#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:51:38 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175998 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037369.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_7037369
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 O8 Pr S2, 3(H2 O)'
_chemical_formula_sum            'C22 H21 N2 O11 Pr S2'
_chemical_formula_weight         694.44
_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                106.5890(10)
_cell_angle_beta                 110.161(2)
_cell_angle_gamma                99.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2708(2)
_cell_length_b                   11.9699(3)
_cell_length_c                   12.7725(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1220.16(6)
_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 0.998
_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  0.1357
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_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            37191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.989
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3981
_reflns_number_total             4978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_original_cell_volume        1220.16(5)
_cod_database_code               7037369
_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.
;
_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 0.6927(5) 0.3420(4) 0.6423(4) 0.0319(9) Uani 1 1 d .
C2 C 0.7510(5) 0.2731(4) 0.7079(4) 0.0322(9) Uani 1 1 d .
H2 H 0.8586 0.2980 0.7611 0.039 Uiso 1 1 calc R
C3 C 0.6476(5) 0.1654(4) 0.6940(4) 0.0340(9) Uani 1 1 d .
C4 C 0.6981(5) 0.0918(4) 0.7617(4) 0.0361(10) Uani 1 1 d .
H4 H 0.8046 0.1142 0.8162 0.043 Uiso 1 1 calc R
C5 C 0.5940(5) -0.0098(4) 0.7482(4) 0.0355(9) Uani 1 1 d .
C6 C 0.4329(5) -0.0480(4) 0.6636(4) 0.0405(10) Uani 1 1 d .
H6 H 0.3623 -0.1184 0.6545 0.049 Uiso 1 1 calc R
C7 C 0.3809(5) 0.0183(4) 0.5953(4) 0.0392(10) Uani 1 1 d .
H7 H 0.2748 -0.0082 0.5391 0.047 Uiso 1 1 calc R
C8 C 0.4851(5) 0.1274(4) 0.6081(4) 0.0336(9) Uani 1 1 d .
C9 C 0.4295(5) 0.1994(4) 0.5434(4) 0.0334(9) Uani 1 1 d .
H9 H 0.3234 0.1733 0.4872 0.040 Uiso 1 1 calc R
C10 C 0.5283(5) 0.3076(4) 0.5615(3) 0.0303(9) Uani 1 1 d .
C11 C 0.8870(5) 0.6744(4) 0.4389(4) 0.0456(11) Uani 1 1 d .
H11 H 0.9265 0.6440 0.4990 0.055 Uiso 1 1 calc R
C12 C 0.9837(6) 0.7802(5) 0.4445(5) 0.0547(13) Uani 1 1 d .
H12 H 1.0853 0.8181 0.5069 0.066 Uiso 1 1 calc R
C13 C 0.9299(6) 0.8270(5) 0.3599(5) 0.0550(13) Uani 1 1 d .
H13 H 0.9936 0.8980 0.3638 0.066 Uiso 1 1 calc R
C14 C 0.7746(6) 0.7677(4) 0.2637(4) 0.0456(11) Uani 1 1 d .
C15 C 0.7083(7) 0.8139(5) 0.1728(5) 0.0567(13) Uani 1 1 d .
H15 H 0.7697 0.8831 0.1721 0.068 Uiso 1 1 calc R
C16 C 0.5585(7) 0.7589(5) 0.0883(5) 0.0589(14) Uani 1 1 d .
H16 H 0.5154 0.7925 0.0316 0.071 Uiso 1 1 calc R
C17 C 0.4635(6) 0.6490(5) 0.0838(4) 0.0469(12) Uani 1 1 d .
C18 C 0.3070(6) 0.5874(5) -0.0041(4) 0.0564(13) Uani 1 1 d .
H18 H 0.2582 0.6196 -0.0606 0.068 Uiso 1 1 calc R
C19 C 0.2267(6) 0.4804(5) -0.0063(5) 0.0581(14) Uani 1 1 d .
H19 H 0.1237 0.4387 -0.0656 0.070 Uiso 1 1 calc R
C20 C 0.2978(6) 0.4327(5) 0.0798(4) 0.0480(12) Uani 1 1 d .
H20 H 0.2426 0.3583 0.0757 0.058 Uiso 1 1 calc R
C21 C 0.5270(5) 0.5979(4) 0.1689(4) 0.0367(10) Uani 1 1 d .
C22 C 0.6863(5) 0.6615(4) 0.2650(4) 0.0364(10) Uani 1 1 d .
Pr1 Pr 0.54705(3) 0.43137(2) 0.35780(2) 0.03247(10) Uani 1 1 d .
N1 N 0.7414(4) 0.6150(3) 0.3521(3) 0.0361(8) Uani 1 1 d .
N2 N 0.4452(4) 0.4928(3) 0.1686(3) 0.0397(9) Uani 1 1 d .
O1 O 0.9804(3) 0.4979(3) 0.7362(3) 0.0403(7) Uani 1 1 d .
O2 O 0.7499(3) 0.5767(2) 0.7041(2) 0.0364(7) Uani 1 1 d .
O3 O 0.7975(3) 0.4652(3) 0.5346(2) 0.0382(7) Uani 1 1 d .
O4 O 0.4108(4) 0.0634(3) 0.0713(3) 0.0562(9) Uani 1 1 d .
O5 O 0.4180(4) 0.2223(3) 0.2402(3) 0.0476(8) Uani 1 1 d .
O6 O 0.1729(4) 0.0590(3) 0.1088(3) 0.0563(9) Uani 1 1 d .
O7 O 0.4755(3) 0.3860(2) 0.5096(2) 0.0316(6) Uani 1 1 d .
O8 O 0.7371(4) 0.3605(3) 0.2775(3) 0.0507(8) Uani 1 1 d D
H8A H 0.811(5) 0.416(4) 0.285(5) 0.076 Uiso 1 1 d DR
H8B H 0.734(7) 0.295(3) 0.235(5) 0.076 Uiso 1 1 d DR
O9 O 0.7606(5) 0.1484(4) 0.1601(4) 0.0840(13) Uani 1 1 d .
H9A H 0.8110 0.1489 0.1157 0.126 Uiso 1 1 d G
H9B H 0.6822 0.0838 0.1268 0.126 Uiso 1 1 d G
S1 S 0.81672(12) 0.48022(9) 0.65724(9) 0.0325(2) Uani 1 1 d .
S2 S 0.34559(13) 0.09305(9) 0.15888(9) 0.0364(3) Uani 1 1 d .
O10 O 0.9777(6) 0.2209(4) 0.0687(4) 0.0869(13) Uani 1 1 d .
H10A H 0.9763 0.1475 0.0600 0.130 Uiso 1 1 d G
H10B H 1.0548 0.2687 0.1345 0.130 Uiso 1 1 d G
O11 O 1.0368(9) 0.0802(6) 0.2961(5) 0.1210(19) Uani 1 1 d .
H11A H 1.0701 0.1497 0.2939 0.182 Uiso 1 1 d G
H11B H 0.9942 0.0267 0.2254 0.182 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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 121.6(4) . .
C2 C1 S1 121.9(3) . .
C10 C1 S1 116.5(3) . .
C1 C2 H2 120.1 . .
C1 C2 C3 119.7(4) . .
C3 C2 H2 120.1 . .
C2 C3 C4 122.8(4) . .
C2 C3 C8 118.6(4) . .
C8 C3 C4 118.6(4) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(4) . .
C5 C4 H4 119.4 . .
C4 C5 C6 120.6(4) . .
C4 C5 S2 120.6(3) . 2_656
C6 C5 S2 118.8(3) . 2_656
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.3 . .
C6 C7 C8 121.5(4) . .
C8 C7 H7 119.3 . .
C7 C8 C3 118.1(4) . .
C9 C8 C3 120.3(4) . .
C9 C8 C7 121.5(4) . .
C8 C9 H9 119.5 . .
C10 C9 C8 121.0(4) . .
C10 C9 H9 119.5 . .
C9 C10 C1 118.6(4) . .
O7 C10 C1 118.4(3) . .
O7 C10 C9 123.0(3) . .
C12 C11 H11 118.4 . .
N1 C11 H11 118.4 . .
N1 C11 C12 123.3(4) . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.1 . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.8(4) . .
C14 C13 H13 120.1 . .
C15 C14 C13 122.8(4) . .
C22 C14 C13 116.3(4) . .
C22 C14 C15 120.9(5) . .
C14 C15 H15 119.7 . .
C16 C15 C14 120.7(5) . .
C16 C15 H15 119.7 . .
C15 C16 H16 119.5 . .
C15 C16 C17 121.0(5) . .
C17 C16 H16 119.5 . .
C18 C17 C16 123.0(5) . .
C21 C17 C16 120.0(4) . .
C21 C17 C18 117.0(5) . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(5) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.8 . .
C18 C19 C20 120.5(5) . .
C20 C19 H19 119.8 . .
C19 C20 H20 119.5 . .
N2 C20 C19 121.0(5) . .
N2 C20 H20 119.5 . .
C17 C21 C22 119.0(4) . .
N2 C21 C17 123.2(4) . .
N2 C21 C22 117.8(4) . .
C14 C22 C21 118.3(4) . .
N1 C22 C14 123.5(4) . .
N1 C22 C21 118.2(4) . .
N1 Pr1 Pr1 106.08(8) . 2_666
N2 Pr1 Pr1 121.96(8) . 2_666
N2 Pr1 N1 62.41(11) . .
O2 Pr1 Pr1 68.34(6) 2_666 2_666
O2 Pr1 N1 118.05(9) 2_666 .
O2 Pr1 N2 70.08(10) 2_666 .
O3 Pr1 Pr1 75.00(7) . 2_666
O3 Pr1 N1 79.45(10) . .
O3 Pr1 N2 140.88(10) . .
O3 Pr1 O2 142.43(9) . 2_666
O5 Pr1 Pr1 116.56(8) . 2_666
O5 Pr1 N1 137.33(11) . .
O5 Pr1 N2 92.03(11) . .
O5 Pr1 O2 78.36(10) . 2_666
O5 Pr1 O3 112.30(10) . .
O5 Pr1 O7 85.26(10) . .
O5 Pr1 O7 144.23(11) . 2_666
O5 Pr1 O8 75.11(11) . .
O7 Pr1 Pr1 34.79(6) 2_666 2_666
O7 Pr1 Pr1 35.15(6) . 2_666
O7 Pr1 N1 135.76(10) . .
O7 Pr1 N1 75.04(10) 2_666 .
O7 Pr1 N2 144.06(10) . .
O7 Pr1 N2 93.51(10) 2_666 .
O7 Pr1 O2 70.50(9) 2_666 2_666
O7 Pr1 O2 74.29(9) . 2_666
O7 Pr1 O3 84.23(9) 2_666 .
O7 Pr1 O3 71.06(9) . .
O7 Pr1 O7 69.93(10) . 2_666
O7 Pr1 O8 140.60(10) 2_666 .
O7 Pr1 O8 128.57(11) . .
O8 Pr1 Pr1 148.47(9) . 2_666
O8 Pr1 N1 69.29(11) . .
O8 Pr1 N2 84.61(12) . .
O8 Pr1 O2 142.38(10) . 2_666
O8 Pr1 O3 73.49(11) . .
C11 N1 C22 117.2(4) . .
C11 N1 Pr1 122.6(3) . .
C22 N1 Pr1 119.8(3) . .
C20 N2 C21 118.4(4) . .
C20 N2 Pr1 120.3(3) . .
C21 N2 Pr1 120.3(3) . .
S1 O2 Pr1 127.57(15) . 2_666
S1 O3 Pr1 128.06(16) . .
S2 O5 Pr1 174.3(2) . .
C10 O7 Pr1 115.7(2) . 2_666
C10 O7 Pr1 124.5(2) . .
Pr1 O7 Pr1 110.07(10) . 2_666
Pr1 O8 H8A 114(4) . .
Pr1 O8 H8B 133(4) . .
H8A O8 H8B 112(6) . .
H9A O9 H9B 109.4 . .
O1 S1 C1 109.40(18) . .
O1 S1 O2 112.77(18) . .
O1 S1 O3 112.50(18) . .
O2 S1 C1 106.05(18) . .
O3 S1 C1 104.75(18) . .
O3 S1 O2 110.85(17) . .
O4 S2 C5 106.9(2) . 2_656
O4 S2 O5 111.5(2) . .
O4 S2 O6 114.1(2) . .
O5 S2 C5 104.83(19) . 2_656
O6 S2 C5 106.9(2) . 2_656
O6 S2 O5 112.0(2) . .
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 1.379(5) .
C1 C10 1.424(6) .
C1 S1 1.773(4) .
C2 H2 0.9300 .
C2 C3 1.401(6) .
C3 C4 1.426(6) .
C3 C8 1.426(6) .
C4 H4 0.9300 .
C4 C5 1.351(6) .
C5 C6 1.411(6) .
C5 S2 1.765(4) 2_656
C6 H6 0.9300 .
C6 C7 1.362(6) .
C7 H7 0.9300 .
C7 C8 1.422(6) .
C8 C9 1.396(6) .
C9 H9 0.9300 .
C9 C10 1.366(5) .
C10 O7 1.356(4) .
C11 H11 0.9300 .
C11 C12 1.395(6) .
C11 N1 1.328(5) .
C12 H12 0.9300 .
C12 C13 1.341(7) .
C13 H13 0.9300 .
C13 C14 1.427(7) .
C14 C15 1.420(7) .
C14 C22 1.403(6) .
C15 H15 0.9300 .
C15 C16 1.338(8) .
C16 H16 0.9300 .
C16 C17 1.433(7) .
C17 C18 1.402(7) .
C17 C21 1.400(6) .
C18 H18 0.9300 .
C18 C19 1.359(7) .
C19 H19 0.9300 .
C19 C20 1.397(7) .
C20 H20 0.9300 .
C20 N2 1.348(6) .
C21 C22 1.455(6) .
C21 N2 1.357(6) .
C22 N1 1.365(5) .
Pr1 Pr1 3.9873(4) 2_666
Pr1 N1 2.641(3) .
Pr1 N2 2.634(4) .
Pr1 O2 2.566(3) 2_666
Pr1 O3 2.493(3) .
Pr1 O5 2.364(3) .
Pr1 O7 2.444(3) 2_666
Pr1 O7 2.422(3) .
Pr1 O8 2.473(3) .
O1 S1 1.443(3) .
O2 Pr1 2.566(3) 2_666
O2 S1 1.473(3) .
O3 S1 1.467(3) .
O4 S2 1.432(3) .
O5 S2 1.478(3) .
O6 S2 1.439(3) .
O7 Pr1 2.444(3) 2_666
O8 H8A 0.83(2) .
O8 H8B 0.81(2) .
O9 H9A 0.8507 .
O9 H9B 0.8508 .
S2 C5 1.765(4) 2_656
O10 H10A 0.8515 .
O10 H10B 0.8509 .
O11 H11A 0.8511 .
O11 H11B 0.8508 .
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 -177.8(4) . .
C1 C2 C3 C8 2.6(6) . .
C1 C10 O7 Pr1 -71.8(4) . 2_666
C1 C10 O7 Pr1 70.5(4) . .
C2 C1 C10 C9 -4.3(6) . .
C2 C1 C10 O7 173.1(4) . .
C2 C1 S1 O1 5.2(4) . .
C2 C1 S1 O2 -116.6(3) . .
C2 C1 S1 O3 126.1(3) . .
C2 C3 C4 C5 178.3(4) . .
C2 C3 C8 C7 -179.6(4) . .
C2 C3 C8 C9 -2.9(6) . .
C3 C4 C5 C6 1.9(7) . .
C3 C4 C5 S2 -174.9(3) . 2_656
C3 C8 C9 C10 -0.5(6) . .
C4 C3 C8 C7 0.8(6) . .
C4 C3 C8 C9 177.5(4) . .
C4 C5 C6 C7 -0.5(7) . .
C5 C6 C7 C8 -0.9(7) . .
C6 C7 C8 C3 0.7(6) . .
C6 C7 C8 C9 -176.0(4) . .
C7 C8 C9 C10 176.1(4) . .
C8 C3 C4 C5 -2.1(6) . .
C8 C9 C10 C1 4.0(6) . .
C8 C9 C10 O7 -173.3(4) . .
C9 C10 O7 Pr1 105.5(4) . 2_666
C9 C10 O7 Pr1 -112.2(4) . .
C10 C1 C2 C3 1.0(6) . .
C10 C1 S1 O1 -176.5(3) . .
C10 C1 S1 O2 61.6(3) . .
C10 C1 S1 O3 -55.7(3) . .
C11 C12 C13 C14 -0.7(8) . .
C12 C11 N1 C22 0.0(7) . .
C12 C11 N1 Pr1 -172.2(4) . .
C12 C13 C14 C15 178.3(5) . .
C12 C13 C14 C22 0.4(7) . .
C13 C14 C15 C16 -176.1(5) . .
C13 C14 C22 C21 179.9(4) . .
C13 C14 C22 N1 0.2(7) . .
C14 C15 C16 C17 -2.8(8) . .
C14 C22 N1 C11 -0.4(6) . .
C14 C22 N1 Pr1 172.1(3) . .
C15 C14 C22 C21 1.9(7) . .
C15 C14 C22 N1 -177.7(4) . .
C15 C16 C17 C18 -179.1(5) . .
C15 C16 C17 C21 0.2(8) . .
C16 C17 C18 C19 176.8(5) . .
C16 C17 C21 C22 3.4(7) . .
C16 C17 C21 N2 -178.7(4) . .
C17 C18 C19 C20 1.4(8) . .
C17 C21 C22 C14 -4.4(6) . .
C17 C21 C22 N1 175.2(4) . .
C17 C21 N2 C20 2.4(6) . .
C17 C21 N2 Pr1 -166.1(3) . .
C18 C17 C21 C22 -177.2(4) . .
C18 C17 C21 N2 0.7(7) . .
C18 C19 C20 N2 1.8(8) . .
C19 C20 N2 C21 -3.6(7) . .
C19 C20 N2 Pr1 164.8(4) . .
C21 C17 C18 C19 -2.5(7) . .
C21 C22 N1 C11 180.0(4) . .
C21 C22 N1 Pr1 -7.6(5) . .
C22 C14 C15 C16 1.7(8) . .
C22 C21 N2 C20 -179.7(4) . .
C22 C21 N2 Pr1 11.9(5) . .
Pr1 O2 S1 C1 -41.1(2) 2_666 .
Pr1 O2 S1 O1 -160.83(17) 2_666 .
Pr1 O2 S1 O3 72.0(2) 2_666 .
Pr1 O3 S1 C1 61.1(2) . .
Pr1 O3 S1 O1 179.85(18) . .
Pr1 O3 S1 O2 -52.8(2) . .
N1 C11 C12 C13 0.6(8) . .
N2 C21 C22 C14 177.6(4) . .
N2 C21 C22 N1 -2.8(6) . .
S1 C1 C2 C3 179.1(3) . .
S1 C1 C10 C9 177.4(3) . .
S1 C1 C10 O7 -5.2(5) . .
S2 C5 C6 C7 176.4(3) 2_656 .
