#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103561.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_7103561
loop_
_publ_author_name
'Du, Yi'
'Thompson, Amber L'
'O'Hare, Dermot'
_publ_section_title
;
 Resin-assisted solvothermal synthesis of metal-organic frameworks.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5987
_journal_page_last               5989
_journal_paper_doi               10.1039/b814180k
_journal_year                    2008
_chemical_formula_moiety         'C46 H46 Co3 N4 O14'
_chemical_formula_sum            'C46 H46 Co3 N4 O14'
_chemical_formula_weight         1055.69
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-03-29
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 118.0382(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3972(2)
_cell_length_b                   18.9914(4)
_cell_length_c                   11.8255(2)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2259.20(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42896
_diffrn_reflns_theta_full        26.923
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         5.177
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_intense_purple
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000479
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.07P)² + 0.27P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1069
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1069
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3232
_reflns_number_total             5142
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b814180k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7103561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.5000 0.5000 0.5000 0.0135 1.0000 Uani S . . . . .
O2 O 0.69502(16) 0.48563(9) 0.65659(17) 0.0185 1.0000 Uani . . . . . .
Co3 Co 0.68371(3) 0.494322(17) 0.83204(3) 0.0160 1.0000 Uani . . . . . .
O4 O 0.57457(16) 0.58388(9) 0.80500(17) 0.0214 1.0000 Uani . . . . . .
C5 C 0.4824(2) 0.60430(12) 0.6988(2) 0.0165 1.0000 Uani . . . . . .
O6 O 0.45694(17) 0.58075(9) 0.59015(17) 0.0219 1.0000 Uani . . . . . .
C7 C 0.3940(2) 0.66278(12) 0.7002(2) 0.0160 1.0000 Uani . . . . . .
C8 C 0.4014(2) 0.68558(13) 0.8131(2) 0.0176 1.0000 Uani . . . . . .
C9 C 0.3196(2) 0.74089(13) 0.8163(2) 0.0187 1.0000 Uani . . . . . .
C10 C 0.2262(2) 0.77173(13) 0.6994(2) 0.0167 1.0000 Uani . . . . . .
C11 C 0.2196(2) 0.74673(13) 0.5835(2) 0.0187 1.0000 Uani . . . . . .
C12 C 0.3006(2) 0.69435(13) 0.5839(2) 0.0188 1.0000 Uani . . . . . .
C13 C 0.1436(2) 0.82629(13) 0.7027(3) 0.0198 1.0000 Uani . . . . . .
C14 C 0.1531(2) 0.85066(13) 0.8160(2) 0.0190 1.0000 Uani . . . . . .
C15 C 0.0616(2) 0.90720(13) 0.8183(2) 0.0185 1.0000 Uani . . . . . .
O16 O -0.02188(17) 0.93226(9) 0.71088(17) 0.0228 1.0000 Uani . . . . . .
O17 O 0.07310(17) 0.92327(9) 0.92548(17) 0.0231 1.0000 Uani . . . . . .
C18 C 0.2487(2) 0.82029(14) 0.9320(3) 0.0247 1.0000 Uani . . . . . .
C19 C 0.3284(3) 0.76705(14) 0.9328(3) 0.0253 1.0000 Uani . . . . . .
O20 O 0.79777(17) 0.39680(9) 0.88271(18) 0.0277 1.0000 Uani . . . . . .
C21 C 0.7569(3) 0.34506(14) 0.8102(3) 0.0273 1.0000 Uani . . . . . .
N22 N 0.8159(2) 0.28285(12) 0.8367(2) 0.0284 1.0000 Uani . . . . . .
C23 C 0.9388(3) 0.27271(16) 0.9551(3) 0.0387 1.0000 Uani . . . . . .
C24 C 0.7663(3) 0.22541(17) 0.7455(3) 0.0418 1.0000 Uani . . . . . .
O25 O 0.84695(17) 0.54887(10) 0.81115(18) 0.0269 1.0000 Uani . . . . . .
C26 C 0.8043(2) 0.52043(13) 0.7037(3) 0.0197 1.0000 Uani . . . . . .
C27 C 0.8851(2) 0.52357(13) 0.6341(2) 0.0188 1.0000 Uani . . . . . .
C28 C 0.8619(2) 0.47803(14) 0.5372(3) 0.0220 1.0000 Uani . . . . . .
C29 C 0.9460(2) 0.47611(14) 0.4781(3) 0.0190 1.0000 Uani . . . . . .
C30 C 0.9257(2) 0.42795(14) 0.3788(3) 0.0233 1.0000 Uani . . . . . .
C31 C 1.0066(2) 0.42839(14) 0.3232(3) 0.0224 1.0000 Uani . . . . . .
N32 N 0.7796(2) 0.50661(11) 1.0327(2) 0.0248 1.0000 Uani . . . . . .
C33 C 0.6829(3) 0.49858(17) 1.0829(3) 0.0375 1.0000 Uani . . . . . .
C34 C 0.8554(3) 0.57311(15) 1.0774(3) 0.0341 1.0000 Uani . . . . . .
H81 H 0.4617 0.6646 0.8885 0.0221 1.0000 Uiso R . . . . .
H111 H 0.1610 0.7665 0.5052 0.0244 1.0000 Uiso R . . . . .
H121 H 0.2954 0.6788 0.5074 0.0241 1.0000 Uiso R . . . . .
H131 H 0.0817 0.8470 0.6269 0.0225 1.0000 Uiso R . . . . .
H181 H 0.2586 0.8369 1.0082 0.0306 1.0000 Uiso R . . . . .
H191 H 0.3873 0.7475 1.0093 0.0285 1.0000 Uiso R . . . . .
H211 H 0.6767 0.3481 0.7290 0.0323 1.0000 Uiso R . . . . .
H232 H 0.9493 0.2246 0.9856 0.0554 1.0000 Uiso R . . . . .
H233 H 1.0141 0.2850 0.9392 0.0557 1.0000 Uiso R . . . . .
H231 H 0.9383 0.3032 1.0206 0.0555 1.0000 Uiso R . . . . .
H241 H 0.7596 0.1833 0.7889 0.0602 1.0000 Uiso R . . . . .
H242 H 0.8264 0.2173 0.7121 0.0606 1.0000 Uiso R . . . . .
H243 H 0.6799 0.2387 0.6731 0.0594 1.0000 Uiso R . . . . .
H281 H 0.7923 0.4472 0.5087 0.0252 1.0000 Uiso R . . . . .
H301 H 0.8555 0.3958 0.3509 0.0283 1.0000 Uiso R . . . . .
H311 H 0.9921 0.3964 0.2579 0.0269 1.0000 Uiso R . . . . .
H321 H 0.8387 0.4693 1.0645 0.0405 1.0000 Uiso R . . . . .
H331 H 0.6462 0.4509 1.0617 0.0588 1.0000 Uiso R . . . . .
H333 H 0.7277 0.5041 1.1772 0.0580 1.0000 Uiso R . . . . .
H332 H 0.6158 0.5348 1.0440 0.0586 1.0000 Uiso R . . . . .
H342 H 0.9279 0.5720 1.0541 0.0487 1.0000 Uiso R . . . . .
H341 H 0.8914 0.5751 1.1695 0.0507 1.0000 Uiso R . . . . .
H343 H 0.7911 0.6114 1.0356 0.0500 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 2_666 Co1 . O17 3_546 89.77(6) yes
O2 2_666 Co1 . O17 4_564 90.23(6) yes
O17 3_546 Co1 . O17 4_564 179.994 yes
O2 2_666 Co1 . O6 2_666 92.89(7) yes
O17 3_546 Co1 . O6 2_666 86.42(7) yes
O17 4_564 Co1 . O6 2_666 93.58(7) yes
O2 2_666 Co1 . O2 . 179.995 yes
O17 3_546 Co1 . O2 . 90.23(6) yes
O17 4_564 Co1 . O2 . 89.77(6) yes
O6 2_666 Co1 . O2 . 87.11(7) yes
O2 2_666 Co1 . O6 . 87.11(7) yes
O17 3_546 Co1 . O6 . 93.58(7) yes
O17 4_564 Co1 . O6 . 86.42(7) yes
O6 2_666 Co1 . O6 . 179.994 yes
O2 . Co1 . O6 . 92.89(7) yes
Co1 . O2 . Co3 . 108.49(7) yes
Co1 . O2 . C26 . 135.38(16) yes
Co3 . O2 . C26 . 91.61(15) yes
O2 . Co3 . O16 3_546 99.97(7) yes
O2 . Co3 . O4 . 102.82(7) yes
O16 3_546 Co3 . O4 . 91.68(7) yes
O2 . Co3 . O20 . 84.33(7) yes
O16 3_546 Co3 . O20 . 85.99(7) yes
O4 . Co3 . O20 . 172.78(7) yes
O2 . Co3 . O25 . 59.91(6) yes
O16 3_546 Co3 . O25 . 159.83(7) yes
O4 . Co3 . O25 . 94.23(7) yes
O20 . Co3 . O25 . 90.25(7) yes
O2 . Co3 . C26 . 30.46(8) yes
O16 3_546 Co3 . C26 . 130.24(8) yes
O4 . Co3 . C26 . 101.86(7) yes
O20 . Co3 . C26 . 84.80(8) yes
O25 . Co3 . C26 . 29.59(7) yes
O2 . Co3 . N32 . 149.60(8) yes
O16 3_546 Co3 . N32 . 105.88(8) yes
O4 . Co3 . N32 . 92.26(8) yes
O20 . Co3 . N32 . 81.83(8) yes
O25 . Co3 . N32 . 93.15(8) yes
C26 . Co3 . N32 . 120.89(8) yes
Co3 . O4 . C5 . 124.95(16) yes
O4 . C5 . O6 . 126.3(2) yes
O4 . C5 . C7 . 117.6(2) yes
O6 . C5 . C7 . 116.1(2) yes
Co1 . O6 . C5 . 142.96(16) yes
C5 . C7 . C8 . 120.7(2) yes
C5 . C7 . C12 . 120.2(2) yes
C8 . C7 . C12 . 119.1(2) yes
C7 . C8 . C9 . 121.4(2) yes
C7 . C8 . H81 . 118.9 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 118.9(2) yes
C8 . C9 . C19 . 122.5(2) yes
C10 . C9 . C19 . 118.6(2) yes
C9 . C10 . C11 . 118.6(2) yes
C9 . C10 . C13 . 118.8(2) yes
C11 . C10 . C13 . 122.6(2) yes
C10 . C11 . C12 . 121.0(2) yes
C10 . C11 . H111 . 121.0 no
C12 . C11 . H111 . 118.0 no
C7 . C12 . C11 . 120.9(2) yes
C7 . C12 . H121 . 119.1 no
C11 . C12 . H121 . 120.0 no
C10 . C13 . C14 . 121.8(2) yes
C10 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 118.4 no
C13 . C14 . C15 . 121.3(2) yes
C13 . C14 . C18 . 118.7(2) yes
C15 . C14 . C18 . 119.9(2) yes
C14 . C15 . O16 . 116.7(2) yes
C14 . C15 . O17 . 116.7(2) yes
O16 . C15 . O17 . 126.6(2) yes
Co3 3_556 O16 . C15 . 129.07(16) yes
Co1 3_556 O17 . C15 . 137.11(17) yes
C14 . C18 . C19 . 121.3(2) yes
C14 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 118.7 no
C9 . C19 . C18 . 120.8(2) yes
C9 . C19 . H191 . 120.1 no
C18 . C19 . H191 . 119.1 no
Co3 . O20 . C21 . 120.06(17) yes
O20 . C21 . N22 . 124.0(3) yes
O20 . C21 . H211 . 120.8 no
N22 . C21 . H211 . 115.2 no
C21 . N22 . C23 . 119.9(2) yes
C21 . N22 . C24 . 121.3(2) yes
C23 . N22 . C24 . 118.6(2) yes
N22 . C23 . H232 . 112.2 no
N22 . C23 . H233 . 108.3 no
H232 . C23 . H233 . 109.0 no
N22 . C23 . H231 . 109.0 no
H232 . C23 . H231 . 108.2 no
H233 . C23 . H231 . 110.0 no
N22 . C24 . H241 . 109.1 no
N22 . C24 . H242 . 109.0 no
H241 . C24 . H242 . 109.6 no
N22 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 112.0 no
H242 . C24 . H243 . 107.6 no
Co3 . O25 . C26 . 88.06(15) yes
O2 . C26 . O25 . 119.9(2) yes
O2 . C26 . Co3 . 57.93(13) yes
O25 . C26 . Co3 . 62.35(13) yes
O2 . C26 . C27 . 120.3(2) yes
O25 . C26 . C27 . 119.7(2) yes
Co3 . C26 . C27 . 170.29(18) yes
C26 . C27 . C31 2_766 119.1(2) yes
C26 . C27 . C28 . 120.8(2) yes
C31 2_766 C27 . C28 . 120.0(2) yes
C27 . C28 . C29 . 121.3(2) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 118.0 no
C28 . C29 . C29 2_766 118.2(3) yes
C28 . C29 . C30 . 122.4(2) yes
C29 2_766 C29 . C30 . 119.3(3) yes
C29 . C30 . C31 . 120.8(2) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 119.7 no
C27 2_766 C31 . C30 . 120.3(2) yes
C27 2_766 C31 . H311 . 119.8 no
C30 . C31 . H311 . 120.0 no
Co3 . N32 . C33 . 110.41(17) yes
Co3 . N32 . C34 . 113.76(17) yes
C33 . N32 . C34 . 111.3(2) yes
Co3 . N32 . H321 . 105.4 no
C33 . N32 . H321 . 107.1 no
C34 . N32 . H321 . 108.5 no
N32 . C33 . H331 . 107.5 no
N32 . C33 . H333 . 110.6 no
H331 . C33 . H333 . 108.5 no
N32 . C33 . H332 . 107.8 no
H331 . C33 . H332 . 112.9 no
H333 . C33 . H332 . 109.5 no
N32 . C34 . H342 . 107.8 no
N32 . C34 . H341 . 107.6 no
H342 . C34 . H341 . 110.3 no
N32 . C34 . H343 . 106.2 no
H342 . C34 . H343 . 113.5 no
H341 . C34 . H343 . 111.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O2 2_666 2.1388(17) yes
Co1 . O17 3_546 2.0698(16) yes
Co1 . O17 4_564 2.0698(16) yes
Co1 . O6 2_666 2.0544(16) yes
Co1 . O2 . 2.1388(17) yes
Co1 . O6 . 2.0544(16) yes
O2 . Co3 . 2.1448(18) yes
O2 . C26 . 1.283(3) yes
Co3 . O16 3_546 2.0417(16) yes
Co3 . O4 . 2.0416(17) yes
Co3 . O20 . 2.1787(18) yes
Co3 . O25 . 2.2424(17) yes
Co3 . C26 . 2.530(3) yes
Co3 . N32 . 2.108(2) yes
O4 . C5 . 1.261(3) yes
C5 . O6 . 1.258(3) yes
C5 . C7 . 1.505(3) yes
C7 . C8 . 1.368(3) yes
C7 . C12 . 1.417(3) yes
C8 . C9 . 1.416(3) yes
C8 . H81 . 0.922 no
C9 . C10 . 1.416(4) yes
C9 . C19 . 1.423(3) yes
C10 . C11 . 1.419(3) yes
C10 . C13 . 1.413(3) yes
C11 . C12 . 1.355(3) yes
C11 . H111 . 0.928 no
C12 . H121 . 0.927 no
C13 . C14 . 1.372(3) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.506(3) yes
C14 . C18 . 1.413(4) yes
C15 . O16 . 1.268(3) yes
C15 . O17 . 1.249(3) yes
C18 . C19 . 1.356(3) yes
C18 . H181 . 0.911 no
C19 . H191 . 0.914 no
O20 . C21 . 1.242(3) yes
C21 . N22 . 1.323(3) yes
C21 . H211 . 0.967 no
N22 . C23 . 1.454(4) yes
N22 . C24 . 1.449(4) yes
C23 . H232 . 0.968 no
C23 . H233 . 0.989 no
C23 . H231 . 0.970 no
C24 . H241 . 0.972 no
C24 . H242 . 0.951 no
C24 . H243 . 0.986 no
O25 . C26 . 1.250(3) yes
C26 . C27 . 1.497(3) yes
C27 . C31 2_766 1.423(3) yes
C27 . C28 . 1.359(4) yes
C28 . C29 . 1.426(3) yes
C28 . H281 . 0.913 no
C29 . C29 2_766 1.417(5) yes
C29 . C30 . 1.419(4) yes
C30 . C31 . 1.361(3) yes
C30 . H301 . 0.934 no
C31 . H311 . 0.934 no
N32 . C33 . 1.485(4) yes
N32 . C34 . 1.480(3) yes
N32 . H321 . 0.926 no
C33 . H331 . 0.979 no
C33 . H333 . 0.990 no
C33 . H332 . 0.969 no
C34 . H342 . 0.986 no
C34 . H341 . 0.968 no
C34 . H343 . 0.985 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 . H281 . O6 2_666 152 0.91 2.57 3.402(4) yes
