#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305590.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_4305590
loop_
_publ_author_name
'Desmond J. Hubbard'
'Alexander R. Johnston'
'Hernan Sanchez Casalongue'
'Amy Narducci Sarjeant'
'Alexander J. Norquist'
_publ_section_title
;
Synthetic Approaches for Noncentrosymmetric Molybdates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8518
_journal_page_last               8525
_journal_paper_doi               10.1021/ic800572g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H40 Mo8 N4 O28'
_chemical_formula_sum            'C12 H40 Mo8 N4 O28'
_chemical_formula_weight         1455.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-13
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                103.016(3)
_cell_angle_beta                 105.575(3)
_cell_angle_gamma                97.551(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8544(3)
_cell_length_b                   10.7833(4)
_cell_length_c                   11.3964(5)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.9992
_cell_measurement_theta_min      3.7529
_cell_volume                     886.77(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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11017
_diffrn_reflns_theta_full        28.532
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         3.765
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       23.4(12)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8845
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000507
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.158E+05 -0.178E+05 0.191E+05 -0.585E+04 0.356E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0544
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0544
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2961
_reflns_number_total             4743
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.38(3)
_oxford_structure_analysis_title 'x0372 in P -1'
_cod_data_source_file            ic800572g-file002_1.cif
_cod_data_source_block           x0372_compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305590
loop_
_symmetry_equiv_pos_as_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_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
Mo1 Mo 0.53547(5) -0.31420(4) -0.17617(3) 0.0072 1.0000 Uani . . . . . .
Mo2 Mo 0.57205(5) -0.20152(4) 0.12004(3) 0.0068 1.0000 Uani . . . . . .
Mo3 Mo 0.25158(5) -0.12641(4) -0.24729(3) 0.0067 1.0000 Uani . . . . . .
Mo4 Mo 0.29947(5) -0.01470(4) 0.04699(3) 0.0059 1.0000 Uani . . . . . .
O1 O 0.3533(4) -0.4257(3) -0.1854(3) 0.0128 1.0000 Uani . . . . . .
O2 O 0.6579(4) -0.3990(3) -0.2550(3) 0.0117 1.0000 Uani . . . . . .
O3 O 0.6687(4) -0.2894(3) -0.0023(3) 0.0103 1.0000 Uani . . . . . .
O4 O 0.4119(4) -0.2301(3) -0.2978(3) 0.0095 1.0000 Uani . . . . . .
O5 O 0.7358(4) -0.1275(3) -0.1378(3) 0.0095 1.0000 Uani . . . . . .
O6 O 0.4425(4) -0.1328(3) -0.0538(3) 0.0089 1.0000 Uani . . . . . .
O7 O 0.3850(4) -0.3112(3) 0.1032(3) 0.0126 1.0000 Uani . . . . . .
O8 O 0.7271(4) -0.2038(3) 0.2574(3) 0.0113 1.0000 Uani . . . . . .
O9 O 0.5100(4) 0.0398(3) -0.1860(3) 0.0087 1.0000 Uani . . . . . .
O10 O 0.2241(4) 0.0197(3) -0.1170(3) 0.0081 1.0000 Uani . . . . . .
O11 O 0.0809(4) -0.2419(3) -0.2474(3) 0.0103 1.0000 Uani . . . . . .
O12 O 0.1693(4) -0.0790(3) -0.3805(3) 0.0122 1.0000 Uani . . . . . .
O13 O 0.1270(4) -0.1327(3) 0.0363(3) 0.0107 1.0000 Uani . . . . . .
O14 O 0.9054(4) 0.1029(3) -0.2869(3) 0.0150 1.0000 Uani . . . . . .
N1 N 0.6316(6) -0.1096(4) -0.4226(4) 0.0205 1.0000 Uani . . . . . .
N2 N 1.0079(5) -0.4572(4) -0.1515(4) 0.0129 1.0000 Uani . . . . . .
C1 C 0.5159(7) -0.0671(5) -0.5244(5) 0.0183 1.0000 Uani . . . . . .
C2 C 0.7194(6) -0.2196(5) -0.4652(5) 0.0135 1.0000 Uani . . . . . .
C3 C 0.5803(7) -0.3403(5) -0.5491(5) 0.0160 1.0000 Uani . . . . . .
C4 C 0.9579(6) -0.4529(4) -0.0335(4) 0.0116 1.0000 Uani . . . . . .
C5 C 0.9464(7) -0.5879(5) -0.2468(5) 0.0179 1.0000 Uani . . . . . .
C6 C 0.9444(7) -0.5753(6) -0.3775(5) 0.0230 1.0000 Uani . . . . . .
H1 H 1.0168 0.0959 -0.3114 0.0150 1.0000 Uiso . . . . . .
H2 H 0.9246 0.0983 -0.1961 0.0500 1.0000 Uiso . . . . . .
H3 H 0.7280 -0.0327 -0.3677 0.0215 1.0000 Uiso . . . . . .
H4 H 0.5543 -0.1372 -0.3721 0.0215 1.0000 Uiso . . . . . .
H5 H 0.5897 -0.0376 -0.5765 0.0176 1.0000 Uiso . . . . . .
H6 H 0.4161 -0.1421 -0.5809 0.0176 1.0000 Uiso . . . . . .
H7 H 0.7933 -0.2413 -0.3888 0.0149 1.0000 Uiso . . . . . .
H8 H 0.8005 -0.1920 -0.5131 0.0149 1.0000 Uiso . . . . . .
H9 H 0.6424 -0.4117 -0.5764 0.0161 1.0000 Uiso . . . . . .
H10 H 0.5062 -0.3195 -0.6266 0.0161 1.0000 Uiso . . . . . .
H11 H 0.4990 -0.3689 -0.5023 0.0161 1.0000 Uiso . . . . . .
H12 H 1.1424 -0.4321 -0.1285 0.0139 1.0000 Uiso . . . . . .
H13 H 0.9521 -0.3928 -0.1926 0.0139 1.0000 Uiso . . . . . .
H14 H 0.8234 -0.4757 -0.0543 0.0135 1.0000 Uiso . . . . . .
H15 H 1.0026 -0.3621 0.0258 0.0135 1.0000 Uiso . . . . . .
H16 H 1.0302 -0.6468 -0.2204 0.0196 1.0000 Uiso . . . . . .
H17 H 0.8214 -0.6278 -0.2501 0.0196 1.0000 Uiso . . . . . .
H18 H 1.0698 -0.5369 -0.3752 0.0261 1.0000 Uiso . . . . . .
H19 H 0.9040 -0.6634 -0.4410 0.0261 1.0000 Uiso . . . . . .
H20 H 0.8610 -0.5179 -0.4049 0.0261 1.0000 Uiso . . . . . .
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'
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'
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'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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
Mo3 . Mo1 . O1 . 86.68(11) yes
Mo3 . Mo1 . O2 . 134.23(11) yes
O1 . Mo1 . O2 . 105.67(16) yes
Mo3 . Mo1 . O3 . 119.04(9) yes
O1 . Mo1 . O3 . 98.40(15) yes
O2 . Mo1 . O3 . 102.83(14) yes
Mo3 . Mo1 . O4 . 31.51(9) yes
O1 . Mo1 . O4 . 97.86(14) yes
O2 . Mo1 . O4 . 102.73(14) yes
O3 . Mo1 . O4 . 144.57(13) yes
Mo3 . Mo1 . O5 . 80.99(8) yes
O1 . Mo1 . O5 . 163.92(14) yes
O2 . Mo1 . O5 . 90.35(13) yes
O3 . Mo1 . O5 . 78.90(12) yes
O4 . Mo1 . O5 . 76.82(12) yes
Mo3 . Mo1 . O6 . 45.37(7) yes
O1 . Mo1 . O6 . 93.62(13) yes
O2 . Mo1 . O6 . 160.71(13) yes
O3 . Mo1 . O6 . 73.67(11) yes
O4 . Mo1 . O6 . 74.07(11) yes
O5 . Mo1 . O6 . 70.37(10) yes
O10 2_655 Mo2 . O9 2_655 71.41(11) yes
O10 2_655 Mo2 . Mo4 2_655 31.10(7) yes
O9 2_655 Mo2 . Mo4 2_655 75.47(9) yes
O10 2_655 Mo2 . Mo4 . 79.41(7) yes
O9 2_655 Mo2 . Mo4 . 35.60(9) yes
Mo4 2_655 Mo2 . Mo4 . 64.122(12) yes
O10 2_655 Mo2 . O3 . 82.01(12) yes
O9 2_655 Mo2 . O3 . 145.97(13) yes
Mo4 2_655 Mo2 . O3 . 70.84(10) yes
Mo4 . Mo2 . O3 . 119.86(10) yes
O10 2_655 Mo2 . O6 . 71.62(10) yes
O9 2_655 Mo2 . O6 . 73.94(11) yes
Mo4 2_655 Mo2 . O6 . 41.76(7) yes
Mo4 . Mo2 . O6 . 42.05(7) yes
O3 . Mo2 . O6 . 77.80(12) yes
O10 2_655 Mo2 . O7 . 164.80(13) yes
O9 2_655 Mo2 . O7 . 98.23(14) yes
Mo4 2_655 Mo2 . O7 . 136.80(11) yes
Mo4 . Mo2 . O7 . 85.75(11) yes
O3 . Mo2 . O7 . 102.86(15) yes
O10 2_655 Mo2 . O8 . 87.38(13) yes
O9 2_655 Mo2 . O8 . 98.69(14) yes
Mo4 2_655 Mo2 . O8 . 117.67(11) yes
Mo4 . Mo2 . O8 . 134.26(11) yes
O3 . Mo2 . O8 . 100.98(14) yes
O6 . Mo2 . O7 . 95.12(13) yes
O6 . Mo2 . O8 . 158.96(13) yes
O7 . Mo2 . O8 . 105.53(16) yes
Mo1 . Mo3 . O4 . 32.11(9) yes
Mo1 . Mo3 . O6 . 48.39(7) yes
O4 . Mo3 . O6 . 77.53(11) yes
Mo1 . Mo3 . O9 . 85.47(8) yes
O4 . Mo3 . O9 . 81.85(12) yes
O6 . Mo3 . O9 . 71.25(10) yes
Mo1 . Mo3 . O10 . 122.01(9) yes
O4 . Mo3 . O10 . 145.99(13) yes
O6 . Mo3 . O10 . 73.69(11) yes
O9 . Mo3 . O10 . 72.08(11) yes
Mo1 . Mo3 . O11 . 89.41(11) yes
O4 . Mo3 . O11 . 101.63(14) yes
O6 . Mo3 . O11 . 94.07(13) yes
O9 . Mo3 . O11 . 163.99(13) yes
O10 . Mo3 . O11 . 98.15(14) yes
Mo1 . Mo3 . O12 . 132.61(11) yes
O4 . Mo3 . O12 . 100.54(14) yes
O6 . Mo3 . O12 . 160.64(14) yes
O9 . Mo3 . O12 . 89.40(13) yes
O10 . Mo3 . O12 . 100.64(14) yes
O11 . Mo3 . O12 . 105.12(16) yes
O6 2_655 Mo4 . Mo2 . 86.03(7) yes
O6 2_655 Mo4 . O9 2_655 77.27(12) yes
Mo2 . Mo4 . O9 2_655 36.31(9) yes
O6 2_655 Mo4 . Mo2 2_655 40.10(7) yes
Mo2 . Mo4 . Mo2 2_655 115.878(12) yes
O9 2_655 Mo4 . Mo2 2_655 117.22(9) yes
O6 2_655 Mo4 . Mo4 2_655 35.37(7) yes
Mo2 . Mo4 . Mo4 2_655 62.408(12) yes
O9 2_655 Mo4 . Mo4 2_655 74.39(9) yes
Mo2 2_655 Mo4 . Mo4 2_655 53.470(11) yes
O6 2_655 Mo4 . O5 2_655 80.96(12) yes
Mo2 . Mo4 . O5 2_655 131.07(11) yes
O9 2_655 Mo4 . O5 2_655 94.76(14) yes
Mo2 2_655 Mo4 . O5 2_655 81.62(10) yes
Mo4 2_655 Mo4 . O5 2_655 116.31(10) yes
O6 2_655 Mo4 . O6 . 75.22(12) yes
Mo2 . Mo4 . O6 . 45.82(8) yes
O9 2_655 Mo4 . O6 . 78.15(12) yes
Mo2 2_655 Mo4 . O6 . 81.52(8) yes
Mo4 2_655 Mo4 . O6 . 39.85(8) yes
O6 2_655 Mo4 . O10 . 77.96(12) yes
Mo2 . Mo4 . O10 . 124.79(9) yes
O9 2_655 Mo4 . O10 . 149.75(12) yes
Mo2 2_655 Mo4 . O10 . 39.29(9) yes
Mo4 2_655 Mo4 . O10 . 75.36(9) yes
O6 2_655 Mo4 . O13 . 173.75(13) yes
Mo2 . Mo4 . O13 . 88.76(11) yes
O9 2_655 Mo4 . O13 . 100.46(14) yes
Mo2 2_655 Mo4 . O13 . 141.25(11) yes
Mo4 2_655 Mo4 . O13 . 138.49(11) yes
O5 2_655 Mo4 . O6 . 156.09(13) yes
O5 2_655 Mo4 . O10 . 98.21(14) yes
O6 . Mo4 . O10 . 78.98(12) yes
O5 2_655 Mo4 . O13 . 105.11(15) yes
O6 . Mo4 . O13 . 98.65(14) yes
O10 . Mo4 . O13 . 102.33(14) yes
Mo1 . O3 . Mo2 . 116.61(16) yes
Mo1 . O4 . Mo3 . 116.38(15) yes
Mo1 . O5 . Mo4 2_655 117.68(15) yes
Mo3 . O6 . Mo2 . 162.02(15) yes
Mo3 . O6 . Mo4 2_655 98.16(11) yes
Mo2 . O6 . Mo4 2_655 98.15(11) yes
Mo3 . O6 . Mo1 . 86.24(10) yes
Mo2 . O6 . Mo1 . 85.97(10) yes
Mo4 2_655 O6 . Mo1 . 90.93(10) yes
Mo3 . O6 . Mo4 . 91.00(11) yes
Mo2 . O6 . Mo4 . 92.13(11) yes
Mo4 2_655 O6 . Mo4 . 104.78(12) yes
Mo1 . O6 . Mo4 . 164.28(15) yes
Mo3 . O9 . Mo2 2_655 104.34(13) yes
Mo3 . O9 . Mo4 2_655 110.76(14) yes
Mo2 2_655 O9 . Mo4 2_655 108.08(14) yes
Mo2 2_655 O10 . Mo3 . 103.88(12) yes
Mo2 2_655 O10 . Mo4 . 109.60(13) yes
Mo3 . O10 . Mo4 . 109.15(14) yes
C1 . N1 . C2 . 115.6(4) yes
C4 . N2 . C5 . 114.0(4) yes
C1 2_654 C1 . N1 . 111.4(5) yes
N1 . C2 . C3 . 111.6(4) yes
C4 2_745 C4 . N2 . 110.8(4) yes
N2 . C5 . C6 . 110.6(4) yes
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
Mo1 . Mo3 . 3.2688(6) yes
Mo1 . O1 . 1.707(3) yes
Mo1 . O2 . 1.701(3) yes
Mo1 . O3 . 1.915(3) yes
Mo1 . O4 . 1.940(3) yes
Mo1 . O5 . 2.263(3) yes
Mo1 . O6 . 2.449(3) yes
Mo2 . O10 2_655 2.376(3) yes
Mo2 . O9 2_655 1.996(3) yes
Mo2 . Mo4 2_655 3.5341(5) yes
Mo2 . Mo4 . 3.2042(6) yes
Mo2 . O3 . 1.892(3) yes
Mo2 . O6 . 2.299(3) yes
Mo2 . O7 . 1.698(3) yes
Mo2 . O8 . 1.714(3) yes
Mo3 . O4 . 1.907(3) yes
Mo3 . O6 . 2.331(3) yes
Mo3 . O9 . 2.353(3) yes
Mo3 . O10 . 1.986(3) yes
Mo3 . O11 . 1.705(3) yes
Mo3 . O12 . 1.701(3) yes
Mo4 . O6 2_655 2.378(3) yes
Mo4 . O9 2_655 1.962(3) yes
Mo4 . Mo4 2_655 3.5878(7) yes
Mo4 . O5 2_655 1.746(3) yes
Mo4 . O6 . 2.148(3) yes
Mo4 . O10 . 1.938(3) yes
Mo4 . O13 . 1.691(3) yes
O14 . H1 . 0.994 no
O14 . H2 . 1.019 no
N1 . C1 . 1.471(6) yes
N1 . C2 . 1.501(6) yes
N1 . H3 . 1.000 no
N1 . H4 . 1.003 no
N2 . C4 . 1.491(6) yes
N2 . C5 . 1.500(6) yes
N2 . H12 . 1.001 no
N2 . H13 . 1.005 no
C1 . C1 2_654 1.508(10) yes
C1 . H5 . 1.005 no
C1 . H6 . 1.006 no
C2 . C3 . 1.519(7) yes
C2 . H7 . 1.003 no
C2 . H8 . 1.001 no
C3 . H9 . 1.000 no
C3 . H10 . 1.008 no
C3 . H11 . 0.996 no
C4 . C4 2_745 1.519(9) yes
C4 . H14 . 1.002 no
C4 . H15 . 1.011 no
C5 . C6 . 1.522(7) yes
C5 . H16 . 1.008 no
C5 . H17 . 1.006 no
C6 . H18 . 1.008 no
C6 . H19 . 1.007 no
C6 . H20 . 0.997 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
O14 . H1 . O8 2_755 137 0.99 2.04 2.849(2) yes
O14 . H2 . O13 2_655 154 1.02 1.94 2.885(2) yes
N1 . H3 . O14 . 173 1.00 1.76 2.755(2) yes
N1 . H4 . O4 . 166 1.00 1.89 2.873(2) yes
N2 . H12 . O1 1_655 148 1.00 1.93 2.829(2) yes
N2 . H13 . O11 1_655 128 1.00 2.10 2.837(2) yes
