#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000789.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_7000789
loop_
_publ_author_name
'Liu, Fu-Chen'
'Zeng, Yong-Fei'
'Zhao, Jiong-Peng'
'Hu, Bo-Wen'
'Hu, Xin'
'Ribas, J.'
'Bu, Xian-He'
_publ_section_title
;
 Novel lanthanide--azido complexes: hydrothermal syntheses, structures
 and magnetic properties
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2074
_journal_page_last               2076
_journal_paper_doi               10.1039/b819955h
_journal_year                    2009
_chemical_formula_sum            'C18 H18 N6 O10 Sm2'
_chemical_formula_weight         779.08
_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
_cell_angle_alpha                108.0220(10)
_cell_angle_beta                 104.4420(10)
_cell_angle_gamma                98.0800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1650(5)
_cell_length_b                   12.5991(8)
_cell_length_c                   12.6299(8)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.81
_cell_volume                     1162.55(13)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6288
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.068
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.2700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.670
_refine_diff_density_min         -3.559
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3858
_reflns_number_total             4227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819955h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000789
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.03863(4) 0.85745(2) 0.40635(2) 0.01379(15) Uani 1 1 d . . .
Sm2 Sm 0.42277(4) 1.13103(3) 0.58107(3) 0.01568(15) Uani 1 1 d . . .
O1 O 0.2038(6) 0.7846(4) 0.5390(4) 0.0286(11) Uani 1 1 d . B .
O2 O 0.4824(7) 0.7981(5) 0.5548(5) 0.0363(12) Uani 1 1 d . . .
O3 O 0.5015(7) 1.0875(4) 0.7547(4) 0.0295(11) Uani 1 1 d . . .
O4 O 0.4747(7) 1.2304(4) 0.9018(4) 0.0377(12) Uani 1 1 d . . .
O5 O 0.6447(6) 1.2989(4) 0.7057(5) 0.0384(13) Uani 1 1 d . A .
O6 O 0.9240(6) 1.3198(4) 0.7169(4) 0.0310(11) Uani 1 1 d . . .
O1W O -0.0059(6) 0.8798(4) 0.2163(4) 0.0246(10) Uani 1 1 d . . .
O7 O -0.2792(6) 0.7395(4) 0.2860(4) 0.0215(9) Uani 1 1 d . . .
O9 O 0.1576(5) 1.0196(4) 0.5872(4) 0.0168(9) Uani 1 1 d . . .
O10 O 0.3238(5) 0.9534(4) 0.4150(4) 0.0182(9) Uani 1 1 d . . .
N4 N -0.1569(7) 0.8234(5) 0.5286(5) 0.0249(12) Uani 1 1 d . . .
N5 N -0.1404(8) 0.7838(6) 0.6029(5) 0.0348(16) Uani 1 1 d . . .
N6 N -0.1223(12) 0.7475(9) 0.6761(8) 0.074(3) Uani 1 1 d U . .
N2 N 0.8157(6) 1.0103(4) 1.1056(4) 0.0380(15) Uani 1 1 d GU . .
C10 C 0.7520(7) 1.1051(4) 1.1451(4) 0.0389(17) Uani 1 1 d GU . .
H10 H 0.7706 1.1407 1.2249 0.039 Uiso 1 1 calc R . .
C11 C 0.6610(6) 1.1474(4) 1.0669(4) 0.0305(15) Uani 1 1 d GU . .
H11 H 0.6178 1.2116 1.0937 0.031 Uiso 1 1 calc R . .
C7 C 0.6336(6) 1.0948(4) 0.9492(4) 0.0261(14) Uani 1 1 d GU . .
C8 C 0.6973(7) 0.9999(4) 0.9097(4) 0.0338(16) Uani 1 1 d GU . .
H8 H 0.6787 0.9643 0.8299 0.034 Uiso 1 1 calc R . .
C9 C 0.7883(6) 0.9577(4) 0.9879(4) 0.0381(17) Uani 1 1 d GU . .
H9 H 0.8315 0.8934 0.9611 0.038 Uiso 1 1 calc R . .
C12 C 0.5270(9) 1.1422(6) 0.8628(6) 0.0241(14) Uani 1 1 d . . .
N3 N 0.9208(16) 1.6882(9) 1.0110(9) 0.040(4) Uani 0.501(15) 1 d PGU A 1
C15 C 1.0490(17) 1.6460(9) 0.9721(10) 0.043(4) Uani 0.501(15) 1 d PGU A 1
H15 H 1.1629 1.6899 1.0031 0.043 Uiso 0.501(15) 1 calc PR A 1
C14 C 1.0095(15) 1.5392(10) 0.8877(10) 0.036(4) Uani 0.501(15) 1 d PGU A 1
H14 H 1.0967 1.5105 0.8612 0.036 Uiso 0.501(15) 1 calc PR A 1
C13 C 0.8420(14) 1.4746(10) 0.8422(10) 0.044 Uiso 0.501(15) 1 d PGU A 1
C17 C 0.7138(14) 1.5168(10) 0.8811(11) 0.045(5) Uani 0.501(15) 1 d PGU A 1
H17 H 0.5999 1.4729 0.8501 0.045 Uiso 0.501(15) 1 calc PR A 1
C16 C 0.7532(14) 1.6236(11) 0.9655(10) 0.044(5) Uani 0.501(15) 1 d PGU A 1
H16 H 0.6661 1.6523 0.9920 0.044 Uiso 0.501(15) 1 calc PR A 1
N3A N 0.8877(15) 1.6768(8) 1.0178(9) 0.033(4) Uani 0.499(15) 1 d PGU A 2
C15A C 0.9632(16) 1.6684(8) 0.9318(10) 0.036(4) Uani 0.499(15) 1 d PGU A 2
H15A H 1.0320 1.7335 0.9313 0.036 Uiso 0.499(15) 1 calc PR A 2
C14A C 0.9379(17) 1.5647(8) 0.8466(11) 0.036(4) Uani 0.499(15) 1 d PGU A 2
H14A H 0.9895 1.5590 0.7878 0.036 Uiso 0.499(15) 1 calc PR A 2
C13A C 0.8372(16) 1.4694(8) 0.8473(10) 0.043 Uiso 0.499(15) 1 d PGU A 2
C17A C 0.7617(14) 1.4778(9) 0.9333(9) 0.027(3) Uani 0.499(15) 1 d PGU A 2
H17A H 0.6929 1.4127 0.9338 0.027 Uiso 0.499(15) 1 calc PR A 2
C16A C 0.7869(15) 1.5815(9) 1.0185(9) 0.036(4) Uani 0.499(15) 1 d PGU A 2
H16A H 0.7354 1.5872 1.0773 0.036 Uiso 0.499(15) 1 calc PR A 2
C18 C 0.7976(9) 1.3537(6) 0.7482(6) 0.0217(13) Uani 1 1 d . . .
N1 N 0.3241(19) 0.4748(13) 0.6900(14) 0.044(5) Uani 0.484(15) 1 d PGU B 1
C3 C 0.177(2) 0.4875(13) 0.6217(13) 0.030(5) Uani 0.484(15) 1 d PGU B 1
H3 H 0.0716 0.4350 0.6014 0.030 Uiso 0.484(15) 1 calc PR B 1
C2 C 0.183(2) 0.5768(12) 0.5832(12) 0.028(4) Uani 0.484(15) 1 d PGU B 1
H2 H 0.0816 0.5855 0.5363 0.028 Uiso 0.484(15) 1 calc PR B 1
C1 C 0.3359(18) 0.6533(11) 0.6129(11) 0.027(5) Uani 0.484(15) 1 d PGU B 1
C5 C 0.4833(15) 0.6406(11) 0.6811(13) 0.043(4) Uani 0.484(15) 1 d PGU B 1
H5 H 0.5884 0.6930 0.7015 0.043 Uiso 0.484(15) 1 calc PR B 1
C4 C 0.4774(16) 0.5513(12) 0.7197(15) 0.064(7) Uani 0.484(15) 1 d PGU B 1
H4 H 0.5785 0.5426 0.7665 0.064 Uiso 0.484(15) 1 calc PR B 1
N1A N 0.3266(18) 0.4554(12) 0.6551(13) 0.037(4) Uani 0.516(15) 1 d PGU B 2
C3A C 0.197(2) 0.5147(13) 0.6618(12) 0.037(5) Uani 0.516(15) 1 d PGU B 2
H3A H 0.1055 0.4895 0.6867 0.037 Uiso 0.516(15) 1 calc PR B 2
C2A C 0.2026(19) 0.6116(13) 0.6316(11) 0.025(4) Uani 0.516(15) 1 d PGU B 2
H2A H 0.1154 0.6514 0.6361 0.025 Uiso 0.516(15) 1 calc PR B 2
C1A C 0.3384(16) 0.6491(11) 0.5946(11) 0.022(4) Uani 0.516(15) 1 d PGU B 2
C5A C 0.4683(14) 0.5898(10) 0.5879(13) 0.036(4) Uani 0.516(15) 1 d PGU B 2
H5A H 0.5595 0.6150 0.5630 0.036 Uiso 0.516(15) 1 calc PR B 2
C4A C 0.4624(15) 0.4929(11) 0.6181(14) 0.051(5) Uani 0.516(15) 1 d PGU B 2
H4A H 0.5496 0.4531 0.6136 0.051 Uiso 0.516(15) 1 calc PR B 2
C6 C 0.3427(8) 0.7535(5) 0.5628(5) 0.0184(13) Uani 1 1 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'
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
_geom_angle_publ_flag
O1 Sm1 O9 136.29(15) . 2_576 ?
O1 Sm1 O6 75.53(17) . 2_676 ?
O9 Sm1 O6 141.41(16) 2_576 2_676 ?
O1 Sm1 O9 75.67(16) . . ?
O9 Sm1 O9 71.75(16) 2_576 . ?
O6 Sm1 O9 146.83(16) 2_676 . ?
O1 Sm1 O10 83.22(15) . . ?
O9 Sm1 O10 112.08(15) 2_576 . ?
O6 Sm1 O10 89.28(15) 2_676 . ?
O9 Sm1 O10 71.29(16) . . ?
O1 Sm1 O1W 144.65(16) . . ?
O9 Sm1 O1W 78.54(15) 2_576 . ?
O6 Sm1 O1W 76.33(16) 2_676 . ?
O9 Sm1 O1W 121.64(15) . . ?
O10 Sm1 O1W 75.45(15) . . ?
O1 Sm1 N4 75.62(16) . . ?
O9 Sm1 N4 68.92(15) 2_576 . ?
O6 Sm1 N4 111.87(17) 2_676 . ?
O9 Sm1 N4 76.12(16) . . ?
O10 Sm1 N4 144.61(16) . . ?
O1W Sm1 N4 135.55(17) . . ?
O1 Sm1 O7 116.88(16) . . ?
O9 Sm1 O7 69.50(14) 2_576 . ?
O6 Sm1 O7 76.31(15) 2_676 . ?
O9 Sm1 O7 132.32(14) . . ?
O10 Sm1 O7 150.40(14) . . ?
O1W Sm1 O7 76.06(15) . . ?
N4 Sm1 O7 64.79(16) . . ?
O1 Sm1 Sm2 115.88(11) . 2_576 ?
O9 Sm1 Sm2 37.93(10) 2_576 2_576 ?
O6 Sm1 Sm2 117.17(12) 2_676 2_576 ?
O9 Sm1 Sm2 90.21(10) . 2_576 ?
O10 Sm1 Sm2 149.81(10) . 2_576 ?
O1W Sm1 Sm2 95.88(11) . 2_576 ?
N4 Sm1 Sm2 40.46(12) . 2_576 ?
O7 Sm1 Sm2 42.21(9) . 2_576 ?
O1 Sm1 Sm1 106.86(12) . 2_576 ?
O9 Sm1 Sm1 36.10(10) 2_576 2_576 ?
O6 Sm1 Sm1 177.48(12) 2_676 2_576 ?
O9 Sm1 Sm1 35.65(10) . 2_576 ?
O10 Sm1 Sm1 91.81(10) . 2_576 ?
O1W Sm1 Sm1 101.74(11) . 2_576 ?
N4 Sm1 Sm1 68.31(13) . 2_576 ?
O7 Sm1 Sm1 101.70(9) . 2_576 ?
Sm2 Sm1 Sm1 61.198(8) 2_576 2_576 ?
O1 Sm1 Sm2 81.97(13) . . ?
O9 Sm1 Sm2 88.40(10) 2_576 . ?
O6 Sm1 Sm2 122.75(12) 2_676 . ?
O9 Sm1 Sm2 36.26(10) . . ?
O10 Sm1 Sm2 35.62(10) . . ?
O1W Sm1 Sm2 95.80(11) . . ?
N4 Sm1 Sm2 112.21(13) . . ?
O7 Sm1 Sm2 157.46(9) . . ?
Sm2 Sm1 Sm2 120.039(9) 2_576 . ?
Sm1 Sm1 Sm2 58.842(10) 2_576 . ?
O5 Sm2 O3 79.91(19) . . ?
O5 Sm2 O2 76.94(19) . 2_676 ?
O3 Sm2 O2 147.60(18) . 2_676 ?
O5 Sm2 O10 149.84(15) . . ?
O3 Sm2 O10 108.41(16) . . ?
O2 Sm2 O10 82.33(17) 2_676 . ?
O5 Sm2 O9 138.00(16) . . ?
O3 Sm2 O9 73.57(16) . . ?
O2 Sm2 O9 137.87(16) 2_676 . ?
O10 Sm2 O9 71.00(15) . . ?
O5 Sm2 O10 81.30(16) . 2_676 ?
O3 Sm2 O10 71.33(16) . 2_676 ?
O2 Sm2 O10 82.97(15) 2_676 2_676 ?
O10 Sm2 O10 74.57(16) . 2_676 ?
O9 Sm2 O10 118.58(14) . 2_676 ?
O5 Sm2 N4 112.57(18) . 2_576 ?
O3 Sm2 N4 134.44(17) . 2_576 ?
O2 Sm2 N4 76.12(17) 2_676 2_576 ?
O10 Sm2 N4 82.82(17) . 2_576 ?
O9 Sm2 N4 68.83(15) . 2_576 ?
O10 Sm2 N4 150.99(16) 2_676 2_576 ?
O5 Sm2 O7 73.87(15) . 2_576 ?
O3 Sm2 O7 77.38(15) . 2_576 ?
O2 Sm2 O7 116.69(16) 2_676 2_576 ?
O10 Sm2 O7 135.79(14) . 2_576 ?
O9 Sm2 O7 68.99(14) . 2_576 ?
O10 Sm2 O7 142.86(14) 2_676 2_576 ?
N4 Sm2 O7 65.86(16) 2_576 2_576 ?
O5 Sm2 Sm1 115.68(12) . 2_576 ?
O3 Sm2 Sm1 93.11(13) . 2_576 ?
O2 Sm2 Sm1 117.27(12) 2_676 2_576 ?
O10 Sm2 Sm1 93.21(10) . 2_576 ?
O9 Sm2 Sm1 36.79(10) . 2_576 ?
O10 Sm2 Sm1 155.24(10) 2_676 2_576 ?
N4 Sm2 Sm1 41.46(12) 2_576 2_576 ?
O7 Sm2 Sm1 42.71(10) 2_576 2_576 ?
O5 Sm2 Sm2 116.26(12) . 2_676 ?
O3 Sm2 Sm2 89.63(12) . 2_676 ?
O2 Sm2 Sm2 80.75(13) 2_676 2_676 ?
O10 Sm2 Sm2 37.69(10) . 2_676 ?
O9 Sm2 Sm2 95.78(10) . 2_676 ?
O10 Sm2 Sm2 36.88(10) 2_676 2_676 ?
N4 Sm2 Sm2 118.48(13) 2_576 2_676 ?
O7 Sm2 Sm2 162.15(9) 2_576 2_676 ?
Sm1 Sm2 Sm2 127.641(14) 2_576 2_676 ?
O5 Sm2 Sm1 173.54(13) . . ?
O3 Sm2 Sm1 95.29(13) . . ?
O2 Sm2 Sm1 109.14(14) 2_676 . ?
O10 Sm2 Sm1 35.96(10) . . ?
O9 Sm2 Sm1 35.63(10) . . ?
O10 Sm2 Sm1 101.35(10) 2_676 . ?
N4 Sm2 Sm1 67.78(13) 2_576 . ?
O7 Sm2 Sm1 100.97(10) 2_576 . ?
Sm1 Sm2 Sm1 59.961(9) 2_576 . ?
Sm2 Sm2 Sm1 67.717(11) 2_676 . ?
C6 O1 Sm1 141.7(4) . . ?
C6 O2 Sm2 137.2(4) . 2_676 ?
C12 O3 Sm2 134.8(4) . . ?
C18 O5 Sm2 152.4(4) . . ?
C18 O6 Sm1 135.3(4) . 2_676 ?
Sm2 O7 Sm1 95.08(14) 2_576 . ?
Sm1 O9 Sm1 108.25(16) 2_576 . ?
Sm1 O9 Sm2 105.29(16) 2_576 . ?
Sm1 O9 Sm2 108.11(16) . . ?
Sm2 O10 Sm1 108.42(16) . . ?
Sm2 O10 Sm2 105.43(16) . 2_676 ?
Sm1 O10 Sm2 125.58(18) . 2_676 ?
N5 N4 Sm2 129.1(5) . 2_576 ?
N5 N4 Sm1 132.1(5) . . ?
Sm2 N4 Sm1 98.08(17) 2_576 . ?
N6 N5 N4 178.6(9) . . ?
C10 N2 C9 120.0 . . ?
C11 C10 N2 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C11 H11 120.0 . . ?
C11 C7 C8 120.0 . . ?
C11 C7 C12 119.0(4) . . ?
C8 C7 C12 121.0(4) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 N2 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C9 H9 120.0 . . ?
O4 C12 O3 124.7(6) . . ?
O4 C12 C7 119.4(6) . . ?
O3 C12 C7 115.9(5) . . ?
C15 N3 C16 120.0 . . ?
C14 C15 N3 120.0 . . ?
C14 C15 H15 120.0 . . ?
N3 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C13 C14 120.0 . . ?
C17 C13 C18 119.9(7) . . ?
C14 C13 C18 120.1(7) . . ?
C13 C17 C16 120.0 . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 N3 120.0 . . ?
C17 C16 H16 120.0 . . ?
N3 C16 H16 120.0 . . ?
C15A N3A C16A 120.0 . . ?
N3A C15A C14A 120.0 . . ?
N3A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A C17A 120.0 . . ?
C14A C13A C18 120.8(6) . . ?
C17A C13A C18 119.1(6) . . ?
C16A C17A C13A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C13A C17A H17A 120.0 . . ?
C17A C16A N3A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N3A C16A H16A 120.0 . . ?
O5 C18 O6 124.8(6) . . ?
O5 C18 C13 118.8(6) . . ?
O6 C18 C13 116.3(7) . . ?
O5 C18 C13A 116.9(7) . . ?
O6 C18 C13A 118.2(7) . . ?
C13 C18 C13A 4.3(6) . . ?
C3 N1 C4 120.0 . . ?
N1 C3 C2 120.0 . . ?
N1 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C5 C1 C2 120.0 . . ?
C5 C1 C6 120.4(8) . . ?
C2 C1 C6 119.5(8) . . ?
C1 C5 C4 120.0 . . ?
C1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 N1 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C4 H4 120.0 . . ?
C3A N1A C4A 120.0 . . ?
C2A C3A N1A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N1A C3A H3A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C5A C1A C2A 120.0 . . ?
C5A C1A C6 120.8(8) . . ?
C2A C1A C6 119.2(8) . . ?
C1A C5A C4A 120.0 . . ?
C1A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A N1A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
N1A C4A H4A 120.0 . . ?
O2 C6 O1 125.3(6) . . ?
O2 C6 C1A 116.7(7) . . ?
O1 C6 C1A 117.8(7) . . ?
O2 C6 C1 119.3(7) . . ?
O1 C6 C1 115.3(7) . . ?
C1A C6 C1 7.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.374(4) . ?
Sm1 O9 2.378(4) 2_576 ?
Sm1 O6 2.404(4) 2_676 ?
Sm1 O9 2.405(4) . ?
Sm1 O10 2.428(4) . ?
Sm1 O1W 2.446(4) . ?
Sm1 N4 2.562(5) . ?
Sm1 O7 2.609(4) . ?
Sm1 Sm2 3.8310(5) 2_576 ?
Sm1 Sm1 3.8755(6) 2_576 ?
Sm1 Sm2 3.9230(4) . ?
Sm2 O5 2.382(5) . ?
Sm2 O3 2.380(4) . ?
Sm2 O2 2.400(5) 2_676 ?
Sm2 O10 2.408(4) . ?
Sm2 O9 2.441(4) . ?
Sm2 O10 2.453(4) 2_676 ?
Sm2 N4 2.511(5) 2_576 ?
Sm2 O7 2.584(4) 2_576 ?
Sm2 Sm1 3.8310(5) 2_576 ?
Sm2 Sm2 3.8680(6) 2_676 ?
O1 C6 1.248(8) . ?
O2 C6 1.241(8) . ?
O2 Sm2 2.400(4) 2_676 ?
O3 C12 1.273(8) . ?
O4 C12 1.248(8) . ?
O5 C18 1.232(9) . ?
O6 C18 1.275(7) . ?
O6 Sm1 2.404(4) 2_676 ?
O7 Sm2 2.584(4) 2_576 ?
O9 Sm1 2.378(4) 2_576 ?
O10 Sm2 2.453(4) 2_676 ?
N4 N5 1.181(7) . ?
N4 Sm2 2.511(5) 2_576 ?
N5 N6 1.139(9) . ?
N2 C10 1.372(3) . ?
N2 C9 1.372(3) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 C7 1.372(3) . ?
C11 H11 0.9300 . ?
C7 C8 1.372(3) . ?
C7 C12 1.543(7) . ?
C8 C9 1.372(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
N3 C15 1.367(8) . ?
N3 C16 1.368(8) . ?
C15 C14 1.367(8) . ?
C15 H15 0.9300 . ?
C14 C13 1.367(8) . ?
C14 H14 0.9300 . ?
C13 C17 1.367(8) . ?
C13 C18 1.541(13) . ?
C17 C16 1.367(8) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
N3A C15A 1.361(7) . ?
N3A C16A 1.361(7) . ?
C15A C14A 1.361(7) . ?
C15A H15A 0.9300 . ?
C14A C13A 1.361(7) . ?
C14A H14A 0.9300 . ?
C13A C17A 1.361(7) . ?
C13A C18 1.528(12) . ?
C17A C16A 1.361(7) . ?
C17A H17A 0.9300 . ?
C16A H16A 0.9300 . ?
N1 C3 1.356(9) . ?
N1 C4 1.356(9) . ?
C3 C2 1.356(9) . ?
C3 H3 0.9300 . ?
C2 C1 1.356(9) . ?
C2 H2 0.9300 . ?
C1 C5 1.356(9) . ?
C1 C6 1.578(14) . ?
C5 C4 1.356(9) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
N1A C3A 1.385(9) . ?
N1A C4A 1.386(9) . ?
C3A C2A 1.385(9) . ?
C3A H3A 0.9300 . ?
C2A C1A 1.385(9) . ?
C2A H2A 0.9300 . ?
C1A C5A 1.385(9) . ?
C1A C6 1.488(14) . ?
C5A C4A 1.385(9) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
