#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207740.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_7207740
loop_
_publ_author_name
'Feng, Xun'
'Li, Shi-Hui'
'Wang, Li-Ya'
'Zhao, Jian-She'
'Shi, Zhi-Qiang'
'Lei, Peng-Peng'
_publ_section_title
;
 A series of lanthanide--organic polymers incorporating
 ethyl-4,5-imidazole-dicarboxylato and formate coligand: structures,
 luminescent and magnetic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3684
_journal_paper_doi               10.1039/c2ce06151a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C29 H37 N8 O24 Sm3'
_chemical_formula_weight         1332.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.765(3)
_cell_length_b                   9.2778(9)
_cell_length_c                   13.2345(13)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.74
_cell_volume                     4143.1(7)
_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_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17257
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_T_max  0.5119
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0220
_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)+(0.0354P)²+14.5105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                4642
_reflns_number_total             4747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06151a.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.612464(4) 0.074675(15) 0.120809(10) 0.01532(6) Uani 1 1 d . . .
Sm2 Sm 0.5000 0.62690(2) 0.2500 0.01924(6) Uani 1 2 d S . .
O1 O 0.57270(8) 0.2399(3) 0.21451(19) 0.0326(5) Uani 1 1 d . . .
O2 O 0.54952(9) 0.4536(3) 0.2555(2) 0.0400(7) Uani 1 1 d . . .
O3 O 0.55340(7) 0.7355(3) 0.1595(2) 0.0351(6) Uani 1 1 d . . .
O4 O 0.60548(8) 0.8240(3) 0.08127(19) 0.0318(5) Uani 1 1 d . . .
O5 O 0.7313(2) 0.1037(10) 0.5638(4) 0.065(2) Uani 0.744(13) 1 d P A 1
O5B O 0.7163(6) 0.179(3) 0.5813(14) 0.065(2) Uani 0.256(13) 1 d P A 2
O6 O 0.67611(7) -0.0192(3) 0.57677(19) 0.0370(6) Uani 1 1 d . . .
O7 O 0.60982(8) -0.0721(3) 0.44320(17) 0.0285(5) Uani 1 1 d . . .
O8 O 0.60167(7) -0.0388(3) 0.27877(16) 0.0271(5) Uani 1 1 d . . .
O9 O 0.54210(8) 0.0391(4) 0.0709(3) 0.0594(10) Uani 1 1 d . . .
H9A H 0.5249 0.0319 0.1131 0.089 Uiso 0.50 1 d PR B 1
H9B H 0.5355 -0.0235 0.0292 0.089 Uiso 0.50 1 d PR B 1
H9C H 0.5375 -0.0366 0.1011 0.089 Uiso 0.50 1 d PR B 2
H9D H 0.5240 0.0972 0.0776 0.089 Uiso 0.50 1 d PR B 2
O10 O 0.46695(9) 0.8169(4) 0.1526(2) 0.0488(8) Uani 1 1 d . . .
H10A H 0.4495 0.8599 0.1824 0.073 Uiso 1 1 d R . .
H10B H 0.4612 0.8125 0.0914 0.073 Uiso 1 1 d R . .
O11 O 0.52660(12) 0.1803(5) 0.3955(3) 0.0811(13) Uani 1 1 d . . .
H11A H 0.5437 0.2151 0.3599 0.122 Uiso 1 1 d R . .
H11B H 0.5082 0.1512 0.3583 0.122 Uiso 0.50 1 d PR C 1
H11C H 0.5140 0.2459 0.4215 0.122 Uiso 0.50 1 d PR D 2
O12 O 0.5030(3) 0.5042(8) 0.4166(6) 0.0367(17) Uani 0.50 1 d PU . .
O12' O 0.4938(3) 0.4297(9) 0.5724(7) 0.0437(19) Uani 0.50 1 d PU . .
C15 C 0.4977(4) 0.5270(10) 0.5094(9) 0.037(2) Uani 0.50 1 d PU . .
H15A H 0.4989 0.6256 0.5328 0.044 Uiso 0.50 1 d PR . .
N1 N 0.61787(8) 0.3425(3) 0.0679(2) 0.0235(5) Uani 1 1 d . . .
N2 N 0.62735(9) 0.5628(3) 0.0138(2) 0.0297(6) Uani 1 1 d . . .
H2A H 0.6368 0.6334 -0.0199 0.036 Uiso 1 1 calc R . .
N3 N 0.65944(8) 0.1592(3) 0.2692(2) 0.0259(6) Uani 1 1 d . . .
N4 N 0.70748(9) 0.2171(4) 0.3781(2) 0.0393(8) Uani 1 1 d . . .
H4A H 0.7285 0.2581 0.4032 0.047 Uiso 1 1 calc R . .
C1 C 0.59397(10) 0.4363(3) 0.1208(2) 0.0225(6) Uani 1 1 d . . .
C2 C 0.59929(10) 0.5746(3) 0.0868(3) 0.0251(6) Uani 1 1 d . . .
C3 C 0.63761(10) 0.4222(4) 0.0039(3) 0.0274(7) Uani 1 1 d . . .
C4 C 0.56994(10) 0.3737(4) 0.2019(2) 0.0244(6) Uani 1 1 d . . .
C5 C 0.58445(10) 0.7211(3) 0.1124(2) 0.0241(6) Uani 1 1 d . . .
C6 C 0.66610(11) 0.3711(4) -0.0720(3) 0.0360(8) Uani 1 1 d . . .
H6A H 0.6734 0.2719 -0.0574 0.043 Uiso 1 1 calc R . .
H6B H 0.6900 0.4292 -0.0670 0.043 Uiso 1 1 calc R . .
C7 C 0.64805(15) 0.3810(6) -0.1790(3) 0.0493(10) Uani 1 1 d . . .
H7A H 0.6232 0.3305 -0.1825 0.074 Uiso 1 1 calc R . .
H7B H 0.6658 0.3384 -0.2255 0.074 Uiso 1 1 calc R . .
H7C H 0.6438 0.4804 -0.1964 0.074 Uiso 1 1 calc R . .
C8 C 0.68432(10) 0.1194(4) 0.4278(2) 0.0298(7) Uani 1 1 d . A .
C9 C 0.65404(9) 0.0864(3) 0.3591(2) 0.0225(6) Uani 1 1 d . . .
C10 C 0.69201(10) 0.2378(4) 0.2842(3) 0.0336(8) Uani 1 1 d . . .
C11 C 0.69715(12) 0.0689(5) 0.5324(3) 0.0430(10) Uani 1 1 d . . .
C12 C 0.61981(9) -0.0140(3) 0.3626(2) 0.0198(5) Uani 1 1 d . . .
C13 C 0.71047(13) 0.3366(6) 0.2090(3) 0.0488(11) Uani 1 1 d . . .
H13A H 0.6921 0.3499 0.1518 0.059 Uiso 1 1 calc R . .
H13B H 0.7150 0.4301 0.2402 0.059 Uiso 1 1 calc R . .
C14 C 0.7485(2) 0.2814(9) 0.1722(6) 0.093(2) Uani 1 1 d . . .
H14A H 0.7683 0.2842 0.2261 0.111 Uiso 1 1 calc R . .
H14B H 0.7568 0.3403 0.1172 0.111 Uiso 1 1 calc R . .
H14C H 0.7450 0.1838 0.1493 0.111 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
O6 Sm1 O7 75.29(9) 6 6
O6 Sm1 O8 107.33(9) 6 .
O7 Sm1 O8 150.79(8) 6 .
O6 Sm1 O4 79.23(10) 6 1_545
O7 Sm1 O4 76.80(9) 6 1_545
O8 Sm1 O4 75.24(8) . 1_545
O6 Sm1 O1 144.48(9) 6 .
O7 Sm1 O1 121.32(8) 6 .
O8 Sm1 O1 73.93(8) . .
O4 Sm1 O1 132.68(8) 1_545 .
O6 Sm1 O9 143.19(10) 6 .
O7 Sm1 O9 74.32(12) 6 .
O8 Sm1 O9 89.93(12) . .
O4 Sm1 O9 74.03(10) 1_545 .
O1 Sm1 O9 70.94(10) . .
O6 Sm1 N1 94.01(10) 6 .
O7 Sm1 N1 74.90(8) 6 .
O8 Sm1 N1 132.56(8) . .
O4 Sm1 N1 151.70(9) 1_545 .
O1 Sm1 N1 64.87(8) . .
O9 Sm1 N1 97.64(11) . .
O6 Sm1 N3 73.14(9) 6 .
O7 Sm1 N3 139.34(9) 6 .
O8 Sm1 N3 65.10(8) . .
O4 Sm1 N3 120.71(9) 1_545 .
O1 Sm1 N3 75.85(9) . .
O9 Sm1 N3 142.96(11) . .
N1 Sm1 N3 82.40(9) . .
O2 Sm2 O2 92.20(16) . 2_655
O2 Sm2 O12' 77.4(2) . 5_666
O2 Sm2 O12' 85.2(2) 2_655 5_666
O2 Sm2 O12' 85.2(2) . 6_565
O2 Sm2 O12' 77.4(2) 2_655 6_565
O12' Sm2 O12' 154.8(4) 5_666 6_565
O2 Sm2 O3 75.81(9) . .
O2 Sm2 O3 145.33(9) 2_655 .
O12' Sm2 O3 122.3(3) 5_666 .
O12' Sm2 O3 69.4(2) 6_565 .
O2 Sm2 O3 145.33(9) . 2_655
O2 Sm2 O3 75.81(9) 2_655 2_655
O12' Sm2 O3 69.4(2) 5_666 2_655
O12' Sm2 O3 122.3(3) 6_565 2_655
O3 Sm2 O3 130.80(12) . 2_655
O2 Sm2 O10 99.79(12) . 2_655
O2 Sm2 O10 146.72(9) 2_655 2_655
O12' Sm2 O10 67.6(2) 5_666 2_655
O12' Sm2 O10 134.2(2) 6_565 2_655
O3 Sm2 O10 67.95(9) . 2_655
O3 Sm2 O10 76.79(10) 2_655 2_655
O2 Sm2 O10 146.72(9) . .
O2 Sm2 O10 99.78(12) 2_655 .
O12' Sm2 O10 134.2(2) 5_666 .
O12' Sm2 O10 67.6(2) 6_565 .
O3 Sm2 O10 76.79(10) . .
O3 Sm2 O10 67.95(9) 2_655 .
O10 Sm2 O10 87.01(17) 2_655 .
O2 Sm2 O12 73.5(2) . 2_655
O2 Sm2 O12 69.4(2) 2_655 2_655
O12' Sm2 O12 140.0(3) 5_666 2_655
O12' Sm2 O12 14.92(19) 6_565 2_655
O3 Sm2 O12 76.0(2) . 2_655
O3 Sm2 O12 128.6(2) 2_655 2_655
O10 Sm2 O12 143.8(2) 2_655 2_655
O10 Sm2 O12 81.9(2) . 2_655
O2 Sm2 O12 69.4(2) . .
O2 Sm2 O12 73.5(2) 2_655 .
O12' Sm2 O12 14.92(19) 5_666 .
O12' Sm2 O12 140.0(3) 6_565 .
O3 Sm2 O12 128.6(2) . .
O3 Sm2 O12 76.0(2) 2_655 .
O10 Sm2 O12 81.9(2) 2_655 .
O10 Sm2 O12 143.8(2) . .
O12 Sm2 O12 125.3(3) 2_655 .
C4 O1 Sm1 126.9(2) . .
C4 O2 Sm2 143.6(2) . .
C5 O3 Sm2 149.1(2) . .
C5 O4 Sm1 135.4(2) . 1_565
C11 O6 Sm1 145.0(3) . 6_556
C12 O7 Sm1 148.7(2) . 6_556
C12 O8 Sm1 127.1(2) . .
Sm1 O9 H9A 121.7 . .
Sm1 O9 H9B 120.6 . .
H9A O9 H9B 102.5 . .
Sm1 O9 H9C 100.4 . .
H9A O9 H9C 56.8 . .
H9B O9 H9C 71.0 . .
Sm1 O9 H9D 126.6 . .
H9A O9 H9D 55.5 . .
H9B O9 H9D 110.4 . .
H9C O9 H9D 110.6 . .
Sm2 O10 H10A 114.8 . .
Sm2 O10 H10B 124.8 . .
H10A O10 H10B 110.3 . .
H11A O11 H11B 108.4 . .
H11A O11 H11C 109.4 . .
H11B O11 H11C 95.9 . .
O12' O12 C15 93.5(16) 5_666 5_666
O12' O12 C15 69.3(14) 5_666 .
C15 O12 C15 26.9(9) 5_666 .
O12' O12 Sm2 76.4(14) 5_666 .
C15 O12 Sm2 168.5(7) 5_666 .
C15 O12 Sm2 141.6(7) . .
O12 O12' C15 80.8(15) 5_666 5_666
O12 O12' C15 55.5(13) 5_666 .
C15 O12' C15 27.6(6) 5_666 .
O12 O12' Sm2 88.7(15) 5_666 5_666
C15 O12' Sm2 159.6(10) 5_666 5_666
C15 O12' Sm2 143.9(8) . 5_666
C15 C15 O12 100(3) 5_666 5_666
C15 C15 O12' 80(3) 5_666 5_666
O12 C15 O12' 166.8(16) 5_666 5_666
C15 C15 O12' 72(2) 5_666 .
O12 C15 O12' 31.0(6) 5_666 .
O12' C15 O12' 152.4(6) 5_666 .
C15 C15 O12 53(2) 5_666 .
O12 C15 O12 153.1(8) 5_666 .
O12' C15 O12 29.9(5) 5_666 .
O12' C15 O12 123.6(7) . .
C15 C15 H15A 159.9 5_666 .
O12 C15 H15A 87.8 5_666 .
O12' C15 H15A 87.9 5_666 .
O12' C15 H15A 118.5 . .
O12 C15 H15A 117.6 . .
C3 N1 C1 106.7(3) . .
C3 N1 Sm1 138.7(2) . .
C1 N1 Sm1 114.55(19) . .
C3 N2 C2 109.1(3) . .
C3 N2 H2A 125.4 . .
C2 N2 H2A 125.4 . .
C10 N3 C9 105.9(3) . .
C10 N3 Sm1 139.2(2) . .
C9 N3 Sm1 113.92(19) . .
C10 N4 C8 109.1(3) . .
C10 N4 H4A 125.5 . .
C8 N4 H4A 125.5 . .
C2 C1 N1 109.5(3) . .
C2 C1 C4 133.0(3) . .
N1 C1 C4 117.4(3) . .
C1 C2 N2 104.9(3) . .
C1 C2 C5 136.7(3) . .
N2 C2 C5 118.4(3) . .
N1 C3 N2 109.8(3) . .
N1 C3 C6 127.2(3) . .
N2 C3 C6 122.9(3) . .
O2 C4 O1 123.4(3) . .
O2 C4 C1 120.3(3) . .
O1 C4 C1 116.2(3) . .
O3 C5 O4 125.0(3) . .
O3 C5 C2 120.4(3) . .
O4 C5 C2 114.6(3) . .
C3 C6 C7 111.1(3) . .
C3 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
C3 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 N4 104.6(3) . .
C9 C8 C11 135.8(3) . .
N4 C8 C11 119.5(3) . .
C8 C9 N3 109.9(3) . .
C8 C9 C12 132.7(3) . .
N3 C9 C12 117.4(3) . .
N3 C10 N4 110.5(3) . .
N3 C10 C13 126.6(3) . .
N4 C10 C13 122.9(3) . .
O6 C11 O5 123.2(4) . .
O6 C11 O5B 122.6(8) . .
O5 C11 O5B 40.0(9) . .
O6 C11 C8 119.1(3) . .
O5 C11 C8 117.0(4) . .
O5B C11 C8 108.6(8) . .
O7 C12 O8 122.0(3) . .
O7 C12 C9 122.1(3) . .
O8 C12 C9 115.9(3) . .
C14 C13 C10 113.1(5) . .
C14 C13 H13A 109.0 . .
C10 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C10 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.305(2) 6
Sm1 O7 2.349(2) 6
Sm1 O8 2.381(2) .
Sm1 O4 2.393(2) 1_545
Sm1 O1 2.411(2) .
Sm1 O9 2.465(3) .
Sm1 N1 2.590(3) .
Sm1 N3 2.600(3) .
Sm2 O2 2.319(3) .
Sm2 O2 2.319(3) 2_655
Sm2 O12' 2.410(9) 5_666
Sm2 O12' 2.410(9) 6_565
Sm2 O3 2.421(2) .
Sm2 O3 2.421(2) 2_655
Sm2 O10 2.431(3) 2_655
Sm2 O10 2.431(3) .
Sm2 O12 2.480(8) 2_655
Sm2 O12 2.480(8) .
O1 C4 1.255(4) .
O2 C4 1.251(4) .
O3 C5 1.247(4) .
O4 C5 1.268(4) .
O4 Sm1 2.393(2) 1_565
O5 C11 1.254(6) .
O5B C11 1.36(2) .
O6 C11 1.245(5) .
O6 Sm1 2.305(2) 6_556
O7 C12 1.252(4) .
O7 Sm1 2.349(2) 6_556
O8 C12 1.269(4) .
O9 H9A 0.8231 .
O9 H9B 0.8258 .
O9 H9C 0.8253 .
O9 H9D 0.8232 .
O10 H10A 0.8230 .
O10 H10B 0.8266 .
O11 H11A 0.8235 .
O11 H11B 0.8245 .
O11 H11C 0.8242 .
O12 O12' 0.638(8) 5_666
O12 C15 1.023(14) 5_666
O12 C15 1.266(14) .
O12' O12 0.638(8) 5_666
O12' C15 1.199(14) 5_666
O12' C15 1.239(17) .
O12' Sm2 2.410(9) 5_666
C15 C15 0.583(12) 5_666
C15 O12 1.023(14) 5_666
C15 O12' 1.199(14) 5_666
C15 H15A 0.9664 .
N1 C3 1.323(4) .
N1 C1 1.393(4) .
N2 C3 1.358(4) .
N2 C2 1.382(4) .
N2 H2A 0.8600 .
N3 C10 1.328(4) .
N3 C9 1.386(4) .
N4 C10 1.344(5) .
N4 C8 1.380(4) .
N4 H4A 0.8600 .
C1 C2 1.373(4) .
C1 C4 1.488(4) .
C2 C5 1.493(4) .
C3 C6 1.493(5) .
C6 C7 1.524(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.377(4) .
C8 C11 1.510(5) .
C9 C12 1.486(4) .
C10 C13 1.505(5) .
C13 C14 1.482(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 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
N4 H4A O5 0.86 1.91 2.740(6) 162.9 7_656
N4 H4A O5B 0.86 1.96 2.781(15) 160.1 7_656
O11 H11C O12 0.82 2.43 3.124(9) 143.1 .
O11 H11B O9 0.82 2.23 2.715(5) 118.1 2_655
O11 H11A O2 0.82 2.62 3.250(5) 134.4 .
O11 H11A O1 0.82 2.20 2.957(5) 152.1 .
O10 H10B O9 0.83 2.55 3.249(5) 143.1 5_665
O10 H10A O8 0.82 2.05 2.853(4) 165.1 2_665
O9 H9D O11 0.82 1.92 2.715(5) 162.5 2_655
O9 H9C O3 0.83 2.31 3.070(5) 153.7 1_545
O9 H9D O11 0.82 1.92 2.715(5) 162.5 2_655
O9 H9B O11 0.83 2.30 3.116(5) 169.1 6
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 O1 C4 59.4(4) 6 .
O7 Sm1 O1 C4 -50.5(3) 6 .
O8 Sm1 O1 C4 156.9(3) . .
O4 Sm1 O1 C4 -151.9(3) 1_545 .
O9 Sm1 O1 C4 -107.5(3) . .
N1 Sm1 O1 C4 1.0(3) . .
N3 Sm1 O1 C4 89.2(3) . .
O2 Sm2 O2 C4 85.4(4) 2_655 .
O12' Sm2 O2 C4 169.9(5) 5_666 .
O12' Sm2 O2 C4 8.2(5) 6_565 .
O3 Sm2 O2 C4 -61.7(4) . .
O3 Sm2 O2 C4 153.3(4) 2_655 .
O10 Sm2 O2 C4 -125.8(4) 2_655 .
O10 Sm2 O2 C4 -26.2(6) . .
O12 Sm2 O2 C4 17.6(5) 2_655 .
O12 Sm2 O2 C4 156.8(5) . .
O2 Sm2 O3 C5 20.2(5) . .
O2 Sm2 O3 C5 -52.6(6) 2_655 .
O12' Sm2 O3 C5 85.0(5) 5_666 .
O12' Sm2 O3 C5 -70.0(5) 6_565 .
O3 Sm2 O3 C5 174.7(5) 2_655 .
O10 Sm2 O3 C5 127.1(5) 2_655 .
O10 Sm2 O3 C5 -140.7(5) . .
O12 Sm2 O3 C5 -56.0(5) 2_655 .
O12 Sm2 O3 C5 68.4(5) . .
O6 Sm1 O8 C12 63.3(3) 6 .
O7 Sm1 O8 C12 154.0(2) 6 .
O4 Sm1 O8 C12 136.7(3) 1_545 .
O1 Sm1 O8 C12 -79.6(3) . .
O9 Sm1 O8 C12 -149.8(3) . .
N1 Sm1 O8 C12 -49.4(3) . .
N3 Sm1 O8 C12 1.9(3) . .
O2 Sm2 O12 O12' 120.4(16) . 5_666
O2 Sm2 O12 O12' -140.7(16) 2_655 5_666
O12' Sm2 O12 O12' 174.4(10) 6_565 5_666
O3 Sm2 O12 O12' 69.8(16) . 5_666
O3 Sm2 O12 O12' -61.7(15) 2_655 5_666
O10 Sm2 O12 O12' 16.7(15) 2_655 5_666
O10 Sm2 O12 O12' -56.8(17) . 5_666
O12 Sm2 O12 O12' 170.6(17) 2_655 5_666
O2 Sm2 O12 C15 149(5) . 5_666
O2 Sm2 O12 C15 -112(5) 2_655 5_666
O12' Sm2 O12 C15 29(5) 5_666 5_666
O12' Sm2 O12 C15 -157(5) 6_565 5_666
O3 Sm2 O12 C15 99(5) . 5_666
O3 Sm2 O12 C15 -33(5) 2_655 5_666
O10 Sm2 O12 C15 45(5) 2_655 5_666
O10 Sm2 O12 C15 -28(5) . 5_666
O12 Sm2 O12 C15 -161(5) 2_655 5_666
O2 Sm2 O12 C15 147.3(15) . .
O2 Sm2 O12 C15 -113.8(14) 2_655 .
O12' Sm2 O12 C15 27.0(14) 5_666 .
O12' Sm2 O12 C15 -158.7(12) 6_565 .
O3 Sm2 O12 C15 96.8(14) . .
O3 Sm2 O12 C15 -34.7(14) 2_655 .
O10 Sm2 O12 C15 43.6(14) 2_655 .
O10 Sm2 O12 C15 -29.8(16) . .
O12 Sm2 O12 C15 -162.4(15) 2_655 .
O12 O12' C15 C15 154(3) 5_666 5_666
Sm2 O12' C15 C15 144(2) 5_666 5_666
C15 O12' C15 O12 -154(3) 5_666 5_666
Sm2 O12' C15 O12 -9.4(14) 5_666 5_666
O12 O12' C15 O12' 154(3) 5_666 5_666
C15 O12' C15 O12' 0.000(11) 5_666 5_666
Sm2 O12' C15 O12' 144(2) 5_666 5_666
O12 O12' C15 O12 166.5(17) 5_666 .
C15 O12' C15 O12 12.8(17) 5_666 .
Sm2 O12' C15 O12 157.1(7) 5_666 .
O12' O12 C15 C15 -153(4) 5_666 5_666
O12' O12 C15 O12 -153(4) 5_666 5_666
C15 O12 C15 O12 0.000(13) 5_666 5_666
C15 O12 C15 O12' 153(4) 5_666 5_666
Sm2 O12 C15 O12' -28.1(14) . 5_666
O12' O12 C15 O12' -168.1(15) 5_666 .
C15 O12 C15 O12' -15(2) 5_666 .
Sm2 O12 C15 O12' 163.8(7) . .
O6 Sm1 N1 C3 27.0(4) 6 .
O7 Sm1 N1 C3 -46.6(3) 6 .
O8 Sm1 N1 C3 145.0(3) . .
O4 Sm1 N1 C3 -47.6(4) 1_545 .
O1 Sm1 N1 C3 177.3(4) . .
O9 Sm1 N1 C3 -118.0(4) . .
N3 Sm1 N1 C3 99.4(4) . .
O6 Sm1 N1 C1 -151.9(2) 6 .
O7 Sm1 N1 C1 134.5(2) 6 .
O8 Sm1 N1 C1 -33.9(3) . .
O4 Sm1 N1 C1 133.5(2) 1_545 .
O1 Sm1 N1 C1 -1.6(2) . .
O9 Sm1 N1 C1 63.1(2) . .
N3 Sm1 N1 C1 -79.5(2) . .
O6 Sm1 N3 C10 50.9(4) 6 .
O7 Sm1 N3 C10 10.4(5) 6 .
O8 Sm1 N3 C10 169.9(4) . .
O4 Sm1 N3 C10 116.9(4) 1_545 .
O1 Sm1 N3 C10 -111.5(4) . .
O9 Sm1 N3 C10 -138.3(4) . .
N1 Sm1 N3 C10 -45.6(4) . .
O6 Sm1 N3 C9 -115.7(2) 6 .
O7 Sm1 N3 C9 -156.22(19) 6 .
O8 Sm1 N3 C9 3.2(2) . .
O4 Sm1 N3 C9 -49.7(2) 1_545 .
O1 Sm1 N3 C9 81.8(2) . .
O9 Sm1 N3 C9 55.1(3) . .
N1 Sm1 N3 C9 147.7(2) . .
C3 N1 C1 C2 0.6(4) . .
Sm1 N1 C1 C2 179.9(2) . .
C3 N1 C1 C4 -177.0(3) . .
Sm1 N1 C1 C4 2.2(4) . .
N1 C1 C2 N2 -1.1(4) . .
C4 C1 C2 N2 176.1(4) . .
N1 C1 C2 C5 -177.5(4) . .
C4 C1 C2 C5 -0.3(7) . .
C3 N2 C2 C1 1.1(4) . .
C3 N2 C2 C5 178.3(3) . .
C1 N1 C3 N2 0.1(4) . .
Sm1 N1 C3 N2 -178.9(2) . .
C1 N1 C3 C6 -177.9(4) . .
Sm1 N1 C3 C6 3.2(6) . .
C2 N2 C3 N1 -0.8(4) . .
C2 N2 C3 C6 177.3(3) . .
Sm2 O2 C4 O1 -126.8(4) . .
Sm2 O2 C4 C1 55.8(6) . .
Sm1 O1 C4 O2 -177.9(3) . .
Sm1 O1 C4 C1 -0.3(4) . .
C2 C1 C4 O2 -0.8(6) . .
N1 C1 C4 O2 176.2(3) . .
C2 C1 C4 O1 -178.4(4) . .
N1 C1 C4 O1 -1.4(5) . .
Sm2 O3 C5 O4 -174.7(3) . .
Sm2 O3 C5 C2 6.4(7) . .
Sm1 O4 C5 O3 18.8(6) 1_565 .
Sm1 O4 C5 C2 -162.2(2) 1_565 .
C1 C2 C5 O3 -20.2(6) . .
N2 C2 C5 O3 163.7(3) . .
C1 C2 C5 O4 160.8(4) . .
N2 C2 C5 O4 -15.3(5) . .
N1 C3 C6 C7 107.0(4) . .
N2 C3 C6 C7 -70.7(5) . .
C10 N4 C8 C9 -1.3(5) . .
C10 N4 C8 C11 175.4(4) . .
N4 C8 C9 N3 1.7(4) . .
C11 C8 C9 N3 -174.2(5) . .
N4 C8 C9 C12 178.0(4) . .
C11 C8 C9 C12 2.2(8) . .
C10 N3 C9 C8 -1.5(4) . .
Sm1 N3 C9 C8 169.5(2) . .
C10 N3 C9 C12 -178.4(3) . .
Sm1 N3 C9 C12 -7.5(4) . .
C9 N3 C10 N4 0.6(4) . .
Sm1 N3 C10 N4 -166.7(3) . .
C9 N3 C10 C13 180.0(4) . .
Sm1 N3 C10 C13 12.7(7) . .
C8 N4 C10 N3 0.4(5) . .
C8 N4 C10 C13 -179.0(4) . .
Sm1 O6 C11 O5 142.4(7) 6_556 .
Sm1 O6 C11 O5B 94.4(14) 6_556 .
Sm1 O6 C11 C8 -47.7(7) 6_556 .
C9 C8 C11 O6 -4.6(8) . .
N4 C8 C11 O6 180.0(4) . .
C9 C8 C11 O5 165.8(7) . .
N4 C8 C11 O5 -9.5(8) . .
C9 C8 C11 O5B -151.6(12) . .
N4 C8 C11 O5B 33.1(13) . .
Sm1 O7 C12 O8 -162.5(3) 6_556 .
Sm1 O7 C12 C9 18.5(6) 6_556 .
Sm1 O8 C12 O7 174.5(2) . .
Sm1 O8 C12 C9 -6.5(4) . .
C8 C9 C12 O7 12.1(6) . .
N3 C9 C12 O7 -171.8(3) . .
C8 C9 C12 O8 -166.9(4) . .
N3 C9 C12 O8 9.2(4) . .
N3 C10 C13 C14 -109.7(6) . .
N4 C10 C13 C14 69.5(7) . .
