#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:17:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179916 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021107.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_7021107
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wu, Jiang'
'Lv, Dong-Yu'
'Tang, Yu'
'Zhu, Kongyang'
'Wu, Jincai'
_publ_section_title
;
 Lanthanide coordination polymers based on 5-(2'-carboxylphenyl)
 nicotinate: syntheses, structure diversity, dehydration/hydration,
 luminescence and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4822
_journal_page_last               4830
_journal_paper_doi               10.1039/c2dt32674d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38 H27 N4 O10 Sm'
_chemical_formula_weight         849.99
_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                97.222(3)
_cell_angle_beta                 96.653(3)
_cell_angle_gamma                105.169(3)
_cell_formula_units_Z            2
_cell_length_a                   9.128(3)
_cell_length_b                   13.654(4)
_cell_length_c                   14.128(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1665.5(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12312
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.7108
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0412
_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)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                5179
_reflns_number_total             6119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32674d.txt
_cod_data_source_block           Sm
_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 2.4.2 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      P-1
_cod_database_code               7021107
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 0.37285(3) 0.360094(18) 0.012634(18) 0.02013(9) Uani 1 1 d .
O1 O 0.3324(4) 0.2903(3) 0.1636(2) 0.0313(8) Uani 1 1 d .
O2 O 0.5175(4) 0.2542(3) 0.0941(3) 0.0366(9) Uani 1 1 d .
O3 O 0.3275(6) -0.0177(3) 0.3745(3) 0.0634(13) Uani 1 1 d .
H5 H 0.2857 -0.0715 0.3371 0.095 Uiso 1 1 calc R
O4 O 0.1287(6) -0.0721(4) 0.4470(5) 0.098(2) Uani 1 1 d .
O5 O 0.5627(4) 0.3524(2) -0.0928(2) 0.0299(8) Uani 1 1 d .
O6 O 0.7192(4) 0.5084(2) -0.0930(2) 0.0300(8) Uani 1 1 d .
O7 O 1.2240(4) 0.3677(3) -0.1362(3) 0.0357(9) Uani 1 1 d .
O8 O 1.4046(4) 0.5140(3) -0.0988(2) 0.0308(8) Uani 1 1 d .
O9 O 0.0408(6) 0.2007(4) 0.3929(4) 0.0937(18) Uani 1 1 d .
H1W H -0.0523 0.2014 0.3809 0.112 Uiso 1 1 d R
H2W H 0.0955 0.2252 0.3648 0.112 Uiso 1 1 d R
O10 O 0.1598(11) 0.3737(6) 0.2972(6) 0.188(4) Uani 1 1 d .
H3W H 0.2113 0.3498 0.2584 0.226 Uiso 1 1 d R
H4W H 0.0732 0.3603 0.3085 0.226 Uiso 1 1 d R
N1 N 0.7298(6) 0.2044(4) 0.3514(4) 0.0537(14) Uani 1 1 d .
N2 N 0.7879(5) 0.2128(3) -0.2778(3) 0.0361(11) Uani 1 1 d .
N3 N 0.0820(4) 0.2691(3) 0.0037(3) 0.0285(10) Uani 1 1 d .
N4 N 0.2709(5) 0.1714(3) -0.0753(3) 0.0296(10) Uani 1 1 d .
C1 C 0.4495(6) 0.2576(4) 0.1657(4) 0.0273(11) Uani 1 1 d .
C2 C 0.5108(6) 0.2264(4) 0.2558(4) 0.0306(12) Uani 1 1 d .
C3 C 0.6614(7) 0.2226(4) 0.2710(4) 0.0412(14) Uani 1 1 d .
H3 H 0.7184 0.2338 0.2209 0.049 Uiso 1 1 calc R
C4 C 0.6469(7) 0.1890(5) 0.4222(5) 0.0504(16) Uani 1 1 d .
H4 H 0.6937 0.1770 0.4800 0.061 Uiso 1 1 calc R
C5 C 0.4960(6) 0.1897(4) 0.4150(4) 0.0342(13) Uani 1 1 d .
C6 C 0.4275(6) 0.2097(4) 0.3304(4) 0.0319(12) Uani 1 1 d .
H6 H 0.3258 0.2118 0.3236 0.038 Uiso 1 1 calc R
C7 C 0.4137(6) 0.1785(4) 0.5003(4) 0.0343(13) Uani 1 1 d .
C8 C 0.4535(8) 0.2593(5) 0.5736(4) 0.0520(17) Uani 1 1 d .
H8 H 0.5321 0.3170 0.5693 0.062 Uiso 1 1 calc R
C9 C 0.3822(8) 0.2592(5) 0.6542(5) 0.0552(18) Uani 1 1 d .
H9 H 0.4149 0.3150 0.7042 0.066 Uiso 1 1 calc R
C10 C 0.2637(8) 0.1772(6) 0.6601(5) 0.0545(17) Uani 1 1 d .
H10 H 0.2117 0.1777 0.7129 0.065 Uiso 1 1 calc R
C11 C 0.2213(7) 0.0939(5) 0.5882(5) 0.0513(16) Uani 1 1 d .
H11 H 0.1418 0.0368 0.5928 0.062 Uiso 1 1 calc R
C12 C 0.2967(7) 0.0940(4) 0.5078(4) 0.0374(14) Uani 1 1 d .
C13 C 0.2410(8) -0.0040(5) 0.4367(5) 0.0586(19) Uani 1 1 d .
C14 C 0.7667(5) 0.3645(4) -0.1839(4) 0.0250(11) Uani 1 1 d .
C15 C 0.7176(6) 0.2613(4) -0.2185(4) 0.0324(12) Uani 1 1 d .
H15 H 0.6293 0.2227 -0.1993 0.039 Uiso 1 1 calc R
C16 C 0.9154(6) 0.2701(4) -0.3039(4) 0.0346(13) Uani 1 1 d .
H16 H 0.9667 0.2374 -0.3451 0.042 Uiso 1 1 calc R
C17 C 0.9756(5) 0.3750(4) -0.2732(3) 0.0233(11) Uani 1 1 d .
C18 C 0.8974(5) 0.4224(4) -0.2133(3) 0.0257(11) Uani 1 1 d .
H18 H 0.9319 0.4931 -0.1927 0.031 Uiso 1 1 calc R
C19 C 0.6759(5) 0.4126(4) -0.1182(3) 0.0243(11) Uani 1 1 d .
C20 C 1.1127(5) 0.4295(4) -0.3134(4) 0.0260(11) Uani 1 1 d .
C21 C 1.0958(7) 0.4371(5) -0.4100(4) 0.0451(15) Uani 1 1 d .
H21 H 0.9990 0.4106 -0.4472 0.054 Uiso 1 1 calc R
C22 C 1.2178(7) 0.4827(5) -0.4535(4) 0.0508(17) Uani 1 1 d .
H22 H 1.2037 0.4855 -0.5193 0.061 Uiso 1 1 calc R
C23 C 1.3599(7) 0.5239(4) -0.3989(4) 0.0422(15) Uani 1 1 d .
H23 H 1.4424 0.5562 -0.4274 0.051 Uiso 1 1 calc R
C24 C 1.3813(6) 0.5179(4) -0.3022(4) 0.0340(13) Uani 1 1 d .
H24 H 1.4784 0.5456 -0.2657 0.041 Uiso 1 1 calc R
C25 C 1.2583(5) 0.4705(3) -0.2585(3) 0.0231(11) Uani 1 1 d .
C26 C 1.2953(5) 0.4510(4) -0.1574(4) 0.0249(11) Uani 1 1 d .
C27 C -0.0113(6) 0.3161(4) 0.0426(4) 0.0394(14) Uani 1 1 d .
H27 H 0.0291 0.3840 0.0730 0.047 Uiso 1 1 calc R
C28 C -0.1679(6) 0.2690(5) 0.0406(4) 0.0470(16) Uani 1 1 d .
H28 H -0.2299 0.3050 0.0685 0.056 Uiso 1 1 calc R
C29 C -0.2259(6) 0.1711(5) -0.0024(5) 0.0478(16) Uani 1 1 d .
H29 H -0.3281 0.1375 -0.0008 0.057 Uiso 1 1 calc R
C30 C -0.1365(6) 0.1183(4) -0.0496(4) 0.0420(15) Uani 1 1 d .
C31 C 0.0198(6) 0.1714(4) -0.0439(4) 0.0287(12) Uani 1 1 d .
C32 C -0.1919(7) 0.0170(5) -0.0991(5) 0.0582(18) Uani 1 1 d .
H32 H -0.2948 -0.0179 -0.1018 0.070 Uiso 1 1 calc R
C33 C -0.1008(8) -0.0314(5) -0.1427(5) 0.061(2) Uani 1 1 d .
H33 H -0.1419 -0.0981 -0.1761 0.073 Uiso 1 1 calc R
C34 C 0.0597(7) 0.0195(4) -0.1379(4) 0.0421(15) Uani 1 1 d .
C35 C 0.1195(6) 0.1205(4) -0.0870(4) 0.0309(12) Uani 1 1 d .
C36 C 0.1616(8) -0.0270(4) -0.1780(5) 0.0500(16) Uani 1 1 d .
H36 H 0.1258 -0.0931 -0.2135 0.060 Uiso 1 1 calc R
C37 C 0.3131(8) 0.0239(4) -0.1655(5) 0.0504(16) Uani 1 1 d .
H37 H 0.3823 -0.0070 -0.1915 0.060 Uiso 1 1 calc R
C38 C 0.3631(6) 0.1222(4) -0.1135(4) 0.0385(14) Uani 1 1 d .
H38 H 0.4675 0.1560 -0.1047 0.046 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'
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
O8 Sm1 O6 74.50(11) 2_765 2_665
O8 Sm1 O7 127.45(12) 2_765 1_455
O6 Sm1 O7 89.64(12) 2_665 1_455
O8 Sm1 O5 77.50(11) 2_765 .
O6 Sm1 O5 136.31(11) 2_665 .
O7 Sm1 O5 81.48(12) 1_455 .
O8 Sm1 O1 88.86(12) 2_765 .
O6 Sm1 O1 81.28(11) 2_665 .
O7 Sm1 O1 138.66(11) 1_455 .
O5 Sm1 O1 131.05(11) . .
O8 Sm1 O2 77.45(12) 2_765 .
O6 Sm1 O2 125.37(12) 2_665 .
O7 Sm1 O2 143.52(13) 1_455 .
O5 Sm1 O2 78.95(12) . .
O1 Sm1 O2 52.13(11) . .
O8 Sm1 N4 143.65(12) 2_765 .
O6 Sm1 N4 139.80(12) 2_665 .
O7 Sm1 N4 74.79(13) 1_455 .
O5 Sm1 N4 78.63(12) . .
O1 Sm1 N4 86.53(12) . .
O2 Sm1 N4 71.36(13) . .
O8 Sm1 N3 147.47(12) 2_765 .
O6 Sm1 N3 77.24(12) 2_665 .
O7 Sm1 N3 67.53(12) 1_455 .
O5 Sm1 N3 134.96(12) . .
O1 Sm1 N3 71.12(12) . .
O2 Sm1 N3 107.04(12) . .
N4 Sm1 N3 62.58(13) . .
O8 Sm1 O8 77.79(12) 2_765 1_455
O6 Sm1 O8 72.96(11) 2_665 1_455
O7 Sm1 O8 49.69(10) 1_455 1_455
O5 Sm1 O8 68.78(10) . 1_455
O1 Sm1 O8 153.31(11) . 1_455
O2 Sm1 O8 142.73(10) . 1_455
N4 Sm1 O8 117.79(12) . 1_455
N3 Sm1 O8 108.86(11) . 1_455
O8 Sm1 C26 103.06(13) 2_765 1_455
O6 Sm1 C26 82.43(12) 2_665 1_455
O7 Sm1 C26 24.40(12) 1_455 1_455
O5 Sm1 C26 72.03(12) . 1_455
O1 Sm1 C26 156.42(12) . 1_455
O2 Sm1 C26 149.97(12) . 1_455
N4 Sm1 C26 95.09(13) . 1_455
N3 Sm1 C26 88.72(13) . 1_455
O8 Sm1 C26 25.42(11) 1_455 1_455
O8 Sm1 Sm1 42.33(9) 2_765 2_665
O6 Sm1 Sm1 68.87(8) 2_665 2_665
O7 Sm1 Sm1 85.14(8) 1_455 2_665
O5 Sm1 Sm1 67.80(8) . 2_665
O1 Sm1 Sm1 127.14(8) . 2_665
O2 Sm1 Sm1 114.79(9) . 2_665
N4 Sm1 Sm1 143.06(9) . 2_665
N3 Sm1 Sm1 136.31(9) . 2_665
O8 Sm1 Sm1 35.46(7) 1_455 2_665
C26 Sm1 Sm1 60.78(10) 1_455 2_665
C1 O1 Sm1 93.3(3) . .
C1 O2 Sm1 92.4(3) . .
C13 O3 H5 109.5 . .
C19 O5 Sm1 138.6(3) . .
C19 O6 Sm1 138.2(3) . 2_665
C26 O7 Sm1 102.9(3) . 1_655
C26 O8 Sm1 170.3(3) . 2_765
C26 O8 Sm1 85.3(3) . 1_655
Sm1 O8 Sm1 102.21(12) 2_765 1_655
H1W O9 H2W 119.8 . .
H3W O10 H4W 138.2 . .
C3 N1 C4 116.9(5) . .
C15 N2 C16 116.7(4) . .
C27 N3 C31 117.4(4) . .
C27 N3 Sm1 121.9(3) . .
C31 N3 Sm1 120.6(3) . .
C38 N4 C35 117.5(4) . .
C38 N4 Sm1 121.6(3) . .
C35 N4 Sm1 120.8(3) . .
O2 C1 O1 120.8(5) . .
O2 C1 C2 119.6(4) . .
O1 C1 C2 119.6(4) . .
C6 C2 C3 117.3(5) . .
C6 C2 C1 122.4(5) . .
C3 C2 C1 120.0(5) . .
N1 C3 C2 124.5(5) . .
N1 C3 H3 117.8 . .
C2 C3 H3 117.8 . .
N1 C4 C5 123.7(6) . .
N1 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C4 C5 C6 118.2(5) . .
C4 C5 C7 120.3(5) . .
C6 C5 C7 121.2(5) . .
C5 C6 C2 119.4(5) . .
C5 C6 H6 120.3 . .
C2 C6 H6 120.3 . .
C8 C7 C12 118.0(6) . .
C8 C7 C5 117.3(5) . .
C12 C7 C5 124.7(5) . .
C7 C8 C9 122.5(6) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C10 C9 C8 119.5(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 119.7(6) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.2(6) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 120.1(5) . .
C7 C12 C13 125.8(5) . .
C11 C12 C13 114.1(6) . .
O4 C13 O3 122.4(6) . .
O4 C13 C12 120.5(6) . .
O3 C13 C12 116.5(6) . .
C15 C14 C18 118.0(4) . .
C15 C14 C19 119.9(4) . .
C18 C14 C19 122.1(4) . .
N2 C15 C14 124.1(5) . .
N2 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
N2 C16 C17 124.1(4) . .
N2 C16 H16 118.0 . .
C17 C16 H16 118.0 . .
C18 C17 C16 117.2(4) . .
C18 C17 C20 124.7(4) . .
C16 C17 C20 117.9(4) . .
C17 C18 C14 119.8(5) . .
C17 C18 H18 120.1 . .
C14 C18 H18 120.1 . .
O6 C19 O5 125.3(4) . .
O6 C19 C14 117.8(4) . .
O5 C19 C14 116.8(4) . .
C21 C20 C25 118.2(5) . .
C21 C20 C17 118.5(5) . .
C25 C20 C17 123.2(4) . .
C20 C21 C22 122.1(6) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 119.3(5) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.3(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 120.4(5) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C20 119.6(5) . .
C24 C25 C26 117.1(4) . .
C20 C25 C26 122.5(4) . .
O7 C26 O8 121.4(5) . .
O7 C26 C25 118.0(4) . .
O8 C26 C25 120.3(4) . .
O7 C26 Sm1 52.6(2) . 1_655
O8 C26 Sm1 69.2(3) . 1_655
C25 C26 Sm1 164.5(3) . 1_655
N3 C27 C28 123.6(6) . .
N3 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
C29 C28 C27 118.3(6) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C28 C29 C30 121.4(5) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C32 124.2(5) . .
C29 C30 C31 116.4(5) . .
C32 C30 C31 119.4(6) . .
N3 C31 C30 122.7(5) . .
N3 C31 C35 117.8(4) . .
C30 C31 C35 119.5(5) . .
C33 C32 C30 122.1(6) . .
C33 C32 H32 118.9 . .
C30 C32 H32 118.9 . .
C32 C33 C34 120.3(6) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C36 C34 C35 117.7(5) . .
C36 C34 C33 123.4(6) . .
C35 C34 C33 118.9(6) . .
N4 C35 C34 122.2(5) . .
N4 C35 C31 118.1(5) . .
C34 C35 C31 119.8(5) . .
C37 C36 C34 119.9(6) . .
C37 C36 H36 120.0 . .
C34 C36 H36 120.0 . .
C36 C37 C38 118.9(6) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
N4 C38 C37 123.9(5) . .
N4 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O8 2.375(3) 2_765
Sm1 O6 2.392(3) 2_665
Sm1 O7 2.396(3) 1_455
Sm1 O5 2.426(3) .
Sm1 O1 2.471(3) .
Sm1 O2 2.495(3) .
Sm1 N4 2.592(4) .
Sm1 N3 2.601(4) .
Sm1 O8 2.756(4) 1_455
Sm1 C26 2.938(5) 1_455
Sm1 Sm1 4.0008(11) 2_665
O1 C1 1.260(6) .
O2 C1 1.250(6) .
O3 C13 1.276(7) .
O3 H5 0.8200 .
O4 C13 1.227(8) .
O5 C19 1.261(5) .
O6 C19 1.253(5) .
O6 Sm1 2.392(3) 2_665
O7 C26 1.246(6) .
O7 Sm1 2.396(3) 1_655
O8 C26 1.265(5) .
O8 Sm1 2.375(3) 2_765
O8 Sm1 2.756(4) 1_655
O9 H1W 0.8496 .
O9 H2W 0.7155 .
O10 H3W 0.8504 .
O10 H4W 0.8032 .
N1 C3 1.316(7) .
N1 C4 1.328(7) .
N2 C15 1.326(6) .
N2 C16 1.341(6) .
N3 C27 1.321(6) .
N3 C31 1.358(6) .
N4 C38 1.327(6) .
N4 C35 1.355(6) .
C1 C2 1.486(7) .
C2 C6 1.377(7) .
C2 C3 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.372(8) .
C4 H4 0.9300 .
C5 C6 1.375(7) .
C5 C7 1.496(7) .
C6 H6 0.9300 .
C7 C8 1.356(8) .
C7 C12 1.376(8) .
C8 C9 1.375(8) .
C8 H8 0.9300 .
C9 C10 1.357(9) .
C9 H9 0.9300 .
C10 C11 1.366(9) .
C10 H10 0.9300 .
C11 C12 1.394(8) .
C11 H11 0.9300 .
C12 C13 1.499(8) .
C14 C15 1.368(6) .
C14 C18 1.388(6) .
C14 C19 1.513(6) .
C15 H15 0.9300 .
C16 C17 1.385(7) .
C16 H16 0.9300 .
C17 C18 1.375(6) .
C17 C20 1.491(6) .
C18 H18 0.9300 .
C20 C21 1.376(7) .
C20 C25 1.395(6) .
C21 C22 1.377(8) .
C21 H21 0.9300 .
C22 C23 1.368(8) .
C22 H22 0.9300 .
C23 C24 1.373(8) .
C23 H23 0.9300 .
C24 C25 1.393(6) .
C24 H24 0.9300 .
C25 C26 1.502(7) .
C26 Sm1 2.938(5) 1_655
C27 C28 1.401(7) .
C27 H27 0.9300 .
C28 C29 1.338(8) .
C28 H28 0.9300 .
C29 C30 1.394(8) .
C29 H29 0.9300 .
C30 C32 1.403(8) .
C30 C31 1.409(7) .
C31 C35 1.426(7) .
C32 C33 1.346(9) .
C32 H32 0.9300 .
C33 C34 1.437(8) .
C33 H33 0.9300 .
C34 C36 1.390(8) .
C34 C35 1.408(7) .
C36 C37 1.355(8) .
C36 H36 0.9300 .
C37 C38 1.380(7) .
C37 H37 0.9300 .
C38 H38 0.9300 .
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
O3 H5 N2 0.82 1.91 2.712(6) 164.3 2_655
O9 H1W N1 0.85 2.00 2.846(7) 179.3 1_455
O9 H2W O10 0.72 2.31 2.895(9) 139.4 .
O10 H3W O1 0.85 2.05 2.903(7) 179.0 .
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
O8 Sm1 O1 C1 -68.5(3) 2_765 .
O6 Sm1 O1 C1 -142.9(3) 2_665 .
O7 Sm1 O1 C1 137.6(3) 1_455 .
O5 Sm1 O1 C1 3.8(3) . .
O2 Sm1 O1 C1 6.5(3) . .
N4 Sm1 O1 C1 75.5(3) . .
N3 Sm1 O1 C1 137.6(3) . .
O8 Sm1 O1 C1 -127.8(3) 1_455 .
C26 Sm1 O1 C1 170.3(3) 1_455 .
Sm1 Sm1 O1 C1 -88.0(3) 2_665 .
O8 Sm1 O2 C1 91.9(3) 2_765 .
O6 Sm1 O2 C1 31.5(3) 2_665 .
O7 Sm1 O2 C1 -129.8(3) 1_455 .
O5 Sm1 O2 C1 171.4(3) . .
O1 Sm1 O2 C1 -6.5(3) . .
N4 Sm1 O2 C1 -107.0(3) . .
N3 Sm1 O2 C1 -54.7(3) . .
O8 Sm1 O2 C1 141.4(3) 1_455 .
C26 Sm1 O2 C1 -173.6(3) 1_455 .
Sm1 Sm1 O2 C1 112.4(3) 2_665 .
O8 Sm1 O5 C19 -35.2(5) 2_765 .
O6 Sm1 O5 C19 15.9(5) 2_665 .
O7 Sm1 O5 C19 96.3(5) 1_455 .
O1 Sm1 O5 C19 -112.5(5) . .
O2 Sm1 O5 C19 -114.6(5) . .
N4 Sm1 O5 C19 172.4(5) . .
N3 Sm1 O5 C19 142.3(4) . .
O8 Sm1 O5 C19 46.4(5) 1_455 .
C26 Sm1 O5 C19 73.2(5) 1_455 .
Sm1 Sm1 O5 C19 8.1(5) 2_665 .
O8 Sm1 N3 C27 28.6(5) 2_765 .
O6 Sm1 N3 C27 -1.5(4) 2_665 .
O7 Sm1 N3 C27 -96.5(4) 1_455 .
O5 Sm1 N3 C27 -146.8(4) . .
O1 Sm1 N3 C27 83.5(4) . .
O2 Sm1 N3 C27 121.9(4) . .
N4 Sm1 N3 C27 179.5(4) . .
O8 Sm1 N3 C27 -68.3(4) 1_455 .
C26 Sm1 N3 C27 -84.0(4) 1_455 .
Sm1 Sm1 N3 C27 -41.0(5) 2_665 .
O8 Sm1 N3 C31 -153.0(3) 2_765 .
O6 Sm1 N3 C31 176.9(4) 2_665 .
O7 Sm1 N3 C31 81.9(4) 1_455 .
O5 Sm1 N3 C31 31.6(4) . .
O1 Sm1 N3 C31 -98.1(4) . .
O2 Sm1 N3 C31 -59.7(4) . .
N4 Sm1 N3 C31 -2.1(3) . .
O8 Sm1 N3 C31 110.1(3) 1_455 .
C26 Sm1 N3 C31 94.4(4) 1_455 .
Sm1 Sm1 N3 C31 137.4(3) 2_665 .
O8 Sm1 N4 C38 -25.5(5) 2_765 .
O6 Sm1 N4 C38 179.1(4) 2_665 .
O7 Sm1 N4 C38 108.5(4) 1_455 .
O5 Sm1 N4 C38 24.3(4) . .
O1 Sm1 N4 C38 -108.8(4) . .
O2 Sm1 N4 C38 -57.7(4) . .
N3 Sm1 N4 C38 -179.3(4) . .
O8 Sm1 N4 C38 82.8(4) 1_455 .
C26 Sm1 N4 C38 94.8(4) 1_455 .
Sm1 Sm1 N4 C38 49.0(5) 2_665 .
O8 Sm1 N4 C35 157.0(3) 2_765 .
O6 Sm1 N4 C35 1.6(5) 2_665 .
O7 Sm1 N4 C35 -69.0(4) 1_455 .
O5 Sm1 N4 C35 -153.2(4) . .
O1 Sm1 N4 C35 73.7(4) . .
O2 Sm1 N4 C35 124.8(4) . .
N3 Sm1 N4 C35 3.2(3) . .
O8 Sm1 N4 C35 -94.7(4) 1_455 .
C26 Sm1 N4 C35 -82.7(4) 1_455 .
Sm1 Sm1 N4 C35 -128.5(3) 2_665 .
Sm1 O2 C1 O1 11.8(5) . .
Sm1 O2 C1 C2 -165.9(4) . .
Sm1 O1 C1 O2 -12.0(5) . .
Sm1 O1 C1 C2 165.7(4) . .
O2 C1 C2 C6 -167.4(5) . .
O1 C1 C2 C6 14.8(7) . .
O2 C1 C2 C3 18.7(7) . .
O1 C1 C2 C3 -159.0(5) . .
C4 N1 C3 C2 -0.2(9) . .
C6 C2 C3 N1 -0.1(9) . .
C1 C2 C3 N1 174.1(5) . .
C3 N1 C4 C5 1.0(9) . .
N1 C4 C5 C6 -1.4(9) . .
N1 C4 C5 C7 -176.0(5) . .
C4 C5 C6 C2 1.1(8) . .
C7 C5 C6 C2 175.6(5) . .
C3 C2 C6 C5 -0.4(7) . .
C1 C2 C6 C5 -174.4(5) . .
C4 C5 C7 C8 71.7(7) . .
C6 C5 C7 C8 -102.7(6) . .
C4 C5 C7 C12 -111.1(6) . .
C6 C5 C7 C12 74.5(7) . .
C12 C7 C8 C9 0.3(9) . .
C5 C7 C8 C9 177.7(5) . .
C7 C8 C9 C10 -2.4(10) . .
C8 C9 C10 C11 3.0(10) . .
C9 C10 C11 C12 -1.6(9) . .
C8 C7 C12 C11 1.1(8) . .
C5 C7 C12 C11 -176.1(5) . .
C8 C7 C12 C13 -177.2(6) . .
C5 C7 C12 C13 5.6(9) . .
C10 C11 C12 C7 -0.4(9) . .
C10 C11 C12 C13 178.1(6) . .
C7 C12 C13 O4 -175.0(6) . .
C11 C12 C13 O4 6.6(10) . .
C7 C12 C13 O3 14.2(10) . .
C11 C12 C13 O3 -164.1(6) . .
C16 N2 C15 C14 0.5(8) . .
C18 C14 C15 N2 0.7(8) . .
C19 C14 C15 N2 178.7(5) . .
C15 N2 C16 C17 -0.4(8) . .
N2 C16 C17 C18 -0.9(8) . .
N2 C16 C17 C20 -176.1(5) . .
C16 C17 C18 C14 2.0(7) . .
C20 C17 C18 C14 176.9(5) . .
C15 C14 C18 C17 -2.0(7) . .
C19 C14 C18 C17 -179.9(4) . .
Sm1 O6 C19 O5 -10.3(8) 2_665 .
Sm1 O6 C19 C14 170.1(3) 2_665 .
Sm1 O5 C19 O6 -4.0(8) . .
Sm1 O5 C19 C14 175.5(3) . .
C15 C14 C19 O6 -175.5(5) . .
C18 C14 C19 O6 2.4(7) . .
C15 C14 C19 O5 4.9(7) . .
C18 C14 C19 O5 -177.2(5) . .
C18 C17 C20 C21 -107.7(6) . .
C16 C17 C20 C21 67.2(6) . .
C18 C17 C20 C25 74.3(7) . .
C16 C17 C20 C25 -110.9(5) . .
C25 C20 C21 C22 0.6(8) . .
C17 C20 C21 C22 -177.5(5) . .
C20 C21 C22 C23 -1.5(9) . .
C21 C22 C23 C24 1.4(9) . .
C22 C23 C24 C25 -0.5(8) . .
C23 C24 C25 C20 -0.3(7) . .
C23 C24 C25 C26 169.9(5) . .
C21 C20 C25 C24 0.2(7) . .
C17 C20 C25 C24 178.3(4) . .
C21 C20 C25 C26 -169.4(5) . .
C17 C20 C25 C26 8.6(7) . .
Sm1 O7 C26 O8 -8.8(5) 1_655 .
Sm1 O7 C26 C25 165.3(3) 1_655 .
Sm1 O8 C26 O7 148.7(17) 2_765 .
Sm1 O8 C26 O7 7.5(4) 1_655 .
Sm1 O8 C26 C25 -25(2) 2_765 .
Sm1 O8 C26 C25 -166.5(4) 1_655 .
Sm1 O8 C26 Sm1 141.2(19) 2_765 1_655
C24 C25 C26 O7 -139.4(5) . .
C20 C25 C26 O7 30.6(7) . .
C24 C25 C26 O8 34.8(6) . .
C20 C25 C26 O8 -155.3(4) . .
C24 C25 C26 Sm1 -90.3(13) . 1_655
C20 C25 C26 Sm1 79.6(13) . 1_655
C31 N3 C27 C28 2.7(8) . .
Sm1 N3 C27 C28 -178.9(4) . .
N3 C27 C28 C29 0.5(9) . .
C27 C28 C29 C30 -4.0(9) . .
C28 C29 C30 C32 -177.5(6) . .
C28 C29 C30 C31 4.1(9) . .
C27 N3 C31 C30 -2.5(7) . .
Sm1 N3 C31 C30 179.1(4) . .
C27 N3 C31 C35 179.4(5) . .
Sm1 N3 C31 C35 0.9(6) . .
C29 C30 C31 N3 -0.8(8) . .
C32 C30 C31 N3 -179.2(5) . .
C29 C30 C31 C35 177.3(5) . .
C32 C30 C31 C35 -1.1(8) . .
C29 C30 C32 C33 -179.2(6) . .
C31 C30 C32 C33 -0.9(10) . .
C30 C32 C33 C34 1.5(11) . .
C32 C33 C34 C36 177.5(6) . .
C32 C33 C34 C35 -0.1(9) . .
C38 N4 C35 C34 -0.3(8) . .
Sm1 N4 C35 C34 177.3(4) . .
C38 N4 C35 C31 178.2(5) . .
Sm1 N4 C35 C31 -4.1(6) . .
C36 C34 C35 N4 -1.1(8) . .
C33 C34 C35 N4 176.7(5) . .
C36 C34 C35 C31 -179.6(5) . .
C33 C34 C35 C31 -1.9(8) . .
N3 C31 C35 N4 2.1(7) . .
C30 C31 C35 N4 -176.1(5) . .
N3 C31 C35 C34 -179.3(5) . .
C30 C31 C35 C34 2.5(7) . .
C35 C34 C36 C37 1.6(9) . .
C33 C34 C36 C37 -176.1(6) . .
C34 C36 C37 C38 -0.7(10) . .
C35 N4 C38 C37 1.3(8) . .
Sm1 N4 C38 C37 -176.3(4) . .
C36 C37 C38 N4 -0.8(10) . .
