#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:51:38 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175998 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037370.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_7037370
loop_
_publ_author_name
'D'Vries, Richard F'
'Gomez, German E.'
'Hodak, José H'
'Soler-Illia, Galo J A A'
'Ellena, Javier'
_publ_section_title
;
 Tuning the structure, dimensionality and luminescent properties of
 lanthanide metal-organic frameworks under ancillary ligand influence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              646
_journal_page_last               656
_journal_paper_doi               10.1039/c5dt04033g
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C22 H15 N2 Nd O8 S2, 3(H2 O)'
_chemical_formula_sum            'C22 H21 N2 Nd O11 S2'
_chemical_formula_weight         697.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                106.629(2)
_cell_angle_beta                 110.177(2)
_cell_angle_gamma                99.313(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2648(3)
_cell_length_b                   11.9499(3)
_cell_length_c                   12.7485(5)
_cell_measurement_reflns_used    20683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     1214.98(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.285
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3465
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_original_cell_volume        1214.98(7)
_cod_database_code               7037370
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C1 C 0.6920(8) 0.3415(5) 0.6428(6) 0.0248(14) Uani 1 1 d .
C2 C 0.7523(8) 0.2735(5) 0.7080(6) 0.0254(14) Uani 1 1 d .
H2 H 0.8601 0.2986 0.7609 0.031 Uiso 1 1 calc R
C3 C 0.6475(8) 0.1639(6) 0.6934(6) 0.0279(15) Uani 1 1 d .
C4 C 0.6977(8) 0.0919(5) 0.7620(6) 0.0296(15) Uani 1 1 d .
H4 H 0.8039 0.1151 0.8176 0.036 Uiso 1 1 calc R
C5 C 0.5930(8) -0.0108(5) 0.7476(6) 0.0267(14) Uani 1 1 d .
C6 C 0.4326(8) -0.0493(6) 0.6632(6) 0.0335(16) Uani 1 1 d .
H6 H 0.3622 -0.1201 0.6538 0.040 Uiso 1 1 calc R
C7 C 0.3801(8) 0.0179(6) 0.5946(6) 0.0351(16) Uani 1 1 d .
H7 H 0.2741 -0.0084 0.5381 0.042 Uiso 1 1 calc R
C8 C 0.4847(7) 0.1268(5) 0.6082(6) 0.0250(14) Uani 1 1 d .
C9 C 0.4292(8) 0.1999(5) 0.5430(6) 0.0269(14) Uani 1 1 d .
H9 H 0.3233 0.1738 0.4863 0.032 Uiso 1 1 calc R
C10 C 0.5277(7) 0.3081(5) 0.5614(5) 0.0238(14) Uani 1 1 d .
C11 C 0.8863(8) 0.6747(6) 0.4405(7) 0.0386(17) Uani 1 1 d .
H11 H 0.9247 0.6446 0.5012 0.046 Uiso 1 1 calc R
C12 C 0.9839(9) 0.7799(7) 0.4464(8) 0.049(2) Uani 1 1 d .
H12 H 1.0854 0.8182 0.5090 0.059 Uiso 1 1 calc R
C13 C 0.9285(9) 0.8262(7) 0.3589(7) 0.047(2) Uani 1 1 d .
H13 H 0.9923 0.8965 0.3617 0.057 Uiso 1 1 calc R
C14 C 0.7744(9) 0.7673(6) 0.2644(7) 0.0362(17) Uani 1 1 d .
C15 C 0.7083(10) 0.8136(7) 0.1732(7) 0.0460(19) Uani 1 1 d .
H15 H 0.7695 0.8828 0.1722 0.055 Uiso 1 1 calc R
C16 C 0.5577(12) 0.7576(7) 0.0883(8) 0.053(2) Uani 1 1 d .
H16 H 0.5142 0.7905 0.0309 0.064 Uiso 1 1 calc R
C17 C 0.4632(9) 0.6480(7) 0.0847(6) 0.0386(17) Uani 1 1 d .
C18 C 0.3074(10) 0.5867(8) -0.0031(7) 0.052(2) Uani 1 1 d .
H18 H 0.2596 0.6195 -0.0596 0.062 Uiso 1 1 calc R
C19 C 0.2242(9) 0.4786(8) -0.0070(7) 0.048(2) Uani 1 1 d .
H19 H 0.1205 0.4373 -0.0657 0.058 Uiso 1 1 calc R
C20 C 0.2991(8) 0.4318(8) 0.0799(6) 0.0406(18) Uani 1 1 d .
H20 H 0.2458 0.3562 0.0750 0.049 Uiso 1 1 calc R
C21 C 0.5274(8) 0.5974(6) 0.1701(6) 0.0299(15) Uani 1 1 d .
C22 C 0.6837(8) 0.6600(6) 0.2637(6) 0.0292(15) Uani 1 1 d .
Nd1 Nd 0.54682(4) 0.43199(3) 0.35830(3) 0.02728(14) Uani 1 1 d .
N1 N 0.7415(6) 0.6152(5) 0.3528(5) 0.0278(12) Uani 1 1 d .
N2 N 0.4446(7) 0.4919(5) 0.1696(5) 0.0309(13) Uani 1 1 d .
O1 O 0.9787(5) 0.4977(4) 0.7348(4) 0.0328(11) Uani 1 1 d .
O2 O 0.7496(5) 0.5769(4) 0.7037(4) 0.0301(10) Uani 1 1 d .
O3 O 0.7953(5) 0.4645(4) 0.5327(4) 0.0310(10) Uani 1 1 d .
O4 O 0.4109(7) 0.0655(4) 0.0714(5) 0.0496(14) Uani 1 1 d .
O5 O 0.4178(6) 0.2229(4) 0.2401(4) 0.0383(12) Uani 1 1 d .
O6 O 0.1731(6) 0.0609(4) 0.1099(5) 0.0480(14) Uani 1 1 d .
O7 O 0.4749(5) 0.3858(3) 0.5087(4) 0.0242(9) Uani 1 1 d .
O8 O 0.7352(6) 0.3609(4) 0.2778(5) 0.0428(13) Uani 1 1 d D
H8A H 0.808(7) 0.406(6) 0.272(8) 0.064 Uiso 1 1 d DR
H8B H 0.718(10) 0.287(3) 0.241(7) 0.064 Uiso 1 1 d DR
O9 O 0.7604(8) 0.1484(6) 0.1599(6) 0.0723(19) Uani 1 1 d .
H9A H 0.8048 0.1668 0.1164 0.108 Uiso 1 1 d G
H9B H 0.6735 0.0910 0.1156 0.108 Uiso 1 1 d G
S1 S 0.81541(19) 0.47984(14) 0.65639(15) 0.0258(4) Uani 1 1 d .
S2 S 0.3455(2) 0.09445(14) 0.15946(15) 0.0294(4) Uani 1 1 d .
O10 O 0.9767(8) 0.2207(6) 0.0684(7) 0.078(2) Uani 1 1 d .
H10A H 0.9882 0.1513 0.0673 0.117 Uiso 1 1 d G
H10B H 1.0563 0.2764 0.1270 0.117 Uiso 1 1 d G
O11 O 1.0358(12) 0.0797(10) 0.2955(9) 0.108(3) Uani 1 1 d .
H11A H 1.0819 0.0776 0.2480 0.163 Uiso 1 1 d G
H11B H 0.9616 0.1135 0.2780 0.163 Uiso 1 1 d G
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'
Nd Nd -0.1943 3.0179 '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'
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
C2 C1 C10 123.0(6) . .
C2 C1 S1 121.6(5) . .
C10 C1 S1 115.4(4) . .
C1 C2 H2 120.6 . .
C1 C2 C3 118.9(6) . .
C3 C2 H2 120.6 . .
C2 C3 C8 118.6(5) . .
C4 C3 C2 122.5(6) . .
C4 C3 C8 118.9(6) . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.9(6) . .
C5 C4 H4 119.6 . .
C4 C5 C6 120.9(6) . .
C4 C5 S2 120.3(5) . 2_656
C6 C5 S2 118.7(5) . 2_656
C5 C6 H6 120.2 . .
C7 C6 C5 119.7(6) . .
C7 C6 H6 120.1 . .
C6 C7 H7 119.4 . .
C6 C7 C8 121.2(6) . .
C8 C7 H7 119.4 . .
C7 C8 C3 118.4(6) . .
C9 C8 C3 120.2(6) . .
C9 C8 C7 121.4(6) . .
C8 C9 H9 119.4 . .
C10 C9 C8 121.3(6) . .
C10 C9 H9 119.4 . .
C9 C10 C1 117.9(5) . .
O7 C10 C1 119.2(5) . .
O7 C10 C9 122.8(6) . .
C12 C11 H11 118.4 . .
N1 C11 H11 118.4 . .
N1 C11 C12 123.3(7) . .
C11 C12 H12 120.5 . .
C13 C12 C11 119.1(7) . .
C13 C12 H12 120.5 . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0(7) . .
C14 C13 H13 120.0 . .
C13 C14 C15 122.4(7) . .
C13 C14 C22 117.6(6) . .
C22 C14 C15 120.0(7) . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.2(7) . .
C16 C15 H15 119.9 . .
C15 C16 H16 119.5 . .
C15 C16 C17 121.1(7) . .
C17 C16 H16 119.5 . .
C18 C17 C16 122.5(7) . .
C18 C17 C21 117.5(7) . .
C21 C17 C16 120.0(7) . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.6(7) . .
C19 C18 H18 119.7 . .
C18 C19 H19 120.8 . .
C18 C19 C20 118.4(7) . .
C20 C19 H19 120.8 . .
C19 C20 H20 118.8 . .
N2 C20 C19 122.4(7) . .
N2 C20 H20 118.8 . .
C17 C21 C22 119.0(6) . .
N2 C21 C17 122.6(6) . .
N2 C21 C22 118.4(6) . .
C14 C22 C21 119.6(6) . .
N1 C22 C14 121.5(6) . .
N1 C22 C21 118.9(5) . .
N1 Nd1 Nd1 106.28(11) . 2_666
N2 Nd1 Nd1 122.19(12) . 2_666
N2 Nd1 N1 62.80(17) . .
O2 Nd1 Nd1 68.43(10) 2_666 2_666
O2 Nd1 N1 118.43(14) 2_666 .
O2 Nd1 N2 70.05(15) 2_666 .
O3 Nd1 Nd1 75.31(10) . 2_666
O3 Nd1 N1 79.31(15) . .
O3 Nd1 N2 141.03(15) . .
O3 Nd1 O2 142.76(14) . 2_666
O5 Nd1 Nd1 116.54(12) . 2_666
O5 Nd1 N1 137.15(16) . .
O5 Nd1 N2 91.59(16) . .
O5 Nd1 O2 78.12(15) . 2_666
O5 Nd1 O3 112.16(15) . .
O5 Nd1 O7 85.08(15) . .
O5 Nd1 O7 144.34(16) . 2_666
O5 Nd1 O8 74.94(17) . .
O7 Nd1 Nd1 34.82(9) 2_666 2_666
O7 Nd1 Nd1 35.25(9) . 2_666
O7 Nd1 N1 136.07(15) . .
O7 Nd1 N1 75.17(14) 2_666 .
O7 Nd1 N2 143.91(15) . .
O7 Nd1 N2 93.91(15) 2_666 .
O7 Nd1 O2 70.85(13) 2_666 2_666
O7 Nd1 O2 74.11(13) . 2_666
O7 Nd1 O3 84.36(14) 2_666 .
O7 Nd1 O3 71.44(14) . .
O7 Nd1 O7 70.08(14) . 2_666
O7 Nd1 O8 140.65(15) 2_666 .
O7 Nd1 O8 128.53(16) . .
O8 Nd1 Nd1 148.55(14) . 2_666
O8 Nd1 N1 69.22(16) . .
O8 Nd1 N2 84.51(18) . .
O8 Nd1 O2 142.12(16) . 2_666
O8 Nd1 O3 73.28(17) . .
C11 N1 C22 118.6(5) . .
C11 N1 Nd1 122.3(4) . .
C22 N1 Nd1 118.6(4) . .
C20 N2 C21 118.3(6) . .
C20 N2 Nd1 121.1(4) . .
C21 N2 Nd1 119.8(4) . .
S1 O2 Nd1 127.1(2) . 2_666
S1 O3 Nd1 128.0(2) . .
S2 O5 Nd1 174.6(3) . .
C10 O7 Nd1 115.0(3) . 2_666
C10 O7 Nd1 124.9(3) . .
Nd1 O7 Nd1 109.92(14) . 2_666
Nd1 O8 H8A 124(6) . .
Nd1 O8 H8B 120(6) . .
H8A O8 H8B 114(8) . .
H9A O9 H9B 109.5 . .
O1 S1 C1 109.3(3) . .
O1 S1 O2 112.5(3) . .
O1 S1 O3 112.5(3) . .
O2 S1 C1 106.2(3) . .
O2 S1 O3 110.8(2) . .
O3 S1 C1 105.1(3) . .
O4 S2 C5 106.9(3) . 2_656
O4 S2 O5 110.9(3) . .
O5 S2 C5 105.0(3) . 2_656
O6 S2 C5 107.1(3) . 2_656
O6 S2 O4 114.3(3) . .
O6 S2 O5 112.0(3) . .
H10A O10 H10B 109.5 . .
H11A O11 H11B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.369(8) .
C1 C10 1.425(9) .
C1 S1 1.777(6) .
C2 H2 0.9300 .
C2 C3 1.420(9) .
C3 C4 1.415(8) .
C3 C8 1.424(9) .
C4 H4 0.9300 .
C4 C5 1.358(9) .
C5 C6 1.404(9) .
C5 S2 1.768(6) 2_656
C6 H6 0.9300 .
C6 C7 1.372(9) .
C7 H7 0.9300 .
C7 C8 1.417(9) .
C8 C9 1.408(8) .
C9 H9 0.9300 .
C9 C10 1.363(8) .
C10 O7 1.352(7) .
C11 H11 0.9300 .
C11 C12 1.391(10) .
C11 N1 1.326(8) .
C12 H12 0.9300 .
C12 C13 1.364(10) .
C13 H13 0.9300 .
C13 C14 1.410(10) .
C14 C15 1.421(10) .
C14 C22 1.412(9) .
C15 H15 0.9300 .
C15 C16 1.345(11) .
C16 H16 0.9300 .
C16 C17 1.432(10) .
C17 C18 1.395(11) .
C17 C21 1.397(9) .
C18 H18 0.9300 .
C18 C19 1.372(11) .
C19 H19 0.9300 .
C19 C20 1.404(10) .
C20 H20 0.9300 .
C20 N2 1.339(9) .
C21 C22 1.423(9) .
C21 N2 1.363(8) .
C22 N1 1.372(8) .
Nd1 Nd1 3.9631(7) 2_666
Nd1 N1 2.636(5) .
Nd1 N2 2.614(5) .
Nd1 O2 2.557(4) 2_666
Nd1 O3 2.465(4) .
Nd1 O5 2.362(4) .
Nd1 O7 2.433(4) 2_666
Nd1 O7 2.407(4) .
Nd1 O8 2.458(5) .
O1 S1 1.436(4) .
O2 Nd1 2.557(4) 2_666
O2 S1 1.471(4) .
O3 S1 1.475(5) .
O4 S2 1.436(5) .
O5 S2 1.466(4) .
O6 S2 1.436(5) .
O7 Nd1 2.433(4) 2_666
O8 H8A 0.83(2) .
O8 H8B 0.83(2) .
O9 H9A 0.8496 .
O9 H9B 0.8501 .
S2 C5 1.768(6) 2_656
O10 H10A 0.8499 .
O10 H10B 0.8499 .
O11 H11A 0.8500 .
O11 H11B 0.8495 .
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
C1 C2 C3 C4 -176.4(6) . .
C1 C2 C3 C8 2.2(9) . .
C1 C10 O7 Nd1 -71.8(6) . 2_666
C1 C10 O7 Nd1 69.8(6) . .
C2 C1 C10 C9 -3.9(9) . .
C2 C1 C10 O7 174.1(5) . .
C2 C1 S1 O1 4.5(6) . .
C2 C1 S1 O2 -117.1(5) . .
C2 C1 S1 O3 125.5(5) . .
C2 C3 C4 C5 178.4(6) . .
C2 C3 C8 C7 -179.5(6) . .
C2 C3 C8 C9 -1.9(9) . .
C3 C4 C5 C6 1.0(10) . .
C3 C4 C5 S2 -176.0(5) . 2_656
C3 C8 C9 C10 -1.4(9) . .
C4 C3 C8 C7 -0.8(9) . .
C4 C3 C8 C9 176.8(6) . .
C4 C5 C6 C7 -0.5(10) . .
C5 C6 C7 C8 -0.7(10) . .
C6 C7 C8 C3 1.3(10) . .
C6 C7 C8 C9 -176.3(6) . .
C7 C8 C9 C10 176.1(6) . .
C8 C3 C4 C5 -0.3(10) . .
C8 C9 C10 C1 4.2(9) . .
C8 C9 C10 O7 -173.7(5) . .
C9 C10 O7 Nd1 106.1(6) . 2_666
C9 C10 O7 Nd1 -112.3(6) . .
C10 C1 C2 C3 0.7(9) . .
C10 C1 S1 O1 -176.3(4) . .
C10 C1 S1 O2 62.1(5) . .
C10 C1 S1 O3 -55.3(5) . .
C11 C12 C13 C14 -0.1(12) . .
C12 C11 N1 C22 -0.7(10) . .
C12 C11 N1 Nd1 -172.5(6) . .
C12 C13 C14 C15 177.8(7) . .
C12 C13 C14 C22 -0.9(11) . .
C13 C14 C15 C16 -176.6(7) . .
C13 C14 C22 C21 180.0(6) . .
C13 C14 C22 N1 1.1(10) . .
C14 C15 C16 C17 -2.6(12) . .
C14 C22 N1 C11 -0.3(9) . .
C14 C22 N1 Nd1 171.8(5) . .
C15 C14 C22 C21 1.2(10) . .
C15 C14 C22 N1 -177.7(6) . .
C15 C16 C17 C18 -179.1(8) . .
C15 C16 C17 C21 -0.2(11) . .
C16 C17 C18 C19 176.6(8) . .
C16 C17 C21 C22 3.5(10) . .
C16 C17 C21 N2 -178.5(7) . .
C17 C18 C19 C20 0.4(12) . .
C17 C21 C22 C14 -3.9(9) . .
C17 C21 C22 N1 175.0(6) . .
C17 C21 N2 C20 3.4(10) . .
C17 C21 N2 Nd1 -166.0(5) . .
C18 C17 C21 C22 -177.6(6) . .
C18 C17 C21 N2 0.4(10) . .
C18 C19 C20 N2 3.7(12) . .
C19 C20 N2 C21 -5.5(10) . .
C19 C20 N2 Nd1 163.8(5) . .
C21 C17 C18 C19 -2.3(11) . .
C21 C22 N1 C11 -179.2(6) . .
C21 C22 N1 Nd1 -7.1(7) . .
C22 C14 C15 C16 2.1(11) . .
C22 C21 N2 C20 -178.5(6) . .
C22 C21 N2 Nd1 12.1(8) . .
Nd1 O2 S1 C1 -41.5(4) 2_666 .
Nd1 O2 S1 O1 -161.0(3) 2_666 .
Nd1 O2 S1 O3 72.1(3) 2_666 .
Nd1 O3 S1 C1 61.5(4) . .
Nd1 O3 S1 O1 -179.7(3) . .
Nd1 O3 S1 O2 -52.8(4) . .
N1 C11 C12 C13 0.9(12) . .
N2 C21 C22 C14 177.9(6) . .
N2 C21 C22 N1 -3.2(9) . .
S1 C1 C2 C3 179.8(5) . .
S1 C1 C10 C9 176.9(5) . .
S1 C1 C10 O7 -5.1(7) . .
S2 C5 C6 C7 176.6(5) 2_656 .
