#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315232.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_4315232
loop_
_publ_author_name
'Fei-Yan Yi'
'Qi-Pu Lin'
'Tian-Hua Zhou'
'Jiang-Gao Mao'
_publ_section_title
;
 A Series of New Manganese(II) Sulfonate-Arsonates with 2D Layer, 1D
 Chain, and 0D Clusters Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3489
_journal_page_last               3500
_journal_paper_doi               10.1021/ic100103k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H27 As Mn N4 O9 S'
_chemical_formula_weight         749.48
_chemical_name_systematic
; 
 ? 
;
_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                111.433(4)
_cell_angle_beta                 93.179(2)
_cell_angle_gamma                112.781(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5222(18)
_cell_length_b                   12.801(3)
_cell_length_c                   13.644(2)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3
_cell_volume                     1535.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12001
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3814
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     shelxtl
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0601
_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)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                3867
_reflns_number_total             6571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100103k_si_001_03.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315232
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
Mn1 Mn 0.24611(7) 0.56454(7) 0.26126(6) 0.0383(2) Uani 1 1 d . . .
As1 As 0.29499(5) 0.88160(5) 0.37496(4) 0.04203(17) Uani 1 1 d . . .
S1 S 0.13594(14) 0.80244(12) 0.10675(10) 0.0437(3) Uani 1 1 d . . .
N1 N 0.4515(4) 0.6259(4) 0.2072(3) 0.0415(10) Uani 1 1 d . . .
N2 N 0.2797(4) 0.3854(4) 0.1642(3) 0.0464(10) Uani 1 1 d . . .
N3 N 0.3648(4) 0.5989(4) 0.4239(3) 0.0437(10) Uani 1 1 d . . .
N4 N 0.0894(4) 0.4434(4) 0.3292(3) 0.0445(10) Uani 1 1 d . . .
C1 C 0.1654(5) 0.9370(4) 0.3281(4) 0.0432(12) Uani 1 1 d . . .
C2 C 0.1114(5) 0.9094(4) 0.2229(4) 0.0412(12) Uani 1 1 d . . .
C3 C 0.0249(6) 0.9623(5) 0.2008(5) 0.0586(15) Uani 1 1 d . . .
H3A H -0.0126 0.9428 0.1297 0.070 Uiso 1 1 calc R . .
C4 C -0.0043(7) 1.0435(5) 0.2852(6) 0.0730(19) Uani 1 1 d . . .
H4B H -0.0583 1.0811 0.2704 0.088 Uiso 1 1 calc R . .
C5 C 0.0440(7) 1.0688(5) 0.3878(6) 0.078(2) Uani 1 1 d . . .
H5A H 0.0202 1.1209 0.4435 0.093 Uiso 1 1 calc R . .
C6 C 0.1308(6) 1.0168(5) 0.4117(5) 0.0605(16) Uani 1 1 d . . .
H6A H 0.1653 1.0356 0.4832 0.073 Uiso 1 1 calc R . .
C7 C 0.5325(6) 0.7442(5) 0.2253(4) 0.0550(14) Uani 1 1 d . . .
H7A H 0.5001 0.8040 0.2565 0.066 Uiso 1 1 calc R . .
C8 C 0.6625(6) 0.7804(6) 0.1992(5) 0.0687(18) Uani 1 1 d . . .
H8A H 0.7170 0.8639 0.2140 0.082 Uiso 1 1 calc R . .
C9 C 0.7110(6) 0.6955(6) 0.1525(5) 0.0680(17) Uani 1 1 d . . .
H9A H 0.7992 0.7205 0.1355 0.082 Uiso 1 1 calc R . .
C10 C 0.6297(6) 0.5702(5) 0.1294(4) 0.0505(13) Uani 1 1 d . . .
C11 C 0.6708(6) 0.4746(6) 0.0775(5) 0.0604(16) Uani 1 1 d . . .
H11A H 0.7575 0.4949 0.0579 0.072 Uiso 1 1 calc R . .
C12 C 0.5876(6) 0.3555(6) 0.0560(5) 0.0633(16) Uani 1 1 d . . .
H12A H 0.6177 0.2945 0.0224 0.076 Uiso 1 1 calc R . .
C13 C 0.4529(6) 0.3206(5) 0.0838(4) 0.0530(14) Uani 1 1 d . . .
C14 C 0.3612(7) 0.1974(6) 0.0613(5) 0.0679(17) Uani 1 1 d . . .
H14A H 0.3870 0.1336 0.0270 0.082 Uiso 1 1 calc R . .
C15 C 0.2341(7) 0.1704(6) 0.0895(5) 0.0684(17) Uani 1 1 d . . .
H15A H 0.1724 0.0885 0.0745 0.082 Uiso 1 1 calc R . .
C16 C 0.1977(6) 0.2673(5) 0.1409(5) 0.0563(14) Uani 1 1 d . . .
H16A H 0.1107 0.2476 0.1599 0.068 Uiso 1 1 calc R . .
C17 C 0.4080(5) 0.4120(5) 0.1352(4) 0.0413(11) Uani 1 1 d . . .
C18 C 0.4959(5) 0.5384(5) 0.1579(4) 0.0422(12) Uani 1 1 d . . .
C19 C 0.4979(6) 0.6815(6) 0.4741(5) 0.0601(15) Uani 1 1 d . . .
H19A H 0.5507 0.7283 0.4397 0.072 Uiso 1 1 calc R . .
C20 C 0.5623(7) 0.7017(7) 0.5751(5) 0.080(2) Uani 1 1 d . . .
H20A H 0.6556 0.7610 0.6075 0.096 Uiso 1 1 calc R . .
C21 C 0.4868(8) 0.6338(7) 0.6254(5) 0.0745(19) Uani 1 1 d . . .
H21A H 0.5285 0.6456 0.6928 0.089 Uiso 1 1 calc R . .
C22 C 0.3466(7) 0.5462(6) 0.5768(5) 0.0566(15) Uani 1 1 d . . .
C23 C 0.2595(9) 0.4730(7) 0.6261(5) 0.0736(19) Uani 1 1 d . . .
H23A H 0.2986 0.4792 0.6920 0.088 Uiso 1 1 calc R . .
C24 C 0.1234(9) 0.3960(6) 0.5797(6) 0.074(2) Uani 1 1 d . . .
H24A H 0.0690 0.3508 0.6147 0.089 Uiso 1 1 calc R . .
C25 C 0.0588(6) 0.3812(5) 0.4775(5) 0.0546(15) Uani 1 1 d . . .
C26 C -0.0832(7) 0.3055(6) 0.4272(6) 0.072(2) Uani 1 1 d . . .
H26A H -0.1418 0.2594 0.4598 0.086 Uiso 1 1 calc R . .
C27 C -0.1374(6) 0.2980(5) 0.3312(6) 0.0663(17) Uani 1 1 d . . .
H27A H -0.2327 0.2473 0.2972 0.080 Uiso 1 1 calc R . .
C28 C -0.0458(6) 0.3689(5) 0.2842(5) 0.0573(15) Uani 1 1 d . . .
H28A H -0.0828 0.3627 0.2178 0.069 Uiso 1 1 calc R . .
C29 C 0.1425(5) 0.4504(4) 0.4245(4) 0.0436(12) Uani 1 1 d . . .
C30 C 0.2891(6) 0.5339(5) 0.4760(4) 0.0429(12) Uani 1 1 d . . .
O1 O 0.2706(4) 0.8070(4) 0.1372(3) 0.0667(11) Uani 1 1 d . . .
O2 O 0.1226(5) 0.8415(4) 0.0222(3) 0.0823(13) Uani 1 1 d . . .
O3 O 0.0198(4) 0.6805(3) 0.0833(3) 0.0580(10) Uani 1 1 d . . .
O4 O 0.2955(4) 0.9307(4) 0.5110(3) 0.0628(11) Uani 1 1 d . . .
H4A H 0.3772 0.9650 0.5465 0.094 Uiso 1 1 calc R . .
O5 O 0.2276(4) 0.7285(3) 0.3235(3) 0.0544(9) Uani 1 1 d . . .
O6 O 0.4558(3) 0.9588(3) 0.3640(3) 0.0527(9) Uani 1 1 d . . .
O1W O 0.0804(4) 0.5045(3) 0.1242(3) 0.0561(10) Uani 1 1 d . . .
H1WA H 0.0456 0.5568 0.1382 0.084 Uiso 1 1 d R . .
H1WB H 0.0159 0.4332 0.1127 0.084 Uiso 1 1 d R . .
O2W O 0.5362(6) 1.0340(6) 0.1995(5) 0.154(3) Uani 1 1 d . . .
H2WA H 0.6052 1.0193 0.2145 0.231 Uiso 1 1 d R . .
H2WB H 0.5348 1.0922 0.2548 0.231 Uiso 1 1 d R . .
O3W O 0.6112(11) 1.0861(11) 0.0381(10) 0.113(4) Uani 0.50 1 d P . .
O3W' O 0.7982(15) 1.0720(11) 0.1269(10) 0.152(5) Uani 0.50 1 d P . .
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'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 '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
O5 Mn1 O1W 86.98(14) . . ?
O5 Mn1 N1 100.99(15) . . ?
O1W Mn1 N1 105.86(14) . . ?
O5 Mn1 N4 103.16(14) . . ?
O1W Mn1 N4 90.97(15) . . ?
N1 Mn1 N4 151.18(15) . . ?
O5 Mn1 N3 93.55(15) . . ?
O1W Mn1 N3 162.93(15) . . ?
N1 Mn1 N3 90.81(14) . . ?
N4 Mn1 N3 72.28(15) . . ?
O5 Mn1 N2 169.81(14) . . ?
O1W Mn1 N2 88.35(14) . . ?
N1 Mn1 N2 71.64(14) . . ?
N4 Mn1 N2 85.96(14) . . ?
N3 Mn1 N2 93.57(14) . . ?
O5 As1 O6 118.03(18) . . ?
O5 As1 O4 106.34(18) . . ?
O6 As1 O4 107.88(16) . . ?
O5 As1 C1 111.52(19) . . ?
O6 As1 C1 110.90(19) . . ?
O4 As1 C1 100.50(19) . . ?
O1 S1 O2 115.4(3) . . ?
O1 S1 O3 111.7(2) . . ?
O2 S1 O3 111.5(3) . . ?
O1 S1 C2 106.7(2) . . ?
O2 S1 C2 105.9(2) . . ?
O3 S1 C2 104.8(2) . . ?
C7 N1 C18 118.9(4) . . ?
C7 N1 Mn1 123.5(3) . . ?
C18 N1 Mn1 117.6(3) . . ?
C16 N2 C17 117.0(4) . . ?
C16 N2 Mn1 129.1(3) . . ?
C17 N2 Mn1 113.8(3) . . ?
C19 N3 C30 117.3(4) . . ?
C19 N3 Mn1 126.3(3) . . ?
C30 N3 Mn1 116.3(3) . . ?
C28 N4 C29 117.8(4) . . ?
C28 N4 Mn1 126.4(4) . . ?
C29 N4 Mn1 115.8(3) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 As1 126.1(4) . . ?
C6 C1 As1 115.1(4) . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 S1 124.6(4) . . ?
C3 C2 S1 115.2(4) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4B 119.5 . . ?
C3 C4 H4B 119.5 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 120.3(6) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
N1 C7 C8 122.2(5) . . ?
N1 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 123.9(5) . . ?
C9 C10 C18 116.9(5) . . ?
C11 C10 C18 119.2(5) . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C17 117.2(5) . . ?
C14 C13 C12 123.0(5) . . ?
C17 C13 C12 119.7(5) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
N2 C16 C15 123.7(5) . . ?
N2 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
N2 C17 C13 123.0(5) . . ?
N2 C17 C18 117.5(4) . . ?
C13 C17 C18 119.5(5) . . ?
N1 C18 C17 119.1(4) . . ?
N1 C18 C10 121.5(5) . . ?
C17 C18 C10 119.3(5) . . ?
N3 C19 C20 123.6(6) . . ?
N3 C19 H19A 118.2 . . ?
C20 C19 H19A 118.2 . . ?
C21 C20 C19 118.6(6) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C30 117.2(5) . . ?
C21 C22 C23 123.4(6) . . ?
C30 C22 C23 119.3(6) . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C26 C25 C29 117.0(6) . . ?
C26 C25 C24 124.0(6) . . ?
C29 C25 C24 118.9(6) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 118.2(6) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
N4 C28 C27 123.6(6) . . ?
N4 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
N4 C29 C25 122.7(5) . . ?
N4 C29 C30 118.5(4) . . ?
C25 C29 C30 118.8(5) . . ?
N3 C30 C22 122.9(5) . . ?
N3 C30 C29 117.2(4) . . ?
C22 C30 C29 120.0(5) . . ?
S1 O2 O3W' 157.8(4) . 2_675 ?
S1 O3 O1W 119.0(2) . . ?
As1 O4 O6 113.99(18) . 2_676 ?
As1 O4 H4A 109.5 . . ?
O6 O4 H4A 4.5 2_676 . ?
As1 O5 Mn1 151.9(2) . . ?
As1 O6 O2W 128.2(2) . . ?
Mn1 O1W O3 135.45(17) . 2_565 ?
Mn1 O1W O3 120.01(15) . . ?
O3 O1W O3 97.75(14) 2_565 . ?
Mn1 O1W H1WA 109.1 . . ?
O3 O1W H1WA 115.1 2_565 . ?
O3 O1W H1WA 28.0 . . ?
Mn1 O1W H1WB 109.3 . . ?
O3 O1W H1WB 61.1 2_565 . ?
O3 O1W H1WB 121.9 . . ?
H1WA O1W H1WB 109.5 . . ?
O3W O2W O6 175.2(4) . . ?
O3W O2W H2WA 96.6 . . ?
O6 O2W H2WA 80.8 . . ?
O3W O2W H2WB 117.4 . . ?
O6 O2W H2WB 67.3 . . ?
H2WA O2W H2WB 109.5 . . ?
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
Mn1 O5 2.049(3) . ?
Mn1 O1W 2.163(3) . ?
Mn1 N1 2.262(4) . ?
Mn1 N4 2.285(4) . ?
Mn1 N3 2.286(4) . ?
Mn1 N2 2.366(4) . ?
As1 O5 1.643(3) . ?
As1 O6 1.644(3) . ?
As1 O4 1.727(3) . ?
As1 C1 1.938(5) . ?
S1 O1 1.427(4) . ?
S1 O2 1.435(4) . ?
S1 O3 1.465(3) . ?
S1 C2 1.786(5) . ?
N1 C7 1.336(6) . ?
N1 C18 1.347(6) . ?
N2 C16 1.319(6) . ?
N2 C17 1.377(6) . ?
N3 C19 1.329(6) . ?
N3 C30 1.348(6) . ?
N4 C28 1.317(6) . ?
N4 C29 1.345(6) . ?
C1 C2 1.375(7) . ?
C1 C6 1.399(7) . ?
C2 C3 1.405(7) . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.336(9) . ?
C4 H4B 0.9300 . ?
C5 C6 1.407(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.377(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.344(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.413(7) . ?
C10 C18 1.425(6) . ?
C11 C12 1.337(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.430(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.395(8) . ?
C13 C17 1.396(7) . ?
C14 C15 1.362(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.419(7) . ?
C19 C20 1.388(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.349(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.393(8) . ?
C21 H21A 0.9300 . ?
C22 C30 1.399(7) . ?
C22 C23 1.426(8) . ?
C23 C24 1.332(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.429(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(9) . ?
C25 C29 1.420(6) . ?
C26 C27 1.355(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.407(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.439(7) . ?
O2 O3W' 2.679(13) 2_675 ?
O3 O1W 2.790(5) . ?
O4 O6 2.576(5) 2_676 ?
O4 H4A 0.8200 . ?
O6 O2W 2.800(6) . ?
O1W O3 2.752(5) 2_565 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W O3W 2.604(11) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
