#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222320.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_7222320
loop_
_publ_author_name
'An, Ran'
'Wang, Xiaofang'
'Hu, Huai-Ming'
'Zhao, Zhui'
'Bai, Chao'
'Xue, Ganglin'
_publ_section_title
;
 Controllable synthesis of four series of lanthanide coordination
 polymers: synthesis, structures, luminescent and magnetic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8289
_journal_paper_doi               10.1039/C5CE01675D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H19 N4 O8 S Sm'
_chemical_formula_sum            'C24 H19 N4 O8 S Sm'
_chemical_formula_weight         673.84
_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
;
2015-09-22 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.147(2)
_cell_angle_beta                 91.280(2)
_cell_angle_gamma                99.0760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0064(9)
_cell_length_b                   9.0831(10)
_cell_length_c                   14.4399(14)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.28
_cell_volume                     1161.0(2)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5763
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+0.8786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                3732
_reflns_number_total             4025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01675d2.cif
_cod_data_source_block           nw1831_0m
_cod_depositor_comments
'Adding full bibliography for 7222315--7222326.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222320
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
Sm1 Sm -0.051354(19) 0.933908(19) 0.851179(12) 0.01957(7) Uani 1 1 d .
S1 S 0.45908(10) 1.08143(10) 0.23349(6) 0.02461(19) Uani 1 1 d .
N1 N 0.0726(3) 0.8805(3) 0.69328(19) 0.0218(6) Uani 1 1 d .
N2 N -0.0418(3) 1.1355(3) 0.7322(2) 0.0252(7) Uani 1 1 d .
N3 N 0.3235(3) 1.1246(3) 0.4341(2) 0.0258(7) Uani 1 1 d .
H3A H 0.3757 1.0623 0.4077 0.031 Uiso 1 1 calc R
N4 N 0.2255(3) 1.3335(3) 0.4643(2) 0.0246(7) Uani 1 1 d .
O1 O 0.2979(3) 1.0494(3) 0.21011(18) 0.0311(6) Uani 1 1 d .
O2 O 0.4971(3) 0.9996(3) 0.31045(17) 0.0321(6) Uani 1 1 d .
O3 O 0.5500(3) 1.0609(3) 0.15386(18) 0.0377(7) Uani 1 1 d .
O4 O -0.1687(3) 0.6748(3) 0.81055(17) 0.0287(6) Uani 1 1 d .
O5 O -0.2160(3) 0.7746(3) 0.94812(17) 0.0330(6) Uani 1 1 d .
O6 O -0.0970(3) 0.1088(3) 0.96989(18) 0.0331(6) Uani 1 1 d .
O7 O -0.1276(3) 0.2257(3) 1.10606(17) 0.0287(6) Uani 1 1 d .
C1 C 0.1220(4) 0.7520(4) 0.6722(2) 0.0265(8) Uani 1 1 d .
H1 H 0.0976 0.6757 0.7107 0.032 Uiso 1 1 calc R
C2 C 0.2088(4) 0.7249(4) 0.5953(2) 0.0271(8) Uani 1 1 d .
H2 H 0.2393 0.6322 0.5829 0.032 Uiso 1 1 calc R
C3 C 0.2480(4) 0.8358(4) 0.5389(2) 0.0264(8) Uani 1 1 d .
H3 H 0.3076 0.8206 0.4883 0.032 Uiso 1 1 calc R
C4 C 0.1973(4) 0.9735(4) 0.5582(2) 0.0226(7) Uani 1 1 d .
C5 C 0.2293(4) 1.1001(4) 0.5062(2) 0.0237(8) Uani 1 1 d .
C6 C 0.1695(4) 1.2305(4) 0.5235(2) 0.0230(8) Uani 1 1 d .
C7 C 0.0705(4) 1.2459(4) 0.5986(2) 0.0206(7) Uani 1 1 d .
C8 C -0.0029(4) 1.3692(4) 0.6177(2) 0.0267(8) Uani 1 1 d .
H8 H 0.0092 1.4474 0.5797 0.032 Uiso 1 1 calc R
C9 C -0.0929(4) 1.3740(4) 0.6926(3) 0.0300(9) Uani 1 1 d .
H9 H -0.1428 1.4550 0.7066 0.036 Uiso 1 1 calc R
C10 C -0.1077(4) 1.2549(4) 0.7473(3) 0.0303(9) Uani 1 1 d .
H10 H -0.1685 1.2595 0.7984 0.036 Uiso 1 1 calc R
C11 C 0.0456(4) 1.1276(4) 0.6559(2) 0.0200(7) Uani 1 1 d .
C12 C 0.1080(4) 0.9910(4) 0.6362(2) 0.0212(7) Uani 1 1 d .
C13 C 0.3189(4) 1.2674(4) 0.4119(2) 0.0252(8) Uani 1 1 d .
C14 C 0.4220(4) 1.3455(4) 0.3468(2) 0.0245(8) Uani 1 1 d .
C15 C 0.4536(4) 1.4993(4) 0.3652(3) 0.0298(8) Uani 1 1 d .
H15 H 0.4058 1.5449 0.4137 0.036 Uiso 1 1 calc R
C16 C 0.5538(4) 1.5879(5) 0.3141(3) 0.0355(9) Uani 1 1 d .
H16 H 0.5709 1.6915 0.3270 0.043 Uiso 1 1 calc R
C17 C 0.6281(4) 1.5201(5) 0.2436(3) 0.0337(9) Uani 1 1 d .
H17 H 0.6980 1.5776 0.2097 0.040 Uiso 1 1 calc R
C18 C 0.5980(4) 1.3671(4) 0.2240(2) 0.0291(8) Uani 1 1 d .
H18 H 0.6487 1.3225 0.1766 0.035 Uiso 1 1 calc R
C19 C 0.4941(4) 1.2772(4) 0.2729(2) 0.0235(8) Uani 1 1 d .
C20 C -0.2292(4) 0.6635(4) 0.8880(3) 0.0253(8) Uani 1 1 d .
C21 C -0.3133(4) 0.5148(4) 0.9099(3) 0.0310(9) Uani 1 1 d .
H21A H -0.3469 0.4535 0.8526 0.037 Uiso 1 1 calc R
H21B H -0.4011 0.5300 0.9449 0.037 Uiso 1 1 calc R
C22 C -0.2108(4) 0.4352(4) 0.9667(3) 0.0286(8) Uani 1 1 d .
H22A H -0.1890 0.4906 1.0274 0.034 Uiso 1 1 calc R
H22B H -0.1163 0.4349 0.9357 0.034 Uiso 1 1 calc R
C23 C -0.2801(4) 0.2738(4) 0.9796(2) 0.0220(7) Uani 1 1 d .
H23A H -0.3649 0.2732 1.0200 0.026 Uiso 1 1 calc R
H23B H -0.3161 0.2212 0.9200 0.026 Uiso 1 1 calc R
C24 C -0.1633(4) 0.1973(4) 1.0219(2) 0.0231(8) Uani 1 1 d .
O8 O 0.1997(3) 1.0980(3) 0.87080(19) 0.0316(6) Uani 1 1 d D
H8A H 0.220(5) 1.146(4) 0.9223(18) 0.038 Uiso 1 1 d D
H8B H 0.267(4) 1.051(4) 0.856(3) 0.038 Uiso 1 1 d D
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
O6 Sm1 O1 86.07(9) 1_565 2_576
O6 Sm1 O7 114.31(9) 1_565 2_567
O1 Sm1 O7 147.73(9) 2_576 2_567
O6 Sm1 O4 131.11(9) 1_565 .
O1 Sm1 O4 75.36(9) 2_576 .
O7 Sm1 O4 72.41(8) 2_567 .
O6 Sm1 O5 79.07(9) 1_565 .
O1 Sm1 O5 77.59(9) 2_576 .
O7 Sm1 O5 81.98(9) 2_567 .
O4 Sm1 O5 53.11(8) . .
O6 Sm1 O8 79.06(9) 1_565 .
O1 Sm1 O8 137.15(9) 2_576 .
O7 Sm1 O8 73.69(9) 2_567 .
O4 Sm1 O8 142.00(9) . .
O5 Sm1 O8 136.59(9) . .
O6 Sm1 N1 147.95(9) 1_565 .
O1 Sm1 N1 97.62(9) 2_576 .
O7 Sm1 N1 78.43(8) 2_567 .
O4 Sm1 N1 80.12(8) . .
O5 Sm1 N1 132.89(9) . .
O8 Sm1 N1 76.74(9) . .
O6 Sm1 N2 90.29(9) 1_565 .
O1 Sm1 N2 68.24(9) 2_576 .
O7 Sm1 N2 132.31(9) 2_567 .
O4 Sm1 N2 121.85(9) . .
O5 Sm1 N2 144.83(9) . .
O8 Sm1 N2 71.87(9) . .
N1 Sm1 N2 62.35(9) . .
O3 S1 O2 113.09(16) . .
O3 S1 O1 112.87(16) . .
O2 S1 O1 111.11(15) . .
O3 S1 C19 107.02(16) . .
O2 S1 C19 107.68(16) . .
O1 S1 C19 104.47(15) . .
C1 N1 C12 117.7(3) . .
C1 N1 Sm1 121.0(2) . .
C12 N1 Sm1 120.6(2) . .
C10 N2 C11 117.5(3) . .
C10 N2 Sm1 121.9(2) . .
C11 N2 Sm1 120.2(2) . .
C5 N3 C13 107.0(3) . .
C5 N3 H3A 126.5 . .
C13 N3 H3A 126.5 . .
C13 N4 C6 105.2(3) . .
S1 O1 Sm1 162.43(16) . 2_576
C20 O4 Sm1 93.6(2) . .
C20 O5 Sm1 92.7(2) . .
C24 O6 Sm1 161.6(2) . 1_545
C24 O7 Sm1 109.2(2) . 2_567
N1 C1 C2 123.7(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 119.2(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C12 118.2(3) . .
C3 C4 C5 125.8(3) . .
C12 C4 C5 116.0(3) . .
N3 C5 C6 105.4(3) . .
N3 C5 C4 130.3(3) . .
C6 C5 C4 124.2(3) . .
N4 C6 C5 110.6(3) . .
N4 C6 C7 129.1(3) . .
C5 C6 C7 120.2(3) . .
C8 C7 C11 118.6(3) . .
C8 C7 C6 124.3(3) . .
C11 C7 C6 117.1(3) . .
C9 C8 C7 119.5(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 118.2(3) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N2 C10 C9 124.8(3) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
N2 C11 C7 121.3(3) . .
N2 C11 C12 116.9(3) . .
C7 C11 C12 121.8(3) . .
N1 C12 C4 122.1(3) . .
N1 C12 C11 117.5(3) . .
C4 C12 C11 120.3(3) . .
N4 C13 N3 111.8(3) . .
N4 C13 C14 123.8(3) . .
N3 C13 C14 123.8(3) . .
C15 C14 C19 118.5(3) . .
C15 C14 C13 115.1(3) . .
C19 C14 C13 126.3(3) . .
C14 C15 C16 122.4(4) . .
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C15 C16 C17 119.0(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 119.6(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 122.1(4) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C14 118.5(3) . .
C18 C19 S1 116.3(3) . .
C14 C19 S1 125.2(3) . .
O5 C20 O4 120.5(3) . .
O5 C20 C21 119.8(3) . .
O4 C20 C21 119.6(3) . .
C20 C21 C22 109.7(3) . .
C20 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
C20 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 112.8(3) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 109.0(3) . .
C24 C23 H23A 109.9 . .
C22 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C22 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
O7 C24 O6 121.0(3) . .
O7 C24 C23 119.7(3) . .
O6 C24 C23 119.3(3) . .
Sm1 O8 H8A 117(3) . .
Sm1 O8 H8B 111(3) . .
H8A O8 H8B 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.319(2) 1_565
Sm1 O1 2.404(2) 2_576
Sm1 O7 2.436(2) 2_567
Sm1 O4 2.437(2) .
Sm1 O5 2.456(2) .
Sm1 O8 2.500(3) .
Sm1 N1 2.601(3) .
Sm1 N2 2.614(3) .
S1 O3 1.442(3) .
S1 O2 1.455(3) .
S1 O1 1.461(3) .
S1 C19 1.794(4) .
N1 C1 1.326(4) .
N1 C12 1.360(4) .
N2 C10 1.320(5) .
N2 C11 1.371(4) .
N3 C5 1.370(4) .
N3 C13 1.370(5) .
N3 H3A 0.8600 .
N4 C13 1.321(5) .
N4 C6 1.369(4) .
O1 Sm1 2.404(2) 2_576
O4 C20 1.260(4) .
O5 C20 1.259(4) .
O6 C24 1.277(4) .
O6 Sm1 2.319(2) 1_545
O7 C24 1.244(4) .
O7 Sm1 2.436(2) 2_567
C1 C2 1.398(5) .
C1 H1 0.9300 .
C2 C3 1.359(5) .
C2 H2 0.9300 .
C3 C4 1.405(5) .
C3 H3 0.9300 .
C4 C12 1.410(5) .
C4 C5 1.424(5) .
C5 C6 1.382(5) .
C6 C7 1.431(5) .
C7 C8 1.398(5) .
C7 C11 1.408(5) .
C8 C9 1.368(5) .
C8 H8 0.9300 .
C9 C10 1.387(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.449(5) .
C13 C14 1.483(5) .
C14 C15 1.382(5) .
C14 C19 1.409(5) .
C15 C16 1.383(5) .
C15 H15 0.9300 .
C16 C17 1.383(6) .
C16 H16 0.9300 .
C17 C18 1.375(5) .
C17 H17 0.9300 .
C18 C19 1.391(5) .
C18 H18 0.9300 .
C20 C21 1.504(5) .
C21 C22 1.527(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.529(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.497(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
O8 H8A 0.828(19) .
O8 H8B 0.815(19) .
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
O6 Sm1 N1 C1 149.1(2) 1_565 .
O1 Sm1 N1 C1 -116.1(3) 2_576 .
O7 Sm1 N1 C1 31.4(3) 2_567 .
O4 Sm1 N1 C1 -42.5(3) . .
O5 Sm1 N1 C1 -36.0(3) . .
O8 Sm1 N1 C1 107.1(3) . .
N2 Sm1 N1 C1 -176.6(3) . .
O6 Sm1 N1 C12 -21.4(3) 1_565 .
O1 Sm1 N1 C12 73.4(2) 2_576 .
O7 Sm1 N1 C12 -139.1(3) 2_567 .
O4 Sm1 N1 C12 147.0(3) . .
O5 Sm1 N1 C12 153.6(2) . .
O8 Sm1 N1 C12 -63.3(2) . .
N2 Sm1 N1 C12 12.9(2) . .
O6 Sm1 N2 C10 -22.8(3) 1_565 .
O1 Sm1 N2 C10 62.8(3) 2_576 .
O7 Sm1 N2 C10 -147.0(3) 2_567 .
O4 Sm1 N2 C10 118.2(3) . .
O5 Sm1 N2 C10 48.4(3) . .
O8 Sm1 N2 C10 -101.2(3) . .
N1 Sm1 N2 C10 174.6(3) . .
O6 Sm1 N2 C11 150.5(2) 1_565 .
O1 Sm1 N2 C11 -123.9(3) 2_576 .
O7 Sm1 N2 C11 26.3(3) 2_567 .
O4 Sm1 N2 C11 -68.5(3) . .
O5 Sm1 N2 C11 -138.3(2) . .
O8 Sm1 N2 C11 72.1(2) . .
N1 Sm1 N2 C11 -12.1(2) . .
O3 S1 O1 Sm1 -70.0(6) . 2_576
O2 S1 O1 Sm1 161.8(5) . 2_576
C19 S1 O1 Sm1 45.9(6) . 2_576
O6 Sm1 O4 C20 -15.7(2) 1_565 .
O1 Sm1 O4 C20 -86.9(2) 2_576 .
O7 Sm1 O4 C20 91.5(2) 2_567 .
O5 Sm1 O4 C20 -1.60(19) . .
O8 Sm1 O4 C20 119.4(2) . .
N1 Sm1 O4 C20 172.4(2) . .
N2 Sm1 O4 C20 -139.1(2) . .
O6 Sm1 O5 C20 170.8(2) 1_565 .
O1 Sm1 O5 C20 82.5(2) 2_576 .
O7 Sm1 O5 C20 -72.4(2) 2_567 .
O4 Sm1 O5 C20 1.60(19) . .
O8 Sm1 O5 C20 -128.2(2) . .
N1 Sm1 O5 C20 -6.4(3) . .
N2 Sm1 O5 C20 96.2(2) . .
C12 N1 C1 C2 0.5(5) . .
Sm1 N1 C1 C2 -170.3(3) . .
N1 C1 C2 C3 1.1(5) . .
C1 C2 C3 C4 -1.5(5) . .
C2 C3 C4 C12 0.4(5) . .
C2 C3 C4 C5 179.7(3) . .
C13 N3 C5 C6 0.9(4) . .
C13 N3 C5 C4 -177.0(4) . .
C3 C4 C5 N3 -6.9(6) . .
C12 C4 C5 N3 172.4(3) . .
C3 C4 C5 C6 175.6(3) . .
C12 C4 C5 C6 -5.1(5) . .
C13 N4 C6 C5 -0.4(4) . .
C13 N4 C6 C7 175.9(4) . .
N3 C5 C6 N4 -0.3(4) . .
C4 C5 C6 N4 177.7(3) . .
N3 C5 C6 C7 -177.0(3) . .
C4 C5 C6 C7 1.1(5) . .
N4 C6 C7 C8 8.4(6) . .
C5 C6 C7 C8 -175.7(3) . .
N4 C6 C7 C11 -172.2(3) . .
C5 C6 C7 C11 3.8(5) . .
C11 C7 C8 C9 1.9(5) . .
C6 C7 C8 C9 -178.6(3) . .
C7 C8 C9 C10 0.0(6) . .
C11 N2 C10 C9 -1.2(6) . .
Sm1 N2 C10 C9 172.4(3) . .
C8 C9 C10 N2 -0.4(6) . .
C10 N2 C11 C7 3.2(5) . .
Sm1 N2 C11 C7 -170.4(2) . .
C10 N2 C11 C12 -175.4(3) . .
Sm1 N2 C11 C12 10.9(4) . .
C8 C7 C11 N2 -3.6(5) . .
C6 C7 C11 N2 176.9(3) . .
C8 C7 C11 C12 175.0(3) . .
C6 C7 C11 C12 -4.6(5) . .
C1 N1 C12 C4 -1.6(5) . .
Sm1 N1 C12 C4 169.2(2) . .
C1 N1 C12 C11 176.1(3) . .
Sm1 N1 C12 C11 -13.2(4) . .
C3 C4 C12 N1 1.2(5) . .
C5 C4 C12 N1 -178.2(3) . .
C3 C4 C12 C11 -176.4(3) . .
C5 C4 C12 C11 4.2(5) . .
N2 C11 C12 N1 1.4(5) . .
C7 C11 C12 N1 -177.2(3) . .
N2 C11 C12 C4 179.1(3) . .
C7 C11 C12 C4 0.5(5) . .
C6 N4 C13 N3 0.9(4) . .
C6 N4 C13 C14 -170.8(3) . .
C5 N3 C13 N4 -1.2(4) . .
C5 N3 C13 C14 170.6(3) . .
N4 C13 C14 C15 21.0(5) . .
N3 C13 C14 C15 -149.8(4) . .
N4 C13 C14 C19 -162.3(3) . .
N3 C13 C14 C19 27.0(5) . .
C19 C14 C15 C16 -0.4(6) . .
C13 C14 C15 C16 176.6(3) . .
C14 C15 C16 C17 -1.7(6) . .
C15 C16 C17 C18 1.8(6) . .
C16 C17 C18 C19 0.2(6) . .
C17 C18 C19 C14 -2.3(5) . .
C17 C18 C19 S1 176.0(3) . .
C15 C14 C19 C18 2.4(5) . .
C13 C14 C19 C18 -174.3(3) . .
C15 C14 C19 S1 -175.8(3) . .
C13 C14 C19 S1 7.6(5) . .
O3 S1 C19 C18 -1.2(3) . .
O2 S1 C19 C18 120.6(3) . .
O1 S1 C19 C18 -121.2(3) . .
O3 S1 C19 C14 177.0(3) . .
O2 S1 C19 C14 -61.2(3) . .
O1 S1 C19 C14 57.0(3) . .
Sm1 O5 C20 O4 -2.9(3) . .
Sm1 O5 C20 C21 174.9(3) . .
Sm1 O4 C20 O5 2.9(3) . .
Sm1 O4 C20 C21 -174.9(3) . .
O5 C20 C21 C22 -81.0(4) . .
O4 C20 C21 C22 96.8(4) . .
C20 C21 C22 C23 -171.6(3) . .
C21 C22 C23 C24 170.8(3) . .
Sm1 O7 C24 O6 -7.1(4) 2_567 .
Sm1 O7 C24 C23 176.0(2) 2_567 .
Sm1 O6 C24 O7 150.0(6) 1_545 .
Sm1 O6 C24 C23 -33.1(9) 1_545 .
C22 C23 C24 O7 75.7(4) . .
C22 C23 C24 O6 -101.3(4) . .
