#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543597.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_1543597
loop_
_publ_author_name
'Juan Shi'
'Yan-Chang Wang'
'Qiu-Ya Wang'
'Zun-Ting Zhang'
_publ_section_title
;
 Non-covalent interactions promoting assembly of
 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum,
 nickel, magnesium, cadmium)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              259
_journal_page_last               264
_journal_paper_doi               10.1016/j.ica.2013.09.012
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         '2(C17 H12 Br O9 S), H12 Mg O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Mg O26 S2'
_chemical_formula_weight         1112.91
_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
_cell_angle_alpha                95.879(3)
_cell_angle_beta                 104.021(2)
_cell_angle_gamma                104.274(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2735(14)
_cell_length_b                   8.6467(16)
_cell_length_c                   15.725(3)
_cell_measurement_reflns_used    315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.57
_cell_measurement_theta_min      2.47
_cell_volume                     1041.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1578
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5342
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0064(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0728
_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)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                1716
_reflns_number_total             3720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-6.cif
_cod_data_source_block           xb1587
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.012' was
changed to '10.1016/j.ica.2013.09.012'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543597
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
Mg1 Mg 0.0000 0.0000 1.0000 0.0350(11) Uani 1 2 d S . .
O1 O 0.0121(9) 0.2304(9) 0.9706(5) 0.0492(18) Uani 1 1 d D . .
H1C H 0.067(12) 0.283(11) 0.941(6) 0.074 Uiso 1 1 d D . .
H1D H -0.069(9) 0.269(12) 0.971(7) 0.074 Uiso 1 1 d D . .
O2 O 0.1304(8) -0.0450(8) 0.9077(5) 0.0448(17) Uani 1 1 d D . .
H2D H 0.156(10) -0.125(7) 0.923(7) 0.067 Uiso 1 1 d D . .
H2C H 0.211(8) 0.007(9) 0.891(6) 0.067 Uiso 1 1 d D . .
O3 O -0.2381(9) -0.0817(10) 0.9058(5) 0.054(2) Uani 1 1 d D . .
H3C H -0.329(8) -0.148(10) 0.904(7) 0.081 Uiso 1 1 d D . .
H3D H -0.262(14) -0.042(13) 0.861(4) 0.081 Uiso 1 1 d D . .
O13 O 0.4066(9) 0.1782(8) 0.8783(4) 0.0451(17) Uani 1 1 d D . .
H13C H 0.485(9) 0.183(11) 0.923(4) 0.068 Uiso 1 1 d D . .
H13D H 0.370(12) 0.257(8) 0.887(6) 0.068 Uiso 1 1 d D . .
Br1 Br 0.11970(14) 1.00622(14) 0.28259(7) 0.0523(4) Uani 1 1 d . . .
S1A S 0.3136(3) 0.6020(3) 0.89845(14) 0.0320(6) Uani 1 1 d . . .
O10 O 0.2685(7) 0.4349(7) 0.9120(4) 0.0380(16) Uani 1 1 d . . .
O12 O 0.2860(8) 0.7126(7) 0.9672(4) 0.0385(16) Uani 1 1 d . . .
O11 O 0.4868(7) 0.6544(8) 0.8878(4) 0.0441(17) Uani 1 1 d . . .
O9 O -0.0608(7) 0.5057(8) 0.8555(4) 0.0436(17) Uani 1 1 d . . .
O8 O 0.1182(8) 0.8789(8) 0.4526(4) 0.0403(16) Uani 1 1 d . . .
O7 O 0.4486(8) 0.6689(8) 0.6023(4) 0.0450(17) Uani 1 1 d . . .
O6 O 0.6469(7) 0.7230(8) 0.4990(4) 0.0407(16) Uani 1 1 d . . .
H6 H 0.6167 0.6943 0.5422 0.061 Uiso 1 1 calc R . .
O5 O 0.6954(7) 0.8378(7) 0.3443(4) 0.0389(16) Uani 1 1 d . . .
O4 O 0.4478(8) 0.9565(8) 0.2468(4) 0.0406(16) Uani 1 1 d . . .
H4 H 0.5305 0.9320 0.2350 0.061 Uiso 1 1 calc R . .
C17 C -0.2428(12) 0.4703(13) 0.8474(6) 0.052(3) Uani 1 1 d . . .
H17C H -0.3038 0.3746 0.8036 0.078 Uiso 1 1 calc R . .
H17B H -0.2837 0.5598 0.8293 0.078 Uiso 1 1 calc R . .
H17A H -0.2629 0.4528 0.9037 0.078 Uiso 1 1 calc R . .
C13 C -0.0091(12) 0.5525(11) 0.7829(6) 0.034(2) Uani 1 1 d . . .
C14 C -0.1210(12) 0.5434(11) 0.7012(6) 0.038(2) Uani 1 1 d . . .
H14 H -0.2401 0.5007 0.6911 0.046 Uiso 1 1 calc R . .
C15 C -0.0541(12) 0.5982(11) 0.6348(6) 0.038(2) Uani 1 1 d . . .
H15 H -0.1306 0.5882 0.5790 0.045 Uiso 1 1 calc R . .
C10 C 0.1217(11) 0.6679(11) 0.6461(5) 0.030(2) Uani 1 1 d . . .
C11 C 0.2342(12) 0.6684(11) 0.7287(5) 0.036(2) Uani 1 1 d . . .
H11 H 0.3535 0.7088 0.7386 0.043 Uiso 1 1 calc R . .
C12 C 0.1678(11) 0.6084(11) 0.7966(5) 0.031(2) Uani 1 1 d . . .
C7 C 0.0883(11) 0.8169(10) 0.5249(5) 0.033(2) Uani 1 1 d . . .
H7 H -0.0098 0.8290 0.5406 0.040 Uiso 1 1 calc R . .
C8 C 0.1851(11) 0.7399(11) 0.5760(6) 0.037(2) Uani 1 1 d . . .
C9 C 0.3462(11) 0.7291(11) 0.5555(5) 0.035(2) Uani 1 1 d . . .
C5 C 0.3793(10) 0.7926(10) 0.4774(5) 0.026(2) Uani 1 1 d . . .
C6 C 0.2627(10) 0.8628(10) 0.4275(5) 0.027(2) Uani 1 1 d . . .
C1 C 0.2832(11) 0.9181(10) 0.3499(5) 0.031(2) Uani 1 1 d . . .
C2 C 0.4265(12) 0.9052(11) 0.3220(6) 0.036(2) Uani 1 1 d . . .
C3 C 0.5484(12) 0.8379(11) 0.3728(6) 0.035(2) Uani 1 1 d . . .
C4 C 0.5242(11) 0.7830(11) 0.4492(6) 0.033(2) Uani 1 1 d . . .
C16 C 0.7181(12) 0.6879(11) 0.3216(6) 0.045(3) Uiso 1 1 d . . .
H16C H 0.6231 0.6261 0.2720 0.067 Uiso 1 1 calc R . .
H16B H 0.7219 0.6318 0.3714 0.067 Uiso 1 1 calc R . .
H16A H 0.8250 0.7013 0.3057 0.067 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
O3 Mg1 O3 180.000(2) 2_557 .
O3 Mg1 O2 92.3(3) 2_557 2_557
O3 Mg1 O2 87.7(3) . 2_557
O3 Mg1 O2 87.7(3) 2_557 .
O3 Mg1 O2 92.3(3) . .
O2 Mg1 O2 180.000(3) 2_557 .
O3 Mg1 O1 92.0(3) 2_557 .
O3 Mg1 O1 88.0(3) . .
O2 Mg1 O1 88.9(3) 2_557 .
O2 Mg1 O1 91.1(3) . .
O3 Mg1 O1 88.0(3) 2_557 2_557
O3 Mg1 O1 92.0(3) . 2_557
O2 Mg1 O1 91.1(3) 2_557 2_557
O2 Mg1 O1 88.9(3) . 2_557
O1 Mg1 O1 180.00(10) . 2_557
O3 Mg1 H2D 82(2) 2_557 .
O3 Mg1 H2D 98(2) . .
O2 Mg1 H2D 159.8(11) 2_557 .
O2 Mg1 H2D 20.2(11) . .
O1 Mg1 H2D 110.6(11) . .
O1 Mg1 H2D 69.4(11) 2_557 .
Mg1 O1 H1C 131(8) . .
Mg1 O1 H1D 120(8) . .
H1C O1 H1D 106(10) . .
Mg1 O2 H2D 99(6) . .
Mg1 O2 H2C 136(7) . .
H2D O2 H2C 107(8) . .
Mg1 O3 H3C 133(8) . .
Mg1 O3 H3D 123(8) . .
H3C O3 H3D 104(10) . .
H13C O13 H13D 107(9) . .
O11 S1A O10 112.3(4) . .
O11 S1A O12 112.3(4) . .
O10 S1A O12 112.4(3) . .
O11 S1A C12 106.7(4) . .
O10 S1A C12 106.2(4) . .
O12 S1A C12 106.5(4) . .
C13 O9 C17 116.3(7) . .
C7 O8 C6 118.0(7) . .
C4 O6 H6 109.5 . .
C16 O5 C3 116.1(7) . .
C2 O4 H4 109.5 . .
O9 C17 H17C 109.5 . .
O9 C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
O9 C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
H17B C17 H17A 109.5 . .
C14 C13 C12 120.5(8) . .
C14 C13 O9 124.2(8) . .
C12 C13 O9 115.3(8) . .
C15 C14 C13 118.8(8) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C10 123.6(8) . .
C14 C15 H15 118.2 . .
C10 C15 H15 118.2 . .
C15 C10 C11 116.5(8) . .
C15 C10 C8 121.6(8) . .
C11 C10 C8 121.9(8) . .
C10 C11 C12 120.4(8) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 119.9(8) . .
C13 C12 S1A 120.8(6) . .
C11 C12 S1A 119.3(7) . .
C8 C7 O8 126.8(8) . .
C8 C7 H7 116.6 . .
O8 C7 H7 116.6 . .
C7 C8 C10 118.4(8) . .
C7 C8 C9 117.2(8) . .
C10 C8 C9 124.3(8) . .
O7 C9 C5 121.6(8) . .
O7 C9 C8 121.6(8) . .
C5 C9 C8 116.7(8) . .
C6 C5 C4 118.1(8) . .
C6 C5 C9 119.9(7) . .
C4 C5 C9 122.0(8) . .
O8 C6 C1 116.5(8) . .
O8 C6 C5 121.2(7) . .
C1 C6 C5 122.3(8) . .
C2 C1 C6 118.8(8) . .
C2 C1 Br1 120.1(6) . .
C6 C1 Br1 121.1(6) . .
O4 C2 C1 119.6(8) . .
O4 C2 C3 120.6(8) . .
C1 C2 C3 119.7(8) . .
C4 C3 O5 122.7(8) . .
C4 C3 C2 120.3(8) . .
O5 C3 C2 117.0(8) . .
O6 C4 C3 119.3(8) . .
O6 C4 C5 120.0(8) . .
C3 C4 C5 120.7(8) . .
O5 C16 H16C 109.5 . .
O5 C16 H16B 109.5 . .
H16C C16 H16B 109.5 . .
O5 C16 H16A 109.5 . .
H16C C16 H16A 109.5 . .
H16B C16 H16A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.063(7) 2_557
Mg1 O3 2.063(7) .
Mg1 O2 2.067(6) 2_557
Mg1 O2 2.067(6) .
Mg1 O1 2.075(7) .
Mg1 O1 2.075(7) 2_557
Mg1 H2D 2.34(8) .
O1 H1C 0.82(10) .
O1 H1D 0.82(9) .
O2 H2D 0.81(8) .
O2 H2C 0.82(8) .
O3 H3C 0.82(8) .
O3 H3D 0.82(8) .
O13 H13C 0.82(7) .
O13 H13D 0.82(8) .
Br1 C1 1.874(8) .
S1A O11 1.448(6) .
S1A O10 1.452(6) .
S1A O12 1.467(6) .
S1A C12 1.772(8) .
O9 C13 1.377(9) .
O9 C17 1.430(10) .
O8 C7 1.356(9) .
O8 C6 1.380(9) .
O7 C9 1.235(10) .
O6 C4 1.367(10) .
O6 H6 0.8200 .
O5 C16 1.378(10) .
O5 C3 1.395(10) .
O4 C2 1.341(10) .
O4 H4 0.8200 .
C17 H17C 0.9600 .
C17 H17B 0.9600 .
C17 H17A 0.9600 .
C13 C14 1.372(11) .
C13 C12 1.378(11) .
C14 C15 1.368(12) .
C14 H14 0.9300 .
C15 C10 1.390(11) .
C15 H15 0.9300 .
C10 C11 1.402(11) .
C10 C8 1.462(11) .
C11 C12 1.402(11) .
C11 H11 0.9300 .
C7 C8 1.338(12) .
C7 H7 0.9300 .
C8 C9 1.467(12) .
C9 C5 1.453(11) .
C5 C6 1.390(11) .
C5 C4 1.393(11) .
C6 C1 1.389(10) .
C1 C2 1.385(11) .
C2 C3 1.410(12) .
C3 C4 1.376(12) .
C16 H16C 0.9600 .
C16 H16B 0.9600 .
C16 H16A 0.9600 .
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
O1 H1C O10 0.82(10) 2.03(10) 2.812(9) 159(10) .
O1 H1D O12 0.82(9) 2.27(6) 2.992(9) 148(10) 2_567
O2 H2C O13 0.82(8) 1.97(7) 2.771(10) 164(10) .
O2 H2D O12 0.81(8) 2.05(8) 2.841(9) 165(8) 1_545
O3 H3C O11 0.82(8) 1.94(8) 2.732(9) 164(11) 1_445
O3 H3D O4 0.82(8) 2.31(5) 3.063(9) 153(10) 2_566
O3 H3D Br1 0.82(8) 2.79(8) 3.414(7) 134(10) 2_566
O4 H4 O13 0.82 2.17 2.837(8) 138.8 2_666
O6 H6 O7 0.82 1.85 2.573(8) 147.2 .
O13 H13C O12 0.82(7) 2.15(4) 2.934(9) 158(9) 2_667
O13 H13D O10 0.82(8) 1.98(9) 2.796(9) 176(11) .
C15 H15 O6 0.93 2.56 3.328(10) 139.8 1_455
C17 H17B O11 0.96 2.57 3.191(12) 123.0 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C17 O9 C13 C14 -10.2(12) . . . .
C17 O9 C13 C12 171.0(8) . . . .
C12 C13 C14 C15 -3.2(14) . . . .
O9 C13 C14 C15 178.1(8) . . . .
C13 C14 C15 C10 -2.1(14) . . . .
C14 C15 C10 C11 5.2(13) . . . .
C14 C15 C10 C8 -173.5(9) . . . .
C15 C10 C11 C12 -3.2(12) . . . .
C8 C10 C11 C12 175.5(8) . . . .
C14 C13 C12 C11 5.0(13) . . . .
O9 C13 C12 C11 -176.1(8) . . . .
C14 C13 C12 S1A -173.8(7) . . . .
O9 C13 C12 S1A 5.1(11) . . . .
C10 C11 C12 C13 -1.7(13) . . . .
C10 C11 C12 S1A 177.1(6) . . . .
O11 S1A C12 C13 174.7(7) . . . .
O10 S1A C12 C13 54.7(8) . . . .
O12 S1A C12 C13 -65.2(8) . . . .
O11 S1A C12 C11 -4.1(8) . . . .
O10 S1A C12 C11 -124.1(7) . . . .
O12 S1A C12 C11 116.0(7) . . . .
C6 O8 C7 C8 0.0(14) . . . .
O8 C7 C8 C10 -174.1(8) . . . .
O8 C7 C8 C9 3.9(15) . . . .
C15 C10 C8 C7 35.5(13) . . . .
C11 C10 C8 C7 -143.2(9) . . . .
C15 C10 C8 C9 -142.4(9) . . . .
C11 C10 C8 C9 38.9(13) . . . .
C7 C8 C9 O7 175.6(9) . . . .
C10 C8 C9 O7 -6.5(15) . . . .
C7 C8 C9 C5 -4.4(13) . . . .
C10 C8 C9 C5 173.5(8) . . . .
O7 C9 C5 C6 -178.6(9) . . . .
C8 C9 C5 C6 1.4(12) . . . .
O7 C9 C5 C4 2.7(14) . . . .
C8 C9 C5 C4 -177.3(8) . . . .
C7 O8 C6 C1 175.9(7) . . . .
C7 O8 C6 C5 -3.3(12) . . . .
C4 C5 C6 O8 -178.8(7) . . . .
C9 C5 C6 O8 2.4(13) . . . .
C4 C5 C6 C1 2.1(13) . . . .
C9 C5 C6 C1 -176.7(8) . . . .
O8 C6 C1 C2 179.8(8) . . . .
C5 C6 C1 C2 -1.1(13) . . . .
O8 C6 C1 Br1 -1.0(11) . . . .
C5 C6 C1 Br1 178.1(7) . . . .
C6 C1 C2 O4 179.4(8) . . . .
Br1 C1 C2 O4 0.2(12) . . . .
C6 C1 C2 C3 -0.5(14) . . . .
Br1 C1 C2 C3 -179.7(7) . . . .
C16 O5 C3 C4 64.0(11) . . . .
C16 O5 C3 C2 -119.0(9) . . . .
O4 C2 C3 C4 -178.9(8) . . . .
C1 C2 C3 C4 1.0(14) . . . .
O4 C2 C3 O5 4.1(13) . . . .
C1 C2 C3 O5 -176.0(8) . . . .
O5 C3 C4 O6 -1.1(13) . . . .
C2 C3 C4 O6 -177.9(8) . . . .
O5 C3 C4 C5 176.9(8) . . . .
C2 C3 C4 C5 0.1(14) . . . .
C6 C5 C4 O6 176.4(8) . . . .
C9 C5 C4 O6 -4.8(13) . . . .
C6 C5 C4 C3 -1.5(13) . . . .
C9 C5 C4 C3 177.2(8) . . . .
