#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515514.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_1515514
loop_
_publ_author_name
'Serpell, Christopher J.'
'Cookson, James'
'Thompson, Amber L.'
'Beer, Paul D.'
_publ_section_title
;
 A dual-functional tetrakis-imidazolium macrocycle for supramolecular
 assembly
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              494
_journal_paper_doi               10.1039/c0sc00511h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety
'C40 H36 N8, 2(C3 H7 N O), F6 P, Au Cl2, 2(Cl)'
_chemical_formula_sum            'C46 H50 Au Cl4 F6 N10 O2 P'
_chemical_formula_weight         1258.71
_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
_audit_creation_date             08-12-15
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 106.8314(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.1635(6)
_cell_length_b                   12.0970(2)
_cell_length_c                   12.7837(2)
_cell_measurement_reflns_used    5998
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     5056.87(15)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62641
_diffrn_reflns_theta_full        26.906
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         5.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9639
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001336
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² +20.02P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0914
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0914
_reflns_limit_h_max              42
_reflns_limit_h_min              -44
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4648
_reflns_number_total             5738
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.50
_oxford_diffrn_Wilson_scale      67.29
_oxford_refine_ls_r_factor_ref   0.0508
_oxford_refine_ls_scale          0.12664(4)
_oxford_reflns_number_all        5737
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 004CJS08
_cod_data_source_file            c0sc00511h.txt
_cod_data_source_block           1.AuCl2.2Cl.PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z 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      'C 1 2/c 1 '
_cod_original_formula_sum        'C46 H50 Au1 Cl4 F6 N10 O2 P1'
_cod_database_code               1515514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.7500 0.2500 0.5000 0.0488 1.0000 Uani S .
Cl2 Cl 0.70014(3) 0.29345(13) 0.57822(10) 0.0686 1.0000 Uani . .
Cl3 Cl 0.66712(2) 0.70366(6) 0.55630(6) 0.0291 1.0000 Uani . .
P4 P 0.5000 -0.00744(11) 0.2500 0.0353 1.0000 Uani S T
F5 F 0.5000 -0.1392(3) 0.2500 0.0632 1.0000 Uani S T
F6 F 0.45185(6) -0.0090(2) 0.23701(19) 0.0554 1.0000 Uani . .
F7 F 0.50877(7) -0.0080(3) 0.37883(18) 0.0649 1.0000 Uani . .
F8 F 0.5000 0.1230(3) 0.2500 0.0900 1.0000 Uani S T
O9 O 0.42111(10) 0.3069(3) 0.2237(2) 0.0636 1.0000 Uani . .
C10 C 0.42533(17) 0.2869(5) 0.3235(5) 0.0720 1.0000 Uani . .
N11 N 0.45158(12) 0.3372(4) 0.4024(4) 0.0680 1.0000 Uani . .
C12 C 0.47744(14) 0.4222(4) 0.3716(4) 0.0660 1.0000 Uani . .
C13 C 0.45285(17) 0.3231(6) 0.5164(4) 0.0799 1.0000 Uani . .
N14 N 0.62617(7) 0.0355(2) 0.4443(2) 0.0270 1.0000 Uani . .
C15 C 0.62284(10) -0.0353(3) 0.5269(3) 0.0324 1.0000 Uani . .
C16 C 0.59584(10) 0.0118(3) 0.5723(3) 0.0329 1.0000 Uani . .
N17 N 0.58297(7) 0.1093(2) 0.5181(2) 0.0282 1.0000 Uani . .
C18 C 0.60138(9) 0.1221(3) 0.4408(3) 0.0298 1.0000 Uani . .
C19 C 0.55454(9) 0.1913(3) 0.5421(3) 0.0319 1.0000 Uani . .
C20 C 0.57822(9) 0.2863(3) 0.6085(3) 0.0297 1.0000 Uani . .
C21 C 0.59419(9) 0.3695(3) 0.5568(3) 0.0312 1.0000 Uani . .
C22 C 0.61862(10) 0.4520(3) 0.6178(3) 0.0326 1.0000 Uani . .
C23 C 0.62729(9) 0.4534(3) 0.7312(3) 0.0297 1.0000 Uani . .
C24 C 0.65596(9) 0.5409(3) 0.7972(3) 0.0321 1.0000 Uani . .
N25 N 0.69904(7) 0.5077(2) 0.8160(2) 0.0294 1.0000 Uani . .
C26 C 0.72265(9) 0.5384(3) 0.7555(3) 0.0304 1.0000 Uani . .
N27 N 0.75827(8) 0.4842(2) 0.7904(2) 0.0290 1.0000 Uani . .
C28 C 0.75673(10) 0.4152(3) 0.8761(3) 0.0337 1.0000 Uani . .
C29 C 0.71958(10) 0.4299(3) 0.8921(3) 0.0345 1.0000 Uani . .
C30 C 0.78989(9) 0.4843(3) 0.7372(2) 0.0288 1.0000 Uani . .
C31 C 0.80265(9) 0.5818(3) 0.6996(3) 0.0314 1.0000 Uani . .
C32 C 0.83131(9) 0.5766(3) 0.6409(3) 0.0303 1.0000 Uani . .
C33 C 0.84628(8) 0.4741(3) 0.6216(2) 0.0272 1.0000 Uani . .
C34 C 0.83452(10) 0.3776(3) 0.6629(3) 0.0314 1.0000 Uani . .
C35 C 0.80621(10) 0.3831(3) 0.7209(3) 0.0316 1.0000 Uani . .
C36 C 0.61052(9) 0.3730(3) 0.7820(3) 0.0332 1.0000 Uani . .
C37 C 0.58618(10) 0.2897(3) 0.7211(3) 0.0333 1.0000 Uani . .
H101 H 0.4084 0.2343 0.3410 0.1055 1.0000 Uiso R .
H122 H 0.5063 0.4057 0.4010 0.1060 1.0000 Uiso R .
H121 H 0.4696 0.4226 0.2910 0.1060 1.0000 Uiso R .
H123 H 0.4703 0.4954 0.3954 0.1060 1.0000 Uiso R .
H132 H 0.4782 0.3475 0.5654 0.1170 1.0000 Uiso R .
H131 H 0.4511 0.2439 0.5260 0.1171 1.0000 Uiso R .
H133 H 0.4302 0.3564 0.5344 0.1171 1.0000 Uiso R .
H151 H 0.6369 -0.0999 0.5474 0.0379 1.0000 Uiso R .
H161 H 0.5876 -0.0148 0.6313 0.0368 1.0000 Uiso R .
H181 H 0.5976 0.1835 0.3925 0.0348 1.0000 Uiso R .
H192 H 0.5370 0.1570 0.5794 0.0380 1.0000 Uiso R .
H191 H 0.5376 0.2211 0.4723 0.0376 1.0000 Uiso R .
H211 H 0.5884 0.3674 0.4809 0.0381 1.0000 Uiso R .
H221 H 0.6299 0.5070 0.5851 0.0356 1.0000 Uiso R .
H241 H 0.6517 0.6101 0.7550 0.0400 1.0000 Uiso R .
H242 H 0.6505 0.5548 0.8668 0.0403 1.0000 Uiso R .
H261 H 0.7154 0.5907 0.6971 0.0372 1.0000 Uiso R .
H281 H 0.7775 0.3705 0.9144 0.0400 1.0000 Uiso R .
H291 H 0.7098 0.3962 0.9449 0.0420 1.0000 Uiso R .
H311 H 0.7921 0.6525 0.7136 0.0379 1.0000 Uiso R .
H321 H 0.8406 0.6434 0.6157 0.0369 1.0000 Uiso R .
H341 H 0.8460 0.3080 0.6519 0.0367 1.0000 Uiso R .
H351 H 0.7971 0.3168 0.7459 0.0377 1.0000 Uiso R .
H361 H 0.6160 0.3714 0.8578 0.0390 1.0000 Uiso R .
H371 H 0.5757 0.2360 0.7595 0.0402 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
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'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 4_656 Au1 Cl2 . 179.995 yes
F6 5_655 P4 F7 5_655 89.26(12) yes
F6 5_655 P4 F5 . 89.33(11) yes
F7 5_655 P4 F5 . 89.77(12) yes
F6 5_655 P4 F6 . 178.7(2) yes
F7 5_655 P4 F6 . 90.73(12) yes
F5 . P4 F6 . 89.33(11) yes
F6 5_655 P4 F7 . 90.73(12) yes
F7 5_655 P4 F7 . 179.5(2) yes
F5 . P4 F7 . 89.77(12) yes
F6 . P4 F7 . 89.26(12) yes
F6 5_655 P4 F8 . 90.67(11) yes
F7 5_655 P4 F8 . 90.23(12) yes
F5 . P4 F8 . 179.993 yes
F6 . P4 F8 . 90.67(11) yes
F7 . P4 F8 . 90.23(12) yes
O9 . C10 N11 . 123.2(6) yes
O9 . C10 H101 . 118.5 no
N11 . C10 H101 . 118.2 no
C10 . N11 C12 . 116.9(5) yes
C10 . N11 C13 . 122.7(5) yes
C12 . N11 C13 . 120.0(4) yes
N11 . C12 H122 . 111.8 no
N11 . C12 H121 . 106.1 no
H122 . C12 H121 . 110.2 no
N11 . C12 H123 . 108.7 no
H122 . C12 H123 . 112.3 no
H121 . C12 H123 . 107.4 no
N11 . C13 H132 . 112.2 no
N11 . C13 H131 . 104.9 no
H132 . C13 H131 . 107.3 no
N11 . C13 H133 . 113.6 no
H132 . C13 H133 . 110.8 no
H131 . C13 H133 . 107.6 no
C33 4_656 N14 C15 . 127.3(3) yes
C33 4_656 N14 C18 . 124.0(3) yes
C15 . N14 C18 . 108.5(2) yes
N14 . C15 C16 . 106.4(3) yes
N14 . C15 H151 . 126.3 no
C16 . C15 H151 . 127.2 no
C15 . C16 N17 . 107.7(3) yes
C15 . C16 H161 . 127.2 no
N17 . C16 H161 . 125.0 no
C16 . N17 C18 . 108.9(3) yes
C16 . N17 C19 . 127.1(3) yes
C18 . N17 C19 . 123.9(3) yes
N14 . C18 N17 . 108.4(3) yes
N14 . C18 H181 . 126.7 no
N17 . C18 H181 . 124.9 no
N17 . C19 C20 . 110.4(2) yes
N17 . C19 H192 . 110.7 no
C20 . C19 H192 . 111.0 no
N17 . C19 H191 . 107.9 no
C20 . C19 H191 . 108.1 no
H192 . C19 H191 . 108.6 no
C19 . C20 C21 . 119.9(3) yes
C19 . C20 C37 . 121.1(3) yes
C21 . C20 C37 . 118.9(3) yes
C20 . C21 C22 . 120.4(3) yes
C20 . C21 H211 . 118.5 no
C22 . C21 H211 . 121.1 no
C21 . C22 C23 . 120.4(3) yes
C21 . C22 H221 . 121.6 no
C23 . C22 H221 . 118.0 no
C22 . C23 C24 . 119.6(3) yes
C22 . C23 C36 . 119.2(3) yes
C24 . C23 C36 . 121.2(3) yes
C23 . C24 N25 . 110.7(3) yes
C23 . C24 H241 . 108.6 no
N25 . C24 H241 . 107.7 no
C23 . C24 H242 . 111.2 no
N25 . C24 H242 . 110.1 no
H241 . C24 H242 . 108.4 no
C24 . N25 C26 . 125.2(3) yes
C24 . N25 C29 . 125.2(3) yes
C26 . N25 C29 . 109.3(3) yes
N25 . C26 N27 . 108.4(3) yes
N25 . C26 H261 . 125.4 no
N27 . C26 H261 . 126.2 no
C26 . N27 C28 . 108.6(2) yes
C26 . N27 C30 . 125.3(3) yes
C28 . N27 C30 . 125.4(3) yes
N27 . C28 C29 . 106.9(3) yes
N27 . C28 H281 . 125.2 no
C29 . C28 H281 . 127.9 no
N25 . C29 C28 . 106.8(3) yes
N25 . C29 H291 . 126.1 no
C28 . C29 H291 . 127.1 no
N27 . C30 C31 . 121.3(3) yes
N27 . C30 C35 . 117.6(3) yes
C31 . C30 C35 . 121.1(3) yes
C30 . C31 C32 . 119.1(3) yes
C30 . C31 H311 . 121.1 no
C32 . C31 H311 . 119.8 no
C31 . C32 C33 . 119.1(3) yes
C31 . C32 H321 . 119.6 no
C33 . C32 H321 . 121.2 no
N14 4_656 C33 C32 . 120.9(3) yes
N14 4_656 C33 C34 . 117.7(3) yes
C32 . C33 C34 . 121.4(3) yes
C33 . C34 C35 . 119.2(3) yes
C33 . C34 H341 . 120.6 no
C35 . C34 H341 . 120.2 no
C30 . C35 C34 . 119.9(3) yes
C30 . C35 H351 . 120.7 no
C34 . C35 H351 . 119.3 no
C23 . C36 C37 . 120.6(3) yes
C23 . C36 H361 . 121.2 no
C37 . C36 H361 . 118.2 no
C36 . C37 C20 . 120.5(3) yes
C36 . C37 H371 . 117.6 no
C20 . C37 H371 . 121.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Cl2 4_656 2.2723(11) yes
Au1 Cl2 . 2.2723(11) yes
P4 F6 5_655 1.605(2) yes
P4 F7 5_655 1.586(2) yes
P4 F5 . 1.594(4) yes
P4 F6 . 1.605(2) yes
P4 F7 . 1.586(2) yes
P4 F8 . 1.578(4) yes
O9 C10 . 1.265(7) yes
C10 N11 . 1.292(7) yes
C10 H101 . 0.930 no
N11 C12 . 1.481(6) yes
N11 C13 . 1.456(6) yes
C12 H122 . 0.968 no
C12 H121 . 0.986 no
C12 H123 . 0.990 no
C13 H132 . 0.957 no
C13 H131 . 0.969 no
C13 H133 . 0.958 no
N14 C33 4_656 1.438(4) yes
N14 C15 . 1.390(4) yes
N14 C18 . 1.339(4) yes
C15 C16 . 1.350(4) yes
C15 H151 . 0.915 no
C16 N17 . 1.374(4) yes
C16 H161 . 0.936 no
N17 C18 . 1.325(4) yes
N17 C19 . 1.481(4) yes
C18 H181 . 0.950 no
C19 C20 . 1.515(5) yes
C19 H192 . 0.962 no
C19 H191 . 0.981 no
C20 C21 . 1.399(4) yes
C20 C37 . 1.386(5) yes
C21 C22 . 1.387(5) yes
C21 H211 . 0.932 no
C22 C23 . 1.394(4) yes
C22 H221 . 0.927 no
C23 C24 . 1.520(4) yes
C23 C36 . 1.382(4) yes
C24 N25 . 1.476(4) yes
C24 H241 . 0.984 no
C24 H242 . 0.976 no
N25 C26 . 1.323(4) yes
N25 C29 . 1.389(4) yes
C26 N27 . 1.340(4) yes
C26 H261 . 0.955 no
N27 C28 . 1.391(4) yes
N27 C30 . 1.433(4) yes
C28 C29 . 1.355(4) yes
C28 H281 . 0.915 no
C29 H291 . 0.930 no
C30 C31 . 1.391(4) yes
C30 C35 . 1.386(5) yes
C31 C32 . 1.397(4) yes
C31 H311 . 0.965 no
C32 C33 . 1.389(4) yes
C32 H321 . 0.958 no
C33 C34 . 1.388(4) yes
C34 C35 . 1.380(4) yes
C34 H341 . 0.957 no
C35 H351 . 0.950 no
C36 C37 . 1.392(5) yes
C36 H361 . 0.932 no
C37 H371 . 0.945 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C18 H181 O9 5_655 170 0.95 2.07 3.013(5) yes
