#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:00:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050185.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_7050185
loop_
_publ_author_name
'Halcrow, Malcolm A.'
'Kilner, Colin A.'
'Wolowska, Joanna'
'McInnes, Eric J. L.'
'Bridgeman, Adam J.'
_publ_section_title
;
 Temperature dependence of the electronic ground states of two
 mononuclear, six-coordinate copper(ii) centres
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              228
_journal_paper_doi               10.1039/b309071j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C14 H14 Cu N6 O4, 2[Cl O4], 2[C3 H6 O]'
_chemical_formula_sum            'C20 H26 Cl2 Cu N6 O14'
_chemical_formula_weight         708.91
_chemical_name_common
;Bis(2,6-bis(oximomethyl)pyridine)copper(ii) diperchlorate bis-
acetone solvate
;
_chemical_name_systematic
;
Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone
solvate
;
_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                107.6773(12)
_cell_angle_beta                 95.9665(13)
_cell_angle_gamma                103.6906(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1602(1)
_cell_length_b                   13.2144(3)
_cell_length_c                   17.3567(3)
_cell_measurement_reflns_used    23705
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.42
_cell_volume                     1492.58(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23705
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the
program SORTAV. See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1261P)²+0.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                5086
_reflns_number_total             6797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309071j.txt
_cod_data_source_block           mh68300
_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_database_code               7050185
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35175(5) 0.57359(3) 0.26302(2) 0.0482(2) Uani 1 1 d . . .
N2 N 0.4824(4) 0.7307(2) 0.30273(17) 0.0505(6) Uani 1 1 d . . .
C3 C 0.6556(5) 0.7686(3) 0.2821(2) 0.0577(8) Uani 1 1 d . . .
C4 C 0.7528(6) 0.8805(3) 0.3116(3) 0.0721(11) Uani 1 1 d . . .
H4 H 0.8723 0.9068 0.2977 0.087 Uiso 1 1 calc R . .
C5 C 0.6694(7) 0.9523(3) 0.3621(3) 0.0780(12) Uani 1 1 d . . .
H5 H 0.7334 1.0277 0.3829 0.094 Uiso 1 1 calc R . .
C6 C 0.4938(7) 0.9132(3) 0.3815(3) 0.0706(11) Uani 1 1 d . . .
H6 H 0.4359 0.9616 0.4147 0.085 Uiso 1 1 calc R . .
C7 C 0.4025(5) 0.8010(3) 0.3515(2) 0.0561(8) Uani 1 1 d . . .
C8 C 0.7236(6) 0.6824(3) 0.2283(2) 0.0632(9) Uani 1 1 d . . .
H8 H 0.8407 0.6993 0.2099 0.076 Uiso 1 1 calc R . .
N9 N 0.6167(4) 0.5831(3) 0.2073(2) 0.0596(7) Uani 1 1 d . . .
O10 O 0.6904(5) 0.5071(3) 0.1565(3) 0.0929(11) Uani 1 1 d . . .
H10 H 0.6041 0.4483 0.1350 0.111 Uiso 1 1 calc R . .
C11 C 0.2154(5) 0.7485(3) 0.3696(2) 0.0590(8) Uani 1 1 d . . .
H11 H 0.1463 0.7897 0.4025 0.071 Uiso 1 1 calc R . .
N12 N 0.1533(4) 0.6441(2) 0.33813(18) 0.0556(7) Uani 1 1 d . . .
O13 O -0.0210(5) 0.6001(3) 0.3581(2) 0.0802(9) Uani 1 1 d . . .
H13 H -0.0590 0.5332 0.3331 0.096 Uiso 1 1 calc R . .
N14 N 0.2230(4) 0.4140(2) 0.22128(17) 0.0488(6) Uani 1 1 d . . .
C15 C 0.0991(5) 0.3670(3) 0.1481(2) 0.0551(8) Uani 1 1 d . . .
C16 C 0.0089(6) 0.2541(3) 0.1165(3) 0.0690(10) Uani 1 1 d . . .
H16 H -0.0789 0.2227 0.0665 0.083 Uiso 1 1 calc R . .
C17 C 0.0529(7) 0.1890(3) 0.1616(3) 0.0706(10) Uani 1 1 d . . .
H17 H -0.0033 0.1127 0.1412 0.085 Uiso 1 1 calc R . .
C18 C 0.1787(6) 0.2373(3) 0.2355(3) 0.0651(9) Uani 1 1 d . . .
H18 H 0.2096 0.1943 0.2658 0.078 Uiso 1 1 calc R . .
C19 C 0.2598(5) 0.3508(3) 0.2650(2) 0.0522(7) Uani 1 1 d . . .
C20 C 0.0668(6) 0.4429(3) 0.1055(2) 0.0598(8) Uani 1 1 d . . .
H20 H -0.0168 0.4176 0.0547 0.072 Uiso 1 1 calc R . .
N21 N 0.1564(5) 0.5442(2) 0.14025(18) 0.0572(7) Uani 1 1 d . . .
O22 O 0.1171(6) 0.6092(2) 0.09500(19) 0.0819(9) Uani 1 1 d . . .
H22 H 0.1446 0.6738 0.1254 0.098 Uiso 1 1 calc R . .
C23 C 0.3927(5) 0.4097(3) 0.3442(2) 0.0554(8) Uani 1 1 d . . .
H23 H 0.4178 0.3731 0.3805 0.066 Uiso 1 1 calc R . .
N24 N 0.4728(4) 0.5122(2) 0.36188(18) 0.0550(7) Uani 1 1 d . . .
O25 O 0.5965(5) 0.5607(2) 0.43720(18) 0.0747(8) Uani 1 1 d . . .
H25 H 0.6466 0.6263 0.4446 0.090 Uiso 1 1 calc R . .
Cl26 Cl 0.77467(15) 0.84751(8) 0.54628(6) 0.0652(3) Uani 1 1 d . . .
O27 O 0.7899(6) 0.7790(3) 0.4676(2) 0.0896(10) Uani 1 1 d . . .
O28 O 0.5786(6) 0.8203(4) 0.5545(3) 0.138(2) Uani 1 1 d . . .
O29 O 0.8971(9) 0.8330(5) 0.6085(3) 0.148(2) Uani 1 1 d . . .
O30 O 0.8324(5) 0.9603(3) 0.5520(2) 0.0900(10) Uani 1 1 d . . .
Cl31A Cl 0.2358(10) 0.8918(5) 0.1446(4) 0.0476(16) Uiso 0.20 1 d PD A 1
O32A O 0.334(2) 0.8250(10) 0.1711(8) 0.064(3) Uiso 0.20 1 d PD A 1
O33A O 0.362(2) 0.9923(11) 0.1594(12) 0.091(5) Uiso 0.20 1 d PD A 1
O34A O 0.083(3) 0.903(3) 0.1957(16) 0.191(15) Uiso 0.20 1 d PD A 1
O35A O 0.139(3) 0.8336(14) 0.0662(8) 0.074(4) Uiso 0.20 1 d PD A 1
Cl31B Cl 0.2285(7) 0.9011(3) 0.1633(3) 0.0599(13) Uiso 0.40 1 d PD B 2
O32B O 0.1550(14) 0.8176(6) 0.1996(5) 0.076(2) Uiso 0.40 1 d PD B 2
O33B O 0.4204(15) 0.9457(11) 0.1731(8) 0.135(4) Uiso 0.40 1 d PD B 2
O34B O 0.158(2) 0.9907(11) 0.2126(9) 0.163(5) Uiso 0.40 1 d PD B 2
O35B O 0.107(2) 0.8708(14) 0.0853(8) 0.170(7) Uiso 0.40 1 d PD B 2
Cl31C Cl 0.1766(5) 0.8970(2) 0.1561(2) 0.0524(8) Uiso 0.40 1 d PD C 3
O32C O 0.2345(16) 0.8213(7) 0.1953(5) 0.076(2) Uiso 0.40 1 d PD C 3
O33C O 0.3325(16) 1.0015(8) 0.2010(7) 0.114(3) Uiso 0.40 1 d PD C 3
O34C O 0.0141(16) 0.9216(12) 0.1617(9) 0.140(4) Uiso 0.40 1 d PD C 3
O35C O 0.221(2) 0.8533(11) 0.0754(7) 0.128(5) Uiso 0.40 1 d PD C 3
O36 O -0.1586(5) 0.3812(3) 0.2922(2) 0.0898(10) Uani 1 1 d . . .
C37 C -0.2007(6) 0.3192(4) 0.3310(3) 0.0707(10) Uani 1 1 d . . .
C38 C -0.3190(7) 0.2020(4) 0.2863(3) 0.0873(14) Uani 1 1 d . . .
H38A H -0.4169 0.1809 0.3167 0.105 Uiso 1 1 calc R . .
H38B H -0.2348 0.1545 0.2810 0.105 Uiso 1 1 calc R . .
H38C H -0.3813 0.1954 0.2326 0.105 Uiso 1 1 calc R . .
C39 C -0.1470(9) 0.3550(5) 0.4220(4) 0.1089(18) Uani 1 1 d . . .
H39A H -0.0407 0.3277 0.4368 0.131 Uiso 1 1 calc R . .
H39B H -0.2579 0.3262 0.4436 0.131 Uiso 1 1 calc R . .
H39C H -0.1077 0.4345 0.4446 0.131 Uiso 1 1 calc R . .
O40 O 0.4963(6) 0.2931(3) 0.1033(2) 0.0930(10) Uani 1 1 d . . .
C41 C 0.4285(7) 0.2392(4) 0.0324(3) 0.0820(12) Uani 1 1 d . . .
C42 C 0.4014(11) 0.2925(6) -0.0298(4) 0.120(2) Uani 1 1 d . . .
H42A H 0.5039 0.2897 -0.0613 0.144 Uiso 1 1 calc R . .
H42B H 0.4060 0.3684 -0.0027 0.144 Uiso 1 1 calc R . .
H42C H 0.2769 0.2542 -0.0659 0.144 Uiso 1 1 calc R . .
C43 C 0.3582(10) 0.1152(5) 0.0054(4) 0.115(2) Uani 1 1 d . . .
H43A H 0.3778 0.0919 0.0522 0.138 Uiso 1 1 calc R . .
H43B H 0.4306 0.0838 -0.0345 0.138 Uiso 1 1 calc R . .
H43C H 0.2215 0.0905 -0.0187 0.138 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N2 Cu1 N14 178.85(11) . . ?
N2 Cu1 N12 77.07(12) . . ?
N14 Cu1 N12 104.06(11) . . ?
N2 Cu1 N9 77.14(12) . . ?
N14 Cu1 N9 101.73(11) . . ?
N12 Cu1 N9 154.21(12) . . ?
N2 Cu1 N24 104.11(11) . . ?
N14 Cu1 N24 76.12(11) . . ?
N12 Cu1 N24 92.77(11) . . ?
N9 Cu1 N24 93.78(11) . . ?
N2 Cu1 N21 104.07(11) . . ?
N14 Cu1 N21 75.69(11) . . ?
N12 Cu1 N21 93.89(11) . . ?
N9 Cu1 N21 92.02(12) . . ?
N24 Cu1 N21 151.81(11) . . ?
C7 N2 C3 120.3(3) . . ?
C7 N2 Cu1 119.8(2) . . ?
C3 N2 Cu1 119.8(2) . . ?
N2 C3 C4 120.4(4) . . ?
N2 C3 C8 114.1(3) . . ?
C4 C3 C8 125.5(4) . . ?
C5 C4 C3 118.8(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C7 119.3(4) . . ?
N2 C7 C6 121.0(4) . . ?
N2 C7 C11 114.6(3) . . ?
C6 C7 C11 124.4(3) . . ?
N9 C8 C3 117.4(3) . . ?
C8 N9 O10 113.9(3) . . ?
C8 N9 Cu1 111.5(3) . . ?
O10 N9 Cu1 134.6(2) . . ?
N12 C11 C7 116.4(3) . . ?
C11 N12 O13 113.5(3) . . ?
C11 N12 Cu1 112.1(2) . . ?
O13 N12 Cu1 134.3(2) . . ?
C19 N14 C15 119.6(3) . . ?
C19 N14 Cu1 120.1(2) . . ?
C15 N14 Cu1 120.3(2) . . ?
N14 C15 C16 121.5(3) . . ?
N14 C15 C20 115.5(3) . . ?
C16 C15 C20 123.0(3) . . ?
C15 C16 C17 118.2(4) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 119.3(4) . . ?
N14 C19 C18 121.5(3) . . ?
N14 C19 C23 115.5(3) . . ?
C18 C19 C23 123.0(3) . . ?
N21 C20 C15 117.5(3) . . ?
C20 N21 O22 113.2(3) . . ?
C20 N21 Cu1 111.0(2) . . ?
O22 N21 Cu1 135.9(2) . . ?
N24 C23 C19 117.8(3) . . ?
C23 N24 O25 113.8(3) . . ?
C23 N24 Cu1 110.3(2) . . ?
O25 N24 Cu1 135.6(2) . . ?
O28 Cl26 O29 111.6(4) . . ?
O28 Cl26 O30 108.1(3) . . ?
O29 Cl26 O30 108.8(3) . . ?
O28 Cl26 O27 108.3(3) . . ?
O29 Cl26 O27 109.9(3) . . ?
O30 Cl26 O27 110.0(2) . . ?
O33A Cl31A O35A 118.0(11) . . ?
O33A Cl31A O32A 109.5(10) . . ?
O35A Cl31A O32A 107.6(9) . . ?
O33A Cl31A O34A 109.9(12) . . ?
O35A Cl31A O34A 106.1(12) . . ?
O32A Cl31A O34A 104.9(12) . . ?
O33B Cl31B O35B 119.7(9) . . ?
O33B Cl31B O32B 120.2(8) . . ?
O35B Cl31B O32B 107.7(8) . . ?
O33B Cl31B O34B 104.7(8) . . ?
O35B Cl31B O34B 101.1(9) . . ?
O32B Cl31B O34B 99.4(7) . . ?
O34C Cl31C O35C 118.9(8) . . ?
O34C Cl31C O32C 122.0(8) . . ?
O35C Cl31C O32C 100.2(6) . . ?
O34C Cl31C O33C 105.7(8) . . ?
O35C Cl31C O33C 106.9(7) . . ?
O32C Cl31C O33C 101.1(6) . . ?
O36 C37 C39 123.2(4) . . ?
O36 C37 C38 119.2(4) . . ?
C39 C37 C38 117.5(4) . . ?
O40 C41 C42 121.3(5) . . ?
O40 C41 C43 120.5(5) . . ?
C42 C41 C43 118.1(5) . . ?
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
Cu1 N2 1.933(3) . ?
Cu1 N14 1.958(3) . ?
Cu1 N12 2.205(3) . ?
Cu1 N9 2.211(3) . ?
Cu1 N24 2.285(3) . ?
Cu1 N21 2.295(3) . ?
N2 C7 1.334(5) . ?
N2 C3 1.351(5) . ?
C3 C4 1.383(5) . ?
C3 C8 1.455(6) . ?
C4 C5 1.376(7) . ?
C5 C6 1.360(6) . ?
C6 C7 1.378(5) . ?
C7 C11 1.468(5) . ?
C8 N9 1.271(5) . ?
N9 O10 1.370(4) . ?
C11 N12 1.265(5) . ?
N12 O13 1.372(4) . ?
N14 C19 1.339(4) . ?
N14 C15 1.346(5) . ?
C15 C16 1.384(5) . ?
C15 C20 1.460(5) . ?
C16 C17 1.392(6) . ?
C17 C18 1.362(6) . ?
C18 C19 1.382(5) . ?
C19 C23 1.459(5) . ?
C20 N21 1.260(5) . ?
N21 O22 1.383(4) . ?
C23 N24 1.266(4) . ?
N24 O25 1.373(4) . ?
Cl26 O28 1.398(4) . ?
Cl26 O29 1.407(4) . ?
Cl26 O30 1.418(3) . ?
Cl26 O27 1.422(3) . ?
Cl31A O33A 1.351(12) . ?
Cl31A O35A 1.356(12) . ?
Cl31A O32A 1.398(12) . ?
Cl31A O34A 1.484(15) . ?
Cl31B O33B 1.331(11) . ?
Cl31B O35B 1.418(12) . ?
Cl31B O32B 1.451(8) . ?
Cl31B O34B 1.465(12) . ?
Cl31C O34C 1.285(10) . ?
Cl31C O35C 1.446(11) . ?
Cl31C O32C 1.479(8) . ?
Cl31C O33C 1.482(9) . ?
O36 C37 1.215(6) . ?
C37 C39 1.485(7) . ?
C37 C38 1.493(6) . ?
O40 C41 1.199(6) . ?
C41 C42 1.478(8) . ?
C41 C43 1.501(7) . ?
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
O10 H10 O40 0.82 1.89 2.658(5) 154.9 .
O13 H13 O36 0.82 1.84 2.657(5) 170.8 .
O22 H22 O32A 0.82 2.00 2.734(13) 149.4 .
O22 H22 O32B 0.82 1.92 2.732(9) 168.4 .
O22 H22 O32C 0.82 1.87 2.685(9) 174.0 .
O22 H22 O35A 0.82 2.62 3.125(18) 121.2 .
O22 H22 O35B 0.82 2.95 3.528(18) 129.1 .
O22 H22 O35C 0.82 2.72 3.265(14) 125.2 .
O25 H25 O27 0.82 1.93 2.747(4) 173.9 .
