#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304372.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_4304372
loop_
_publ_author_name
'José Ruiz'
'María Dolores Villa'
'Natalia Cutillas'
'Concepción de Haro'
'Delia Bautista'
'Virtudes Moreno'
'Laura Valencia'
_publ_section_title
;
Palladium(II) and Platinum(II) Organometallic Complexes with
4,7-dihydro-5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidine. Antitumor
Activity of the Platinum Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4490
_journal_page_last               4505
_journal_paper_doi               10.1021/ic701873b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H33 Cl N5 O5 P Pd'
_chemical_formula_weight         752.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.764(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7034(5)
_cell_length_b                   36.114(2)
_cell_length_c                   9.5959(6)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      7.03
_cell_volume                     3291.0(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω-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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5783
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7656
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    'H0 free, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0264
_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)+(0.0381P)²+5.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                4959
_reflns_number_total             5150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701873b-file001_1.cif
_cod_data_source_block           md64a
_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:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3291.0(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4304372
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.37992(3) 0.107268(6) 0.54912(3) 0.01967(7) Uani 1 1 d . . .
P2 P 0.26455(9) 0.16151(2) 0.49554(13) 0.01900(19) Uani 1 1 d . . .
N1 N 0.0162(3) 0.04583(9) 0.1608(5) 0.0300(7) Uani 1 1 d . . .
N3 N 0.1903(3) 0.07540(8) 0.4005(5) 0.0224(7) Uani 1 1 d . . .
N4 N 0.0965(3) 0.06698(9) 0.5640(5) 0.0272(7) Uani 1 1 d . . .
H0 H 0.155(4) 0.0793(12) 0.650(6) 0.023(11) Uiso 1 1 d . . .
N5 N 0.5036(3) 0.05810(8) 0.6211(5) 0.0267(7) Uani 1 1 d . . .
N8 N -0.0084(3) 0.04578(8) 0.2848(4) 0.0246(7) Uani 1 1 d . . .
O1 O -0.2190(3) 0.01489(8) 0.1329(4) 0.0373(7) Uani 1 1 d . . .
C2 C 0.1349(4) 0.06380(10) 0.2366(5) 0.0275(8) Uani 1 1 d . . .
H2 H 0.1799 0.0685 0.1820 0.033 Uiso 1 1 calc R . .
C3A C 0.0968(4) 0.06362(9) 0.4267(5) 0.0234(8) Uani 1 1 d . . .
C5 C -0.0156(4) 0.05293(10) 0.5599(6) 0.0313(9) Uani 1 1 d . . .
C6 C -0.1232(4) 0.03593(11) 0.4177(6) 0.0317(9) Uani 1 1 d . . .
H6 H -0.1996 0.0272 0.4181 0.038 Uiso 1 1 calc R . .
C7 C -0.1290(4) 0.03028(10) 0.2666(6) 0.0285(9) Uani 1 1 d . . .
C8 C -0.0091(5) 0.05883(13) 0.7188(6) 0.0428(11) Uani 1 1 d . . .
H8A H 0.0128 0.0848 0.7538 0.051 Uiso 1 1 calc R . .
H8B H 0.0644 0.0430 0.8112 0.051 Uiso 1 1 calc R . .
H8C H -0.1002 0.0525 0.6956 0.051 Uiso 1 1 calc R . .
C11 C 0.5698(4) 0.13137(10) 0.6715(5) 0.0239(8) Uani 1 1 d D . .
C12 C 0.6794(4) 0.10627(10) 0.7733(5) 0.0247(8) Uani 1 1 d D . .
C13 C 0.8193(4) 0.11707(12) 0.8583(5) 0.0315(9) Uani 1 1 d D . .
H13 H 0.8924 0.0995 0.9251 0.038 Uiso 1 1 calc R . .
C14 C 0.8526(4) 0.15292(12) 0.8466(6) 0.0308(9) Uani 1 1 d D . .
H14 H 0.9483 0.1603 0.9078 0.037 Uiso 1 1 calc R . .
C15 C 0.7462(4) 0.17808(12) 0.7454(6) 0.0314(9) Uani 1 1 d D . .
H15 H 0.7688 0.2028 0.7361 0.038 Uiso 1 1 calc R . .
C16 C 0.6056(4) 0.16731(10) 0.6568(5) 0.0264(8) Uani 1 1 d D . .
H16 H 0.5332 0.1847 0.5855 0.032 Uiso 1 1 calc R . .
C17 C 0.6396(4) 0.06758(11) 0.7860(6) 0.0290(9) Uani 1 1 d . . .
H17A H 0.7136 0.0500 0.8088 0.035 Uiso 1 1 calc R . .
H17B H 0.6299 0.0659 0.8817 0.035 Uiso 1 1 calc R . .
C18 C 0.4470(5) 0.02464(11) 0.6503(7) 0.0434(12) Uani 1 1 d . . .
H18A H 0.4229 0.0306 0.7299 0.052 Uiso 1 1 calc R . .
H18B H 0.5182 0.0050 0.6995 0.052 Uiso 1 1 calc R . .
H18C H 0.3625 0.0162 0.5408 0.052 Uiso 1 1 calc R . .
C19 C 0.5274(5) 0.04969(12) 0.4895(6) 0.0404(11) Uani 1 1 d . . .
H19A H 0.5725 0.0709 0.4765 0.049 Uiso 1 1 calc R . .
H19B H 0.4369 0.0446 0.3797 0.049 Uiso 1 1 calc R . .
H19C H 0.5885 0.0279 0.5249 0.049 Uiso 1 1 calc R . .
C21 C 0.3485(3) 0.19473(9) 0.6732(5) 0.0227(8) Uani 1 1 d D . .
C22 C 0.3127(4) 0.23227(10) 0.6487(6) 0.0283(9) Uani 1 1 d D . .
H22 H 0.2500 0.2419 0.5359 0.034 Uiso 1 1 calc R . .
C23 C 0.3690(4) 0.25518(11) 0.7893(6) 0.0337(10) Uani 1 1 d D . .
H23 H 0.3436 0.2806 0.7731 0.040 Uiso 1 1 calc R . .
C24 C 0.4622(4) 0.24144(11) 0.9538(6) 0.0328(9) Uani 1 1 d D . .
H24 H 0.5005 0.2576 1.0495 0.039 Uiso 1 1 calc R . .
C25 C 0.4997(4) 0.20489(12) 0.9800(6) 0.0327(10) Uani 1 1 d D . .
H25 H 0.5642 0.1957 1.0933 0.039 Uiso 1 1 calc R . .
C26 C 0.4428(4) 0.18113(12) 0.8395(6) 0.0281(10) Uani 1 1 d D . .
H26 H 0.4683 0.1557 0.8571 0.034 Uiso 1 1 calc R . .
C31 C 0.0902(3) 0.15601(9) 0.4492(5) 0.0198(7) Uani 1 1 d D . .
C32 C 0.0688(4) 0.16127(10) 0.5753(5) 0.0261(8) Uani 1 1 d D . .
H32 H 0.1441 0.1696 0.6861 0.031 Uiso 1 1 calc R . .
C33 C -0.0631(4) 0.15434(11) 0.5401(6) 0.0311(9) Uani 1 1 d D . .
H33 H -0.0779 0.1582 0.6264 0.037 Uiso 1 1 calc R . .
C34 C -0.1724(4) 0.14176(11) 0.3790(6) 0.0340(10) Uani 1 1 d D . .
H34 H -0.2618 0.1368 0.3555 0.041 Uiso 1 1 calc R . .
C35 C -0.1525(4) 0.13650(11) 0.2540(6) 0.0306(9) Uani 1 1 d D . .
H35 H -0.2283 0.1280 0.1438 0.037 Uiso 1 1 calc R . .
C36 C -0.0217(4) 0.14347(10) 0.2865(5) 0.0241(8) Uani 1 1 d D . .
H36 H -0.0085 0.1397 0.1988 0.029 Uiso 1 1 calc R . .
C41 C 0.2262(4) 0.18434(10) 0.3032(5) 0.0248(8) Uani 1 1 d D . .
C42 C 0.1276(4) 0.21324(10) 0.2223(5) 0.0278(8) Uani 1 1 d D . .
H42 H 0.0804 0.2219 0.2697 0.033 Uiso 1 1 calc R . .
C43 C 0.0994(5) 0.22901(11) 0.0745(6) 0.0349(10) Uani 1 1 d D . .
H43 H 0.0337 0.2488 0.0213 0.042 Uiso 1 1 calc R . .
C44 C 0.1665(5) 0.21615(13) 0.0026(6) 0.0430(11) Uani 1 1 d D . .
H44 H 0.1468 0.2271 -0.0993 0.052 Uiso 1 1 calc R . .
C45 C 0.2614(5) 0.18749(15) 0.0801(7) 0.0433(12) Uani 1 1 d D . .
H45 H 0.3067 0.1786 0.0307 0.052 Uiso 1 1 calc R . .
C46 C 0.2919(5) 0.17148(13) 0.2299(6) 0.0316(10) Uani 1 1 d D . .
H46 H 0.3576 0.1517 0.2823 0.038 Uiso 1 1 calc R . .
Cl Cl 0.39960(12) 0.08793(3) 0.02347(15) 0.0396(3) Uani 1 1 d D . .
O2 O 0.4728(7) 0.11787(18) 0.1485(9) 0.0611(8) Uiso 0.658(5) 1 d PD A 1
O3 O 0.2959(7) 0.10716(18) -0.1353(9) 0.0611(8) Uiso 0.658(5) 1 d PD A 1
O4 O 0.3253(7) 0.06481(19) 0.0658(9) 0.0611(8) Uiso 0.658(5) 1 d PD A 1
O5 O 0.5103(6) 0.06467(16) 0.0483(8) 0.0611(8) Uiso 0.658(5) 1 d PD A 1
O2' O 0.5078(14) 0.1128(3) 0.1205(19) 0.0611(8) Uiso 0.342(5) 1 d P A 2
O3' O 0.3344(14) 0.0984(4) -0.1462(18) 0.0611(8) Uiso 0.342(5) 1 d P A 2
O4' O 0.3173(13) 0.0833(4) 0.0914(17) 0.0611(8) Uiso 0.342(5) 1 d P A 2
O5' O 0.4147(12) 0.0542(3) -0.0341(17) 0.0611(8) Uiso 0.342(5) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C11 Pd1 N5 82.05(13) . . ?
C11 Pd1 N3 170.22(13) . . ?
N5 Pd1 N3 90.64(13) . . ?
C11 Pd1 P2 93.85(10) . . ?
N5 Pd1 P2 174.91(10) . . ?
N3 Pd1 P2 93.76(8) . . ?
C41 P2 C31 102.93(17) . . ?
C41 P2 C21 109.11(17) . . ?
C31 P2 C21 102.30(16) . . ?
C41 P2 Pd1 112.53(12) . . ?
C31 P2 Pd1 113.23(11) . . ?
C21 P2 Pd1 115.57(12) . . ?
C2 N1 N8 102.2(3) . . ?
C3A N3 C2 103.3(3) . . ?
C3A N3 Pd1 134.0(3) . . ?
C2 N3 Pd1 122.6(3) . . ?
C3A N4 C5 119.4(3) . . ?
C19 N5 C18 108.8(3) . . ?
C19 N5 C17 109.8(3) . . ?
C18 N5 C17 107.8(3) . . ?
C19 N5 Pd1 109.0(3) . . ?
C18 N5 Pd1 116.5(2) . . ?
C17 N5 Pd1 104.7(2) . . ?
C3A N8 N1 110.0(3) . . ?
C3A N8 C7 124.3(4) . . ?
N1 N8 C7 125.7(3) . . ?
N1 C2 N3 115.3(4) . . ?
N4 C3A N3 129.8(4) . . ?
N4 C3A N8 121.0(3) . . ?
N3 C3A N8 109.2(4) . . ?
C6 C5 N4 120.3(4) . . ?
C6 C5 C8 123.9(4) . . ?
N4 C5 C8 115.8(4) . . ?
C5 C6 C7 123.8(4) . . ?
O1 C7 C6 129.4(4) . . ?
O1 C7 N8 119.3(4) . . ?
C6 C7 N8 111.3(3) . . ?
C16 C11 C12 117.8(3) . . ?
C16 C11 Pd1 129.8(3) . . ?
C12 C11 Pd1 112.2(3) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 C17 121.9(3) . . ?
C11 C12 C17 117.3(3) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C15 119.7(4) . . ?
C14 C15 C16 120.2(4) . . ?
C15 C16 C11 121.0(4) . . ?
N5 C17 C12 108.5(3) . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 P2 118.0(3) . . ?
C22 C21 P2 122.3(3) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 120.6(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 119.7(4) . . ?
C21 C26 C25 120.0(4) . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 P2 121.3(3) . . ?
C36 C31 P2 119.3(3) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 119.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C34 C35 C36 120.5(4) . . ?
C35 C36 C31 119.7(4) . . ?
C46 C41 C42 119.1(4) . . ?
C46 C41 P2 118.7(3) . . ?
C42 C41 P2 122.1(3) . . ?
C43 C42 C41 120.0(4) . . ?
C42 C43 C44 120.5(4) . . ?
C45 C44 C43 119.6(4) . . ?
C44 C45 C46 120.7(5) . . ?
C45 C46 C41 120.1(4) . . ?
O2' Cl O3' 105.9(8) . . ?
O2' Cl O5' 124.0(7) . . ?
O3' Cl O5' 83.3(8) . . ?
O2' Cl O4 131.5(7) . . ?
O3' Cl O4 119.0(6) . . ?
O5' Cl O4 80.8(5) . . ?
O2' Cl O5 83.5(6) . . ?
O3' Cl O5 100.2(6) . . ?
O5' Cl O5 41.0(5) . . ?
O4 Cl O5 104.5(4) . . ?
O2' Cl O3 105.7(6) . . ?
O3' Cl O3 24.6(5) . . ?
O5' Cl O3 103.0(6) . . ?
O4 Cl O3 107.7(4) . . ?
O5 Cl O3 124.8(4) . . ?
O2' Cl O4' 111.1(8) . . ?
O3' Cl O4' 120.2(7) . . ?
O5' Cl O4' 110.4(7) . . ?
O4 Cl O4' 29.6(5) . . ?
O5 Cl O4' 128.8(6) . . ?
O3 Cl O4' 99.1(6) . . ?
O2' Cl O2 25.5(5) . . ?
O3' Cl O2 114.7(6) . . ?
O5' Cl O2 145.4(6) . . ?
O4 Cl O2 111.2(4) . . ?
O5 Cl O2 104.8(4) . . ?
O3 Cl O2 103.7(4) . . ?
O4' Cl O2 86.6(6) . . ?
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
Pd1 C11 2.006(3) . ?
Pd1 N5 2.135(3) . ?
Pd1 N3 2.141(3) . ?
Pd1 P2 2.2614(9) . ?
P2 C41 1.822(4) . ?
P2 C31 1.828(4) . ?
P2 C21 1.831(4) . ?
N1 C2 1.304(5) . ?
N1 N8 1.378(5) . ?
N3 C3A 1.328(5) . ?
N3 C2 1.371(5) . ?
N4 C3A 1.326(5) . ?
N4 C5 1.386(5) . ?
N5 C19 1.474(6) . ?
N5 C18 1.481(5) . ?
N5 C17 1.487(5) . ?
N8 C3A 1.351(5) . ?
N8 C7 1.431(5) . ?
O1 C7 1.218(5) . ?
C5 C6 1.348(6) . ?
C5 C8 1.497(7) . ?
C6 C7 1.425(6) . ?
C11 C16 1.396(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.501(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.380(6) . ?
C15 C16 1.395(5) . ?
C21 C26 1.396(6) . ?
C21 C22 1.398(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.384(6) . ?
C24 C25 1.367(6) . ?
C25 C26 1.396(6) . ?
C31 C32 1.384(6) . ?
C31 C36 1.403(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.386(6) . ?
C34 C35 1.361(6) . ?
C35 C36 1.395(5) . ?
C41 C46 1.390(6) . ?
C41 C42 1.406(5) . ?
C42 C43 1.377(6) . ?
C43 C44 1.394(7) . ?
C44 C45 1.376(7) . ?
C45 C46 1.389(7) . ?
Cl O2' 1.379(12) . ?
Cl O3' 1.387(14) . ?
Cl O5' 1.392(12) . ?
Cl O4 1.425(6) . ?
Cl O5 1.442(6) . ?
Cl O3 1.454(7) . ?
Cl O4' 1.455(13) . ?
Cl O2 1.463(6) . ?
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
C19 H19C O1 0.98 2.41 3.372(5) 166.6 2_655
