#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:28:17 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061543.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_7061543
loop_
_publ_author_name
'Darii, Mariana'
'Beleaev, Ecaterina S.'
'Kravtsov, Victor Ch.'
'Bourosh, Paulina'
'Chumakov, Yurii'
'Hauser, Jürg'
'Decurtins, Silvio'
'Liu, Shi-Xia'
'Sultanova, Olga'
'Baca, Svetlana G.'
_publ_section_title
;
 Crystalline multicomponent compounds involving hexaammine cobalt(iii)
 cations
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11404
_journal_page_last               11421
_journal_paper_doi               10.1039/D2NJ01655A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H8 O4, C14 H9 O4, Co H18 N6, 3(H2 O)'
_chemical_formula_sum            'C28 H41 Co N6 O11'
_chemical_formula_weight         696.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                112.767(2)
_cell_angle_beta                 95.2310(19)
_cell_angle_gamma                100.730(2)
_cell_formula_units_Z            2
_cell_length_a                   7.06800(16)
_cell_length_b                   14.9483(4)
_cell_length_c                   16.6898(4)
_cell_measurement_reflns_used    14948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0330
_cell_measurement_theta_min      2.3980
_cell_volume                     1571.39(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    MERCURY
_computing_publication_material
;
SHELX-97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.522
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.6728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5288
_reflns_number_total             5867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01655a2.cif
_cod_data_source_block           14sd076
_cod_depositor_comments
'Adding full bibliography for 7061540--7061548.cif.'
_cod_database_code               7061543
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.976
_exptl_absorpt_special_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 1.0000 1.0000 0.01434(8) Uani 1 2 d S . P . .
Co2 Co 1.0000 0.5000 1.0000 0.01523(8) Uani 1 2 d S . P . .
N1 N 0.45549(17) 0.94117(9) 0.86974(7) 0.0188(3) Uani 1 1 d . . . . .
H1A H 0.4748 0.9909 0.8506 0.028 Uiso 1 1 calc R U . . .
H1B H 0.3305 0.9034 0.8481 0.028 Uiso 1 1 calc R U . . .
H1C H 0.5407 0.9021 0.8504 0.028 Uiso 1 1 calc R U . . .
N2 N 0.74539(17) 0.95624(9) 1.00391(8) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.7895 0.9456 0.9522 0.028 Uiso 1 1 calc R U . . .
H2B H 0.7233 0.8985 1.0118 0.028 Uiso 1 1 calc R U . . .
H2C H 0.8368 1.0044 1.0495 0.028 Uiso 1 1 calc R U . . .
N3 N 0.34981(18) 0.87170(9) 0.99234(8) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.2324 0.8536 0.9560 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3296 0.8779 1.0471 0.029 Uiso 1 1 calc R U . . .
H3C H 0.4177 0.8241 0.9704 0.029 Uiso 1 1 calc R U . . .
N4 N 1.19596(18) 0.47236(9) 0.92309(8) 0.0222(3) Uani 1 1 d . . . . .
H4A H 1.2693 0.4355 0.9384 0.033 Uiso 1 1 calc R U . . .
H4B H 1.2750 0.5311 0.9295 0.033 Uiso 1 1 calc R U . . .
H4C H 1.1343 0.4377 0.8658 0.033 Uiso 1 1 calc R U . . .
N5 N 0.91388(19) 0.35765(9) 0.97387(8) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.9600 0.3467 1.0211 0.033 Uiso 1 1 calc R U . . .
H5B H 0.9609 0.3212 0.9258 0.033 Uiso 1 1 calc R U . . .
H5C H 0.7807 0.3390 0.9625 0.033 Uiso 1 1 calc R U . . .
N6 N 0.80412(18) 0.47735(9) 0.89865(8) 0.0214(3) Uani 1 1 d . . . . .
H6A H 0.8446 0.4433 0.8477 0.032 Uiso 1 1 calc R U . . .
H6B H 0.7892 0.5372 0.9004 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6877 0.4410 0.9009 0.032 Uiso 1 1 calc R U . . .
O1 O 0.0437(2) -0.36218(8) 0.25582(7) 0.0345(3) Uani 1 1 d . . . . .
O2 O 0.07672(17) -0.24236(8) 0.20784(7) 0.0293(3) Uani 1 1 d . . . . .
O3 O 0.32187(17) 0.23057(8) 0.95761(6) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.47349(16) 0.34363(8) 0.91502(7) 0.0259(2) Uani 1 1 d . . . . .
O5 O 0.14614(16) 0.06841(8) 0.17049(7) 0.0260(2) Uani 1 1 d . . . . .
O6 O -0.04499(16) 0.16444(8) 0.15477(7) 0.0268(2) Uani 1 1 d . . . . .
O7 O 0.54517(17) 0.62404(8) 0.89549(7) 0.0271(2) Uani 1 1 d . . . . .
H7A H 0.5968 0.6821 0.9518 0.041 Uiso 1 1 d R U . . .
O8 O 0.53750(17) 0.74270(8) 0.84619(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.0809(2) -0.27108(11) 0.26889(10) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.1316(2) -0.19349(11) 0.36330(10) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.1408(3) -0.22080(12) 0.43406(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.1140 -0.2896 0.4231 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1886(3) -0.14878(12) 0.52042(10) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.1945 -0.1690 0.5678 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2281(2) -0.04692(11) 0.53888(9) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.2698(2) 0.03047(11) 0.63108(9) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.1929(2) 0.01006(11) 0.69814(10) 0.0227(3) Uani 1 1 d . . . . .
H7 H 0.1162 -0.0550 0.6847 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2261(2) 0.08252(11) 0.78349(9) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.1715 0.0669 0.8278 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3391(2) 0.17843(10) 0.80512(9) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.3807(2) 0.25639(11) 0.89801(9) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.4157(2) 0.19974(11) 0.73884(10) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.4924 0.2649 0.7525 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3815(2) 0.12720(11) 0.65331(10) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.4346 0.1433 0.6089 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2190(2) -0.02025(11) 0.46725(10) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.2451 0.0484 0.4778 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1725(2) -0.09236(11) 0.38121(10) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.1686 -0.0724 0.3337 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0752(2) 0.14287(11) 0.20111(9) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.1330(2) 0.21113(11) 0.29822(9) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.2718(2) 0.19589(11) 0.35384(10) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.3270 0.1398 0.3310 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3295(2) 0.26212(11) 0.44211(10) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.4233 0.2506 0.4792 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2510(2) 0.34562(11) 0.47705(9) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.3209(2) 0.42279(11) 0.56919(9) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.3577(2) 0.39755(11) 0.64059(10) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.3403 0.3293 0.6307 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4193(2) 0.47163(11) 0.72581(10) 0.0228(3) Uani 1 1 d . . . . .
H22 H 0.4424 0.4536 0.7739 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4479(2) 0.57239(11) 0.74160(9) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.5146(2) 0.65462(11) 0.83213(10) 0.0219(3) Uani 1 1 d . . . . .
C25 C 0.4124(2) 0.59774(11) 0.67070(10) 0.0238(3) Uani 1 1 d . . . . .
H25 H 0.4313 0.6661 0.6806 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3499(2) 0.52408(11) 0.58590(10) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.3263 0.5425 0.5381 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1074(2) 0.35833(11) 0.42185(10) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.0492 0.4133 0.4448 0.028 Uiso 1 1 calc R U . . .
C28 C 0.0488(2) 0.29157(11) 0.33380(10) 0.0218(3) Uani 1 1 d . . . . .
H28 H -0.0502 0.3010 0.2974 0.026 Uiso 1 1 calc R U . . .
O1W O 0.27096(18) -0.09463(9) 0.16687(8) 0.0345(3) Uani 1 1 d . . . . .
H1W1 H 0.2063 -0.0506 0.1759 0.052 Uiso 1 1 d R U . . .
H2W1 H 0.2175 -0.1356 0.1834 0.052 Uiso 1 1 d R U . . .
O2W O 0.1014(2) -0.49446(10) 0.32132(9) 0.0468(3) Uani 1 1 d . . . . .
H1W2 H 0.0850 -0.4392 0.3085 0.070 Uiso 1 1 d R U . . .
H2W2 H 0.2275 -0.4869 0.3325 0.070 Uiso 1 1 d R U . . .
O3W O -0.0127(2) -0.64760(10) 0.14838(8) 0.0482(4) Uani 1 1 d . . . . .
H1W3 H -0.0147 -0.7007 0.1527 0.072 Uiso 1 1 d R U . . .
H2W3 H 0.0150 -0.6042 0.1975 0.072 Uiso 1 1 d R U . . .
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'
Co Co 0.3494 0.9721 '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'
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
N3 Co1 N3 180.00(4) . 2_677 ?
N3 Co1 N2 89.08(5) . 2_677 ?
N3 Co1 N2 90.92(5) 2_677 2_677 ?
N3 Co1 N2 90.92(5) . . ?
N3 Co1 N2 89.08(5) 2_677 . ?
N2 Co1 N2 180.0 2_677 . ?
N3 Co1 N1 92.09(5) . 2_677 ?
N3 Co1 N1 87.91(5) 2_677 2_677 ?
N2 Co1 N1 90.73(5) 2_677 2_677 ?
N2 Co1 N1 89.27(5) . 2_677 ?
N3 Co1 N1 87.91(5) . . ?
N3 Co1 N1 92.09(5) 2_677 . ?
N2 Co1 N1 89.27(5) 2_677 . ?
N2 Co1 N1 90.73(5) . . ?
N1 Co1 N1 180.00(8) 2_677 . ?
N5 Co2 N5 180.0 2_767 . ?
N5 Co2 N6 91.72(5) 2_767 . ?
N5 Co2 N6 88.28(5) . . ?
N5 Co2 N6 88.28(5) 2_767 2_767 ?
N5 Co2 N6 91.72(5) . 2_767 ?
N6 Co2 N6 180.0 . 2_767 ?
N5 Co2 N4 89.33(5) 2_767 . ?
N5 Co2 N4 90.67(5) . . ?
N6 Co2 N4 90.19(5) . . ?
N6 Co2 N4 89.81(5) 2_767 . ?
N5 Co2 N4 90.67(5) 2_767 2_767 ?
N5 Co2 N4 89.33(5) . 2_767 ?
N6 Co2 N4 89.81(5) . 2_767 ?
N6 Co2 N4 90.19(5) 2_767 2_767 ?
N4 Co2 N4 180.0 . 2_767 ?
O2 C1 O1 123.29(14) . . ?
O2 C1 C2 118.71(14) . . ?
O1 C1 C2 118.00(13) . . ?
C14 C2 C3 118.37(14) . . ?
C14 C2 C1 120.24(13) . . ?
C3 C2 C1 121.39(14) . . ?
C4 C3 C2 120.80(15) . . ?
C3 C4 C5 121.11(14) . . ?
C4 C5 C13 117.64(13) . . ?
C4 C5 C6 121.41(13) . . ?
C13 C5 C6 120.89(13) . . ?
C7 C6 C12 117.67(13) . . ?
C7 C6 C5 121.01(13) . . ?
C12 C6 C5 121.29(13) . . ?
C8 C7 C6 121.35(14) . . ?
C7 C8 C9 120.51(14) . . ?
C11 C9 C8 118.64(13) . . ?
C11 C9 C10 120.56(13) . . ?
C8 C9 C10 120.79(13) . . ?
O4 C10 O3 122.30(13) . . ?
O4 C10 C9 119.65(13) . . ?
O3 C10 C9 118.04(13) . . ?
C12 C11 C9 120.75(13) . . ?
C11 C12 C6 121.07(14) . . ?
C14 C13 C5 121.04(14) . . ?
C13 C14 C2 121.04(14) . . ?
O5 C15 O6 123.33(13) . . ?
O5 C15 C16 119.31(13) . . ?
O6 C15 C16 117.36(13) . . ?
C28 C16 C17 118.72(13) . . ?
C28 C16 C15 119.87(13) . . ?
C17 C16 C15 121.41(13) . . ?
C18 C17 C16 120.51(14) . . ?
C17 C18 C19 120.76(14) . . ?
C27 C19 C18 118.33(13) . . ?
C27 C19 C20 119.26(14) . . ?
C18 C19 C20 122.35(13) . . ?
C21 C20 C26 118.38(13) . . ?
C21 C20 C19 122.10(13) . . ?
C26 C20 C19 119.52(13) . . ?
C22 C21 C20 120.41(14) . . ?
C21 C22 C23 120.66(14) . . ?
C25 C23 C22 119.07(13) . . ?
C25 C23 C24 118.42(13) . . ?
C22 C23 C24 122.52(13) . . ?
O8 C24 O7 122.91(13) . . ?
O8 C24 C23 122.62(14) . . ?
O7 C24 C23 114.47(13) . . ?
C26 C25 C23 120.35(14) . . ?
C25 C26 C20 121.13(14) . . ?
C28 C27 C19 120.77(14) . . ?
C27 C28 C16 120.81(14) . . ?
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 N3 1.9619(12) . ?
Co1 N3 1.9619(12) 2_677 ?
Co1 N2 1.9686(12) 2_677 ?
Co1 N2 1.9686(12) . ?
Co1 N1 1.9726(11) 2_677 ?
Co1 N1 1.9726(11) . ?
Co2 N5 1.9595(12) 2_767 ?
Co2 N5 1.9595(12) . ?
Co2 N6 1.9616(12) . ?
Co2 N6 1.9616(12) 2_767 ?
Co2 N4 1.9656(12) . ?
Co2 N4 1.9656(12) 2_767 ?
O1 C1 1.2639(19) . ?
O2 C1 1.2495(19) . ?
O3 C10 1.2744(18) . ?
O4 C10 1.2538(18) . ?
O5 C15 1.2514(18) . ?
O6 C15 1.2644(18) . ?
O7 C24 1.3204(18) . ?
O8 C24 1.2203(18) . ?
C1 C2 1.511(2) . ?
C2 C14 1.389(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.398(2) . ?
C5 C13 1.399(2) . ?
C5 C6 1.485(2) . ?
C6 C7 1.398(2) . ?
C6 C12 1.399(2) . ?
C7 C8 1.381(2) . ?
C8 C9 1.394(2) . ?
C9 C11 1.391(2) . ?
C9 C10 1.4964(19) . ?
C11 C12 1.383(2) . ?
C13 C14 1.384(2) . ?
C15 C16 1.5097(19) . ?
C16 C28 1.390(2) . ?
C16 C17 1.399(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.400(2) . ?
C19 C27 1.397(2) . ?
C19 C20 1.489(2) . ?
C20 C21 1.399(2) . ?
C20 C26 1.400(2) . ?
C21 C22 1.388(2) . ?
C22 C23 1.396(2) . ?
C23 C25 1.391(2) . ?
C23 C24 1.494(2) . ?
C25 C26 1.382(2) . ?
C27 C28 1.388(2) . ?
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
N1 H1A O1W 0.91 2.26 3.0037(17) 138.1 2_666
N1 H1B O6 0.91 2.07 2.9422(16) 160.1 2_566
N1 H1C O5 0.91 2.26 2.9698(17) 134.4 2_666
N1 H1C O8 0.91 2.35 3.0120(17) 129.3 .
N2 H2A O5 0.91 2.08 2.9796(16) 170.6 2_666
N2 H2B O3 0.91 2.16 3.0636(16) 175.1 2_667
N2 H2C O6 0.91 2.29 3.1238(16) 152.2 1_666
N2 H2C O5 0.91 2.59 3.4280(16) 154.0 1_666
N3 H3A O6 0.91 2.07 2.9219(16) 155.8 2_566
N3 H3B O1W 0.91 1.98 2.8834(17) 172.8 1_566
N3 H3C O8 0.91 2.29 3.0547(17) 141.4 .
N3 H3C O3 0.91 2.53 3.2212(17) 132.8 2_667
N4 H4A O4 0.91 2.13 2.9703(17) 152.6 1_655
N4 H4B O7 0.91 2.39 3.2213(16) 151.7 1_655
N4 H4C O1 0.91 2.05 2.9546(17) 171.2 2_656
N5 H5A O3W 0.91 2.08 2.9453(17) 158.0 1_666
N5 H5B O2 0.91 2.04 2.8647(16) 149.4 2_656
N5 H5C O4 0.91 2.27 3.1205(17) 156.3 .
N6 H6A O1 0.91 2.02 2.9203(17) 172.6 2_656
N6 H6B O7 0.91 2.36 3.1189(17) 141.2 .
N6 H6B O3W 0.91 2.49 3.1027(18) 125.3 2_656
N6 H6C O4 0.91 1.99 2.8863(16) 166.2 .
O7 H7A O3 0.98 1.53 2.5125(14) 177.1 2_667
O7 H7A O4 0.98 2.48 3.0281(15) 115.5 2_667
O1W H1W1 O5 0.84 1.94 2.7237(16) 154.5 .
O1W H2W1 O2 0.81 1.92 2.7276(16) 173.1 .
O2W H1W2 O1 0.95 1.74 2.6765(17) 164.6 .
O3W H1W3 O6 0.82 2.00 2.8205(17) 174.3 1_545
O3W H2W3 O2W 0.80 2.03 2.8276(19) 176.7 .
