) -0.2129(17) 0.067 Uiso 1 1 d . . .
H3WB H 0.977(4) 0.2438(19) -0.2297(17) 0.067 Uiso 1 1 d . . .
O4W O 0.0850(2) 0.27734(11) -0.29681(10) 0.0401(5) Uani 1 1 d . . .
H4WA H 0.102(3) 0.3195(18) -0.2811(16) 0.060 Uiso 1 1 d . . .
H4WB H 0.039(3) 0.2834(18) -0.3345(16) 0.060 Uiso 1 1 d . . .
O5W O 1.0190(2) 0.69097(12) 0.00687(11) 0.0459(6) Uani 1 1 d . . .
H5WA H 0.985(3) 0.651(2) 0.0182(16) 0.069 Uiso 1 1 d . . .
H5WB H 1.001(4) 0.722(2) 0.0328(17) 0.069 Uiso 1 1 d . . .
O6W O -0.01983(18) 0.50618(10) 0.32367(8) 0.0246(4) Uani 1 1 d . . .
H6WB H -0.091(3) 0.5285(15) 0.3013(13) 0.037 Uiso 1 1 d . . .
H6WA H -0.037(3) 0.4914(15) 0.3571(14) 0.037 Uiso 1 1 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'
Co Co 0.3494 0.9721 '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
N1 Co1 N2 83.33(7) . . ?
N1 Co1 N3 96.04(7) . . ?
N1 Co1 N4 177.36(7) . . ?
N1 Co1 N5 94.32(7) . . ?
N1 Co1 N6 86.83(7) . . ?
N2 Co1 N3 83.17(7) . . ?
N2 Co1 N4 94.04(7) . . ?
N2 Co1 N5 177.41(7) . . ?
N2 Co1 N6 97.45(7) . . ?
N3 Co1 N4 83.42(7) . . ?
N3 Co1 N5 96.03(7) . . ?
N3 Co1 N6 177.12(7) . . ?
N4 Co1 N5 88.30(7) . . ?
N4 Co1 N6 93.72(7) . . ?
N5 Co1 N6 83.47(7) . . ?
Co1 N1 C1 127.36(15) . . ?
Co1 N1 C5 114.25(13) . . ?
C1 N1 C5 118.09(18) . . ?
Co1 N2 C6 113.55(13) . . ?
Co1 N2 C10 125.90(14) . . ?
C6 N2 C10 119.11(18) . . ?
N1 C1 C2 122.4(2) . . ?
C1 C2 C3 120.1(2) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 C11 122.05(19) . . ?
C4 C3 C11 120.19(19) . . ?
C3 C4 C5 119.5(2) . . ?
N1 C5 C4 122.07(19) . . ?
N1 C5 C6 113.39(18) . . ?
C4 C5 C6 124.55(19) . . ?
N2 C6 C5 114.46(18) . . ?
N2 C6 C7 121.89(19) . . ?
C5 C6 C7 123.52(19) . . ?
C6 C7 C8 118.7(2) . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 C12 119.3(2) . . ?
C9 C8 C12 121.2(2) . . ?
C8 C9 C10 119.2(2) . . ?
N2 C10 C9 121.6(2) . . ?
C3 C11 O1 116.20(19) . . ?
C3 C11 O2 116.87(18) . . ?
O1 C11 O2 126.9(2) . . ?
C8 C12 O3 112.6(2) . . ?
C8 C12 O4 120.6(2) . . ?
O3 C12 O4 126.7(2) . . ?
Co1 N3 C13 126.09(14) . . ?
Co1 N3 C17 113.81(13) . . ?
C13 N3 C17 119.34(18) . . ?
Co1 N4 C18 113.83(13) . . ?
Co1 N4 C22 127.27(14) . . ?
C18 N4 C22 118.87(18) . . ?
N3 C13 C14 121.7(2) . . ?
C13 C14 C15 119.2(2) . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 C23 122.7(2) . . ?
C16 C15 C23 118.3(2) . . ?
C15 C16 C17 119.7(2) . . ?
N3 C17 C16 121.08(19) . . ?
N3 C17 C18 114.47(18) . . ?
C16 C17 C18 124.39(19) . . ?
N4 C18 C17 114.05(18) . . ?
N4 C18 C19 121.54(19) . . ?
C17 C18 C19 124.36(19) . . ?
C18 C19 C20 119.69(19) . . ?
C19 C20 C21 118.10(19) . . ?
C19 C20 C24 120.77(19) . . ?
C21 C20 C24 121.11(19) . . ?
C20 C21 C22 119.8(2) . . ?
N4 C22 C21 122.0(2) . . ?
C15 C23 O5 120.1(2) . . ?
C15 C23 O6 113.8(2) . . ?
O5 C23 O6 126.2(2) . . ?
C20 C24 O7 117.48(19) . . ?
C20 C24 O8 114.84(19) . . ?
O7 C24 O8 127.7(2) . . ?
Co1 N5 C25 125.69(15) . . ?
Co1 N5 C29 114.38(13) . . ?
C25 N5 C29 119.92(18) . . ?
Co1 N6 C30 113.98(13) . . ?
Co1 N6 C34 126.47(14) . . ?
C30 N6 C34 119.54(18) . . ?
N5 C25 C26 121.2(2) . . ?
C25 C26 C27 119.3(2) . . ?
C26 C27 C28 119.2(2) . . ?
C26 C27 C35 121.7(2) . . ?
C28 C27 C35 119.1(2) . . ?
C27 C28 C29 119.6(2) . . ?
N5 C29 C28 120.74(19) . . ?
N5 C29 C30 114.08(18) . . ?
C28 C29 C30 125.16(19) . . ?
N6 C30 C29 114.00(18) . . ?
N6 C30 C31 120.95(19) . . ?
C29 C30 C31 125.05(19) . . ?
C30 C31 C32 119.7(2) . . ?
C31 C32 C33 118.8(2) . . ?
C31 C32 C36 118.8(2) . . ?
C33 C32 C36 122.5(2) . . ?
C32 C33 C34 119.1(2) . . ?
N6 C34 C33 121.9(2) . . ?
C27 C35 O9 111.8(2) . . ?
C27 C35 O10 121.6(2) . . ?
O9 C35 O10 126.6(2) . . ?
C32 C36 O11 121.3(2) . . ?
C32 C36 O12 111.8(2) . . ?
O11 C36 O12 126.9(2) . . ?
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
Co1 N1 1.9398(17) . ?
Co1 N2 1.9433(17) . ?
Co1 N3 1.9354(17) . ?
Co1 N4 1.9440(17) . ?
Co1 N5 1.9261(17) . ?
Co1 N6 1.9279(17) . ?
N1 C1 1.343(3) . ?
N1 C5 1.359(3) . ?
N2 C6 1.355(3) . ?
N2 C10 1.343(3) . ?
C1 C2 1.376(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.391(3) . ?
C3 C11 1.532(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.381(3) . ?
C8 C12 1.509(3) . ?
C9 C10 1.384(3) . ?
C11 O1 1.255(2) . ?
C11 O2 1.250(2) . ?
C12 O3 1.282(3) . ?
C12 O4 1.223(3) . ?
N3 C13 1.344(3) . ?
N3 C17 1.357(2) . ?
N4 C18 1.359(3) . ?
N4 C22 1.341(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.385(3) . ?
C15 C23 1.514(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.464(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.391(3) . ?
C20 C24 1.522(3) . ?
C21 C22 1.382(3) . ?
C23 O5 1.230(3) . ?
C23 O6 1.261(3) . ?
C24 O7 1.245(3) . ?
C24 O8 1.250(3) . ?
N5 C25 1.349(3) . ?
N5 C29 1.355(3) . ?
N6 C30 1.365(3) . ?
N6 C34 1.340(3) . ?
C25 C26 1.384(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.384(3) . ?
C27 C35 1.508(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.457(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.394(3) . ?
C32 C36 1.501(3) . ?
C33 C34 1.383(3) . ?
C35 O9 1.298(3) . ?
C35 O10 1.199(3) . ?
C36 O11 1.206(3) . ?
C36 O12 1.300(3) . ?
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
O3 H3 O6 0.84 1.59 2.422(2) 171.3 2_644
O9 H9A O6W 0.84 1.70 2.525(2) 168.0 .
O12 H12 O8 0.84 1.68 2.482(2) 159.4 2_745
O1W H1WA O1 0.78(3) 1.98(3) 2.759(2) 175(3) .
O1W H1WB O3W 0.85(3) 1.93(3) 2.773(3) 168(3) 3_655
O2W H2WB O5W 0.79(3) 1.95(3) 2.734(3) 171(3) 1_445
O2W H2WA O2 0.85(3) 1.97(3) 2.802(2) 168(3) .
O3W H3WA O4 0.87(3) 1.93(3) 2.789(3) 166(3) .
O3W H3WB O4W 0.78(3) 1.98(3) 2.754(3) 170(4) 1_655
O4W H4WA O5 0.84(3) 1.98(3) 2.783(3) 160(3) .
O4W H4WB O2W 0.85(3) 1.87(3) 2.717(3) 175(3) 2_554
O5W H5WA O7 0.86(4) 2.00(4) 2.821(2) 161(3) .
O5W H5WB O1W 0.82(4) 2.02(4) 2.817(3) 164(3) 1_665
O6W H6WB O5 0.88(3) 1.94(3) 2.798(2) 164(2) 3_565
