#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:08:46 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/04/7040485.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_7040485
loop_
_publ_author_name
'Li, Chuan-Ti'
'Zhao, Yi-Fan'
'Hu, Huai-Ming'
'Zhao, Hui'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Lanthanide coordination frameworks constructed from
 3,3',4,4'-diphenylsulfonetetracarboxylic and 1,10-phenanthroline:
 synthesis, crystal structures and luminescence properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15436
_journal_paper_doi               10.1039/c6dt02646j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C16 H7 Ho O12 S, O0.50, O0.50'
_chemical_formula_sum            'C16 H7 Ho O13 S'
_chemical_formula_weight         604.21
_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
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2016-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.324(3)
_cell_angle_beta                 94.741(3)
_cell_angle_gamma                93.886(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8683(11)
_cell_length_b                   13.161(3)
_cell_length_c                   13.719(3)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.68
_cell_volume                     984.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_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            4827
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.600
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0566
_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)+(0.0310P)²+7.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3116
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02646j2.cif
_cod_data_source_block           nw1974_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040480--7040491.cif.
;
_cod_original_cell_volume        984.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040485
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
Ho1 Ho 0.87353(8) 0.36143(4) 0.36307(3) 0.01660(16) Uani 1 1 d .
S1 S 0.9650(4) 0.8851(2) 0.25143(19) 0.0244(6) Uani 1 1 d .
O1 O 0.6846(12) 0.5026(5) 0.3295(5) 0.0262(16) Uani 1 1 d .
O2 O 0.8957(12) 0.5792(6) 0.4778(5) 0.0283(17) Uani 1 1 d .
O3 O 0.4120(12) 0.6189(5) 0.5186(5) 0.0255(16) Uani 1 1 d .
O4 O 0.2584(12) 0.7739(6) 0.5696(6) 0.0304(17) Uani 1 1 d .
O5 O 0.4526(13) 0.7422(6) -0.2420(6) 0.0374(19) Uani 1 1 d .
O6 O 0.1776(12) 0.6775(6) -0.1742(5) 0.0279(16) Uani 1 1 d .
O7 O 0.1568(13) 0.9088(6) -0.0729(6) 0.0346(18) Uani 1 1 d .
O8 O 0.2163(13) 0.9979(6) 0.0995(6) 0.0351(19) Uani 1 1 d .
H8 H 0.0919 1.0198 0.0898 0.053 Uiso 1 1 calc R
O9 O 1.1699(12) 0.8307(7) 0.2330(6) 0.0361(19) Uani 1 1 d .
O10 O 0.9797(13) 1.0011(6) 0.2950(6) 0.0341(18) Uani 1 1 d .
C1 C 0.7643(16) 0.5862(7) 0.4036(7) 0.018(2) Uani 1 1 d .
C2 C 0.7126(16) 0.6950(7) 0.4014(7) 0.018(2) Uani 1 1 d .
C3 C 0.8447(18) 0.7353(8) 0.3402(8) 0.025(2) Uani 1 1 d .
H3 H 0.9575 0.6956 0.3055 0.030 Uiso 1 1 calc R
C4 C 0.8071(17) 0.8351(8) 0.3313(8) 0.025(2) Uani 1 1 d .
C5 C 0.6342(18) 0.8944(8) 0.3812(8) 0.027(2) Uani 1 1 d .
H5 H 0.6077 0.9609 0.3750 0.032 Uiso 1 1 calc R
C6 C 0.5061(18) 0.8525(8) 0.4390(8) 0.027(2) Uani 1 1 d .
H6 H 0.3891 0.8909 0.4713 0.032 Uiso 1 1 calc R
C7 C 0.5432(16) 0.7537(8) 0.4520(8) 0.023(2) Uani 1 1 d .
C8 C 0.3985(16) 0.7145(8) 0.5174(7) 0.020(2) Uani 1 1 d .
C9 C 0.3687(18) 0.7313(8) -0.1636(8) 0.025(2) Uani 1 1 d .
C10 C 0.5125(18) 0.7757(8) -0.0588(8) 0.029(2) Uani 1 1 d .
C11 C 0.7025(19) 0.7239(9) -0.0474(8) 0.032(3) Uani 1 1 d .
H11 H 0.7383 0.6665 -0.1045 0.039 Uiso 1 1 calc R
C12 C 0.8420(19) 0.7543(8) 0.0459(8) 0.030(2) Uani 1 1 d .
H12 H 0.9696 0.7179 0.0523 0.037 Uiso 1 1 calc R
C13 C 0.7866(17) 0.8417(8) 0.1314(7) 0.021(2) Uani 1 1 d .
C14 C 0.5993(17) 0.8975(8) 0.1214(8) 0.024(2) Uani 1 1 d .
H14 H 0.5672 0.9565 0.1778 0.028 Uiso 1 1 calc R
C15 C 0.4586(16) 0.8646(7) 0.0261(8) 0.021(2) Uani 1 1 d .
C16 C 0.2604(17) 0.9257(8) 0.0140(8) 0.023(2) Uani 1 1 d .
O11 O 1.1999(12) 0.4498(6) 0.3277(6) 0.0333(18) Uani 1 1 d .
O12 O 1.1137(12) 0.2199(5) 0.3073(6) 0.0305(17) Uani 1 1 d .
O13 O 0.231(5) 0.4978(19) 0.9007(18) 0.107(10) Uani 0.50 1 d P
O14 O 0.239(5) 0.564(2) 0.1849(19) 0.123(12) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O2 Ho1 O11 77.3(2) 2_766 .
O2 Ho1 O12 86.5(2) 2_766 .
O11 Ho1 O12 77.4(2) . .
O2 Ho1 O1 113.4(2) 2_766 .
O11 Ho1 O1 83.5(2) . .
O12 Ho1 O1 148.6(2) . .
O2 Ho1 O4 80.5(3) 2_766 2_666
O11 Ho1 O4 144.6(3) . 2_666
O12 Ho1 O4 74.0(2) . 2_666
O1 Ho1 O4 131.1(2) . 2_666
O2 Ho1 O3 79.4(2) 2_766 2_666
O11 Ho1 O3 143.9(2) . 2_666
O12 Ho1 O3 128.2(2) . 2_666
O1 Ho1 O3 80.9(2) . 2_666
O4 Ho1 O3 54.7(2) 2_666 2_666
O2 Ho1 O5 154.0(3) 2_766 2_665
O11 Ho1 O5 128.0(3) . 2_665
O12 Ho1 O5 93.6(3) . 2_665
O1 Ho1 O5 78.8(3) . 2_665
O4 Ho1 O5 74.7(3) 2_666 2_665
O3 Ho1 O5 80.2(2) 2_666 2_665
O2 Ho1 O6 150.8(2) 2_766 2_665
O11 Ho1 O6 74.5(2) . 2_665
O12 Ho1 O6 80.1(2) . 2_665
O1 Ho1 O6 70.9(2) . 2_665
O4 Ho1 O6 119.7(2) 2_666 2_665
O3 Ho1 O6 129.0(2) 2_666 2_665
O5 Ho1 O6 53.6(2) 2_665 2_665
O2 Ho1 O2 64.0(3) 2_766 .
O11 Ho1 O2 71.5(2) . .
O12 Ho1 O2 140.8(2) . .
O1 Ho1 O2 49.4(2) . .
O4 Ho1 O2 121.8(2) 2_666 .
O3 Ho1 O2 73.6(2) 2_666 .
O5 Ho1 O2 124.3(2) 2_665 .
O6 Ho1 O2 112.8(2) 2_665 .
O2 Ho1 C8 78.9(3) 2_766 2_666
O11 Ho1 C8 156.3(3) . 2_666
O12 Ho1 C8 101.0(3) . 2_666
O1 Ho1 C8 106.3(3) . 2_666
O4 Ho1 C8 27.3(2) 2_666 2_666
O3 Ho1 C8 27.5(2) 2_666 2_666
O5 Ho1 C8 75.6(3) 2_665 2_666
O6 Ho1 C8 129.0(3) 2_665 2_666
O2 Ho1 C8 98.1(2) . 2_666
O2 Ho1 C9 172.8(3) 2_766 2_665
O11 Ho1 C9 101.2(3) . 2_665
O12 Ho1 C9 86.2(3) . 2_665
O1 Ho1 C9 73.2(3) . 2_665
O4 Ho1 C9 97.4(3) 2_666 2_665
O3 Ho1 C9 105.1(3) 2_666 2_665
O5 Ho1 C9 26.9(3) 2_665 2_665
O6 Ho1 C9 26.7(3) 2_665 2_665
O2 Ho1 C9 122.4(2) . 2_665
C8 Ho1 C9 102.4(3) 2_666 2_665
O10 S1 O9 120.3(5) . .
O10 S1 C4 107.1(5) . .
O9 S1 C4 109.1(5) . .
O10 S1 C13 108.0(4) . .
O9 S1 C13 107.4(5) . .
C4 S1 C13 103.7(5) . .
C1 O1 Ho1 103.9(6) . .
C1 O2 Ho1 157.6(6) . 2_766
C1 O2 Ho1 86.4(5) . .
Ho1 O2 Ho1 116.0(3) 2_766 .
C8 O3 Ho1 92.3(6) . 2_666
C8 O4 Ho1 92.8(5) . 2_666
C9 O5 Ho1 93.4(6) . 2_665
C9 O6 Ho1 92.2(6) . 2_665
C16 O8 H8 109.5 . .
O1 C1 O2 120.0(8) . .
O1 C1 C2 119.5(8) . .
O2 C1 C2 120.5(8) . .
C7 C2 C3 120.0(9) . .
C7 C2 C1 124.7(9) . .
C3 C2 C1 115.3(8) . .
C4 C3 C2 119.8(9) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.6(10) . .
C3 C4 S1 120.5(8) . .
C5 C4 S1 118.8(8) . .
C6 C5 C4 118.3(9) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C5 C6 C7 122.7(10) . .
C5 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C2 C7 C6 118.6(10) . .
C2 C7 C8 122.1(9) . .
C6 C7 C8 119.3(9) . .
O4 C8 O3 120.1(9) . .
O4 C8 C7 120.6(8) . .
O3 C8 C7 119.3(8) . .
O4 C8 Ho1 59.9(5) . 2_666
O3 C8 Ho1 60.2(5) . 2_666
C7 C8 Ho1 179.2(7) . 2_666
O6 C9 O5 120.8(9) . .
O6 C9 C10 120.4(9) . .
O5 C9 C10 118.6(9) . .
O6 C9 Ho1 61.2(5) . 2_665
O5 C9 Ho1 59.6(5) . 2_665
C10 C9 Ho1 175.8(7) . 2_665
C11 C10 C15 119.9(9) . .
C11 C10 C9 116.6(9) . .
C15 C10 C9 123.5(9) . .
C10 C11 C12 121.9(10) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C13 118.4(10) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C14 C13 C12 120.8(9) . .
C14 C13 S1 119.4(8) . .
C12 C13 S1 119.7(8) . .
C13 C14 C15 119.8(9) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C10 119.1(9) . .
C14 C15 C16 120.1(9) . .
C10 C15 C16 120.8(9) . .
O7 C16 O8 124.6(9) . .
O7 C16 C15 120.8(9) . .
O8 C16 C15 114.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O2 2.322(7) 2_766
Ho1 O11 2.345(7) .
Ho1 O12 2.364(6) .
Ho1 O1 2.384(7) .
Ho1 O4 2.387(7) 2_666
Ho1 O3 2.392(7) 2_666
Ho1 O5 2.414(7) 2_665
Ho1 O6 2.448(7) 2_665
Ho1 O2 2.737(7) .
Ho1 C8 2.755(9) 2_666
Ho1 C9 2.793(10) 2_665
S1 O10 1.427(7) .
S1 O9 1.437(8) .
S1 C4 1.754(11) .
S1 C13 1.764(9) .
O1 C1 1.240(11) .
O2 C1 1.258(11) .
O2 Ho1 2.322(7) 2_766
O3 C8 1.272(11) .
O3 Ho1 2.392(7) 2_666
O4 C8 1.263(11) .
O4 Ho1 2.387(7) 2_666
O5 C9 1.267(12) .
O5 Ho1 2.414(7) 2_665
O6 C9 1.254(12) .
O6 Ho1 2.448(7) 2_665
O7 C16 1.233(12) .
O8 C16 1.287(12) .
O8 H8 0.8200 .
C1 C2 1.494(12) .
C2 C7 1.383(13) .
C2 C3 1.396(13) .
C3 C4 1.390(13) .
C3 H3 0.9300 .
C4 C5 1.400(14) .
C5 C6 1.359(14) .
C5 H5 0.9300 .
C6 C7 1.401(14) .
C6 H6 0.9300 .
C7 C8 1.476(13) .
C8 Ho1 2.755(9) 2_666
C9 C10 1.507(14) .
C9 Ho1 2.793(10) 2_665
C10 C11 1.372(14) .
C10 C15 1.411(14) .
C11 C12 1.377(14) .
C11 H11 0.9300 .
C12 C13 1.408(14) .
C12 H12 0.9300 .
C13 C14 1.386(14) .
C14 C15 1.399(13) .
C14 H14 0.9300 .
C15 C16 1.488(13) .
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_4
O2 Ho1 O1 C1 5.2(7) 2_766 .
O11 Ho1 O1 C1 -67.9(6) . .
O12 Ho1 O1 C1 -120.5(6) . .
O4 Ho1 O1 C1 103.2(6) 2_666 .
O3 Ho1 O1 C1 79.4(6) 2_666 .
O5 Ho1 O1 C1 161.1(6) 2_665 .
O6 Ho1 O1 C1 -143.7(6) 2_665 .
O2 Ho1 O1 C1 3.2(5) . .
C8 Ho1 O1 C1 90.0(6) 2_666 .
C9 Ho1 O1 C1 -171.7(7) 2_665 .
O2 Ho1 O2 C1 179.0(7) 2_766 .
O11 Ho1 O2 C1 94.3(6) . .
O12 Ho1 O2 C1 133.6(6) . .
O1 Ho1 O2 C1 -3.1(5) . .
O4 Ho1 O2 C1 -122.2(5) 2_666 .
O3 Ho1 O2 C1 -95.1(5) 2_666 .
O5 Ho1 O2 C1 -29.6(6) 2_665 .
O6 Ho1 O2 C1 30.9(6) 2_665 .
C8 Ho1 O2 C1 -107.6(5) 2_666 .
C9 Ho1 O2 C1 2.7(6) 2_665 .
O2 Ho1 O2 Ho1 0.0 2_766 2_766
O11 Ho1 O2 Ho1 -84.6(3) . 2_766
O12 Ho1 O2 Ho1 -45.3(5) . 2_766
O1 Ho1 O2 Ho1 178.0(4) . 2_766
O4 Ho1 O2 Ho1 58.8(4) 2_666 2_766
O3 Ho1 O2 Ho1 86.0(3) 2_666 2_766
O5 Ho1 O2 Ho1 151.5(3) 2_665 2_766
O6 Ho1 O2 Ho1 -148.1(3) 2_665 2_766
C8 Ho1 O2 Ho1 73.4(3) 2_666 2_766
C9 Ho1 O2 Ho1 -176.3(3) 2_665 2_766
Ho1 O1 C1 O2 -6.2(10) . .
Ho1 O1 C1 C2 170.8(7) . .
Ho1 O2 C1 O1 -177.3(11) 2_766 .
Ho1 O2 C1 O1 5.2(9) . .
Ho1 O2 C1 C2 6(2) 2_766 .
Ho1 O2 C1 C2 -171.7(8) . .
O1 C1 C2 C7 98.4(12) . .
O2 C1 C2 C7 -84.7(12) . .
O1 C1 C2 C3 -79.6(12) . .
O2 C1 C2 C3 97.3(11) . .
C7 C2 C3 C4 0.7(15) . .
C1 C2 C3 C4 178.8(9) . .
C2 C3 C4 C5 -1.5(15) . .
C2 C3 C4 S1 -178.0(7) . .
O10 S1 C4 C3 -151.5(8) . .
O9 S1 C4 C3 -19.7(10) . .
C13 S1 C4 C3 94.4(9) . .
O10 S1 C4 C5 32.0(9) . .
O9 S1 C4 C5 163.8(8) . .
C13 S1 C4 C5 -82.1(9) . .
C3 C4 C5 C6 0.5(15) . .
S1 C4 C5 C6 177.0(8) . .
C4 C5 C6 C7 1.2(16) . .
C3 C2 C7 C6 1.0(14) . .
C1 C2 C7 C6 -176.9(9) . .
C3 C2 C7 C8 179.8(9) . .
C1 C2 C7 C8 1.9(15) . .
C5 C6 C7 C2 -2.0(15) . .
C5 C6 C7 C8 179.1(9) . .
Ho1 O4 C8 O3 1.1(10) 2_666 .
Ho1 O4 C8 C7 179.2(8) 2_666 .
Ho1 O3 C8 O4 -1.1(10) 2_666 .
Ho1 O3 C8 C7 -179.3(8) 2_666 .
C2 C7 C8 O4 174.1(9) . .
C6 C7 C8 O4 -7.0(14) . .
C2 C7 C8 O3 -7.7(14) . .
C6 C7 C8 O3 171.2(9) . .
C2 C7 C8 Ho1 -57(48) . 2_666
C6 C7 C8 Ho1 122(48) . 2_666
Ho1 O6 C9 O5 -1.0(10) 2_665 .
Ho1 O6 C9 C10 -175.6(8) 2_665 .
Ho1 O5 C9 O6 1.1(10) 2_665 .
Ho1 O5 C9 C10 175.7(8) 2_665 .
O6 C9 C10 C11 106.1(12) . .
O5 C9 C10 C11 -68.5(13) . .
Ho1 C9 C10 C11 -5(11) 2_665 .
O6 C9 C10 C15 -72.8(14) . .
O5 C9 C10 C15 112.5(12) . .
Ho1 C9 C10 C15 176(10) 2_665 .
C15 C10 C11 C12 1.6(17) . .
C9 C10 C11 C12 -177.4(10) . .
C10 C11 C12 C13 -0.4(17) . .
C11 C12 C13 C14 -1.4(15) . .
C11 C12 C13 S1 -178.5(8) . .
O10 S1 C13 C14 -35.8(9) . .
O9 S1 C13 C14 -167.0(8) . .
C4 S1 C13 C14 77.6(9) . .
O10 S1 C13 C12 141.3(8) . .
O9 S1 C13 C12 10.1(9) . .
C4 S1 C13 C12 -105.2(9) . .
C12 C13 C14 C15 2.0(15) . .
S1 C13 C14 C15 179.1(7) . .
C13 C14 C15 C10 -0.9(14) . .
C13 C14 C15 C16 -178.6(9) . .
C11 C10 C15 C14 -0.9(15) . .
C9 C10 C15 C14 178.0(9) . .
C11 C10 C15 C16 176.8(10) . .
C9 C10 C15 C16 -4.3(15) . .
C14 C15 C16 O7 168.7(9) . .
C10 C15 C16 O7 -8.9(15) . .
C14 C15 C16 O8 -8.8(13) . .
C10 C15 C16 O8 173.6(9) . .
