#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305593.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_4305593
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 H46 Mo8 N8 O29'
_chemical_formula_sum            'C12 H46 Mo8 N8 O29'
_chemical_formula_weight         1534.05
_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             07-12-02
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                108.59(3)
_cell_angle_beta                 110.34(3)
_cell_angle_gamma                101.96(3)
_cell_formula_units_Z            1
_cell_length_a                   9.525(3)
_cell_length_b                   10.239(4)
_cell_length_c                   11.557(3)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.1491
_cell_measurement_theta_min      3.7832
_cell_volume                     935.4(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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.897
_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  0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11032
_diffrn_reflns_theta_full        26.818
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_min         3.791
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8501
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000790
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2464
_reflns_number_total             4509
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.9236(17)
_oxford_structure_analysis_title '11141558 Compound X'
_cod_data_source_file            ic800572g-file002_4.cif
_cod_data_source_block           x0272_compound-4
_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               4305593
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 0.52169(7) 0.34226(6) 0.37452(6) 0.0049 1.0000 Uani . . . . . .
Mo2 Mo 0.83919(7) 0.64687(6) 0.35385(6) 0.0046 1.0000 Uani . . . . . .
Mo3 Mo 0.90591(7) 0.55153(6) 0.60454(6) 0.0041 1.0000 Uani . . . . . .
Mo4 Mo 1.22284(7) 0.83074(6) 0.56026(6) 0.0047 1.0000 Uani . . . . . .
O1 O 0.4007(5) 0.2000(5) 0.3844(4) 0.0083 1.0000 Uani . . . . . .
O2 O 0.4163(5) 0.3386(5) 0.2202(4) 0.0118 1.0000 Uani . . . . . .
O3 O 0.6363(5) 0.2132(5) 0.3073(4) 0.0066 1.0000 Uani . . . . . .
O4 O 0.5000 0.5000 0.5000 0.0081 1.0000 Uani S . . . . .
O5 O 0.7391(5) 0.3766(5) 0.5572(4) 0.0050 1.0000 Uani . . . . . .
O6 O 0.7372(5) 0.5096(5) 0.4060(4) 0.0069 1.0000 Uani . . . . . .
O7 O 0.7195(5) 0.5788(5) 0.1804(4) 0.0089 1.0000 Uani . . . . . .
O8 O 0.7821(5) 0.7880(5) 0.4249(5) 0.0089 1.0000 Uani . . . . . .
O9 O 1.0425(5) 0.7681(5) 0.3797(4) 0.0057 1.0000 Uani . . . . . .
O10 O 1.0286(5) 0.6431(5) 0.5279(4) 0.0056 1.0000 Uani . . . . . .
O11 O 1.0662(5) 0.5388(5) 0.7288(4) 0.0065 1.0000 Uani . . . . . .
O12 O 0.8724(5) 0.6966(5) 0.6977(5) 0.0086 1.0000 Uani . . . . . .
O13 O 1.1694(5) 0.9502(5) 0.6653(4) 0.0084 1.0000 Uani . . . . . .
O14 O 1.3562(5) 0.9406(5) 0.5309(4) 0.0079 1.0000 Uani . . . . . .
O15 O 0.3349(5) 0.2001(5) 0.8999(5) 0.0172 1.0000 Uani . . . . . .
N1 N 0.7909(6) 0.2014(6) 0.8621(5) 0.0081 1.0000 Uani . . . . . .
N2 N 0.6374(6) 0.2462(6) 1.0863(5) 0.0106 1.0000 Uani . . . . . .
N3 N 0.5592(6) 0.2614(6) 0.6685(5) 0.0085 1.0000 Uani . . . . . .
N4 N 0.9016(6) 0.0044(6) 0.7036(5) 0.0082 1.0000 Uani . . . . . .
C1 C 0.6788(8) 0.1033(7) 0.8855(6) 0.0121 1.0000 Uani . . . . . .
C2 C 0.7055(8) 0.1363(7) 1.0318(7) 0.0135 1.0000 Uani . . . . . .
C3 C 0.7888(8) 0.3510(7) 0.8942(6) 0.0089 1.0000 Uani . . . . . .
C4 C 0.6232(8) 0.3521(7) 0.8179(6) 0.0106 1.0000 Uani . . . . . .
C5 C 0.9553(8) 0.2028(7) 0.9208(7) 0.0100 1.0000 Uani . . . . . .
C6 C 0.9670(8) 0.0545(7) 0.8537(6) 0.0117 1.0000 Uani . . . . . .
H1 H 0.2814 0.2744 0.8991 0.0202 1.0000 Uiso R . . . . .
H2 H 0.2712 0.1088 0.8124 0.0202 1.0000 Uiso R . . . . .
H3 H 0.5716 0.1021 0.8363 0.0161 1.0000 Uiso R . . . . .
H4 H 0.6833 0.0062 0.8471 0.0161 1.0000 Uiso R . . . . .
H5 H 0.8211 0.1763 1.0885 0.0201 1.0000 Uiso R . . . . .
H6 H 0.6585 0.0457 1.0361 0.0201 1.0000 Uiso R . . . . .
H7 H 0.6605 0.2646 1.1825 0.0126 1.0000 Uiso R . . . . .
H8 H 0.5187 0.2067 1.0286 0.0126 1.0000 Uiso R . . . . .
H9 H 0.6863 0.3408 1.0835 0.0126 1.0000 Uiso R . . . . .
H10 H 0.8239 0.4025 0.9917 0.0141 1.0000 Uiso R . . . . .
H11 H 0.8619 0.4026 0.8686 0.0141 1.0000 Uiso R . . . . .
H12 H 0.5506 0.3121 0.8505 0.0140 1.0000 Uiso R . . . . .
H13 H 0.6305 0.4522 0.8320 0.0139 1.0000 Uiso R . . . . .
H14 H 0.4501 0.2625 0.6195 0.0141 1.0000 Uiso R . . . . .
H15 H 0.6326 0.3033 0.6345 0.0141 1.0000 Uiso R . . . . .
H16 H 0.5521 0.1576 0.6514 0.0141 1.0000 Uiso R . . . . .
H17 H 0.9928 0.2294 1.0177 0.0147 1.0000 Uiso R . . . . .
H18 H 1.0244 0.2761 0.9087 0.0148 1.0000 Uiso R . . . . .
H19 H 0.9049 -0.0184 0.8710 0.0158 1.0000 Uiso R . . . . .
H20 H 1.0785 0.0631 0.8919 0.0160 1.0000 Uiso R . . . . .
H21 H 0.9091 -0.0939 0.6606 0.0136 1.0000 Uiso R . . . . .
H22 H 0.7870 -0.0035 0.6645 0.0136 1.0000 Uiso R . . . . .
H23 H 0.9659 0.0784 0.6848 0.0136 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
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'
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'
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'
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'
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'
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
Mo4 2_766 Mo1 . O1 . 82.00(15) yes
Mo4 2_766 Mo1 . O2 . 125.80(15) yes
O1 . Mo1 . O2 . 106.0(2) yes
Mo4 2_766 Mo1 . O3 . 31.12(12) yes
O1 . Mo1 . O3 . 91.22(19) yes
O2 . Mo1 . O3 . 94.70(19) yes
Mo4 2_766 Mo1 . O4 . 128.30(4) yes
O1 . Mo1 . O4 . 97.43(15) yes
O2 . Mo1 . O4 . 104.22(16) yes
O3 . Mo1 . O4 . 156.04(12) yes
Mo4 2_766 Mo1 . O5 . 43.92(11) yes
O1 . Mo1 . O5 . 93.23(19) yes
O2 . Mo1 . O5 . 157.22(19) yes
O3 . Mo1 . O5 . 72.33(16) yes
O4 . Mo1 . O5 . 84.86(12) yes
Mo4 2_766 Mo1 . O6 . 81.62(12) yes
O1 . Mo1 . O6 . 161.65(18) yes
O2 . Mo1 . O6 . 90.36(19) yes
O3 . Mo1 . O6 . 78.90(17) yes
O4 . Mo1 . O6 . 86.31(12) yes
O5 . Mo1 . O6 . 69.13(17) yes
O11 2_766 Mo2 . Mo3 2_766 27.15(10) yes
O11 2_766 Mo2 . Mo3 . 83.54(11) yes
Mo3 2_766 Mo2 . Mo3 . 62.85(3) yes
O11 2_766 Mo2 . O6 . 83.27(17) yes
Mo3 2_766 Mo2 . O6 . 78.37(14) yes
Mo3 . Mo2 . O6 . 39.10(13) yes
O11 2_766 Mo2 . O7 . 79.84(18) yes
Mo3 2_766 Mo2 . O7 . 106.95(15) yes
Mo3 . Mo2 . O7 . 141.27(15) yes
O6 . Mo2 . O7 . 103.9(2) yes
O11 2_766 Mo2 . O8 . 175.97(18) yes
Mo3 2_766 Mo2 . O8 . 148.94(15) yes
Mo3 . Mo2 . O8 . 94.04(15) yes
O6 . Mo2 . O8 . 96.9(2) yes
O7 . Mo2 . O8 . 104.0(2) yes
O11 2_766 Mo2 . O9 . 80.63(16) yes
Mo3 2_766 Mo2 . O9 . 73.25(13) yes
Mo3 . Mo2 . O9 . 108.16(13) yes
O6 . Mo2 . O9 . 145.20(18) yes
O7 . Mo2 . O9 . 103.3(2) yes
O11 2_766 Mo2 . O10 . 71.12(16) yes
Mo3 2_766 Mo2 . O10 . 44.03(11) yes
Mo3 . Mo2 . O10 . 36.06(12) yes
O6 . Mo2 . O10 . 72.90(18) yes
O7 . Mo2 . O10 . 150.96(18) yes
O8 . Mo2 . O9 . 97.1(2) yes
O8 . Mo2 . O10 . 105.06(19) yes
O9 . Mo2 . O10 . 72.75(17) yes
O10 2_766 Mo3 . Mo2 . 85.44(11) yes
O10 2_766 Mo3 . Mo2 2_766 38.95(10) yes
Mo2 . Mo3 . Mo2 2_766 117.15(3) yes
O10 2_766 Mo3 . Mo3 2_766 32.43(11) yes
Mo2 . Mo3 . Mo3 2_766 61.84(3) yes
Mo2 2_766 Mo3 . Mo3 2_766 55.31(3) yes
O10 2_766 Mo3 . O5 . 77.00(17) yes
Mo2 . Mo3 . O5 . 111.59(14) yes
Mo2 2_766 Mo3 . O5 . 86.56(14) yes
Mo3 2_766 Mo3 . O5 . 106.29(13) yes
O10 2_766 Mo3 . O6 . 81.92(16) yes
Mo2 . Mo3 . O6 . 34.46(12) yes
Mo2 2_766 Mo3 . O6 . 120.86(12) yes
Mo3 2_766 Mo3 . O6 . 75.31(13) yes
O5 . Mo3 . O6 . 77.45(18) yes
O10 2_766 Mo3 . O10 . 74.35(19) yes
Mo2 . Mo3 . O10 . 41.55(13) yes
Mo2 2_766 Mo3 . O10 . 86.96(13) yes
Mo3 2_766 Mo3 . O10 . 41.92(12) yes
O5 . Mo3 . O10 . 141.63(17) yes
O10 2_766 Mo3 . O11 . 76.34(18) yes
Mo2 . Mo3 . O11 . 138.89(14) yes
Mo2 2_766 Mo3 . O11 . 37.47(14) yes
Mo3 2_766 Mo3 . O11 . 84.82(15) yes
O5 . Mo3 . O11 . 99.87(19) yes
O10 2_766 Mo3 . O12 . 175.66(18) yes
Mo2 . Mo3 . O12 . 92.64(16) yes
Mo2 2_766 Mo3 . O12 . 140.24(15) yes
Mo3 2_766 Mo3 . O12 . 143.54(16) yes
O5 . Mo3 . O12 . 107.3(2) yes
O6 . Mo3 . O10 . 73.73(18) yes
O6 . Mo3 . O11 . 158.10(18) yes
O10 . Mo3 . O11 . 97.60(19) yes
O6 . Mo3 . O12 . 98.70(19) yes
O10 . Mo3 . O12 . 101.6(2) yes
O11 . Mo3 . O12 . 102.8(2) yes
O5 2_766 Mo4 . Mo1 2_766 42.61(11) yes
O5 2_766 Mo4 . O3 2_766 73.14(17) yes
Mo1 2_766 Mo4 . O3 2_766 33.32(13) yes
O5 2_766 Mo4 . O9 . 82.10(17) yes
Mo1 2_766 Mo4 . O9 . 124.69(13) yes
O3 2_766 Mo4 . O9 . 151.15(18) yes
O5 2_766 Mo4 . O10 . 74.72(16) yes
Mo1 2_766 Mo4 . O10 . 90.31(12) yes
O3 2_766 Mo4 . O10 . 87.07(17) yes
O9 . Mo4 . O10 . 72.04(17) yes
O5 2_766 Mo4 . O13 . 162.58(19) yes
Mo1 2_766 Mo4 . O13 . 131.64(15) yes
O3 2_766 Mo4 . O13 . 98.4(2) yes
O9 . Mo4 . O13 . 101.1(2) yes
O10 . Mo4 . O13 . 89.88(19) yes
O5 2_766 Mo4 . O14 . 91.36(18) yes
Mo1 2_766 Mo4 . O14 . 87.66(15) yes
O3 2_766 Mo4 . O14 . 101.2(2) yes
O9 . Mo4 . O14 . 93.9(2) yes
O10 . Mo4 . O14 . 161.18(18) yes
O13 . Mo4 . O14 . 105.4(2) yes
Mo1 . O3 . Mo4 2_766 115.6(2) yes
Mo1 . O4 . Mo1 2_666 179.994 yes
Mo4 2_766 O5 . Mo1 . 93.48(16) yes
Mo4 2_766 O5 . Mo3 . 111.1(2) yes
Mo1 . O5 . Mo3 . 108.6(2) yes
Mo1 . O6 . Mo3 . 101.89(19) yes
Mo1 . O6 . Mo2 . 151.1(2) yes
Mo3 . O6 . Mo2 . 106.4(2) yes
Mo4 . O9 . Mo2 . 114.3(2) yes
Mo3 2_766 O10 . Mo2 . 97.02(17) yes
Mo3 2_766 O10 . Mo4 . 97.00(17) yes
Mo2 . O10 . Mo4 . 96.61(18) yes
Mo3 2_766 O10 . Mo3 . 105.65(19) yes
Mo2 . O10 . Mo3 . 102.4(2) yes
Mo4 . O10 . Mo3 . 148.2(2) yes
Mo2 2_766 O11 . Mo3 . 115.4(2) yes
H1 . O15 . H2 . 109.5 no
C1 . N1 . C3 . 116.4(5) yes
C1 . N1 . C5 . 113.3(5) yes
C3 . N1 . C5 . 111.4(5) yes
N1 . C1 . C2 . 119.1(5) yes
C1 . C2 . N2 . 113.8(5) yes
N1 . C3 . C4 . 112.4(5) yes
C3 . C4 . N3 . 110.2(5) yes
N1 . C5 . C6 . 112.3(5) yes
C5 . C6 . N4 . 110.9(5) 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 . O1 . 1.722(5) yes
Mo1 . O2 . 1.699(4) yes
Mo1 . O3 . 2.019(4) yes
Mo1 . O4 . 1.8995(10) yes
Mo1 . O5 . 2.248(4) yes
Mo1 . O6 . 2.215(5) yes
Mo2 . O11 2_766 2.343(4) yes
Mo2 . O6 . 1.915(5) yes
Mo2 . O7 . 1.731(4) yes
Mo2 . O8 . 1.714(4) yes
Mo2 . O9 . 1.935(4) yes
Mo2 . O10 . 2.204(4) yes
Mo3 . O10 2_766 2.437(4) yes
Mo3 . O5 . 1.904(4) yes
Mo3 . O6 . 2.134(4) yes
Mo3 . O10 . 1.956(5) yes
Mo3 . O11 . 1.757(4) yes
Mo3 . O12 . 1.699(4) yes
Mo4 . O5 2_766 2.303(4) yes
Mo4 . O3 2_766 1.899(4) yes
Mo4 . O9 . 1.979(4) yes
Mo4 . O10 . 2.200(5) yes
Mo4 . O13 . 1.724(4) yes
Mo4 . O14 . 1.716(4) yes
O15 . H1 . 1.000 no
O15 . H2 . 1.000 no
N1 . C1 . 1.466(8) yes
N1 . C3 . 1.463(8) yes
N1 . C5 . 1.469(8) yes
N2 . C2 . 1.490(8) yes
N2 . H7 . 1.000 no
N2 . H8 . 1.000 no
N2 . H9 . 1.000 no
N3 . C4 . 1.493(8) yes
N3 . H14 . 1.000 no
N3 . H15 . 1.000 no
N3 . H16 . 1.000 no
N4 . C6 . 1.487(8) yes
N4 . H21 . 1.000 no
N4 . H22 . 1.000 no
N4 . H23 . 1.000 no
C1 . C2 . 1.530(9) yes
C1 . H3 . 0.976 no
C1 . H4 . 0.968 no
C2 . H5 . 0.974 no
C2 . H6 . 0.968 no
C3 . C4 . 1.520(8) yes
C3 . H10 . 0.972 no
C3 . H11 . 0.971 no
C4 . H12 . 0.974 no
C4 . H13 . 0.969 no
C5 . C6 . 1.516(9) yes
C5 . H17 . 0.971 no
C5 . H18 . 0.971 no
C6 . H19 . 0.970 no
C6 . H20 . 0.970 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
O15 . H1 . O7 2_666 134 1.00 2.00 2.783(2) yes
O15 . H2 . O13 1_445 177 1.00 1.71 2.705(2) yes
N2 . H7 . O3 1_556 153 1.00 1.75 2.684(2) yes
N2 . H8 . O15 . 153 1.00 1.83 2.763(2) yes
N3 . H14 . O8 2_666 152 1.00 2.00 2.920(2) yes
N3 . H15 . O5 . 172 1.00 1.77 2.764(2) yes
N4 . H22 . O1 2_656 120 1.00 2.16 2.796(2) yes
N4 . H23 . O9 2_766 143 1.00 1.95 2.812(2) yes
