#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204027.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_7204027
loop_
_publ_author_name
'Jones, Anthony C.'
'Davies, Hywel O.'
'Leedham, Timothy J.'
'Wright, Peter J.'
'Crosbie, Michael J.'
'Steiner, Alexander'
'Bickley, Jamie F.'
'O'Brien, Paul'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Crystal structure of a strontium--tantalum and a magnesium--niobium
 heterometal alkoxide: precursors for the MOCVD of ferroelectric oxides
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              544
_journal_paper_doi               10.1039/b006529n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C28 H72 Mg Nb2 O14'
_chemical_formula_weight         843.13
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.79(4)
_cell_angle_beta                 110.06(4)
_cell_angle_gamma                94.27(4)
_cell_formula_units_Z            1
_cell_length_a                   8.956(3)
_cell_length_b                   11.370(3)
_cell_length_c                   11.630(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1099.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6878
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.511
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0877P)²+0.3501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2675
_reflns_number_total             3199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006529n.txt
_cod_data_source_block           t3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.3501P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.3501P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1099.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204027
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.58215(6) 0.72345(3) 0.72103(4) 0.0580(2) Uani 1 d . . .
Mg1 Mg 0.5000 0.5000 0.5000 0.0428(4) Uani 1 d S . .
O1 O 0.6719(5) 0.6048(3) 0.4585(4) 0.0785(11) Uani 1 d . . .
H1 H 0.714(9) 0.694(7) 0.530(7) 0.13(2) Uiso 1 d . . .
C11 C 0.7748(8) 0.5860(5) 0.3929(6) 0.0799(16) Uani 1 d U . .
H11A H 0.7580 0.5026 0.3588 0.096 Uiso 1 calc R . .
H11B H 0.8844 0.6031 0.4500 0.096 Uiso 1 calc R . .
C12 C 0.7540(12) 0.6566(9) 0.2944(7) 0.132(3) Uani 1 d U . .
H12A H 0.8284 0.6391 0.2539 0.197 Uiso 1 calc R . .
H12B H 0.7730 0.7395 0.3274 0.197 Uiso 1 calc R . .
H12C H 0.6467 0.6387 0.2360 0.197 Uiso 1 calc R . .
O2 O 0.4255(4) 0.6595(2) 0.5458(3) 0.0573(7) Uani 1 d D . .
C21 C 0.3874(12) 0.7392(8) 0.4527(9) 0.065(3) Uani 0.519(10) d PDU A 1
H21A H 0.3834 0.6990 0.3739 0.078 Uiso 0.519(10) calc PR A 1
H21B H 0.4673 0.8083 0.4769 0.078 Uiso 0.519(10) calc PR A 1
C22 C 0.2238(19) 0.776(2) 0.444(2) 0.078(4) Uani 0.519(10) d PDU A 1
H22A H 0.1922 0.8293 0.3824 0.117 Uiso 0.519(10) calc PR A 1
H22B H 0.2300 0.8162 0.5222 0.117 Uiso 0.519(10) calc PR A 1
H22C H 0.1465 0.7071 0.4205 0.117 Uiso 0.519(10) calc PR A 1
O3 O 0.6360(4) 0.5557(3) 0.6832(3) 0.0561(7) Uani 1 d D . .
C31 C 0.6921(14) 0.4821(10) 0.7808(10) 0.078(3) Uani 0.507(10) d PDU B 1
H31A H 0.6443 0.4004 0.7511 0.094 Uiso 0.507(10) calc PR B 1
H31B H 0.6618 0.5103 0.8503 0.094 Uiso 0.507(10) calc PR B 1
C32 C 0.8723(17) 0.489(2) 0.821(2) 0.094(5) Uani 0.507(10) d PDU B 1
H32A H 0.9113 0.4399 0.8848 0.141 Uiso 0.507(10) calc PR B 1
H32B H 0.9187 0.5697 0.8511 0.141 Uiso 0.507(10) calc PR B 1
H32C H 0.9013 0.4609 0.7514 0.141 Uiso 0.507(10) calc PR B 1
O4 O 0.7352(4) 0.7833(3) 0.6437(3) 0.0683(9) Uani 1 d D . .
C41 C 0.877(2) 0.8651(15) 0.6997(12) 0.092(4) Uani 0.57(2) d PDU C 1
H41A H 0.9599 0.8270 0.7564 0.110 Uiso 0.57(2) calc PR C 1
H41B H 0.8555 0.9334 0.7460 0.110 Uiso 0.57(2) calc PR C 1
C42 C 0.933(2) 0.9047(15) 0.6006(15) 0.081(4) Uani 0.57(2) d PDU C 1
H42A H 1.0264 0.9620 0.6374 0.121 Uiso 0.57(2) calc PR C 1
H42B H 0.8498 0.9402 0.5434 0.121 Uiso 0.57(2) calc PR C 1
H42C H 0.9593 0.8373 0.5577 0.121 Uiso 0.57(2) calc PR C 1
O5 O 0.4385(6) 0.6707(4) 0.7986(4) 0.0887(12) Uani 1 d D . .
C51 C 0.320(2) 0.7131(15) 0.8431(16) 0.126(4) Uani 0.570(13) d PDU D 1
H51A H 0.2162 0.6988 0.7779 0.152 Uiso 0.570(13) calc PR D 1
H51B H 0.3454 0.7980 0.8705 0.152 Uiso 0.570(13) calc PR D 1
C52 C 0.319(3) 0.6490(19) 0.9476(17) 0.142(5) Uani 0.570(13) d PDU D 1
H52A H 0.2355 0.6728 0.9758 0.213 Uiso 0.570(13) calc PR D 1
H52B H 0.4204 0.6679 1.0139 0.213 Uiso 0.570(13) calc PR D 1
H52C H 0.3005 0.5648 0.9209 0.213 Uiso 0.570(13) calc PR D 1
O6 O 0.7544(5) 0.7540(3) 0.8744(3) 0.0837(11) Uani 1 d D . .
C61 C 0.780(2) 0.7589(16) 1.0013(10) 0.102(4) Uani 0.494(17) d PDU E 1
H61A H 0.7921 0.6801 1.0258 0.122 Uiso 0.494(17) calc PR E 1
H61B H 0.6882 0.7865 1.0177 0.122 Uiso 0.494(17) calc PR E 1
C62 C 0.927(2) 0.842(2) 1.0739(16) 0.119(5) Uani 0.494(17) d PDU E 1
H62A H 0.9459 0.8440 1.1605 0.179 Uiso 0.494(17) calc PR E 1
H62B H 0.9130 0.9203 1.0512 0.179 Uiso 0.494(17) calc PR E 1
H62C H 1.0171 0.8147 1.0566 0.179 Uiso 0.494(17) calc PR E 1
O7 O 0.5047(5) 0.8734(3) 0.7185(4) 0.0808(11) Uani 1 d D . .
C71 C 0.510(2) 0.9898(9) 0.6916(13) 0.104(4) Uani 0.58(2) d PDU F 1
H71A H 0.4182 0.9981 0.6200 0.124 Uiso 0.58(2) calc PR F 1
H71B H 0.6065 1.0103 0.6735 0.124 Uiso 0.58(2) calc PR F 1
C72 C 0.511(3) 1.0708(17) 0.802(2) 0.142(6) Uani 0.58(2) d PDU F 1
H72A H 0.5164 1.1519 0.7862 0.214 Uiso 0.58(2) calc PR F 1
H72B H 0.6023 1.0615 0.8728 0.214 Uiso 0.58(2) calc PR F 1
H72C H 0.4148 1.0508 0.8186 0.214 Uiso 0.58(2) calc PR F 1
C21' C 0.2594(12) 0.6906(9) 0.5032(11) 0.067(3) Uani 0.481(10) d PDU A 2
H21C H 0.2311 0.7207 0.5731 0.080 Uiso 0.481(10) calc PR A 2
H21D H 0.1850 0.6210 0.4584 0.080 Uiso 0.481(10) calc PR A 2
C22' C 0.253(3) 0.786(2) 0.419(2) 0.083(5) Uani 0.481(10) d PDU A 2
H22D H 0.1469 0.8087 0.3892 0.125 Uiso 0.481(10) calc PR A 2
H22E H 0.2813 0.7550 0.3502 0.125 Uiso 0.481(10) calc PR A 2
H22F H 0.3273 0.8541 0.4644 0.125 Uiso 0.481(10) calc PR A 2
C31' C 0.8010(13) 0.5322(11) 0.7229(11) 0.086(3) Uani 0.493(10) d PDU B 2
H31C H 0.8721 0.6059 0.7433 0.103 Uiso 0.493(10) calc PR B 2
H31D H 0.8207 0.4819 0.6583 0.103 Uiso 0.493(10) calc PR B 2
C32' C 0.827(2) 0.469(2) 0.836(2) 0.103(6) Uani 0.493(10) d PDU B 2
H32D H 0.9355 0.4501 0.8664 0.154 Uiso 0.493(10) calc PR B 2
H32E H 0.7547 0.3974 0.8150 0.154 Uiso 0.493(10) calc PR B 2
H32F H 0.8085 0.5205 0.8996 0.154 Uiso 0.493(10) calc PR B 2
C41' C 0.817(2) 0.8965(11) 0.656(2) 0.083(4) Uani 0.43(2) d PDU C 2
H41C H 0.8349 0.9390 0.7367 0.099 Uiso 0.43(2) calc PR C 2
H41D H 0.7526 0.9414 0.5942 0.099 Uiso 0.43(2) calc PR C 2
C42' C 0.974(2) 0.886(2) 0.639(3) 0.094(6) Uani 0.43(2) d PDU C 2
H42D H 1.0295 0.9646 0.6491 0.141 Uiso 0.43(2) calc PR C 2
H42E H 0.9566 0.8465 0.5581 0.141 Uiso 0.43(2) calc PR C 2
H42F H 1.0381 0.8419 0.7001 0.141 Uiso 0.43(2) calc PR C 2
C51' C 0.417(2) 0.674(2) 0.9135(15) 0.130(5) Uani 0.430(13) d PDU D 2
H51C H 0.4918 0.7362 0.9732 0.156 Uiso 0.430(13) calc PR D 2
H51D H 0.4344 0.5987 0.9448 0.156 Uiso 0.430(13) calc PR D 2
C52' C 0.250(3) 0.699(3) 0.894(3) 0.146(6) Uani 0.430(13) d PDU D 2
H52D H 0.2316 0.7011 0.9706 0.218 Uiso 0.430(13) calc PR D 2
H52E H 0.1768 0.6380 0.8341 0.218 Uiso 0.430(13) calc PR D 2
H52F H 0.2345 0.7749 0.8644 0.218 Uiso 0.430(13) calc PR D 2
C61' C 0.867(3) 0.7650(19) 0.9958(13) 0.129(5) Uani 0.506(17) d PDU E 2
H61C H 0.9748 0.7732 0.9951 0.155 Uiso 0.506(17) calc PR E 2
H61D H 0.8520 0.6954 1.0344 0.155 Uiso 0.506(17) calc PR E 2
C62' C 0.837(3) 0.8766(14) 1.0664(16) 0.116(5) Uani 0.506(17) d PDU E 2
H62D H 0.9061 0.8850 1.1513 0.174 Uiso 0.506(17) calc PR E 2
H62E H 0.7272 0.8693 1.0618 0.174 Uiso 0.506(17) calc PR E 2
H62F H 0.8580 0.9453 1.0303 0.174 Uiso 0.506(17) calc PR E 2
C71' C 0.446(2) 0.9834(14) 0.725(3) 0.126(5) Uani 0.42(2) d PDU F 2
H71C H 0.3614 0.9785 0.7595 0.151 Uiso 0.42(2) calc PR F 2
H71D H 0.4037 1.0077 0.6438 0.151 Uiso 0.42(2) calc PR F 2
C72' C 0.587(3) 1.0723(18) 0.809(3) 0.113(5) Uani 0.42(2) d PDU F 2
H72D H 0.5565 1.1514 0.8073 0.170 Uiso 0.42(2) calc PR F 2
H72E H 0.6759 1.0676 0.7813 0.170 Uiso 0.42(2) calc PR F 2
H72F H 0.6180 1.0537 0.8925 0.170 Uiso 0.42(2) calc PR F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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'
O O 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0420 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.1970 0.6210 '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
O7 Nb1 O6 99.25(19) . . ?
O7 Nb1 O5 89.67(19) . . ?
O6 Nb1 O5 91.51(19) . . ?
O7 Nb1 O4 89.19(16) . . ?
O6 Nb1 O4 87.29(17) . . ?
O5 Nb1 O4 178.19(15) . . ?
O7 Nb1 O3 167.33(15) . . ?
O6 Nb1 O3 92.96(16) . . ?
O5 Nb1 O3 93.42(16) . . ?
O4 Nb1 O3 87.99(14) . . ?
O7 Nb1 O2 93.20(16) . . ?
O6 Nb1 O2 166.54(16) . . ?
O5 Nb1 O2 93.67(17) . . ?
O4 Nb1 O2 87.80(14) . . ?
O3 Nb1 O2 74.35(13) . . ?
O7 Nb1 Mg1 129.97(13) . . ?
O6 Nb1 Mg1 129.38(14) . . ?
O5 Nb1 Mg1 98.83(13) . . ?
O4 Nb1 Mg1 82.98(10) . . ?
O3 Nb1 Mg1 37.38(9) . . ?
O2 Nb1 Mg1 37.42(8) . . ?
O2 Mg1 O2 180.0 . 2_666 ?
O2 Mg1 O3 106.11(13) . 2_666 ?
O2 Mg1 O3 73.89(13) 2_666 2_666 ?
O2 Mg1 O3 73.89(13) . . ?
O2 Mg1 O3 106.11(13) 2_666 . ?
O3 Mg1 O3 180.0 2_666 . ?
O2 Mg1 O1 85.22(14) . . ?
O2 Mg1 O1 94.78(14) 2_666 . ?
O3 Mg1 O1 93.62(15) 2_666 . ?
O3 Mg1 O1 86.38(15) . . ?
O2 Mg1 O1 94.78(14) . 2_666 ?
O2 Mg1 O1 85.22(14) 2_666 2_666 ?
O3 Mg1 O1 86.38(15) 2_666 2_666 ?
O3 Mg1 O1 93.62(15) . 2_666 ?
O1 Mg1 O1 180.0 . 2_666 ?
O2 Mg1 Nb1 142.64(9) . 2_666 ?
O2 Mg1 Nb1 37.36(9) 2_666 2_666 ?
O3 Mg1 Nb1 36.96(9) 2_666 2_666 ?
O3 Mg1 Nb1 143.04(9) . 2_666 ?
O1 Mg1 Nb1 99.60(10) . 2_666 ?
O1 Mg1 Nb1 80.40(10) 2_666 2_666 ?
O2 Mg1 Nb1 37.36(9) . . ?
O2 Mg1 Nb1 142.64(9) 2_666 . ?
O3 Mg1 Nb1 143.04(9) 2_666 . ?
O3 Mg1 Nb1 36.96(9) . . ?
O1 Mg1 Nb1 80.40(10) . . ?
O1 Mg1 Nb1 99.60(10) 2_666 . ?
Nb1 Mg1 Nb1 180.0 2_666 . ?
C11 O1 Mg1 136.2(3) . . ?
O1 C11 C12 114.2(6) . . ?
C21 O2 C21' 63.8(6) . . ?
C21 O2 Nb1 119.0(4) . . ?
C21' O2 Nb1 120.7(5) . . ?
C21 O2 Mg1 116.9(4) . . ?
C21' O2 Mg1 126.6(5) . . ?
Nb1 O2 Mg1 105.22(14) . . ?
O2 C21 C22 105.9(9) . . ?
C31' O3 C31 61.2(7) . . ?
C31' O3 Nb1 119.7(5) . . ?
C31 O3 Nb1 120.6(5) . . ?
C31' O3 Mg1 116.4(5) . . ?
C31 O3 Mg1 127.4(5) . . ?
Nb1 O3 Mg1 105.66(14) . . ?
O3 C31 C32 108.4(11) . . ?
C41' O4 C41 30.5(8) . . ?
C41' O4 Nb1 131.6(7) . . ?
C41 O4 Nb1 128.1(5) . . ?
O4 C41 C42 109.0(11) . . ?
C51' O5 C51 46.5(9) . . ?
C51' O5 Nb1 143.3(10) . . ?
C51 O5 Nb1 140.3(7) . . ?
O5 C51 C52 108.1(12) . . ?
C61 O6 C61' 33.0(9) . . ?
C61 O6 Nb1 138.8(8) . . ?
C61' O6 Nb1 170.7(12) . . ?
O6 C61 C62 109.3(12) . . ?
C71 O7 C71' 33.5(11) . . ?
C71 O7 Nb1 150.0(9) . . ?
C71' O7 Nb1 175.6(15) . . ?
O7 C71 C72 108.0(13) . . ?
O2 C21' C22' 106.9(10) . . ?
O3 C31' C32' 105.7(11) . . ?
O4 C41' C42' 110.6(14) . . ?
O5 C51' C52' 107.8(15) . . ?
O6 C61' C62' 106.5(13) . . ?
O7 C71' C72' 106.6(15) . . ?
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
Nb1 O7 1.887(4) . ?
Nb1 O6 1.895(4) . ?
Nb1 O5 1.903(4) . ?
Nb1 O4 1.995(3) . ?
Nb1 O3 2.044(3) . ?
Nb1 O2 2.058(3) . ?
Nb1 Mg1 3.2727(17) . ?
Mg1 O2 2.061(3) . ?
Mg1 O2 2.061(3) 2_666 ?
Mg1 O3 2.063(3) 2_666 ?
Mg1 O3 2.063(3) . ?
Mg1 O1 2.092(3) . ?
Mg1 O1 2.092(3) 2_666 ?
Mg1 Nb1 3.2727(17) 2_666 ?
O1 C11 1.398(6) . ?
C11 C12 1.433(9) . ?
O2 C21 1.450(9) . ?
O2 C21' 1.480(9) . ?
C21 C22 1.527(13) . ?
O3 C31' 1.444(11) . ?
O3 C31 1.451(10) . ?
C31 C32 1.512(14) . ?
O4 C41' 1.403(11) . ?
O4 C41 1.429(10) . ?
C41 C42 1.499(13) . ?
O5 C51' 1.413(12) . ?
O5 C51 1.420(11) . ?
C51 C52 1.482(14) . ?
O6 C61 1.409(11) . ?
O6 C61' 1.411(13) . ?
C61 C62 1.495(14) . ?
O7 C71 1.393(10) . ?
O7 C71' 1.397(13) . ?
C71 C72 1.504(14) . ?
C21' C22' 1.525(14) . ?
C31' C32' 1.521(14) . ?
C41' C42' 1.496(14) . ?
C51' C52' 1.481(15) . ?
C61' C62' 1.531(14) . ?
C71' C72' 1.530(15) . ?
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
O1 H1 O4 1.19(8) 1.53(8) 2.681(5) 159(6) .
