#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:51:38 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175998 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/73/7037367.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_7037367
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 S2 Sm, 3(H2 O)'
_chemical_formula_sum            'C22 H21 N2 O11 S2 Sm'
_chemical_formula_weight         703.88
_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                106.599(8)
_cell_angle_beta                 110.207(7)
_cell_angle_gamma                99.271(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2483(14)
_cell_length_b                   11.9016(15)
_cell_length_c                   12.6880(19)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.45
_cell_volume                     1202.5(3)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.974
_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            14779
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0333 after correction.
The Ratio of minimum to maximum transmission is 0.9077.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0222
_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)+(0.0197P)²+1.8190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4463
_reflns_number_total             4837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04033g2.cif
_cod_data_source_block           Compound8
_cod_depositor_comments
'Adding full bibliography for 7037363--7037371.cif.'
_cod_original_cell_volume        1202.4(3)
_cod_database_code               7037367
_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 0.6932(3) 0.3417(2) 0.6417(3) 0.0170(6) Uani 1 1 d .
C2 C 0.7508(3) 0.2718(3) 0.7059(3) 0.0200(6) Uani 1 1 d .
H2 H 0.8589 0.2962 0.7588 0.024 Uiso 1 1 calc R
C3 C 0.6466(3) 0.1628(2) 0.6922(3) 0.0181(6) Uani 1 1 d .
C4 C 0.6991(4) 0.0910(3) 0.7617(3) 0.0212(6) Uani 1 1 d .
H4 H 0.8057 0.1143 0.8173 0.025 Uiso 1 1 calc R
C5 C 0.5928(4) -0.0127(3) 0.7468(3) 0.0204(6) Uani 1 1 d .
C6 C 0.4316(4) -0.0508(3) 0.6622(3) 0.0254(7) Uani 1 1 d .
H6 H 0.3612 -0.1218 0.6528 0.030 Uiso 1 1 calc R
C7 C 0.3788(4) 0.0162(3) 0.5942(3) 0.0246(7) Uani 1 1 d .
H7 H 0.2722 -0.0099 0.5383 0.030 Uiso 1 1 calc R
C8 C 0.4833(3) 0.1253(2) 0.6070(3) 0.0179(6) Uani 1 1 d .
C9 C 0.4278(3) 0.1982(2) 0.5405(3) 0.0176(6) Uani 1 1 d .
H9 H 0.3222 0.1717 0.4826 0.021 Uiso 1 1 calc R
C10 C 0.5278(3) 0.3077(2) 0.5602(2) 0.0162(6) Uani 1 1 d .
C11 C 0.8854(4) 0.6739(3) 0.4423(3) 0.0310(7) Uani 1 1 d .
H11 H 0.9247 0.6437 0.5031 0.037 Uiso 1 1 calc R
C12 C 0.9826(4) 0.7804(3) 0.4476(4) 0.0412(9) Uani 1 1 d .
H12 H 1.0841 0.8191 0.5107 0.049 Uiso 1 1 calc R
C13 C 0.9279(5) 0.8268(3) 0.3604(4) 0.0396(9) Uani 1 1 d .
H13 H 0.9915 0.8976 0.3633 0.047 Uiso 1 1 calc R
C14 C 0.7746(4) 0.7672(3) 0.2658(3) 0.0297(7) Uani 1 1 d .
C15 C 0.7057(5) 0.8122(3) 0.1730(4) 0.0419(9) Uani 1 1 d .
H15 H 0.7658 0.8823 0.1720 0.050 Uiso 1 1 calc R
C16 C 0.5558(5) 0.7556(4) 0.0869(4) 0.0427(9) Uani 1 1 d .
H16 H 0.5128 0.7883 0.0287 0.051 Uiso 1 1 calc R
C17 C 0.4610(4) 0.6457(3) 0.0832(3) 0.0326(8) Uani 1 1 d .
C18 C 0.3047(5) 0.5828(4) -0.0054(3) 0.0443(10) Uani 1 1 d .
H18 H 0.2557 0.6141 -0.0633 0.053 Uiso 1 1 calc R
C19 C 0.2251(5) 0.4760(4) -0.0063(3) 0.0427(9) Uani 1 1 d .
H19 H 0.1221 0.4329 -0.0658 0.051 Uiso 1 1 calc R
C20 C 0.2986(4) 0.4314(3) 0.0824(3) 0.0336(8) Uani 1 1 d .
H20 H 0.2436 0.3571 0.0795 0.040 Uiso 1 1 calc R
C21 C 0.5264(4) 0.5964(3) 0.1715(3) 0.0220(6) Uani 1 1 d .
C22 C 0.6845(4) 0.6597(3) 0.2662(3) 0.0227(6) Uani 1 1 d .
Sm1 Sm 0.54616(2) 0.43279(2) 0.35928(2) 0.01558(5) Uani 1 1 d .
N1 N 0.7403(3) 0.6143(2) 0.3548(2) 0.0210(5) Uani 1 1 d .
N2 N 0.4440(3) 0.4906(2) 0.1712(2) 0.0240(6) Uani 1 1 d .
O1 O 0.9791(2) 0.49809(19) 0.7329(2) 0.0253(5) Uani 1 1 d .
O2 O 0.7481(2) 0.57681(18) 0.70209(19) 0.0221(4) Uani 1 1 d .
O3 O 0.7928(2) 0.46381(19) 0.53024(19) 0.0219(4) Uani 1 1 d .
O4 O 0.4108(4) 0.0687(2) 0.0717(2) 0.0441(7) Uani 1 1 d .
O5 O 0.4177(3) 0.22660(19) 0.2418(2) 0.0330(5) Uani 1 1 d .
O6 O 0.1727(3) 0.0634(2) 0.1107(3) 0.0463(7) Uani 1 1 d .
O7 O 0.4746(2) 0.38621(17) 0.50813(17) 0.0162(4) Uani 1 1 d .
O8 O 0.7303(3) 0.3611(2) 0.2760(2) 0.0355(6) Uani 1 1 d D
H8A H 0.811(4) 0.411(3) 0.286(4) 0.053 Uiso 1 1 d DR
H8B H 0.726(5) 0.291(2) 0.237(4) 0.053 Uiso 1 1 d DR
O9 O 0.7585(4) 0.1485(3) 0.1610(4) 0.0738(11) Uani 1 1 d .
H9A H 0.8130 0.1566 0.1206 0.111 Uiso 1 1 d G
H9B H 0.6656 0.0995 0.1142 0.111 Uiso 1 1 d G
S1 S 0.81453(8) 0.47974(6) 0.65463(6) 0.01701(14) Uani 1 1 d .
S2 S 0.34525(9) 0.09727(6) 0.16014(7) 0.02241(16) Uani 1 1 d .
O10 O 0.9739(4) 0.2206(3) 0.0697(4) 0.0721(10) Uani 1 1 d .
H10A H 0.9976 0.1536 0.0580 0.108 Uiso 1 1 d G
H10B H 1.0515 0.2767 0.1298 0.108 Uiso 1 1 d G
O11 O 1.0336(7) 0.0795(6) 0.2942(6) 0.1261(18) Uani 1 1 d .
H11A H 1.0740 0.1380 0.2780 0.189 Uiso 1 1 d G
H11B H 0.9338 0.0706 0.2737 0.189 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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(3) . .
C2 C1 S1 123.1(2) . .
C10 C1 S1 115.4(2) . .
C1 C2 H2 119.9 . .
C1 C2 C3 120.1(3) . .
C3 C2 H2 119.9 . .
C2 C3 C4 122.0(3) . .
C2 C3 C8 118.7(3) . .
C4 C3 C8 119.3(3) . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C4 C5 C6 121.1(3) . .
C4 C5 S2 120.0(2) . 2_656
C6 C5 S2 118.8(2) . 2_656
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C6 C7 H7 119.4 . .
C6 C7 C8 121.2(3) . .
C8 C7 H7 119.4 . .
C7 C8 C3 118.5(3) . .
C9 C8 C3 119.9(3) . .
C9 C8 C7 121.6(3) . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.8(3) . .
C10 C9 H9 119.6 . .
C9 C10 C1 118.7(2) . .
O7 C10 C1 118.8(2) . .
O7 C10 C9 122.4(3) . .
C12 C11 H11 118.4 . .
N1 C11 H11 118.4 . .
N1 C11 C12 123.1(3) . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.7(3) . .
C13 C12 H12 120.2 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.5(3) . .
C14 C13 H13 120.3 . .
C13 C14 C15 123.0(3) . .
C13 C14 C22 117.5(3) . .
C22 C14 C15 119.4(3) . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.3(3) . .
C16 C15 H15 119.3 . .
C15 C16 H16 119.5 . .
C15 C16 C17 121.0(3) . .
C17 C16 H16 119.5 . .
C18 C17 C16 123.1(3) . .
C18 C17 C21 117.5(3) . .
C21 C17 C16 119.4(3) . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.7(3) . .
C19 C18 H18 120.2 . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.6(3) . .
C20 C19 H19 120.2 . .
C19 C20 H20 118.6 . .
N2 C20 C19 122.7(3) . .
N2 C20 H20 118.6 . .
C17 C21 C22 119.4(3) . .
N2 C21 C17 122.2(3) . .
N2 C21 C22 118.3(3) . .
C14 C22 C21 119.3(3) . .
N1 C22 C14 122.5(3) . .
N1 C22 C21 118.1(3) . .
N1 Sm1 Sm1 106.26(6) . 2_666
N2 Sm1 Sm1 122.51(6) . 2_666
N2 Sm1 N1 63.47(8) . .
O2 Sm1 Sm1 68.42(5) 2_666 2_666
O2 Sm1 N1 119.04(7) 2_666 .
O2 Sm1 N2 70.20(7) 2_666 .
O3 Sm1 Sm1 75.94(5) . 2_666
O3 Sm1 N1 78.71(7) . .
O3 Sm1 N2 140.89(7) . .
O3 Sm1 O2 143.30(7) . 2_666
O3 Sm1 O8 73.44(8) . .
O5 Sm1 Sm1 116.46(6) . 2_666
O5 Sm1 N1 137.25(8) . .
O5 Sm1 N2 90.94(8) . .
O5 Sm1 O2 77.63(8) . 2_666
O5 Sm1 O3 112.21(8) . .
O5 Sm1 O7 84.95(8) . .
O5 Sm1 O7 144.26(8) . 2_666
O5 Sm1 O8 74.69(9) . .
O7 Sm1 Sm1 34.87(4) 2_666 2_666
O7 Sm1 Sm1 35.36(4) . 2_666
O7 Sm1 N1 75.16(7) 2_666 .
O7 Sm1 N1 136.06(7) . .
O7 Sm1 N2 143.86(7) . .
O7 Sm1 N2 94.37(7) 2_666 .
O7 Sm1 O2 73.86(7) . 2_666
O7 Sm1 O2 71.12(6) 2_666 2_666
O7 Sm1 O3 72.07(7) . .
O7 Sm1 O3 84.78(7) 2_666 .
O7 Sm1 O7 70.22(7) . 2_666
O7 Sm1 O8 141.02(8) 2_666 .
O7 Sm1 O8 128.99(8) . .
O8 Sm1 Sm1 149.34(7) . 2_666
O8 Sm1 N1 69.20(8) . .
O8 Sm1 N2 83.69(9) . .
O8 Sm1 O2 141.31(8) . 2_666
C11 N1 C22 117.7(3) . .
C11 N1 Sm1 122.9(2) . .
C22 N1 Sm1 118.92(19) . .
C20 N2 C21 118.1(3) . .
C20 N2 Sm1 121.3(2) . .
C21 N2 Sm1 119.56(19) . .
S1 O2 Sm1 127.07(11) . 2_666
S1 O3 Sm1 127.82(12) . .
S2 O5 Sm1 174.33(16) . .
C10 O7 Sm1 115.38(16) . 2_666
C10 O7 Sm1 124.57(16) . .
Sm1 O7 Sm1 109.78(7) . 2_666
Sm1 O8 H8A 119(3) . .
Sm1 O8 H8B 130(3) . .
H8A O8 H8B 110(4) . .
H9A O9 H9B 109.6 . .
O1 S1 C1 109.28(13) . .
O1 S1 O2 112.70(13) . .
O1 S1 O3 112.47(13) . .
O2 S1 C1 106.26(13) . .
O2 S1 O3 110.78(12) . .
O3 S1 C1 104.85(13) . .
O4 S2 C5 106.89(15) . 2_656
O4 S2 O5 111.00(15) . .
O5 S2 C5 105.00(14) . 2_656
O6 S2 C5 106.92(14) . 2_656
O6 S2 O4 114.43(18) . .
O6 S2 O5 111.93(16) . .
H10A O10 H10B 109.5 . .
H11A O11 H11B 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(4) .
C1 C10 1.429(4) .
C1 S1 1.764(3) .
C2 H2 0.9300 .
C2 C3 1.412(4) .
C3 C4 1.419(4) .
C3 C8 1.424(4) .
C4 H4 0.9300 .
C4 C5 1.368(4) .
C5 C6 1.407(4) .
C5 S2 1.770(3) 2_656
C6 H6 0.9300 .
C6 C7 1.358(4) .
C7 H7 0.9300 .
C7 C8 1.418(4) .
C8 C9 1.412(4) .
C9 H9 0.9300 .
C9 C10 1.371(4) .
C10 O7 1.352(3) .
C11 H11 0.9300 .
C11 C12 1.400(5) .
C11 N1 1.323(4) .
C12 H12 0.9300 .
C12 C13 1.356(5) .
C13 H13 0.9300 .
C13 C14 1.403(5) .
C14 C15 1.426(5) .
C14 C22 1.412(4) .
C15 H15 0.9300 .
C15 C16 1.342(6) .
C16 H16 0.9300 .
C16 C17 1.431(5) .
C17 C18 1.400(5) .
C17 C21 1.410(4) .
C18 H18 0.9300 .
C18 C19 1.357(6) .
C19 H19 0.9300 .
C19 C20 1.393(5) .
C20 H20 0.9300 .
C20 N2 1.330(4) .
C21 C22 1.436(4) .
C21 N2 1.360(4) .
C22 N1 1.364(4) .
Sm1 Sm1 3.9143(6) 2_666
Sm1 N1 2.605(2) .
Sm1 N2 2.579(3) .
Sm1 O2 2.532(2) 2_666
Sm1 O3 2.429(2) .
Sm1 O5 2.324(2) .
Sm1 O7 2.3780(19) .
Sm1 O7 2.4070(19) 2_666
Sm1 O8 2.437(2) .
O1 S1 1.441(2) .
O2 Sm1 2.532(2) 2_666
O2 S1 1.470(2) .
O3 S1 1.471(2) .
O4 S2 1.436(3) .
O5 S2 1.473(2) .
O6 S2 1.435(3) .
O7 Sm1 2.4070(19) 2_666
O8 H8A 0.825(19) .
O8 H8B 0.826(19) .
O9 H9A 0.8466 .
O9 H9B 0.8481 .
S2 C5 1.770(3) 2_656
O10 H10A 0.8464 .
O10 H10B 0.8474 .
O11 H11A 0.8473 .
O11 H11B 0.8471 .
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 -176.6(3) . .
C1 C2 C3 C8 2.5(4) . .
C1 C10 O7 Sm1 -71.6(3) . 2_666
C1 C10 O7 Sm1 69.8(3) . .
C2 C1 C10 C9 -4.4(4) . .
C2 C1 C10 O7 173.7(3) . .
C2 C1 S1 O1 4.8(3) . .
C2 C1 S1 O2 -117.0(3) . .
C2 C1 S1 O3 125.6(3) . .
C2 C3 C4 C5 178.7(3) . .
C2 C3 C8 C7 -179.5(3) . .
C2 C3 C8 C9 -1.5(4) . .
C3 C4 C5 C6 0.9(5) . .
C3 C4 C5 S2 -176.1(2) . 2_656
C3 C8 C9 C10 -2.6(4) . .
C4 C3 C8 C7 -0.4(4) . .
C4 C3 C8 C9 177.6(3) . .
C4 C5 C6 C7 -0.5(5) . .
C5 C6 C7 C8 -0.3(5) . .
C6 C7 C8 C3 0.8(5) . .
C6 C7 C8 C9 -177.3(3) . .
C7 C8 C9 C10 175.4(3) . .
C8 C3 C4 C5 -0.4(4) . .
C8 C9 C10 C1 5.4(4) . .
C8 C9 C10 O7 -172.6(3) . .
C9 C10 O7 Sm1 106.4(3) . 2_666
C9 C10 O7 Sm1 -112.2(3) . .
C10 C1 C2 C3 0.4(4) . .
C10 C1 S1 O1 -176.2(2) . .
C10 C1 S1 O2 62.0(2) . .
C10 C1 S1 O3 -55.4(2) . .
C11 C12 C13 C14 -0.1(6) . .
C12 C11 N1 C22 0.1(5) . .
C12 C11 N1 Sm1 -172.1(3) . .
C12 C13 C14 C15 177.6(4) . .
C12 C13 C14 C22 -0.4(5) . .
C13 C14 C15 C16 -177.0(4) . .
C13 C14 C22 C21 179.5(3) . .
C13 C14 C22 N1 0.8(5) . .
C14 C15 C16 C17 -1.7(6) . .
C14 C22 N1 C11 -0.7(4) . .
C14 C22 N1 Sm1 171.8(2) . .
C15 C14 C22 C21 1.3(5) . .
C15 C14 C22 N1 -177.3(3) . .
C15 C16 C17 C18 -179.4(4) . .
C15 C16 C17 C21 0.0(6) . .
C16 C17 C18 C19 176.9(4) . .
C16 C17 C21 C22 2.4(5) . .
C16 C17 C21 N2 -178.3(3) . .
C17 C18 C19 C20 1.3(6) . .
C17 C21 C22 C14 -3.0(4) . .
C17 C21 C22 N1 175.7(3) . .
C17 C21 N2 C20 1.6(4) . .
C17 C21 N2 Sm1 -166.8(2) . .
C18 C17 C21 C22 -178.2(3) . .
C18 C17 C21 N2 1.1(5) . .
C18 C19 C20 N2 1.6(6) . .
C19 C20 N2 C21 -3.0(5) . .
C19 C20 N2 Sm1 165.2(3) . .
C21 C17 C18 C19 -2.5(6) . .
C21 C22 N1 C11 -179.3(3) . .
C21 C22 N1 Sm1 -6.8(3) . .
C22 C14 C15 C16 1.0(6) . .
C22 C21 N2 C20 -179.1(3) . .
C22 C21 N2 Sm1 12.5(4) . .
Sm1 O2 S1 C1 -41.69(18) 2_666 .
Sm1 O2 S1 O1 -161.34(13) 2_666 .
Sm1 O2 S1 O3 71.65(16) 2_666 .
Sm1 O3 S1 C1 62.33(17) . .
Sm1 O3 S1 O1 -179.03(13) . .
Sm1 O3 S1 O2 -51.90(17) . .
N1 C11 C12 C13 0.3(6) . .
N2 C21 C22 C14 177.6(3) . .
N2 C21 C22 N1 -3.7(4) . .
S1 C1 C2 C3 179.3(2) . .
S1 C1 C10 C9 176.6(2) . .
S1 C1 C10 O7 -5.4(3) . .
S2 C5 C6 C7 176.5(3) 2_656 .
