#------------------------------------------------------------------------------
#$Date: 2023-03-02 11:30:18 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106817.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_8106817
loop_
_publ_author_name
'Zhang, Li'
'Zhu, Mei'
_publ_section_title
;
 Crystal structure of
 catena-poly[2,2′-bipyridinyl-6,6′-dicarboxylato-κ 4
 N,N′,O,O′)-(μ
 2-2,2′-bipyridinyl-6′-carboxyl-6-carboxylato-κ 5
 N,N′,O,O′:O′′)samarium(III)] monohydrate,
 C24H13N4O8Sm · H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              175
_journal_page_last               177
_journal_paper_doi               10.1515/ncrs-2015-0074
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C24 H15 N4 O9 Sm'
_chemical_formula_weight         653.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.630(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.780(2)
_cell_length_b                   27.939(8)
_cell_length_c                   11.546(4)
_cell_measurement_reflns_used    7788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.32
_cell_volume                     2142.2(12)
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.5400
_exptl_absorpt_correction_T_min  0.3516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.372
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0221
_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)+(0.0332P)²+2.6443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                3532
_reflns_number_total             3758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0074_suppl.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2142.1(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8106817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.81656(2) 0.133295(6) 0.264005(14) 0.01645(8) Uani 1 1 d . . .
N1 N 0.5436(4) 0.06594(10) 0.2258(2) 0.0194(6) Uani 1 1 d . . .
N2 N 0.9194(4) 0.04288(10) 0.3166(3) 0.0224(6) Uani 1 1 d . . .
N3 N 0.7985(4) 0.22043(10) 0.3252(2) 0.0200(6) Uani 1 1 d . . .
N4 N 0.7802(4) 0.19692(10) 0.1030(2) 0.0175(6) Uani 1 1 d . . .
O1 O 0.5348(4) 0.12181(11) 0.6666(3) 0.0406(7) Uani 1 1 d . . .
H1W H 0.6101 0.1147 0.7417 0.061 Uiso 1 1 d R . .
H2W H 0.6228 0.1407 0.6425 0.061 Uiso 1 1 d R . .
O2 O 1.3768(4) 0.06240(11) 0.5160(3) 0.0426(7) Uani 1 1 d . . .
H2 H 1.4042 0.0829 0.5677 0.064 Uiso 1 1 calc R . .
O3 O 1.1437(4) 0.11408(9) 0.4272(2) 0.0325(6) Uani 1 1 d . . .
O4 O 0.4632(3) 0.15854(8) 0.2283(2) 0.0239(5) Uani 1 1 d . . .
O5 O 0.1340(4) 0.14418(9) 0.1990(2) 0.0279(6) Uani 1 1 d . . .
O6 O 0.7548(4) 0.10380(9) 0.0665(2) 0.0236(5) Uani 1 1 d . . .
O7 O 0.7649(5) 0.14518(10) 0.4577(2) 0.0332(6) Uani 1 1 d . . .
O8 O 0.7763(6) 0.11167(11) -0.1207(3) 0.0543(9) Uani 1 1 d . . .
O9 O 0.7688(6) 0.19017(12) 0.6154(2) 0.0509(9) Uani 1 1 d . . .
C1 C 0.7884(5) 0.22875(13) 0.4377(3) 0.0243(8) Uani 1 1 d . . .
C2 C 0.7773(6) 0.27448(15) 0.4815(4) 0.0330(9) Uani 1 1 d . . .
H2A H 0.7787 0.2796 0.5612 0.040 Uiso 1 1 calc R . .
C3 C 0.7640(6) 0.31210(15) 0.4042(4) 0.0369(10) Uani 1 1 d . . .
H3 H 0.7556 0.3433 0.4311 0.044 Uiso 1 1 calc R . .
C4 C 0.7630(6) 0.30375(13) 0.2869(4) 0.0315(9) Uani 1 1 d . . .
H4 H 0.7488 0.3290 0.2334 0.038 Uiso 1 1 calc R . .
C5 C 0.7834(5) 0.25725(13) 0.2491(3) 0.0225(8) Uani 1 1 d . . .
C6 C 0.7838(5) 0.24423(12) 0.1256(3) 0.0205(7) Uani 1 1 d . . .
C7 C 0.7835(5) 0.27755(13) 0.0357(3) 0.0273(8) Uani 1 1 d . . .
H7 H 0.7842 0.3102 0.0519 0.033 Uiso 1 1 calc R . .
C8 C 0.7822(6) 0.26180(14) -0.0764(3) 0.0300(9) Uani 1 1 d . . .
H8 H 0.7847 0.2837 -0.1368 0.036 Uiso 1 1 calc R . .
C9 C 0.7771(5) 0.21323(13) -0.0996(3) 0.0261(8) Uani 1 1 d . . .
H9 H 0.7748 0.2019 -0.1756 0.031 Uiso 1 1 calc R . .
C10 C 0.7754(5) 0.18199(13) -0.0071(3) 0.0210(7) Uani 1 1 d . . .
C11 C 0.7757(6) 0.18470(15) 0.5109(3) 0.0292(8) Uani 1 1 d . . .
C12 C 0.7677(6) 0.12820(12) -0.0231(3) 0.0244(8) Uani 1 1 d . . .
C13 C 0.3553(5) 0.08030(12) 0.1806(3) 0.0196(7) Uani 1 1 d . . .
C14 C 0.2117(6) 0.05057(13) 0.1151(3) 0.0288(8) Uani 1 1 d . . .
H14 H 0.0816 0.0614 0.0857 0.035 Uiso 1 1 calc R . .
C15 C 0.2673(6) 0.00447(14) 0.0946(4) 0.0367(10) Uani 1 1 d . . .
H15 H 0.1757 -0.0163 0.0492 0.044 Uiso 1 1 calc R . .
C16 C 0.4591(6) -0.01064(14) 0.1420(4) 0.0322(9) Uani 1 1 d . . .
H16 H 0.4976 -0.0419 0.1300 0.039 Uiso 1 1 calc R . .
C17 C 0.5943(5) 0.02065(12) 0.2073(3) 0.0221(7) Uani 1 1 d . . .
C18 C 0.8023(5) 0.00686(13) 0.2658(3) 0.0243(8) Uani 1 1 d . . .
C19 C 0.8699(6) -0.03990(14) 0.2748(4) 0.0357(10) Uani 1 1 d . . .
H19 H 0.7886 -0.0642 0.2362 0.043 Uiso 1 1 calc R . .
C20 C 1.0560(7) -0.05046(15) 0.3402(4) 0.0410(11) Uani 1 1 d . . .
H20 H 1.1026 -0.0819 0.3459 0.049 Uiso 1 1 calc R . .
C21 C 1.1738(6) -0.01425(15) 0.3974(4) 0.0358(10) Uani 1 1 d . . .
H21 H 1.2991 -0.0206 0.4448 0.043 Uiso 1 1 calc R . .
C22 C 1.1003(5) 0.03199(13) 0.3826(3) 0.0255(8) Uani 1 1 d . . .
C23 C 1.2113(6) 0.07382(14) 0.4444(3) 0.0285(8) Uani 1 1 d . . .
C24 C 0.3136(5) 0.13172(12) 0.2054(3) 0.0196(7) 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
O7 Sm1 O6 157.95(9) . .
O7 Sm1 O5 125.75(10) . 1_655
O6 Sm1 O5 75.17(9) . 1_655
O7 Sm1 O4 77.98(9) . .
O6 Sm1 O4 87.78(8) . .
O5 Sm1 O4 143.73(9) 1_655 .
O7 Sm1 N3 64.97(9) . .
O6 Sm1 N3 126.01(9) . .
O5 Sm1 N3 93.50(9) 1_655 .
O4 Sm1 N3 70.81(8) . .
O7 Sm1 N4 125.68(9) . .
O6 Sm1 N4 64.54(8) . .
O5 Sm1 N4 69.51(9) 1_655 .
O4 Sm1 N4 74.27(8) . .
N3 Sm1 N4 62.11(9) . .
O7 Sm1 N1 91.49(9) . .
O6 Sm1 N1 66.88(8) . .
O5 Sm1 N1 132.62(9) 1_655 .
O4 Sm1 N1 62.87(8) . .
N3 Sm1 N1 131.57(9) . .
N4 Sm1 N1 114.71(9) . .
O7 Sm1 N2 89.98(9) . .
O6 Sm1 N2 82.94(9) . .
O5 Sm1 N2 88.94(9) 1_655 .
O4 Sm1 N2 120.96(8) . .
N3 Sm1 N2 150.56(9) . .
N4 Sm1 N2 144.29(9) . .
N1 Sm1 N2 59.91(9) . .
O7 Sm1 O3 67.56(10) . .
O6 Sm1 O3 124.69(8) . .
O5 Sm1 O3 65.24(9) 1_655 .
O4 Sm1 O3 145.53(9) . .
N3 Sm1 O3 94.38(9) . .
N4 Sm1 O3 127.01(8) . .
N1 Sm1 O3 115.81(9) . .
N2 Sm1 O3 60.23(9) . .
C17 N1 C13 118.4(3) . .
C17 N1 Sm1 120.8(2) . .
C13 N1 Sm1 115.9(2) . .
C18 N2 C22 118.1(3) . .
C18 N2 Sm1 120.6(2) . .
C22 N2 Sm1 120.8(2) . .
C1 N3 C5 119.4(3) . .
C1 N3 Sm1 116.8(2) . .
C5 N3 Sm1 123.5(2) . .
C10 N4 C6 119.3(3) . .
C10 N4 Sm1 117.3(2) . .
C6 N4 Sm1 123.2(2) . .
H1W O1 H2W 98.2 . .
C23 O2 H2 109.5 . .
C23 O3 Sm1 122.4(2) . .
C24 O4 Sm1 126.1(2) . .
C24 O5 Sm1 148.7(2) . 1_455
C12 O6 Sm1 124.9(2) . .
C11 O7 Sm1 125.5(2) . .
N3 C1 C2 122.3(4) . .
N3 C1 C11 115.1(3) . .
C2 C1 C11 122.5(3) . .
C3 C2 C1 118.2(4) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N3 C5 C4 120.7(3) . .
N3 C5 C6 115.4(3) . .
C4 C5 C6 123.8(3) . .
N4 C6 C7 120.9(3) . .
N4 C6 C5 115.3(3) . .
C7 C6 C5 123.8(3) . .
C8 C7 C6 119.3(3) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 119.7(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 118.3(3) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N4 C10 C9 122.5(3) . .
N4 C10 C12 114.9(3) . .
C9 C10 C12 122.6(3) . .
O9 C11 O7 125.4(4) . .
O9 C11 C1 117.9(4) . .
O7 C11 C1 116.6(3) . .
O8 C12 O6 125.1(3) . .
O8 C12 C10 118.5(3) . .
O6 C12 C10 116.4(3) . .
N1 C13 C14 122.9(3) . .
N1 C13 C24 114.4(3) . .
C14 C13 C24 122.7(3) . .
C15 C14 C13 118.0(4) . .
C15 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
C16 C15 C14 119.4(4) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 119.7(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
N1 C17 C16 121.6(3) . .
N1 C17 C18 115.0(3) . .
C16 C17 C18 123.4(3) . .
N2 C18 C19 121.2(3) . .
N2 C18 C17 115.3(3) . .
C19 C18 C17 123.3(3) . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.3(4) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 117.9(4) . .
C20 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
N2 C22 C21 123.2(4) . .
N2 C22 C23 114.2(3) . .
C21 C22 C23 122.6(3) . .
O3 C23 O2 125.6(4) . .
O3 C23 C22 120.6(3) . .
O2 C23 C22 113.7(3) . .
O4 C24 O5 125.8(3) . .
O4 C24 C13 116.0(3) . .
O5 C24 C13 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O7 2.356(3) .
Sm1 O6 2.381(2) .
Sm1 O5 2.437(3) 1_655
Sm1 O4 2.451(2) .
Sm1 N3 2.545(3) .
Sm1 N4 2.548(3) .
Sm1 N1 2.614(3) .
Sm1 N2 2.658(3) .
Sm1 O3 2.659(3) .
N1 C17 1.340(4) .
N1 C13 1.339(4) .
N2 C18 1.341(5) .
N2 C22 1.342(5) .
N3 C1 1.334(5) .
N3 C5 1.343(5) .
N4 C10 1.332(4) .
N4 C6 1.347(4) .
O1 H1W 0.9346 .
O1 H2W 0.8828 .
O2 C23 1.293(4) .
O2 H2 0.8200 .
O3 C23 1.216(5) .
O4 C24 1.246(4) .
O5 C24 1.254(4) .
O5 Sm1 2.437(3) 1_455
O6 C12 1.256(4) .
O7 C11 1.258(5) .
O8 C12 1.230(5) .
O9 C11 1.227(5) .
C1 C2 1.382(5) .
C1 C11 1.505(5) .
C2 C3 1.370(6) .
C2 H2A 0.9300 .
C3 C4 1.372(6) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.472(5) .
C6 C7 1.394(5) .
C7 C8 1.365(6) .
C7 H7 0.9300 .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C10 C12 1.514(5) .
C13 C14 1.383(5) .
C13 C24 1.503(5) .
C14 C15 1.376(6) .
C14 H14 0.9300 .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 C17 1.376(5) .
C16 H16 0.9300 .
C17 C18 1.486(5) .
C18 C19 1.381(6) .
C19 C20 1.366(6) .
C19 H19 0.9300 .
C20 C21 1.373(6) .
C20 H20 0.9300 .
C21 C22 1.383(5) .
C21 H21 0.9300 .
C22 C23 1.491(5) .
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
O2 H2 O1 0.82 1.69 2.485(4) 161.8 1_655
O1 H2W O9 0.88 1.76 2.625(5) 164.5 .
O1 H1W O8 0.93 1.75 2.678(4) 168.9 1_556
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O7 Sm1 N1 C17 -115.0(3) . . . .
O6 Sm1 N1 C17 69.5(3) . . . .
O5 Sm1 N1 C17 29.9(3) 1_655 . . .
O4 Sm1 N1 C17 169.3(3) . . . .
N3 Sm1 N1 C17 -172.1(2) . . . .
N4 Sm1 N1 C17 114.2(3) . . . .
N2 Sm1 N1 C17 -25.9(2) . . . .
O3 Sm1 N1 C17 -49.3(3) . . . .
O7 Sm1 N1 C13 90.3(2) . . . .
O6 Sm1 N1 C13 -85.3(2) . . . .
O5 Sm1 N1 C13 -124.8(2) 1_655 . . .
O4 Sm1 N1 C13 14.6(2) . . . .
N3 Sm1 N1 C13 33.1(3) . . . .
N4 Sm1 N1 C13 -40.6(2) . . . .
N2 Sm1 N1 C13 179.4(3) . . . .
O3 Sm1 N1 C13 156.0(2) . . . .
O7 Sm1 N2 C18 112.7(3) . . . .
O6 Sm1 N2 C18 -46.4(3) . . . .
O5 Sm1 N2 C18 -121.6(3) 1_655 . . .
O4 Sm1 N2 C18 36.7(3) . . . .
N3 Sm1 N2 C18 143.2(2) . . . .
N4 Sm1 N2 C18 -70.3(3) . . . .
N1 Sm1 N2 C18 20.9(2) . . . .
O3 Sm1 N2 C18 176.6(3) . . . .
O7 Sm1 N2 C22 -75.6(3) . . . .
O6 Sm1 N2 C22 125.3(3) . . . .
O5 Sm1 N2 C22 50.1(3) 1_655 . . .
O4 Sm1 N2 C22 -151.5(2) . . . .
N3 Sm1 N2 C22 -45.1(3) . . . .
N4 Sm1 N2 C22 101.4(3) . . . .
N1 Sm1 N2 C22 -167.3(3) . . . .
O3 Sm1 N2 C22 -11.7(2) . . . .
O7 Sm1 N3 C1 6.1(2) . . . .
O6 Sm1 N3 C1 163.8(2) . . . .
O5 Sm1 N3 C1 -122.0(2) 1_655 . . .
O4 Sm1 N3 C1 91.5(2) . . . .
N4 Sm1 N3 C1 173.4(3) . . . .
N1 Sm1 N3 C1 74.1(3) . . . .
N2 Sm1 N3 C1 -27.9(3) . . . .
O3 Sm1 N3 C1 -56.6(2) . . . .
O7 Sm1 N3 C5 -168.7(3) . . . .
O6 Sm1 N3 C5 -11.0(3) . . . .
O5 Sm1 N3 C5 63.2(3) 1_655 . . .
O4 Sm1 N3 C5 -83.3(3) . . . .
N4 Sm1 N3 C5 -1.4(2) . . . .
N1 Sm1 N3 C5 -100.8(3) . . . .
N2 Sm1 N3 C5 157.2(2) . . . .
O3 Sm1 N3 C5 128.6(3) . . . .
O7 Sm1 N4 C10 -166.9(2) . . . .
O6 Sm1 N4 C10 -9.7(2) . . . .
O5 Sm1 N4 C10 73.2(2) 1_655 . . .
O4 Sm1 N4 C10 -104.8(2) . . . .
N3 Sm1 N4 C10 178.9(3) . . . .
N1 Sm1 N4 C10 -55.4(2) . . . .
N2 Sm1 N4 C10 16.8(3) . . . .
O3 Sm1 N4 C10 105.8(2) . . . .
O7 Sm1 N4 C6 19.2(3) . . . .
O6 Sm1 N4 C6 176.4(3) . . . .
O5 Sm1 N4 C6 -100.7(3) 1_655 . . .
O4 Sm1 N4 C6 81.3(2) . . . .
N3 Sm1 N4 C6 5.0(2) . . . .
N1 Sm1 N4 C6 130.7(2) . . . .
N2 Sm1 N4 C6 -157.1(2) . . . .
O3 Sm1 N4 C6 -68.1(3) . . . .
O7 Sm1 O3 C23 112.9(3) . . . .
O6 Sm1 O3 C23 -46.2(3) . . . .
O5 Sm1 O3 C23 -94.7(3) 1_655 . . .
O4 Sm1 O3 C23 111.6(3) . . . .
N3 Sm1 O3 C23 173.5(3) . . . .
N4 Sm1 O3 C23 -128.5(3) . . . .
N1 Sm1 O3 C23 32.6(3) . . . .
N2 Sm1 O3 C23 9.2(3) . . . .
O7 Sm1 O4 C24 -100.1(3) . . . .
O6 Sm1 O4 C24 63.0(3) . . . .
O5 Sm1 O4 C24 123.9(3) 1_655 . . .
N3 Sm1 O4 C24 -167.5(3) . . . .
N4 Sm1 O4 C24 127.1(3) . . . .
N1 Sm1 O4 C24 -2.1(3) . . . .
N2 Sm1 O4 C24 -17.4(3) . . . .
O3 Sm1 O4 C24 -98.9(3) . . . .
O7 Sm1 O6 C12 136.3(3) . . . .
O5 Sm1 O6 C12 -60.8(3) 1_655 . . .
O4 Sm1 O6 C12 86.9(3) . . . .
N3 Sm1 O6 C12 22.6(3) . . . .
N4 Sm1 O6 C12 13.3(3) . . . .
N1 Sm1 O6 C12 148.2(3) . . . .
N2 Sm1 O6 C12 -151.6(3) . . . .
O3 Sm1 O6 C12 -105.5(3) . . . .
O6 Sm1 O7 C11 -134.4(3) . . . .
O5 Sm1 O7 C11 66.1(3) 1_655 . . .
O4 Sm1 O7 C11 -83.5(3) . . . .
N3 Sm1 O7 C11 -9.2(3) . . . .
N4 Sm1 O7 C11 -23.1(4) . . . .
N1 Sm1 O7 C11 -145.3(3) . . . .
N2 Sm1 O7 C11 154.8(3) . . . .
O3 Sm1 O7 C11 97.3(3) . . . .
C5 N3 C1 C2 -4.7(5) . . . .
Sm1 N3 C1 C2 -179.7(3) . . . .
C5 N3 C1 C11 171.2(3) . . . .
Sm1 N3 C1 C11 -3.8(4) . . . .
N3 C1 C2 C3 4.0(6) . . . .
C11 C1 C2 C3 -171.7(4) . . . .
C1 C2 C3 C4 -0.3(6) . . . .
C2 C3 C4 C5 -2.5(6) . . . .
C1 N3 C5 C4 1.7(5) . . . .
Sm1 N3 C5 C4 176.4(3) . . . .
C1 N3 C5 C6 -176.4(3) . . . .
Sm1 N3 C5 C6 -1.7(4) . . . .
C3 C4 C5 N3 1.8(6) . . . .
C3 C4 C5 C6 179.8(3) . . . .
C10 N4 C6 C7 -0.3(5) . . . .
Sm1 N4 C6 C7 173.5(2) . . . .
C10 N4 C6 C5 178.4(3) . . . .
Sm1 N4 C6 C5 -7.8(4) . . . .
N3 C5 C6 N4 6.0(4) . . . .
C4 C5 C6 N4 -172.1(3) . . . .
N3 C5 C6 C7 -175.4(3) . . . .
C4 C5 C6 C7 6.5(6) . . . .
N4 C6 C7 C8 -0.9(5) . . . .
C5 C6 C7 C8 -179.4(3) . . . .
C6 C7 C8 C9 1.3(6) . . . .
C7 C8 C9 C10 -0.6(5) . . . .
C6 N4 C10 C9 1.0(5) . . . .
Sm1 N4 C10 C9 -173.2(3) . . . .
C6 N4 C10 C12 -178.9(3) . . . .
Sm1 N4 C10 C12 6.9(4) . . . .
C8 C9 C10 N4 -0.6(5) . . . .
C8 C9 C10 C12 179.4(3) . . . .
Sm1 O7 C11 O9 -172.2(3) . . . .
Sm1 O7 C11 C1 10.8(5) . . . .
N3 C1 C11 O9 179.0(3) . . . .
C2 C1 C11 O9 -5.0(6) . . . .
N3 C1 C11 O7 -3.7(5) . . . .
C2 C1 C11 O7 172.2(4) . . . .
Sm1 O6 C12 O8 164.5(3) . . . .
Sm1 O6 C12 C10 -14.7(4) . . . .
N4 C10 C12 O8 -175.3(4) . . . .
C9 C10 C12 O8 4.8(6) . . . .
N4 C10 C12 O6 4.0(5) . . . .
C9 C10 C12 O6 -175.9(3) . . . .
C17 N1 C13 C14 -0.5(5) . . . .
Sm1 N1 C13 C14 154.9(3) . . . .
C17 N1 C13 C24 -179.6(3) . . . .
Sm1 N1 C13 C24 -24.3(3) . . . .
N1 C13 C14 C15 -0.9(6) . . . .
C24 C13 C14 C15 178.2(4) . . . .
C13 C14 C15 C16 1.7(6) . . . .
C14 C15 C16 C17 -1.2(6) . . . .
C13 N1 C17 C16 1.1(5) . . . .
Sm1 N1 C17 C16 -153.1(3) . . . .
C13 N1 C17 C18 -176.8(3) . . . .
Sm1 N1 C17 C18 29.0(4) . . . .
C15 C16 C17 N1 -0.3(6) . . . .
C15 C16 C17 C18 177.5(4) . . . .
C22 N2 C18 C19 -4.0(5) . . . .
Sm1 N2 C18 C19 167.9(3) . . . .
C22 N2 C18 C17 172.3(3) . . . .
Sm1 N2 C18 C17 -15.8(4) . . . .
N1 C17 C18 N2 -8.1(5) . . . .
C16 C17 C18 N2 174.1(3) . . . .
N1 C17 C18 C19 168.2(3) . . . .
C16 C17 C18 C19 -9.7(6) . . . .
N2 C18 C19 C20 2.7(6) . . . .
C17 C18 C19 C20 -173.3(4) . . . .
C18 C19 C20 C21 0.5(7) . . . .
C19 C20 C21 C22 -2.3(6) . . . .
C18 N2 C22 C21 2.2(5) . . . .
Sm1 N2 C22 C21 -169.7(3) . . . .
C18 N2 C22 C23 -174.5(3) . . . .
Sm1 N2 C22 C23 13.6(4) . . . .
C20 C21 C22 N2 0.9(6) . . . .
C20 C21 C22 C23 177.4(4) . . . .
Sm1 O3 C23 O2 174.8(3) . . . .
Sm1 O3 C23 C22 -6.5(5) . . . .
N2 C22 C23 O3 -4.7(5) . . . .
C21 C22 C23 O3 178.5(4) . . . .
N2 C22 C23 O2 174.1(3) . . . .
C21 C22 C23 O2 -2.7(5) . . . .
Sm1 O4 C24 O5 172.3(3) . . . .
Sm1 O4 C24 C13 -9.3(4) . . . .
Sm1 O5 C24 O4 -125.0(4) 1_455 . . .
Sm1 O5 C24 C13 56.6(6) 1_455 . . .
N1 C13 C24 O4 22.7(4) . . . .
C14 C13 C24 O4 -156.5(3) . . . .
N1 C13 C24 O5 -158.8(3) . . . .
C14 C13 C24 O5 22.0(5) . . . .
