#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212617.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_7212617
loop_
_publ_author_name
'Inglis, Ross'
'Katsenis, Athanassios D.'
'Collins, Anna'
'White, Fraser'
'Milios, Constantinos J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_title
;
 Assembling molecular triangles into discrete and infinite architectures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2064
_journal_paper_doi               10.1039/c002761h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         '2(C81 H66 Cl3 Mn3 N6 O10), Cl O4, OH, 2MeOH'
_chemical_formula_sum            'C164 H141 Cl7 Mn6 N12 O27'
_chemical_formula_weight         3289.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.4412(13)
_cell_length_b                   21.4412(13)
_cell_length_c                   28.5829(17)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2605
_cell_measurement_theta_min      2.3065
_cell_volume                     11379.8(12)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22940
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5082
_exptl_crystal_recrystallization_method
'Diffusion of n-hexane into MeOH solution'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0656
_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)+(0.1077P)²+20.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                5838
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002761h.txt
_cod_data_source_block           eb9028
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7212617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn 0.68210(2) 0.42741(2) 0.050797(15) 0.02371(13) Uani 1 1 d . . .
O111 O 0.6667 0.3333 0.06033(11) 0.0226(6) Uani 1 3 d S . .
O1A O 0.82331(10) 0.30571(10) 0.03712(7) 0.0278(4) Uani 1 1 d . . .
C1A C 0.88924(13) 0.34362(14) 0.05493(10) 0.0246(5) Uani 1 1 d . . .
O2A O 0.78460(9) 0.46824(9) 0.04877(7) 0.0266(4) Uani 1 1 d . . .
C2A C 0.91892(13) 0.41536(14) 0.07039(9) 0.0240(5) Uani 1 1 d . . .
C3A C 0.98969(15) 0.44981(16) 0.08873(11) 0.0310(6) Uani 1 1 d . . .
H3AA H 1.0105 0.4981 0.0995 0.037 Uiso 1 1 calc R . .
C4A C 1.02913(16) 0.41534(17) 0.09138(12) 0.0364(7) Uani 1 1 d . . .
H4AA H 1.0763 0.4393 0.1042 0.044 Uiso 1 1 calc R . .
C5A C 0.99935(15) 0.34517(16) 0.07514(11) 0.0334(6) Uani 1 1 d . . .
H5AA H 1.0267 0.3215 0.0763 0.040 Uiso 1 1 calc R . .
C6A C 0.93062(14) 0.30964(15) 0.05736(11) 0.0298(6) Uani 1 1 d . . .
H6AA H 0.9109 0.2615 0.0466 0.036 Uiso 1 1 calc R . .
C21A C 0.88111(13) 0.45604(13) 0.06694(9) 0.0227(5) Uani 1 1 d . . .
N22A N 0.81308(11) 0.42425(11) 0.05603(8) 0.0230(4) Uani 1 1 d . . .
C23A C 0.92134(13) 0.53438(13) 0.07875(10) 0.0248(5) Uani 1 1 d . . .
C24A C 0.91293(16) 0.55500(16) 0.12310(11) 0.0322(6) Uani 1 1 d . . .
H24A H 0.8790 0.5202 0.1441 0.039 Uiso 1 1 calc R . .
C25A C 0.95369(18) 0.62613(17) 0.13710(12) 0.0398(7) Uani 1 1 d . . .
H25A H 0.9475 0.6400 0.1675 0.048 Uiso 1 1 calc R . .
C26A C 1.00314(17) 0.67674(17) 0.10702(13) 0.0413(7) Uani 1 1 d . . .
H26A H 1.0312 0.7254 0.1168 0.050 Uiso 1 1 calc R . .
C27A C 1.01219(18) 0.65702(17) 0.06258(13) 0.0417(7) Uani 1 1 d . . .
H27A H 1.0464 0.6921 0.0419 0.050 Uiso 1 1 calc R . .
C28A C 0.97100(16) 0.58555(15) 0.04825(11) 0.0326(6) Uani 1 1 d . . .
H28A H 0.9769 0.5719 0.0177 0.039 Uiso 1 1 calc R . .
N1B N 0.69178(12) 0.46177(12) 0.12997(8) 0.0271(5) Uani 1 1 d . . .
C2B C 0.74503(16) 0.52775(16) 0.14048(11) 0.0332(6) Uani 1 1 d . . .
H2BA H 0.7736 0.5584 0.1158 0.040 Uiso 1 1 calc R . .
C3B C 0.76040(17) 0.55332(16) 0.18599(11) 0.0352(6) Uani 1 1 d . . .
H3BA H 0.7990 0.6006 0.1919 0.042 Uiso 1 1 calc R . .
C4B C 0.71951(16) 0.50993(15) 0.22311(11) 0.0315(6) Uani 1 1 d . . .
C5B C 0.66392(16) 0.44113(15) 0.21147(11) 0.0321(6) Uani 1 1 d . . .
H5BA H 0.6346 0.4090 0.2353 0.039 Uiso 1 1 calc R . .
C6B C 0.65159(15) 0.41995(15) 0.16520(11) 0.0309(6) Uani 1 1 d . . .
H6BA H 0.6127 0.3734 0.1580 0.037 Uiso 1 1 calc R . .
C7B C 0.73385(17) 0.53358(16) 0.27218(11) 0.0340(6) Uani 1 1 d . . .
H7BA H 0.7167 0.4979 0.2960 0.041 Uiso 1 1 calc R . .
C8B C 0.76978(16) 0.60261(16) 0.28485(11) 0.0331(6) Uani 1 1 d . . .
H8BA H 0.7842 0.6367 0.2602 0.040 Uiso 1 1 calc R . .
C9B C 0.78995(15) 0.63266(16) 0.33243(10) 0.0300(6) Uani 1 1 d . . .
Cl1B Cl 0.86783(6) 0.74102(6) 0.47255(3) 0.0554(3) Uani 1 1 d . . .
C10B C 0.82249(15) 0.70691(15) 0.33704(11) 0.0308(6) Uani 1 1 d . . .
H10A H 0.8281 0.7353 0.3101 0.037 Uiso 1 1 calc R . .
C11B C 0.84689(15) 0.74060(16) 0.37989(11) 0.0324(6) Uani 1 1 d . . .
H11B H 0.8695 0.7915 0.3825 0.039 Uiso 1 1 calc R . .
C12B C 0.83768(16) 0.69861(18) 0.41873(11) 0.0346(6) Uani 1 1 d . . .
C13B C 0.80551(17) 0.62480(19) 0.41560(11) 0.0372(7) Uani 1 1 d . . .
H13A H 0.7996 0.5968 0.4428 0.045 Uiso 1 1 calc R . .
C14B C 0.78172(16) 0.59153(16) 0.37236(11) 0.0345(6) Uani 1 1 d . . .
H14A H 0.7598 0.5407 0.3699 0.041 Uiso 1 1 calc R . .
Cl1S Cl 0.6667 0.3333 0.3333 0.0461(5) Uani 1 6 d S . .
O1S O 0.7346(2) 0.3895(2) 0.30885(19) 0.0433(11) Uani 0.50 1 d P . .
O2S O 0.6667 0.3333 0.2895(3) 0.060(3) Uani 0.50 3 d SP . .
O1C O 0.66506(18) 0.40954(18) -0.02946(11) 0.0630(8) Uiso 1 1 d . . .
C2C C 0.6198(4) 0.4342(4) -0.0563(2) 0.0889(17) Uiso 1 1 d . . .
H2CA H 0.6187 0.4222 -0.0895 0.133 Uiso 1 1 calc R . .
H2CB H 0.6410 0.4864 -0.0529 0.133 Uiso 1 1 calc R . .
H2CC H 0.5706 0.4098 -0.0439 0.133 Uiso 1 1 calc R . .
O1T O 0.650(3) 0.360(2) -0.1724(11) 0.093(8) Uiso 0.17 1 d P A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1A Mn1 O111 175.81(11) 2_655 .
O1A Mn1 O2A 89.19(8) 2_655 .
O111 Mn1 O2A 92.32(5) . .
O1A Mn1 N22A 89.10(8) 2_655 2_655
O111 Mn1 N22A 89.59(6) . 2_655
O2A Mn1 N22A 176.57(9) . 2_655
O1A Mn1 O1C 83.84(10) 2_655 .
O111 Mn1 O1C 92.12(13) . .
O2A Mn1 O1C 95.46(10) . .
N22A Mn1 O1C 87.31(11) 2_655 .
O1A Mn1 N1B 86.11(9) 2_655 .
O111 Mn1 N1B 97.81(11) . .
O2A Mn1 N1B 89.12(9) . .
N22A Mn1 N1B 87.80(9) 2_655 .
O1C Mn1 N1B 168.89(10) . .
Mn1 O111 Mn1 117.96(5) 3_665 .
Mn1 O111 Mn1 117.96(5) 3_665 2_655
Mn1 O111 Mn1 117.96(5) . 2_655
C1A O1A Mn1 126.13(16) . 3_665
O1A C1A C6A 117.1(2) . .
O1A C1A C2A 123.3(2) . .
C6A C1A C2A 119.6(2) . .
N22A O2A Mn1 118.97(14) . .
C1A C2A C3A 117.9(2) . .
C1A C2A C21A 123.2(2) . .
C3A C2A C21A 118.9(2) . .
C4A C3A C2A 121.8(3) . .
C4A C3A H3AA 119.1 . .
C2A C3A H3AA 119.1 . .
C3A C4A C5A 119.4(3) . .
C3A C4A H4AA 120.3 . .
C5A C4A H4AA 120.3 . .
C6A C5A C4A 120.6(3) . .
C6A C5A H5AA 119.7 . .
C4A C5A H5AA 119.7 . .
C5A C6A C1A 120.8(3) . .
C5A C6A H6AA 119.6 . .
C1A C6A H6AA 119.6 . .
N22A C21A C2A 121.0(2) . .
N22A C21A C23A 120.6(2) . .
C2A C21A C23A 118.4(2) . .
C21A N22A O2A 116.3(2) . .
C21A N22A Mn1 126.75(17) . 3_665
O2A N22A Mn1 116.88(14) . 3_665
C24A C23A C28A 119.6(3) . .
C24A C23A C21A 118.2(2) . .
C28A C23A C21A 122.0(2) . .
C23A C24A C25A 120.4(3) . .
C23A C24A H24A 119.8 . .
C25A C24A H24A 119.8 . .
C26A C25A C24A 120.1(3) . .
C26A C25A H25A 119.9 . .
C24A C25A H25A 119.9 . .
C25A C26A C27A 120.3(3) . .
C25A C26A H26A 119.9 . .
C27A C26A H26A 119.9 . .
C26A C27A C28A 119.8(3) . .
C26A C27A H27A 120.1 . .
C28A C27A H27A 120.1 . .
C23A C28A C27A 119.9(3) . .
C23A C28A H28A 120.1 . .
C27A C28A H28A 120.1 . .
C2B N1B C6B 117.7(3) . .
C2B N1B Mn1 116.28(19) . .
C6B N1B Mn1 125.95(19) . .
N1B C2B C3B 122.6(3) . .
N1B C2B H2BA 118.7 . .
C3B C2B H2BA 118.7 . .
C2B C3B C4B 120.3(3) . .
C2B C3B H3BA 119.9 . .
C4B C3B H3BA 119.9 . .
C3B C4B C5B 116.3(3) . .
C3B C4B C7B 122.8(3) . .
C5B C4B C7B 120.8(3) . .
C6B C5B C4B 119.9(3) . .
C6B C5B H5BA 120.1 . .
C4B C5B H5BA 120.1 . .
N1B C6B C5B 123.2(3) . .
N1B C6B H6BA 118.4 . .
C5B C6B H6BA 118.4 . .
C8B C7B C4B 123.2(3) . .
C8B C7B H7BA 118.4 . .
C4B C7B H7BA 118.4 . .
C7B C8B C9B 128.1(3) . .
C7B C8B H8BA 116.0 . .
C9B C8B H8BA 116.0 . .
C10B C9B C14B 118.6(3) . .
C10B C9B C8B 117.3(3) . .
C14B C9B C8B 124.1(3) . .
C11B C10B C9B 121.6(3) . .
C11B C10B H10A 119.2 . .
C9B C10B H10A 119.2 . .
C12B C11B C10B 118.5(3) . .
C12B C11B H11B 120.7 . .
C10B C11B H11B 120.7 . .
C11B C12B C13B 121.6(3) . .
C11B C12B Cl1B 118.4(3) . .
C13B C12B Cl1B 120.0(3) . .
C12B C13B C14B 119.5(3) . .
C12B C13B H13A 120.3 . .
C14B C13B H13A 120.3 . .
C13B C14B C9B 120.3(3) . .
C13B C14B H14A 119.9 . .
C9B C14B H14A 119.9 . .
O2S Cl1S O2S 179.999(2) . 16_655
O2S Cl1S O1S 62.6(2) . 3_665
O2S Cl1S O1S 117.4(2) 16_655 3_665
O2S Cl1S O1S 117.4(2) . 17
O2S Cl1S O1S 62.6(2) 16_655 17
O1S Cl1S O1S 79.5(2) 3_665 17
O2S Cl1S O1S 62.6(2) . .
O2S Cl1S O1S 117.4(2) 16_655 .
O1S Cl1S O1S 100.5(2) 3_665 .
O1S Cl1S O1S 79.5(3) 17 .
O2S Cl1S O1S 117.4(2) . 16_655
O2S Cl1S O1S 62.6(2) 16_655 16_655
O1S Cl1S O1S 79.5(3) 3_665 16_655
O1S Cl1S O1S 100.5(3) 17 16_655
O1S Cl1S O1S 179.999(2) . 16_655
O2S Cl1S O1S 62.6(2) . 2_655
O2S Cl1S O1S 117.4(2) 16_655 2_655
O1S Cl1S O1S 100.5(3) 3_665 2_655
O1S Cl1S O1S 179.996(1) 17 2_655
O1S Cl1S O1S 100.5(2) . 2_655
O1S Cl1S O1S 79.5(3) 16_655 2_655
O2S Cl1S O1S 117.4(2) . 18_545
O2S Cl1S O1S 62.6(2) 16_655 18_545
O1S Cl1S O1S 179.996(2) 3_665 18_545
O1S Cl1S O1S 100.5(3) 17 18_545
O1S Cl1S O1S 79.5(3) . 18_545
O1S Cl1S O1S 100.5(2) 16_655 18_545
O1S Cl1S O1S 79.5(3) 2_655 18_545
O2S O1S Cl1S 49.7(3) . .
Cl1S O2S O1S 67.7(3) . 3_665
Cl1S O2S O1S 67.7(3) . .
O1S O2S O1S 106.5(4) 3_665 .
Cl1S O2S O1S 67.7(3) . 2_655
O1S O2S O1S 106.5(4) 3_665 2_655
O1S O2S O1S 106.5(4) . 2_655
C2C O1C Mn1 121.0(3) . .
O1C C2C H2CA 109.5 . .
O1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
O1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 1.8587(18) 2_655
Mn1 O111 1.8935(6) .
Mn1 O2A 1.9174(18) .
Mn1 N22A 2.005(2) 2_655
Mn1 O1C 2.324(3) .
Mn1 N1B 2.357(2) .
O111 Mn1 1.8936(6) 3_665
O111 Mn1 1.8936(6) 2_655
O1A C1A 1.330(3) .
O1A Mn1 1.8587(18) 3_665
C1A C6A 1.403(4) .
C1A C2A 1.410(4) .
O2A N22A 1.372(3) .
C2A C3A 1.415(4) .
C2A C21A 1.461(3) .
C3A C4A 1.376(4) .
C3A H3AA 0.9500 .
C4A C5A 1.388(4) .
C4A H4AA 0.9500 .
C5A C6A 1.374(4) .
C5A H5AA 0.9500 .
C6A H6AA 0.9500 .
C21A N22A 1.302(3) .
C21A C23A 1.494(3) .
N22A Mn1 2.005(2) 3_665
C23A C24A 1.384(4) .
C23A C28A 1.389(4) .
C24A C25A 1.385(4) .
C24A H24A 0.9500 .
C25A C26A 1.375(5) .
C25A H25A 0.9500 .
C26A C27A 1.383(5) .
C26A H26A 0.9500 .
C27A C28A 1.394(4) .
C27A H27A 0.9500 .
C28A H28A 0.9500 .
N1B C2B 1.334(4) .
N1B C6B 1.337(4) .
C2B C3B 1.386(4) .
C2B H2BA 0.9500 .
C3B C4B 1.394(4) .
C3B H3BA 0.9500 .
C4B C5B 1.396(4) .
C4B C7B 1.471(4) .
C5B C6B 1.380(4) .
C5B H5BA 0.9500 .
C6B H6BA 0.9500 .
C7B C8B 1.332(4) .
C7B H7BA 0.9500 .
C8B C9B 1.474(4) .
C8B H8BA 0.9500 .
C9B C10B 1.389(4) .
C9B C14B 1.398(4) .
Cl1B C12B 1.739(3) .
C10B C11B 1.385(4) .
C10B H10A 0.9500 .
C11B C12B 1.380(4) .
C11B H11B 0.9500 .
C12B C13B 1.377(5) .
C13B C14B 1.390(5) .
C13B H13A 0.9500 .
C14B H14A 0.9500 .
Cl1S O2S 1.252(8) .
Cl1S O2S 1.252(8) 16_655
Cl1S O1S 1.520(5) 3_665
Cl1S O1S 1.519(5) 17
Cl1S O1S 1.519(5) .
Cl1S O1S 1.519(5) 16_655
Cl1S O1S 1.520(5) 2_655
Cl1S O1S 1.519(5) 18_545
O1S O2S 1.458(5) .
O2S O1S 1.458(5) 3_665
O2S O1S 1.458(5) 2_655
O1C C2C 1.525(7) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
