#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333060
loop_
_publ_author_name
'Liu, Wei'
'Wang, Cai-Feng'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Structural and Magnetic Studies on Cyano-Bridged Rectangular Fe2M2(M =
 Cu, Ni) Clusters
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10058
_journal_page_last               10065
_journal_paper_doi               10.1021/ic061347r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H44 B2 Cu2 Fe2 N24 O8'
_chemical_formula_weight         1345.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.115(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.449(3)
_cell_length_b                   20.996(5)
_cell_length_c                   21.485(5)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.74
_cell_volume                     6417(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17026
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4983
_reflns_number_total             6273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061347rsup2.cif
_cod_data_source_block           51102cm
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4333060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B -0.0841(4) 0.3912(3) 0.5982(3) 0.0602(14) Uani 1 1 d .
H1A H -0.1182 0.4154 0.6261 0.072 Uiso 1 1 d R
C1 C 0.1639(3) 0.3526(2) 0.6273(2) 0.0527(10) Uani 1 1 d .
H1 H 0.2157 0.3326 0.6156 0.063 Uiso 1 1 d R
C2 C 0.1659(3) 0.3875(2) 0.6828(2) 0.0566(11) Uani 1 1 d .
H2 H 0.2171 0.3962 0.7144 0.068 Uiso 1 1 d R
C3 C 0.0745(3) 0.4050(2) 0.6815(2) 0.0543(11) Uani 1 1 d .
H3 H 0.0519 0.4289 0.7120 0.065 Uiso 1 1 d R
C4 C -0.1300(3) 0.2294(2) 0.5444(2) 0.0578(11) Uani 1 1 d .
H4 H -0.1170 0.1943 0.5209 0.069 Uiso 1 1 d R
C5 C -0.2071(4) 0.2351(3) 0.5779(2) 0.0644(12) Uani 1 1 d .
H5 H -0.2505 0.2034 0.5822 0.077 Uiso 1 1 d R
C6 C -0.1987(3) 0.2940(3) 0.6044(2) 0.0626(13) Uani 1 1 d .
H6 H -0.2405 0.3106 0.6285 0.075 Uiso 1 1 d R
C7 C -0.0667(3) 0.4321(2) 0.4404(2) 0.0523(11) Uani 1 1 d .
H7 H -0.0465 0.4239 0.4024 0.063 Uiso 1 1 d R
C8 C -0.1199(3) 0.4851(2) 0.4511(2) 0.0584(11) Uani 1 1 d .
H8 H -0.1425 0.5178 0.4235 0.070 Uiso 1 1 d R
C9 C -0.1325(3) 0.4784(2) 0.5094(2) 0.0493(10) Uani 1 1 d .
H9 H -0.1672 0.5059 0.5303 0.059 Uiso 1 1 d R
C10 C 0.1258(2) 0.34725(17) 0.47601(16) 0.0331(7) Uani 1 1 d .
C11 C -0.0285(3) 0.2800(2) 0.4308(2) 0.0493(10) Uani 1 1 d .
C12 C 0.0859(3) 0.2371(2) 0.53149(18) 0.0419(9) Uani 1 1 d .
C13 C 0.2340(3) 0.1752(2) 0.6898(2) 0.0552(11) Uani 1 1 d .
H13 H 0.2331 0.2119 0.6654 0.066 Uiso 1 1 d R
C14 C 0.2592(3) 0.1815(3) 0.7563(2) 0.0636(12) Uani 1 1 d .
H14 H 0.2734 0.2210 0.7751 0.076 Uiso 1 1 d R
C15 C 0.2599(3) 0.1283(3) 0.7907(2) 0.0605(12) Uani 1 1 d .
H15 H 0.2792 0.1307 0.8343 0.073 Uiso 1 1 d R
C16 C 0.2384(3) 0.0712(3) 0.7631(2) 0.0620(12) Uani 1 1 d .
H16 H 0.2369 0.0347 0.7874 0.074 Uiso 1 1 d R
C17 C 0.2144(3) 0.0675(2) 0.6961(2) 0.0471(9) Uani 1 1 d .
C18 C 0.1857(3) 0.0081(2) 0.6614(2) 0.0553(11) Uani 1 1 d .
C19 C 0.1409(3) -0.0296(2) 0.5554(2) 0.0574(11) Uani 1 1 d .
C20 C 0.1195(3) -0.00158(19) 0.4895(2) 0.0448(9) Uani 1 1 d .
C21 C 0.0907(3) -0.0379(3) 0.4367(2) 0.0622(12) Uani 1 1 d .
H21 H 0.0821 -0.0816 0.4406 0.075 Uiso 1 1 d R
C22 C 0.0728(3) -0.0124(3) 0.3797(2) 0.0639(13) Uani 1 1 d .
H22 H 0.0544 -0.0373 0.3438 0.077 Uiso 1 1 d R
C23 C 0.0832(3) 0.0515(3) 0.3752(2) 0.0605(12) Uani 1 1 d .
H23 H 0.0693 0.0705 0.3356 0.073 Uiso 1 1 d R
C24 C 0.1136(3) 0.0885(2) 0.4293(2) 0.0596(11) Uani 1 1 d .
H24 H 0.1226 0.1321 0.4261 0.072 Uiso 1 1 d R
Cu1 Cu 0.17756(3) 0.10378(3) 0.56823(2) 0.04900(17) Uani 1 1 d .
Fe1 Fe 0.02254(3) 0.31565(2) 0.51187(2) 0.03244(15) Uani 1 1 d .
N1 N 0.0772(2) 0.35097(16) 0.59397(15) 0.0415(7) Uani 1 1 d .
N2 N 0.0220(3) 0.38433(19) 0.62735(17) 0.0565(10) Uani 1 1 d .
N3 N -0.0843(2) 0.28492(18) 0.54939(17) 0.0501(8) Uani 1 1 d .
N4 N -0.1236(3) 0.3250(2) 0.58629(18) 0.0577(10) Uani 1 1 d .
N5 N -0.0490(2) 0.39579(15) 0.49121(15) 0.0400(7) Uani 1 1 d .
N6 N -0.0890(2) 0.42408(17) 0.53490(17) 0.0473(8) Uani 1 1 d .
N7 N -0.0590(3) 0.2568(2) 0.38320(19) 0.0646(11) Uani 1 1 d .
N8 N 0.1207(2) 0.18672(16) 0.54618(17) 0.0476(8) Uani 1 1 d .
N9 N 0.1872(2) 0.36905(16) 0.45526(15) 0.0420(7) Uani 1 1 d .
N10 N 0.1295(2) 0.06062(16) 0.48590(15) 0.0439(8) Uani 1 1 d .
N11 N 0.1694(2) 0.01644(16) 0.59819(16) 0.0457(8) Uani 1 1 d .
N12 N 0.2115(2) 0.12093(16) 0.66225(15) 0.0429(7) Uani 1 1 d .
O1 O 0.1315(2) -0.08570(14) 0.56487(14) 0.0533(7) Uani 1 1 d .
O2 O 0.1822(2) -0.04167(15) 0.69122(16) 0.0619(8) Uani 1 1 d .
O3 O 0.3734(5) 0.2978(4) 0.6722(3) 0.056(2) Uani 0.40 1 d P
H3A H 0.3880 0.2739 0.6434 0.068 Uiso 0.40 1 d PR
H3B H 0.4121 0.3285 0.6790 0.068 Uiso 0.40 1 d PR
O4 O 0.9388(5) 0.5251(3) 0.7034(4) 0.0508(17) Uani 0.40 1 d P
H4D H 0.8877 0.5044 0.7007 0.061 Uiso 0.40 1 d PR
H4B H 0.9437 0.5399 0.6673 0.061 Uiso 0.40 1 d PR
O5 O 1.0000 0.6714(3) 0.7500 0.0669(16) Uani 0.80 2 d SP
H5A H 0.9967 0.6867 0.7862 0.080 Uiso 0.40 1 d PR
H5B H 1.0217 0.6995 0.7279 0.080 Uiso 0.40 1 d PR
O6 O 0.5002(5) 0.6519(4) 0.7809(3) 0.0486(16) Uani 0.40 1 d P
H6D H 0.4866 0.6139 0.7693 0.058 Uiso 0.40 1 d PR
H6C H 0.5177 0.6723 0.7508 0.058 Uiso 0.40 1 d PR
O7 O 0.4822(5) 0.7626(3) 0.7755(3) 0.0471(16) Uani 0.40 1 d P
H7B H 0.4899 0.7755 0.7392 0.057 Uiso 0.40 1 d PR
H7C H 0.4272 0.7723 0.7812 0.057 Uiso 0.40 1 d PR
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N4 B1 N6 108.1(4) . .
N4 B1 N2 107.4(4) . .
N6 B1 N2 106.9(4) . .
N4 B1 H1A 111.4 . .
N6 B1 H1A 111.3 . .
N2 B1 H1A 111.5 . .
N1 C1 C2 110.5(4) . .
N1 C1 H1 124.7 . .
C2 C1 H1 124.8 . .
C3 C2 C1 104.4(4) . .
C3 C2 H2 127.2 . .
C1 C2 H2 128.4 . .
N2 C3 C2 109.1(4) . .
N2 C3 H3 124.8 . .
C2 C3 H3 126.1 . .
N3 C4 C5 107.7(4) . .
N3 C4 H4 126.2 . .
C5 C4 H4 125.9 . .
C6 C5 C4 105.5(4) . .
C6 C5 H5 128.4 . .
C4 C5 H5 126.0 . .
C5 C6 N4 109.2(4) . .
C5 C6 H6 123.8 . .
N4 C6 H6 126.9 . .
N5 C7 C8 110.8(4) . .
N5 C7 H7 125.1 . .
C8 C7 H7 124.1 . .
C9 C8 C7 104.3(5) . .
C9 C8 H8 126.9 . .
C7 C8 H8 128.8 . .
C8 C9 N6 110.0(4) . .
C8 C9 H9 125.1 . .
N6 C9 H9 124.9 . .
N9 C10 Fe1 176.9(4) . .
N7 C11 Fe1 177.9(4) . .
N8 C12 Fe1 175.3(3) . .
N12 C13 C14 122.8(4) . .
N12 C13 H13 119.4 . .
C14 C13 H13 117.8 . .
C15 C14 C13 117.1(5) . .
C15 C14 H14 121.6 . .
C13 C14 H14 121.3 . .
C14 C15 C16 121.2(5) . .
C14 C15 H15 118.9 . .
C16 C15 H15 119.8 . .
C15 C16 C17 119.4(5) . .
C15 C16 H16 120.7 . .
C17 C16 H16 119.9 . .
N12 C17 C16 119.0(4) . .
N12 C17 C18 117.2(4) . .
C16 C17 C18 123.7(4) . .
O2 C18 N11 128.2(4) . .
O2 C18 C17 119.3(4) . .
N11 C18 C17 112.5(4) . .
O1 C19 N11 128.0(4) . .
O1 C19 C20 121.7(4) . .
N11 C19 C20 110.2(4) . .
N10 C20 C21 121.7(4) . .
N10 C20 C19 115.7(4) . .
C21 C20 C19 122.7(4) . .
C22 C21 C20 121.5(5) . .
C22 C21 H21 118.4 . .
C20 C21 H21 120.0 . .
C21 C22 C23 117.6(5) . .
C21 C22 H22 121.4 . .
C23 C22 H22 121.0 . .
C22 C23 C24 120.7(5) . .
C22 C23 H23 118.8 . .
C24 C23 H23 120.5 . .
N10 C24 C23 119.5(5) . .
N10 C24 H24 119.8 . .
C23 C24 H24 120.8 . .
N8 Cu1 N11 150.68(14) . .
N8 Cu1 N10 97.13(14) . .
N11 Cu1 N10 80.48(14) . .
N8 Cu1 N12 95.83(14) . .
N11 Cu1 N12 81.74(14) . .
N10 Cu1 N12 161.48(14) . .
N8 Cu1 N9 93.81(13) . 7_556
N11 Cu1 N9 115.51(14) . 7_556
N10 Cu1 N9 95.72(13) . 7_556
N12 Cu1 N9 96.57(13) . 7_556
C12 Fe1 C10 90.63(16) . .
C12 Fe1 C11 87.47(17) . .
C10 Fe1 C11 88.43(16) . .
C12 Fe1 N1 91.52(15) . .
C10 Fe1 N1 90.68(14) . .
C11 Fe1 N1 178.65(16) . .
C12 Fe1 N3 90.38(16) . .
C10 Fe1 N3 178.81(16) . .
C11 Fe1 N3 92.26(17) . .
N1 Fe1 N3 88.66(14) . .
C12 Fe1 N5 177.49(14) . .
C10 Fe1 N5 91.62(14) . .
C11 Fe1 N5 91.48(16) . .
N1 Fe1 N5 89.56(14) . .
N3 Fe1 N5 87.38(14) . .
C1 N1 N2 106.7(3) . .
C1 N1 Fe1 133.8(3) . .
N2 N1 Fe1 119.5(2) . .
C3 N2 N1 109.2(4) . .
C3 N2 B1 133.1(4) . .
N1 N2 B1 117.7(4) . .
C4 N3 N4 109.8(3) . .
C4 N3 Fe1 131.7(3) . .
N4 N3 Fe1 118.5(3) . .
N3 N4 C6 107.7(4) . .
N3 N4 B1 119.3(4) . .
C6 N4 B1 132.9(4) . .
C7 N5 N6 106.4(3) . .
C7 N5 Fe1 133.8(3) . .
N6 N5 Fe1 119.8(3) . .
N5 N6 C9 108.4(3) . .
N5 N6 B1 118.3(4) . .
C9 N6 B1 133.2(4) . .
C12 N8 Cu1 178.7(3) . .
C10 N9 Cu1 167.0(3) . 7_556
C20 N10 C24 119.0(4) . .
C20 N10 Cu1 115.0(3) . .
C24 N10 Cu1 125.8(3) . .
C19 N11 C18 124.9(4) . .
C19 N11 Cu1 118.6(3) . .
C18 N11 Cu1 116.3(3) . .
C13 N12 C17 120.5(4) . .
C13 N12 Cu1 127.5(3) . .
C17 N12 Cu1 111.9(3) . .
H3A O3 H3B 109.5 . .
H4D O4 H4B 109.5 . .
H5A O5 H5B 109.5 . .
O6 O6 H6D 75.3 2_656 .
H6D O6 H6C 109.5 . .
O7 O7 H7C 130.2 2_656 .
H7B O7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N4 1.508(7) .
B1 N6 1.515(7) .
B1 N2 1.558(7) .
B1 H1A 0.9800 .
C1 N1 1.330(5) .
C1 C2 1.395(6) .
C1 H1 0.9305 .
C2 C3 1.367(7) .
C2 H2 0.9301 .
C3 N2 1.345(6) .
C3 H3 0.9290 .
C4 N3 1.335(6) .
C4 C5 1.433(6) .
C4 H4 0.9309 .
C5 C6 1.358(7) .
C5 H5 0.9301 .
C6 N4 1.378(6) .
C6 H6 0.9296 .
C7 N5 1.320(6) .
C7 C8 1.395(7) .
C7 H7 0.9300 .
C8 C9 1.304(6) .
C8 H8 0.9282 .
C9 N6 1.369(6) .
C9 H9 0.9303 .
C10 N9 1.156(4) .
C10 Fe1 1.914(3) .
C11 N7 1.148(6) .
C11 Fe1 1.921(5) .
C12 N8 1.190(5) .
C12 Fe1 1.897(4) .
C13 N12 1.298(5) .
C13 C14 1.416(7) .
C13 H13 0.9309 .
C14 C15 1.339(7) .
C14 H14 0.9295 .
C15 C16 1.349(7) .
C15 H15 0.9306 .
C16 C17 1.421(6) .
C16 H16 0.9297 .
C17 N12 1.334(5) .
C17 C18 1.475(6) .
C18 O2 1.231(6) .
C18 N11 1.349(6) .
C19 O1 1.206(6) .
C19 N11 1.348(6) .
C19 C20 1.516(6) .
C20 N10 1.318(5) .
C20 C21 1.369(6) .
C21 C22 1.321(7) .
C21 H21 0.9317 .
C22 C23 1.355(7) .
C22 H22 0.9311 .
C23 C24 1.403(7) .
C23 H23 0.9292 .
C24 N10 1.332(5) .
C24 H24 0.9289 .
Cu1 N8 1.948(4) .
Cu1 N11 1.954(3) .
Cu1 N10 2.000(3) .
Cu1 N12 2.025(3) .
Cu1 N9 2.178(3) 7_556
Fe1 N1 1.948(3) .
Fe1 N3 1.971(3) .
Fe1 N5 1.984(3) .
N1 N2 1.358(5) .
N3 N4 1.348(5) .
N5 N6 1.326(4) .
N9 Cu1 2.178(3) 7_556
O3 H3A 0.8499 .
O3 H3B 0.8500 .
O4 H4D 0.8500 .
O4 H4B 0.8501 .
O5 H5A 0.8501 .
O5 H5B 0.8500 .
O6 O6 1.328(13) 2_656
O6 H6D 0.8499 .
O6 H6C 0.8499 .
O7 O7 1.289(14) 2_656
O7 H7B 0.8500 .
O7 H7C 0.8500 .
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
O6 H6C O7 0.85 1.98 2.654(10) 135.5 2_656
