#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228572.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_2228572
loop_
_publ_author_name
'Hu, Guobo'
'Wang, Chiya'
'Jin, Dingfeng'
'Jin, Hongxiao'
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')samarium(III)
;
_journal_coeditor_code           SU2228
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1613
_journal_paper_doi               10.1107/S1600536810047136
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sm (C7 H5 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 N5 O11 Sm'
_chemical_formula_sum            'C38 H26 N5 O11 Sm'
_chemical_formula_weight         878.99
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-
κ²O,O')bis(1,10-phenanthroline-
κ²N,N')samarium(III)
;
_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                 127.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2022(3)
_cell_length_b                   26.7672(7)
_cell_length_c                   14.3326(5)
_cell_measurement_reflns_used    7456
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.4536
_cell_measurement_theta_min      3.2997
_cell_volume                     3403.4(2)
_computing_cell_refinement
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11856
_diffrn_reflns_theta_full        67.53
_diffrn_reflns_theta_max         67.53
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    13.591
_exptl_absorpt_correction_T_max  0.0940
_exptl_absorpt_correction_T_min  0.0739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[ABSPACK in CrysAlis PRO RED (Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.355
_refine_diff_density_min         -2.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0480
_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)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5456
_reflns_number_total             6027
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228572
_cod_database_fobs_code          2228572
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm1 0.56897(3) 0.861766(8) 0.279589(19) 0.02143(11) Uani d . 1 . .
O O1 0.8344(4) 0.89268(14) 0.4021(4) 0.0424(9) Uani d . 1 . .
O O2 0.8043(4) 0.81199(13) 0.3668(3) 0.0345(8) Uani d . 1 . .
O O3 1.0803(5) 0.93558(17) 0.4708(5) 0.0656(14) Uani d . 1 . .
H H27 0.9948 0.9328 0.4511 0.098 Uiso calc R 1 . .
O O4 1.0183(4) 0.75825(14) 0.3973(3) 0.0421(9) Uani d . 1 . .
H H31 0.9363 0.7639 0.3823 0.063 Uiso calc R 1 . .
O O5 0.6113(4) 0.91857(13) 0.4429(3) 0.0370(8) Uani d . 1 . .
O O6 0.6545(4) 0.83811(13) 0.4803(3) 0.0361(8) Uani d . 1 . .
O O7 0.6655(7) 0.97939(15) 0.6052(4) 0.0731(17) Uani d . 1 . .
H H34 0.6395 0.9708 0.5403 0.110 Uiso calc R 1 . .
O O8 0.7432(5) 0.80232(14) 0.6803(4) 0.0513(11) Uani d . 1 . .
H H38 0.7138 0.8017 0.6121 0.077 Uiso calc R 1 . .
O O9 0.5441(4) 0.80040(13) 0.1275(3) 0.0399(8) Uani d . 1 . .
O O10 0.6521(5) 0.87136(14) 0.1517(4) 0.0423(9) Uani d . 1 . .
O O11 0.6352(6) 0.8162(2) 0.0333(4) 0.0745(16) Uani d . 1 . .
N N1 0.5255(5) 0.95464(14) 0.2095(3) 0.0285(8) Uani d . 1 . .
N N2 0.3339(5) 0.88100(14) 0.0607(3) 0.0257(8) Uani d . 1 . .
N N3 0.3170(5) 0.86703(14) 0.2519(4) 0.0265(8) Uani d . 1 . .
N N4 0.4413(4) 0.77832(13) 0.2615(3) 0.0256(8) Uani d . 1 . .
N N5 0.6111(5) 0.82878(18) 0.1017(4) 0.0369(10) Uani d . 1 . .
C C1 0.6194(7) 0.99111(19) 0.2810(5) 0.0377(12) Uani d . 1 . .
H H1 0.6950 0.9837 0.3598 0.045 Uiso calc R 1 . .
C C2 0.6085(8) 1.0397(2) 0.2421(6) 0.0472(14) Uani d . 1 . .
H H2 0.6764 1.0639 0.2947 0.057 Uiso calc R 1 . .
C C3 0.4987(7) 1.05217(17) 0.1271(6) 0.0413(13) Uani d . 1 . .
H H3 0.4911 1.0846 0.1008 0.050 Uiso calc R 1 . .
C C4 0.3974(6) 1.01504(17) 0.0494(5) 0.0319(10) Uani d . 1 . .
C C5 0.4155(5) 0.96681(16) 0.0939(4) 0.0257(9) Uani d . 1 . .
C C6 0.3146(5) 0.92780(17) 0.0160(4) 0.0253(9) Uani d . 1 . .
C C7 0.1982(5) 0.9392(2) -0.1042(4) 0.0323(10) Uani d . 1 . .
C C8 0.1840(6) 0.9888(2) -0.1461(5) 0.0418(13) Uani d . 1 . .
H H8 0.1082 0.9962 -0.2249 0.050 Uiso calc R 1 . .
C C9 0.2792(7) 1.0252(2) -0.0727(5) 0.0419(13) Uani d . 1 . .
H H9 0.2681 1.0573 -0.1017 0.050 Uiso calc R 1 . .
C C10 0.1017(6) 0.9002(2) -0.1772(5) 0.0402(12) Uani d . 1 . .
H H10 0.0255 0.9063 -0.2567 0.048 Uiso calc R 1 . .
C C11 0.1190(6) 0.8536(2) -0.1323(5) 0.0386(12) Uani d . 1 . .
H H11 0.0546 0.8277 -0.1796 0.046 Uiso calc R 1 . .
C C12 0.2376(6) 0.84599(19) -0.0121(4) 0.0326(11) Uani d . 1 . .
H H12 0.2491 0.8142 0.0185 0.039 Uiso calc R 1 . .
C C13 0.2574(6) 0.9104(2) 0.2502(5) 0.0392(12) Uani d . 1 . .
H H13 0.3166 0.9390 0.2751 0.047 Uiso calc R 1 . .
C C14 0.1097(7) 0.9147(2) 0.2125(5) 0.0482(15) Uani d . 1 . .
H H14 0.0715 0.9456 0.2119 0.058 Uiso calc R 1 . .
C C15 0.0213(7) 0.8725(3) 0.1762(5) 0.0469(14) Uani d . 1 . .
H H15 -0.0779 0.8749 0.1495 0.056 Uiso calc R 1 . .
C C16 0.0812(6) 0.8262(2) 0.1797(4) 0.0359(11) Uani d . 1 . .
C C17 0.2304(5) 0.82545(19) 0.2191(4) 0.0295(10) Uani d . 1 . .
C C18 0.2987(5) 0.77830(17) 0.2286(4) 0.0267(9) Uani d . 1 . .
C C19 0.2179(6) 0.7335(2) 0.2043(4) 0.0340(11) Uani d . 1 . .
C C20 0.0639(7) 0.7363(2) 0.1606(5) 0.0438(13) Uani d . 1 . .
H H20 0.0086 0.7070 0.1410 0.053 Uiso calc R 1 . .
C C21 -0.0021(6) 0.7802(3) 0.1475(5) 0.0477(15) Uani d . 1 . .
H H21 -0.1028 0.7809 0.1173 0.057 Uiso calc R 1 . .
C C22 0.2936(7) 0.68849(19) 0.2237(5) 0.0400(12) Uani d . 1 . .
H H22 0.2451 0.6582 0.2109 0.048 Uiso calc R 1 . .
C C23 0.4378(7) 0.68904(19) 0.2612(4) 0.0385(12) Uani d . 1 . .
H H23 0.4896 0.6593 0.2762 0.046 Uiso calc R 1 . .
C C24 0.5073(6) 0.73497(18) 0.2768(4) 0.0344(11) Uani d . 1 . .
H H24 0.6046 0.7350 0.2991 0.041 Uiso calc R 1 . .
C C25 0.8869(6) 0.85025(18) 0.4003(4) 0.0295(10) Uani d . 1 . .
C C26 1.0401(6) 0.8472(2) 0.4337(4) 0.0315(10) Uani d . 1 . .
C C27 1.1307(6) 0.8902(2) 0.4672(5) 0.0403(12) Uani d . 1 . .
C C28 1.2734(7) 0.8871(3) 0.4977(5) 0.0538(17) Uani d . 1 . .
H H28 1.3333 0.9154 0.5209 0.065 Uiso calc R 1 . .
C C29 1.3266(6) 0.8405(3) 0.4933(5) 0.0505(16) Uani d . 1 . .
H H29 1.4227 0.8382 0.5136 0.061 Uiso calc R 1 . .
C C30 1.2411(6) 0.7983(2) 0.4599(5) 0.0406(12) Uani d . 1 . .
H H30 1.2786 0.7678 0.4568 0.049 Uiso calc R 1 . .
C C31 1.0983(6) 0.8009(2) 0.4306(4) 0.0331(11) Uani d . 1 . .
C C32 0.6540(5) 0.88185(17) 0.5142(4) 0.0278(10) Uani d . 1 . .
C C33 0.7025(5) 0.89010(18) 0.6348(4) 0.0274(9) Uani d . 1 . .
C C34 0.7070(7) 0.9386(2) 0.6748(5) 0.0408(13) Uani d . 1 . .
C C35 0.7551(9) 0.9461(2) 0.7888(6) 0.0562(17) Uani d . 1 . .
H H35 0.7586 0.9782 0.8153 0.067 Uiso calc R 1 . .
C C36 0.7975(7) 0.9058(3) 0.8622(5) 0.0512(15) Uani d . 1 . .
H H36 0.8302 0.9111 0.9387 0.061 Uiso calc R 1 . .
C C37 0.7929(7) 0.8582(2) 0.8260(5) 0.0438(14) Uani d . 1 . .
H H37 0.8215 0.8315 0.8772 0.053 Uiso calc R 1 . .
C C38 0.7453(6) 0.8496(2) 0.7118(4) 0.0321(10) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Sm1 O1 . . 79.60(13) ?
O6 Sm1 O2 . . 75.13(12) ?
O1 Sm1 O2 . . 52.14(11) ?
O6 Sm1 O10 . . 144.12(14) ?
O1 Sm1 O10 . . 70.61(14) ?
O2 Sm1 O10 . . 70.96(13) ?
O6 Sm1 N4 . . 72.23(12) ?
O1 Sm1 N4 . . 135.00(12) ?
O2 Sm1 N4 . . 86.53(11) ?
O10 Sm1 N4 . . 116.30(13) ?
O6 Sm1 O5 . . 51.34(11) ?
O1 Sm1 O5 . . 71.74(13) ?
O2 Sm1 O5 . . 107.85(12) ?
O10 Sm1 O5 . . 130.81(12) ?
N4 Sm1 O5 . . 112.62(12) ?
O6 Sm1 N3 . . 78.86(13) ?
O1 Sm1 N3 . . 143.53(13) ?
O2 Sm1 N3 . . 144.92(11) ?
O10 Sm1 N3 . . 136.88(13) ?
N4 Sm1 N3 . . 63.14(12) ?
O5 Sm1 N3 . . 71.81(13) ?
O6 Sm1 O9 . . 125.05(11) ?
O1 Sm1 O9 . . 105.69(13) ?
O2 Sm1 O9 . . 67.92(12) ?
O10 Sm1 O9 . . 49.84(12) ?
N4 Sm1 O9 . . 66.46(12) ?
O5 Sm1 O9 . . 175.58(12) ?
N3 Sm1 O9 . . 110.77(12) ?
O6 Sm1 N1 . . 122.32(12) ?
O1 Sm1 N1 . . 79.47(13) ?
O2 Sm1 N1 . . 126.21(12) ?
O10 Sm1 N1 . . 71.89(13) ?
N4 Sm1 N1 . . 145.46(12) ?
O5 Sm1 N1 . . 71.10(12) ?
N3 Sm1 N1 . . 87.69(12) ?
O9 Sm1 N1 . . 112.25(12) ?
O6 Sm1 N2 . . 145.35(13) ?
O1 Sm1 N2 . . 131.85(13) ?
O2 Sm1 N2 . . 132.86(12) ?
O10 Sm1 N2 . . 70.09(13) ?
N4 Sm1 N2 . . 87.71(12) ?
O5 Sm1 N2 . . 117.46(12) ?
N3 Sm1 N2 . . 66.80(12) ?
O9 Sm1 N2 . . 66.95(12) ?
N1 Sm1 N2 . . 62.66(12) ?
C25 O1 Sm1 . . 93.2(3) ?
C25 O2 Sm1 . . 93.6(3) ?
C27 O3 H27 . . 109.5 ?
C31 O4 H31 . . 109.5 ?
C32 O5 Sm1 . . 92.5(3) ?
C32 O6 Sm1 . . 96.8(3) ?
C34 O7 H34 . . 109.5 ?
C38 O8 H38 . . 109.5 ?
N5 O9 Sm1 . . 94.9(3) ?
N5 O10 Sm1 . . 98.7(3) ?
C1 N1 C5 . . 117.3(4) ?
C1 N1 Sm1 . . 121.7(3) ?
C5 N1 Sm1 . . 120.7(3) ?
C12 N2 C6 . . 117.4(4) ?
C12 N2 Sm1 . . 122.7(3) ?
C6 N2 Sm1 . . 119.7(3) ?
C13 N3 C17 . . 117.6(5) ?
C13 N3 Sm1 . . 122.3(4) ?
C17 N3 Sm1 . . 119.2(3) ?
C24 N4 C18 . . 118.5(4) ?
C24 N4 Sm1 . . 121.6(3) ?
C18 N4 Sm1 . . 119.8(3) ?
O11 N5 O9 . . 122.1(5) ?
O11 N5 O10 . . 121.5(5) ?
O9 N5 O10 . . 116.4(4) ?
N1 C1 C2 . . 122.7(5) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 120.4(5) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 118.7(5) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 118.0(5) ?
C5 C4 C9 . . 120.0(5) ?
C3 C4 C9 . . 122.0(5) ?
N1 C5 C4 . . 123.0(5) ?
N1 C5 C6 . . 117.8(4) ?
C4 C5 C6 . . 119.2(4) ?
N2 C6 C7 . . 122.1(4) ?
N2 C6 C5 . . 118.5(4) ?
C7 C6 C5 . . 119.3(4) ?
C10 C7 C6 . . 117.6(5) ?
C10 C7 C8 . . 122.7(5) ?
C6 C7 C8 . . 119.6(5) ?
C9 C8 C7 . . 120.8(5) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C4 . . 121.0(5) ?
C8 C9 H9 . . 119.5 ?
C4 C9 H9 . . 119.5 ?
C11 C10 C7 . . 120.4(5) ?
C11 C10 H10 . . 119.8 ?
C7 C10 H10 . . 119.8 ?
C10 C11 C12 . . 117.8(5) ?
C10 C11 H11 . . 121.1 ?
C12 C11 H11 . . 121.1 ?
N2 C12 C11 . . 124.6(5) ?
N2 C12 H12 . . 117.7 ?
C11 C12 H12 . . 117.7 ?
N3 C13 C14 . . 122.7(6) ?
N3 C13 H13 . . 118.6 ?
C14 C13 H13 . . 118.6 ?
C15 C14 C13 . . 119.2(5) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 119.6(5) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C15 C16 C17 . . 117.3(5) ?
C15 C16 C21 . . 123.0(5) ?
C17 C16 C21 . . 119.7(5) ?
N3 C17 C16 . . 123.5(5) ?
N3 C17 C18 . . 117.4(4) ?
C16 C17 C18 . . 119.1(5) ?
N4 C18 C19 . . 121.7(5) ?
N4 C18 C17 . . 118.4(4) ?
C19 C18 C17 . . 119.9(5) ?
C22 C19 C18 . . 117.5(5) ?
C22 C19 C20 . . 123.7(5) ?
C18 C19 C20 . . 118.8(5) ?
C21 C20 C19 . . 121.5(5) ?
C21 C20 H20 . . 119.2 ?
C19 C20 H20 . . 119.2 ?
C20 C21 C16 . . 120.8(5) ?
C20 C21 H21 . . 119.6 ?
C16 C21 H21 . . 119.6 ?
C23 C22 C19 . . 120.0(5) ?
C23 C22 H22 . . 120.0 ?
C19 C22 H22 . . 120.0 ?
C22 C23 C24 . . 119.1(5) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
N4 C24 C23 . . 123.0(5) ?
N4 C24 H24 . . 118.5 ?
C23 C24 H24 . . 118.5 ?
O2 C25 O1 . . 119.1(5) ?
O2 C25 C26 . . 121.1(5) ?
O1 C25 C26 . . 119.8(5) ?
C27 C26 C31 . . 118.5(5) ?
C27 C26 C25 . . 121.2(5) ?
C31 C26 C25 . . 120.3(5) ?
O3 C27 C28 . . 118.2(6) ?
O3 C27 C26 . . 121.0(5) ?
C28 C27 C26 . . 120.8(6) ?
C27 C28 C29 . . 118.9(6) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
C30 C29 C28 . . 121.8(5) ?
C30 C29 H29 . . 119.1 ?
C28 C29 H29 . . 119.1 ?
C29 C30 C31 . . 119.8(6) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
O4 C31 C30 . . 117.4(5) ?
O4 C31 C26 . . 122.4(5) ?
C30 C31 C26 . . 120.2(5) ?
O6 C32 O5 . . 119.3(4) ?
O6 C32 C33 . . 120.0(4) ?
O5 C32 C33 . . 120.6(4) ?
C38 C33 C34 . . 118.8(5) ?
C38 C33 C32 . . 120.5(4) ?
C34 C33 C32 . . 120.6(4) ?
O7 C34 C35 . . 117.5(5) ?
O7 C34 C33 . . 122.2(5) ?
C35 C34 C33 . . 120.3(5) ?
C36 C35 C34 . . 119.5(6) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C37 C36 C35 . . 121.8(5) ?
C37 C36 H36 . . 119.1 ?
C35 C36 H36 . . 119.1 ?
C36 C37 C38 . . 119.9(5) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
O8 C38 C37 . . 117.8(5) ?
O8 C38 C33 . . 122.5(5) ?
C37 C38 C33 . . 119.7(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 O6 . 2.496(4) ?
Sm1 O1 . 2.497(4) ?
Sm1 O2 . 2.503(3) ?
Sm1 O10 . 2.526(4) ?
Sm1 N4 . 2.579(4) ?
Sm1 O5 . 2.581(3) ?
Sm1 N3 . 2.603(4) ?
Sm1 O9 . 2.605(4) ?
Sm1 N1 . 2.613(4) ?
Sm1 N2 . 2.637(4) ?
O1 C25 . 1.286(6) ?
O2 C25 . 1.262(6) ?
O3 C27 . 1.353(8) ?
O3 H27 . 0.8200 ?
O4 C31 . 1.345(6) ?
O4 H31 . 0.8200 ?
O5 C32 . 1.281(6) ?
O6 C32 . 1.269(6) ?
O7 C34 . 1.355(7) ?
O7 H34 . 0.8200 ?
O8 C38 . 1.338(7) ?
O8 H38 . 0.8200 ?
O9 N5 . 1.271(6) ?
O10 N5 . 1.273(6) ?
O11 N5 . 1.212(6) ?
N1 C1 . 1.339(6) ?
N1 C5 . 1.370(6) ?
N2 C12 . 1.325(6) ?
N2 C6 . 1.363(6) ?
N3 C13 . 1.332(6) ?
N3 C17 . 1.358(6) ?
N4 C24 . 1.321(6) ?
N4 C18 . 1.361(6) ?
C1 C2 . 1.391(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.366(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.405(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.399(6) ?
C4 C9 . 1.434(8) ?
C5 C6 . 1.440(7) ?
C6 C7 . 1.420(7) ?
C7 C10 . 1.403(8) ?
C7 C8 . 1.426(7) ?
C8 C9 . 1.350(9) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.363(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.407(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.397(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.377(10) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.395(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.400(7) ?
C16 C21 . 1.442(8) ?
C17 C18 . 1.439(7) ?
C18 C19 . 1.413(7) ?
C19 C22 . 1.399(8) ?
C19 C20 . 1.433(8) ?
C20 C21 . 1.338(9) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.355(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.398(7) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.475(7) ?
C26 C27 . 1.411(7) ?
C26 C31 . 1.415(8) ?
C27 C28 . 1.378(9) ?
C28 C29 . 1.401(11) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.365(9) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.386(7) ?
C30 H30 . 0.9300 ?
C32 C33 . 1.479(7) ?
C33 C38 . 1.406(7) ?
C33 C34 . 1.407(7) ?
C34 C35 . 1.388(8) ?
C35 C36 . 1.373(9) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.367(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.395(8) ?
C37 H37 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H31 O2 . 0.82 1.87 2.594(5) 147
O3 H27 O1 . 0.82 1.83 2.562(6) 149
O8 H38 O6 . 0.82 1.85 2.578(6) 147
O7 H34 O5 . 0.82 1.86 2.589(5) 147
