#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508276.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_4508276
loop_
_publ_author_name
'Feng, Xun'
'Ma, Lu-Fang'
'Liu, Lang'
'Wang, Li-Ya'
'Song, Hong-Liang'
'Xie, Shi-Yu'
_publ_section_title
;
 A Series of Heterometallic Three-Dimensional Frameworks Constructed from
 Imidazole--Dicarboxylate: Structures, Luminescence, and Magnetic
 Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4469
_journal_paper_doi               10.1021/cg4009587
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C12 H13 N4 O11 Sm Zn'
_chemical_formula_weight         604.98
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.572(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.037(3)
_cell_length_b                   11.604(3)
_cell_length_c                   13.350(3)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.44
_cell_volume                     1821.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11903
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.576
_exptl_absorpt_correction_T_max  0.6330
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.711
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0473
_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)+(0.0720P)²+24.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                3229
_reflns_number_total             3376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009587_si_005.cif
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.62778(4) 0.29288(3) 0.33967(3) 0.02645(17) Uani 1 1 d .
Zn1 Zn 0.94355(8) 0.54389(7) 0.16772(8) 0.0242(2) Uani 1 1 d .
O1 O 0.8196(5) 0.5390(5) 0.2352(5) 0.0319(13) Uani 1 1 d .
O2 O 0.7529(6) 0.4257(5) 0.3272(6) 0.0372(15) Uani 1 1 d .
O3 O 0.7908(5) 0.1828(5) 0.3865(6) 0.0342(14) Uani 1 1 d .
O4 O 0.9162(5) 0.0576(5) 0.3815(5) 0.0285(12) Uani 1 1 d .
O5 O 0.6133(7) 0.2050(5) 0.4946(5) 0.0404(16) Uani 1 1 d .
O6 O 0.5870(7) 0.2092(5) 0.6483(5) 0.0434(17) Uani 1 1 d .
O7 O 0.5506(6) 0.3927(6) 0.7707(5) 0.0406(15) Uani 1 1 d .
O8 O 0.5263(6) 0.5806(6) 0.7318(5) 0.0408(15) Uani 1 1 d .
O9 O 0.8300(5) 0.5649(5) 0.0101(5) 0.0318(13) Uani 1 1 d .
H1W H 0.7639 0.5490 0.0038 0.048 Uiso 1 1 d R
H2W H 0.8519 0.5185 -0.0261 0.048 Uiso 1 1 d R
O10 O 0.3890(6) 0.4576(6) 0.0165(5) 0.0422(15) Uani 1 1 d .
H3W H 0.4127 0.4468 0.0860 0.063 Uiso 1 1 d R
H4W H 0.3825 0.5289 0.0003 0.063 Uiso 1 1 d R
O11 O 0.3645(8) 0.3041(6) 0.8382(7) 0.061(2) Uani 1 1 d .
H5W H 0.4269 0.2823 0.8385 0.092 Uiso 1 1 d R
H6W H 0.3315 0.2991 0.8808 0.092 Uiso 1 1 d R
N1 N 0.9562(6) 0.3800(6) 0.2150(6) 0.0264(14) Uani 1 1 d .
N2 N 0.9900(6) 0.1966(5) 0.2661(6) 0.0265(15) Uani 1 1 d .
N3 N 0.6715(6) 0.4276(6) 0.5102(6) 0.0294(15) Uani 1 1 d .
N4 N 0.6493(6) 0.5705(6) 0.6097(6) 0.0316(16) Uani 1 1 d .
H4 H 0.6489 0.6388 0.6345 0.038 Uiso 1 1 calc R
C1 C 0.8905(7) 0.3509(6) 0.2697(6) 0.0223(15) Uani 1 1 d .
C2 C 0.9114(7) 0.2379(7) 0.3010(6) 0.0224(15) Uani 1 1 d .
C3 C 1.0122(8) 0.2850(7) 0.2140(7) 0.0285(18) Uani 1 1 d .
C4 C 0.8151(7) 0.4439(6) 0.2781(7) 0.0252(16) Uani 1 1 d .
C5 C 0.8691(7) 0.1545(6) 0.3608(7) 0.0240(16) Uani 1 1 d .
C6 C 1.0865(11) 0.2769(9) 0.1540(11) 0.054(3) Uani 1 1 d .
H6A H 1.0397 0.2715 0.0756 0.081 Uiso 1 1 calc R
H6B H 1.1337 0.2097 0.1788 0.081 Uiso 1 1 calc R
H6C H 1.1335 0.3444 0.1694 0.081 Uiso 1 1 calc R
C7 C 0.6325(7) 0.3857(7) 0.5832(6) 0.0232(15) Uani 1 1 d .
C8 C 0.6154(7) 0.4727(7) 0.6437(7) 0.0266(16) Uani 1 1 d .
C9 C 0.6836(8) 0.5425(8) 0.5304(8) 0.035(2) Uani 1 1 d .
C10 C 0.6102(8) 0.2581(7) 0.5773(7) 0.0297(18) Uani 1 1 d .
C11 C 0.5624(7) 0.4803(7) 0.7230(7) 0.0282(17) Uani 1 1 d .
C12 C 0.7298(12) 0.6299(9) 0.4788(10) 0.056(3) Uani 1 1 d .
H12A H 0.6862 0.6996 0.4656 0.084 Uiso 1 1 calc R
H12B H 0.7251 0.6007 0.4097 0.084 Uiso 1 1 calc R
H12C H 0.8078 0.6456 0.5280 0.084 Uiso 1 1 calc R
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'
Zn Zn 0.2839 1.4301 '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
O2 Sm1 O3 78.1(2) . .
O2 Sm1 O8 93.5(2) . 3_666
O3 Sm1 O8 169.2(2) . 3_666
O2 Sm1 O6 76.4(3) . 4_565
O3 Sm1 O6 92.2(2) . 4_565
O8 Sm1 O6 79.2(2) 3_666 4_565
O2 Sm1 O5 132.3(2) . .
O3 Sm1 O5 86.4(2) . .
O8 Sm1 O5 104.3(2) 3_666 .
O6 Sm1 O5 149.8(2) 4_565 .
O2 Sm1 O7 140.4(2) . 4_565
O3 Sm1 O7 78.0(2) . 4_565
O8 Sm1 O7 105.3(2) 3_666 4_565
O6 Sm1 O7 73.4(2) 4_565 4_565
O5 Sm1 O7 76.8(2) . 4_565
O2 Sm1 N3 76.6(2) . .
O3 Sm1 N3 105.3(2) . .
O8 Sm1 N3 78.8(2) 3_666 .
O6 Sm1 N3 143.8(2) 4_565 .
O5 Sm1 N3 64.5(2) . .
O7 Sm1 N3 140.6(2) 4_565 .
N1 Zn1 O9 111.9(3) . .
N1 Zn1 N2 138.2(3) . 2_755
O9 Zn1 N2 109.8(3) . 2_755
N1 Zn1 O1 79.5(2) . .
O9 Zn1 O1 95.4(2) . .
N2 Zn1 O1 95.6(2) 2_755 .
N1 Zn1 O4 101.4(2) . 2_755
O9 Zn1 O4 90.6(2) . 2_755
N2 Zn1 O4 79.1(2) 2_755 2_755
O1 Zn1 O4 173.1(2) . 2_755
C4 O1 Zn1 113.7(5) . .
C4 O2 Sm1 141.7(5) . .
C5 O3 Sm1 146.0(5) . .
C5 O4 Zn1 113.0(5) . 2_745
C10 O5 Sm1 125.9(5) . .
C10 O6 Sm1 143.7(6) . 4_566
C11 O7 Sm1 144.1(6) . 4_566
C11 O8 Sm1 145.1(6) . 3_666
Zn1 O9 H1W 109.6 . .
Zn1 O9 H2W 104.1 . .
H1W O9 H2W 112.4 . .
H3W O10 H4W 111.8 . .
H5W O11 H6W 137.3 . .
C3 N1 C1 105.8(6) . .
C3 N1 Zn1 139.7(5) . .
C1 N1 Zn1 114.5(5) . .
C3 N2 C2 105.5(6) . .
C3 N2 Zn1 139.2(5) . 2_745
C2 N2 Zn1 113.7(5) . 2_745
C9 N3 C7 104.8(7) . .
C9 N3 Sm1 136.4(6) . .
C7 N3 Sm1 113.5(5) . .
C9 N4 C8 108.9(7) . .
C9 N4 H4 125.6 . .
C8 N4 H4 125.6 . .
C2 C1 N1 107.9(6) . .
C2 C1 C4 136.0(7) . .
N1 C1 C4 116.1(6) . .
C1 C2 N2 108.0(6) . .
C1 C2 C5 135.2(7) . .
N2 C2 C5 116.8(6) . .
N1 C3 N2 112.8(7) . .
N1 C3 C6 122.8(7) . .
N2 C3 C6 124.2(7) . .
O1 C4 O2 123.4(7) . .
O1 C4 C1 116.0(7) . .
O2 C4 C1 120.6(7) . .
O4 C5 O3 123.6(7) . .
O4 C5 C2 116.0(7) . .
O3 C5 C2 120.4(7) . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 111.3(7) . .
N3 C7 C10 115.8(6) . .
C8 C7 C10 132.7(7) . .
N4 C8 C7 104.9(7) . .
N4 C8 C11 120.1(7) . .
C7 C8 C11 134.7(8) . .
N4 C9 N3 110.0(7) . .
N4 C9 C12 122.2(8) . .
N3 C9 C12 127.8(8) . .
O6 C10 O5 123.0(8) . .
O6 C10 C7 120.8(7) . .
O5 C10 C7 116.1(7) . .
O7 C11 O8 124.4(8) . .
O7 C11 C8 120.8(7) . .
O8 C11 C8 114.8(8) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.302(6) .
Sm1 O3 2.322(6) .
Sm1 O8 2.334(6) 3_666
Sm1 O6 2.375(6) 4_565
Sm1 O5 2.386(6) .
Sm1 O7 2.387(7) 4_565
Sm1 N3 2.614(7) .
Zn1 N1 1.988(6) .
Zn1 O9 1.998(6) .
Zn1 N2 2.002(6) 2_755
Zn1 O1 2.164(6) .
Zn1 O4 2.199(5) 2_755
O1 C4 1.257(9) .
O2 C4 1.261(10) .
O3 C5 1.254(9) .
O4 C5 1.253(9) .
O4 Zn1 2.199(5) 2_745
O5 C10 1.280(10) .
O6 C10 1.248(10) .
O6 Sm1 2.375(6) 4_566
O7 C11 1.244(11) .
O7 Sm1 2.387(7) 4_566
O8 C11 1.280(10) .
O8 Sm1 2.334(6) 3_666
O9 H1W 0.8501 .
O9 H2W 0.8499 .
O10 H3W 0.8500 .
O10 H4W 0.8500 .
O11 H5W 0.8500 .
O11 H6W 0.8499 .
N1 C3 1.325(10) .
N1 C1 1.387(9) .
N2 C3 1.341(10) .
N2 C2 1.382(9) .
N2 Zn1 2.002(6) 2_745
N3 C9 1.355(11) .
N3 C7 1.368(10) .
N4 C9 1.354(11) .
N4 C8 1.366(11) .
N4 H4 0.8600 .
C1 C2 1.368(11) .
C1 C4 1.496(10) .
C2 C5 1.502(10) .
C3 C6 1.501(12) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.370(11) .
C7 C10 1.505(11) .
C8 C11 1.495(11) .
C9 C12 1.491(13) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H1W O10 0.85 1.89 2.734(9) 169.5 3_665
O9 H2W O4 0.85 1.98 2.810(8) 167.1 4_565
O9 H2W O3 0.85 2.58 3.242(8) 135.8 4_565
O10 H3W O8 0.85 2.23 3.082(9) 179.5 3_666
O10 H3W O7 0.85 2.56 3.126(9) 124.7 3_666
O10 H4W O5 0.85 2.05 2.875(9) 164.9 2_655
O11 H5W O5 0.85 2.43 3.008(13) 126.0 4_566
O11 H5W O7 0.85 2.51 3.105(11) 127.5 .
O11 H6W O10 0.85 2.46 2.879(11) 111.1 1_556
N4 H4 O11 0.86 1.97 2.823(10) 169.2 2_656
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
N1 Zn1 O1 C4 4.0(6) .
O9 Zn1 O1 C4 115.4(6) .
N2 Zn1 O1 C4 -134.0(6) 2_755
O4 Zn1 O1 C4 -94.4(18) 2_755
O3 Sm1 O2 C4 57.7(9) .
O8 Sm1 O2 C4 -115.6(9) 3_666
O6 Sm1 O2 C4 -37.6(9) 4_565
O5 Sm1 O2 C4 131.5(9) .
O7 Sm1 O2 C4 3.7(11) 4_565
N3 Sm1 O2 C4 166.9(10) .
O2 Sm1 O3 C5 -48.9(10) .
O8 Sm1 O3 C5 -10(2) 3_666
O6 Sm1 O3 C5 26.8(11) 4_565
O5 Sm1 O3 C5 176.5(11) .
O7 Sm1 O3 C5 99.3(11) 4_565
N3 Sm1 O3 C5 -121.2(10) .
O2 Sm1 O5 C10 52.3(9) .
O3 Sm1 O5 C10 122.6(8) .
O8 Sm1 O5 C10 -56.2(8) 3_666
O6 Sm1 O5 C10 -149.3(7) 4_565
O7 Sm1 O5 C10 -158.9(8) 4_565
N3 Sm1 O5 C10 13.7(7) .
O9 Zn1 N1 C3 86.8(10) .
N2 Zn1 N1 C3 -94.8(10) 2_755
O1 Zn1 N1 C3 178.5(10) .
O4 Zn1 N1 C3 -8.4(10) 2_755
O9 Zn1 N1 C1 -95.7(6) .
N2 Zn1 N1 C1 82.7(7) 2_755
O1 Zn1 N1 C1 -4.0(6) .
O4 Zn1 N1 C1 169.0(5) 2_755
O2 Sm1 N3 C9 41.7(9) .
O3 Sm1 N3 C9 115.0(9) .
O8 Sm1 N3 C9 -54.7(9) 3_666
O6 Sm1 N3 C9 -1.1(11) 4_565
O5 Sm1 N3 C9 -166.7(10) .
O7 Sm1 N3 C9 -155.3(8) 4_565
O2 Sm1 N3 C7 -168.9(6) .
O3 Sm1 N3 C7 -95.5(6) .
O8 Sm1 N3 C7 94.7(6) 3_666
O6 Sm1 N3 C7 148.3(5) 4_565
O5 Sm1 N3 C7 -17.2(5) .
O7 Sm1 N3 C7 -5.8(8) 4_565
C3 N1 C1 C2 0.8(9) .
Zn1 N1 C1 C2 -177.5(5) .
C3 N1 C1 C4 -177.9(7) .
Zn1 N1 C1 C4 3.8(9) .
N1 C1 C2 N2 0.0(9) .
C4 C1 C2 N2 178.3(9) .
N1 C1 C2 C5 -179.5(9) .
C4 C1 C2 C5 -1.2(17) .
C3 N2 C2 C1 -0.8(9) .
Zn1 N2 C2 C1 167.5(6) 2_745
C3 N2 C2 C5 178.8(7) .
Zn1 N2 C2 C5 -12.9(9) 2_745
C1 N1 C3 N2 -1.4(10) .
Zn1 N1 C3 N2 176.2(7) .
C1 N1 C3 C6 174.9(10) .
Zn1 N1 C3 C6 -7.5(16) .
C2 N2 C3 N1 1.4(10) .
Zn1 N2 C3 N1 -162.2(7) 2_745
C2 N2 C3 C6 -174.8(10) .
Zn1 N2 C3 C6 21.6(16) 2_745
Zn1 O1 C4 O2 176.0(7) .
Zn1 O1 C4 C1 -3.1(9) .
Sm1 O2 C4 O1 134.5(8) .
Sm1 O2 C4 C1 -46.5(14) .
C2 C1 C4 O1 -178.5(9) .
N1 C1 C4 O1 -0.3(11) .
C2 C1 C4 O2 2.4(15) .
N1 C1 C4 O2 -179.4(8) .
Zn1 O4 C5 O3 -176.6(7) 2_745
Zn1 O4 C5 C2 3.8(9) 2_745
Sm1 O3 C5 O4 -148.8(7) .
Sm1 O3 C5 C2 30.8(15) .
C1 C2 C5 O4 -174.8(9) .
N2 C2 C5 O4 5.7(11) .
C1 C2 C5 O3 5.6(15) .
N2 C2 C5 O3 -173.9(8) .
C9 N3 C7 C8 2.9(10) .
Sm1 N3 C7 C8 -155.9(5) .
C9 N3 C7 C10 179.3(8) .
Sm1 N3 C7 C10 20.6(9) .
C9 N4 C8 C7 0.9(9) .
C9 N4 C8 C11 -173.9(8) .
N3 C7 C8 N4 -2.4(9) .
C10 C7 C8 N4 -178.0(9) .
N3 C7 C8 C11 171.3(9) .
C10 C7 C8 C11 -4.3(16) .
C8 N4 C9 N3 0.8(11) .
C8 N4 C9 C12 -177.8(10) .
C7 N3 C9 N4 -2.2(10) .
Sm1 N3 C9 N4 149.0(6) .
C7 N3 C9 C12 176.3(11) .
Sm1 N3 C9 C12 -32.5(16) .
Sm1 O6 C10 O5 145.4(9) 4_566
Sm1 O6 C10 C7 -36.6(16) 4_566
Sm1 O5 C10 O6 169.9(7) .
Sm1 O5 C10 C7 -8.2(12) .
N3 C7 C10 O6 171.8(8) .
C8 C7 C10 O6 -12.7(15) .
N3 C7 C10 O5 -10.1(12) .
C8 C7 C10 O5 165.4(9) .
Sm1 O7 C11 O8 -154.9(7) 4_566
Sm1 O7 C11 C8 28.9(15) 4_566
Sm1 O8 C11 O7 -88.3(12) 3_666
Sm1 O8 C11 C8 88.1(11) 3_666
N4 C8 C11 O7 -166.4(8) .
C7 C8 C11 O7 20.6(15) .
N4 C8 C11 O8 17.0(11) .
C7 C8 C11 O8 -156.0(9) .
