#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507024.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_4507024
loop_
_publ_author_name
'Cai, Song-Liang'
'Zheng, Sheng-Run'
'Wen, Zhen-Zhen'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 A Series of New Three-Dimensional d--f Heterometallic Coordination
 Polymers with Rare 10-ConnectedbctNet Topology Based on Planar
 Hexanuclear Heterometallic Second Building Units
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5737
_journal_paper_doi               10.1021/cg301256g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C22 H12 N5 Ni O8 Sm, H2 O'
_chemical_formula_sum            'C22 H14 N5 Ni O9 Sm'
_chemical_formula_weight         701.44
_chemical_name_systematic
; 
 ? 
;
_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                 120.083(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6460(13)
_cell_length_b                   12.7722(16)
_cell_length_c                   20.8458(19)
_cell_measurement_reflns_used    1349
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.23
_cell_volume                     2452.7(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.6453
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0553
_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)+(0.0098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2910
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301256g_si_002.cif
_cod_data_source_block           Sm-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/c  '
_cod_database_code               4507024
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_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 0.07338(5) 0.85537(4) 0.50878(2) 0.01456(13) Uani 1 1 d .
Ni1 Ni 0.03053(12) 0.65305(9) 0.77149(6) 0.0146(3) Uani 1 1 d .
O1 O 0.0404(7) 0.6633(4) 0.6775(3) 0.0239(16) Uani 1 1 d .
O2 O 0.0227(8) 0.7660(5) 0.5879(3) 0.036(2) Uani 1 1 d .
O3 O 0.0452(7) 0.9889(4) 0.5799(3) 0.0203(16) Uani 1 1 d .
O4 O -0.0209(6) 1.1152(4) 0.6287(3) 0.0147(14) Uani 1 1 d .
O5 O 0.2404(7) 0.9928(5) 0.5255(3) 0.0316(17) Uani 1 1 d .
O6 O -0.1926(6) 0.8480(5) 0.4453(3) 0.0316(17) Uani 1 1 d .
O7 O 0.2908(7) 0.7675(5) 0.5201(4) 0.041(2) Uani 1 1 d .
O8 O 0.3060(8) 0.8189(6) 0.6244(4) 0.055(2) Uani 1 1 d .
N1 N 0.0261(8) 0.8184(5) 0.7568(4) 0.0181(18) Uani 1 1 d .
N2 N -0.0082(8) 0.9915(5) 0.7361(4) 0.0151(18) Uani 1 1 d .
N3 N -0.0026(9) 0.8271(6) 0.9497(4) 0.034(2) Uani 1 1 d .
N5 N 0.7999(8) 0.6686(6) 0.7134(4) 0.026(2) Uani 1 1 d .
N4 N 0.7379(7) 1.1437(6) 0.6626(4) 0.0211(17) Uani 1 1 d .
C1 C 0.0349(11) 0.7514(7) 0.6499(5) 0.022(2) Uani 1 1 d U
C2 C 0.0362(9) 0.8416(6) 0.6952(4) 0.0144(18) Uani 1 1 d U
C3 C 0.0185(9) 0.9491(7) 0.6838(4) 0.0140(18) Uani 1 1 d U
C4 C 0.0155(9) 1.0196(6) 0.6280(4) 0.0121(19) Uani 1 1 d U
C5 C -0.0003(10) 0.9093(7) 0.7792(5) 0.020(2) Uani 1 1 d U
C6 C -0.0376(11) 0.9140(7) 0.8390(5) 0.023(2) Uani 1 1 d U
C7 C 0.0350(11) 0.8448(7) 0.8974(5) 0.031(2) Uani 1 1 d U
H7 H 0.1139 0.8084 0.9009 0.037 Uiso 1 1 calc R
C8 C -0.1548(11) 0.9710(7) 0.8341(5) 0.032(2) Uani 1 1 d U
H8 H -0.2082 1.0160 0.7945 0.038 Uiso 1 1 calc R
C9 C -0.1888(12) 0.9592(8) 0.8889(6) 0.040(2) Uani 1 1 d U
H9 H -0.2621 0.9987 0.8890 0.048 Uiso 1 1 calc R
C10 C -0.1096(12) 0.8851(8) 0.9455(5) 0.040(3) Uani 1 1 d U
H10 H -0.1343 0.8766 0.9821 0.048 Uiso 1 1 calc R
C11 C 0.2776(10) 1.0833(8) 0.5550(5) 0.023(2) Uani 1 1 d U
C12 C 0.4381(10) 1.1091(7) 0.5916(5) 0.022(2) Uani 1 1 d U
C13 C 0.4969(10) 1.2006(8) 0.6291(5) 0.031(2) Uani 1 1 d U
H13 H 0.4381 1.2527 0.6313 0.037 Uiso 1 1 calc R
C14 C 0.5304(10) 1.0374(8) 0.5886(5) 0.032(2) Uani 1 1 d U
H14 H 0.4943 0.9746 0.5634 0.038 Uiso 1 1 calc R
C15 C 0.6469(10) 1.2138(8) 0.6639(5) 0.032(2) Uani 1 1 d U
H15 H 0.6859 1.2758 0.6897 0.039 Uiso 1 1 calc R
C16 C 0.6781(10) 1.0582(8) 0.6233(5) 0.031(2) Uani 1 1 d U
H16 H 0.7380 1.0096 0.6185 0.037 Uiso 1 1 calc R
C17 C 0.3577(12) 0.7751(8) 0.5881(7) 0.038(3) Uani 1 1 d U
C18 C 0.5142(11) 0.7345(8) 0.6326(6) 0.035(2) Uani 1 1 d U
C19 C 0.5881(11) 0.7405(8) 0.7084(6) 0.037(2) Uani 1 1 d U
H19 H 0.5434 0.7667 0.7336 0.044 Uiso 1 1 calc R
C20 C 0.5805(12) 0.6928(8) 0.5973(6) 0.045(3) Uani 1 1 d U
H20 H 0.5312 0.6858 0.5460 0.054 Uiso 1 1 calc R
C21 C 0.7280(11) 0.7073(7) 0.7460(6) 0.031(2) Uani 1 1 d U
H21 H 0.7773 0.7117 0.7974 0.037 Uiso 1 1 calc R
C22 C 0.7251(12) 0.6608(9) 0.6403(6) 0.047(3) Uani 1 1 d U
H22 H 0.7709 0.6327 0.6163 0.057 Uiso 1 1 calc R
O1W O 0.4168(19) 0.9578(13) 0.7535(8) 0.298(10) Uani 1 1 d .
H1WA H 0.4766 0.9331 0.7405 0.358 Uiso 1 1 d R
H1WB H 0.3480 0.9123 0.7315 0.358 Uiso 1 1 d 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'
Ni Ni 0.3393 1.1124 '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
O2 Sm1 O3 76.0(2) . .
O2 Sm1 O5 133.5(2) . .
O3 Sm1 O5 72.5(2) . .
O2 Sm1 O6 75.1(2) . .
O3 Sm1 O6 83.8(2) . .
O5 Sm1 O6 132.7(2) . .
O2 Sm1 O7 104.7(2) . .
O3 Sm1 O7 132.1(2) . .
O5 Sm1 O7 74.2(2) . .
O6 Sm1 O7 143.7(2) . .
O2 Sm1 O8 71.7(3) . .
O3 Sm1 O8 84.6(2) . .
O5 Sm1 O8 72.0(2) . .
O6 Sm1 O8 146.6(2) . .
O7 Sm1 O8 52.6(2) . .
O2 Sm1 N3 76.2(2) . 4_575
O3 Sm1 N3 147.4(2) . 4_575
O5 Sm1 N3 140.0(2) . 4_575
O6 Sm1 N3 72.9(2) . 4_575
O7 Sm1 N3 71.9(2) . 4_575
O8 Sm1 N3 102.5(3) . 4_575
O2 Sm1 O3 134.2(2) . 3_576
O3 Sm1 O3 73.98(19) . 3_576
O5 Sm1 O3 66.4(2) . 3_576
O6 Sm1 O3 67.9(2) . 3_576
O7 Sm1 O3 121.1(2) . 3_576
O8 Sm1 O3 137.1(2) . 3_576
N3 Sm1 O3 115.7(2) 4_575 3_576
O2 Sm1 O4 148.5(2) . 3_576
O3 Sm1 O4 123.20(17) . 3_576
O5 Sm1 O4 78.03(18) . 3_576
O6 Sm1 O4 82.08(18) . 3_576
O7 Sm1 O4 81.3(2) . 3_576
O8 Sm1 O4 129.9(2) . 3_576
N3 Sm1 O4 76.5(2) 4_575 3_576
O3 Sm1 O4 49.73(16) 3_576 3_576
O2 Sm1 C4 152.1(2) . 3_576
O3 Sm1 C4 97.7(2) . 3_576
O5 Sm1 C4 66.6(2) . 3_576
O6 Sm1 C4 77.1(2) . 3_576
O7 Sm1 C4 99.6(2) . 3_576
O8 Sm1 C4 135.5(2) . 3_576
N3 Sm1 C4 98.9(2) 4_575 3_576
O3 Sm1 C4 24.78(18) 3_576 3_576
O4 Sm1 C4 25.51(18) 3_576 3_576
O2 Sm1 Sm1 107.97(16) . 3_576
O3 Sm1 Sm1 38.72(13) . 3_576
O5 Sm1 Sm1 63.84(15) . 3_576
O6 Sm1 Sm1 71.95(16) . 3_576
O7 Sm1 Sm1 137.67(17) . 3_576
O8 Sm1 Sm1 114.85(18) . 3_576
N3 Sm1 Sm1 141.97(18) 4_575 3_576
O3 Sm1 Sm1 35.26(12) 3_576 3_576
O4 Sm1 Sm1 84.73(11) 3_576 3_576
C4 Sm1 Sm1 59.30(16) 3_576 3_576
O1 Ni1 N2 92.8(2) . 2_546
O1 Ni1 N1 78.8(2) . .
N2 Ni1 N1 169.0(3) 2_546 .
O1 Ni1 N5 92.8(3) . 1_455
N2 Ni1 N5 89.7(3) 2_546 1_455
N1 Ni1 N5 83.7(3) . 1_455
O1 Ni1 N4 91.3(3) . 2_646
N2 Ni1 N4 92.5(3) 2_546 2_646
N1 Ni1 N4 94.7(3) . 2_646
N5 Ni1 N4 175.3(3) 1_455 2_646
O1 Ni1 O4 170.9(2) . 2_546
N2 Ni1 O4 78.1(2) 2_546 2_546
N1 Ni1 O4 110.3(2) . 2_546
N5 Ni1 O4 88.3(3) 1_455 2_546
N4 Ni1 O4 88.0(2) 2_646 2_546
C1 O1 Ni1 119.4(5) . .
C1 O2 Sm1 152.2(6) . .
C4 O3 Sm1 152.1(5) . .
C4 O3 Sm1 95.9(5) . 3_576
Sm1 O3 Sm1 106.02(19) . 3_576
C4 O4 Ni1 112.3(5) . 2_556
C4 O4 Sm1 91.4(4) . 3_576
Ni1 O4 Sm1 155.4(2) 2_556 3_576
C11 O5 Sm1 139.7(6) . .
C11 O6 Sm1 127.5(6) 3_576 .
C17 O7 Sm1 92.7(6) . .
C17 O8 Sm1 91.3(6) . .
C5 N1 C2 105.6(7) . .
C5 N1 Ni1 143.7(6) . .
C2 N1 Ni1 109.9(5) . .
C5 N2 C3 104.7(7) . .
C5 N2 Ni1 141.9(6) . 2_556
C3 N2 Ni1 113.2(5) . 2_556
C10 N3 C7 116.4(9) . .
C10 N3 Sm1 126.4(6) . 4_576
C7 N3 Sm1 112.8(6) . 4_576
C22 N5 C21 116.2(9) . .
C22 N5 Ni1 120.3(7) . 1_655
C21 N5 Ni1 122.1(6) . 1_655
C16 N4 C15 116.1(8) . .
C16 N4 Ni1 119.0(6) . 2_656
C15 N4 Ni1 124.5(6) . 2_656
O2 C1 O1 124.5(8) . .
O2 C1 C2 120.5(8) . .
O1 C1 C2 115.0(7) . .
N1 C2 C3 107.8(7) . .
N1 C2 C1 116.6(7) . .
C3 C2 C1 134.4(7) . .
N2 C3 C2 108.6(7) . .
N2 C3 C4 117.5(7) . .
C2 C3 C4 133.9(8) . .
O3 C4 O4 120.3(7) . .
O3 C4 C3 122.1(8) . .
O4 C4 C3 117.6(7) . .
O3 C4 Sm1 59.3(4) . 3_576
O4 C4 Sm1 63.1(4) . 3_576
C3 C4 Sm1 164.5(6) . 3_576
N1 C5 N2 113.3(7) . .
N1 C5 C6 121.4(8) . .
N2 C5 C6 124.8(8) . .
C7 C6 C8 118.7(8) . .
C7 C6 C5 116.4(8) . .
C8 C6 C5 124.1(9) . .
N3 C7 C6 123.6(9) . .
N3 C7 H7 118.2 . .
C6 C7 H7 118.2 . .
C9 C8 C6 118.6(10) . .
C9 C8 H8 120.7 . .
C6 C8 H8 120.7 . .
C8 C9 C10 118.2(10) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N3 C10 C9 124.3(9) . .
N3 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
O6 C11 O5 125.5(9) 3_576 .
O6 C11 C12 118.5(9) 3_576 .
O5 C11 C12 116.0(8) . .
C14 C12 C13 117.6(9) . .
C14 C12 C11 119.1(9) . .
C13 C12 C11 123.3(9) . .
C12 C13 C15 118.4(9) . .
C12 C13 H13 120.8 . .
C15 C13 H13 120.8 . .
C12 C14 C16 120.0(9) . .
C12 C14 H14 120.0 . .
C16 C14 H14 120.0 . .
N4 C15 C13 124.4(9) . .
N4 C15 H15 117.8 . .
C13 C15 H15 117.8 . .
N4 C16 C14 123.3(9) . .
N4 C16 H16 118.4 . .
C14 C16 H16 118.4 . .
O7 C17 O8 123.3(10) . .
O7 C17 C18 119.7(10) . .
O8 C17 C18 116.9(10) . .
C20 C18 C19 119.5(10) . .
C20 C18 C17 120.4(10) . .
C19 C18 C17 120.0(10) . .
C21 C19 C18 118.6(10) . .
C21 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C18 C20 C22 118.1(10) . .
C18 C20 H20 121.0 . .
C22 C20 H20 121.0 . .
N5 C21 C19 124.1(10) . .
N5 C21 H21 117.9 . .
C19 C21 H21 117.9 . .
N5 C22 C20 123.4(10) . .
N5 C22 H22 118.3 . .
C20 C22 H22 118.3 . .
H1WA O1W H1WB 98.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.281(6) .
Sm1 O3 2.376(5) .
Sm1 O5 2.396(6) .
Sm1 O6 2.454(6) .
Sm1 O7 2.475(7) .
Sm1 O8 2.485(7) .
Sm1 N3 2.570(8) 4_575
Sm1 O3 2.575(6) 3_576
Sm1 O4 2.658(5) 3_576
Sm1 C4 2.979(8) 3_576
Ni1 O1 2.019(5) .
Ni1 N2 2.074(6) 2_546
Ni1 N1 2.132(7) .
Ni1 N5 2.134(8) 1_455
Ni1 N4 2.141(7) 2_646
Ni1 O4 2.187(5) 2_546
O1 C1 1.252(9) .
O2 C1 1.247(9) .
O3 C4 1.256(9) .
O3 Sm1 2.575(6) 3_576
O4 C4 1.283(9) .
O4 Ni1 2.187(5) 2_556
O4 Sm1 2.658(5) 3_576
O5 C11 1.276(10) .
O6 C11 1.258(10) 3_576
O7 C17 1.231(11) .
O8 C17 1.267(11) .
N1 C5 1.333(10) .
N1 C2 1.374(9) .
N2 C5 1.356(10) .
N2 C3 1.369(9) .
N2 Ni1 2.074(6) 2_556
N3 C10 1.324(12) .
N3 C7 1.356(10) .
N3 Sm1 2.570(8) 4_576
N5 C22 1.323(10) .
N5 C21 1.346(10) .
N5 Ni1 2.133(8) 1_655
N4 C16 1.322(11) .
N4 C15 1.329(11) .
N4 Ni1 2.141(7) 2_656
C1 C2 1.485(11) .
C2 C3 1.391(11) .
C3 C4 1.457(10) .
C4 Sm1 2.979(8) 3_576
C5 C6 1.487(11) .
C6 C7 1.384(12) .
C6 C8 1.403(12) .
C7 H7 0.9300 .
C8 C9 1.369(11) .
C8 H8 0.9300 .
C9 C10 1.413(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O6 1.258(10) 3_576
C11 C12 1.517(12) .
C12 C14 1.367(12) .
C12 C13 1.372(11) .
C13 C15 1.394(12) .
C13 H13 0.9300 .
C14 C16 1.388(12) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.535(13) .
C18 C20 1.358(13) .
C18 C19 1.369(12) .
C19 C21 1.357(12) .
C19 H19 0.9300 .
C20 C22 1.399(13) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
O1W H1WA 0.8677 .
O1W H1WB 0.8643 .
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
N2 Ni1 O1 C1 170.3(7) 2_546 .
N1 Ni1 O1 C1 -2.5(7) . .
N5 Ni1 O1 C1 80.5(7) 1_455 .
N4 Ni1 O1 C1 -97.1(7) 2_646 .
O3 Sm1 O2 C1 -40.1(14) . .
O5 Sm1 O2 C1 8.4(15) . .
O6 Sm1 O2 C1 -127.2(14) . .
O7 Sm1 O2 C1 90.4(14) . .
O8 Sm1 O2 C1 48.7(14) . .
N3 Sm1 O2 C1 157.1(14) 4_575 .
O3 Sm1 O2 C1 -90.4(14) 3_576 .
O4 Sm1 O2 C1 -172.4(12) 3_576 .
C4 Sm1 O2 C1 -120.0(14) 3_576 .
Sm1 Sm1 O2 C1 -62.3(14) 3_576 .
O2 Sm1 O3 C4 -4.4(12) . .
O5 Sm1 O3 C4 -149.7(13) . .
O6 Sm1 O3 C4 71.7(12) . .
O7 Sm1 O3 C4 -101.7(12) . .
O8 Sm1 O3 C4 -76.9(12) . .
N3 Sm1 O3 C4 27.8(14) 4_575 .
O3 Sm1 O3 C4 140.5(13) 3_576 .
O4 Sm1 O3 C4 148.0(12) 3_576 .
C4 Sm1 O3 C4 147.8(11) 3_576 .
Sm1 Sm1 O3 C4 140.5(13) 3_576 .
O2 Sm1 O3 Sm1 -145.0(3) . 3_576
O5 Sm1 O3 Sm1 69.7(2) . 3_576
O6 Sm1 O3 Sm1 -68.8(2) . 3_576
O7 Sm1 O3 Sm1 117.7(3) . 3_576
O8 Sm1 O3 Sm1 142.5(3) . 3_576
N3 Sm1 O3 Sm1 -112.8(4) 4_575 3_576
O3 Sm1 O3 Sm1 0.0 3_576 3_576
O4 Sm1 O3 Sm1 7.5(3) 3_576 3_576
C4 Sm1 O3 Sm1 7.3(3) 3_576 3_576
O2 Sm1 O5 C11 -51.6(10) . .
O3 Sm1 O5 C11 -2.0(9) . .
O6 Sm1 O5 C11 61.6(10) . .
O7 Sm1 O5 C11 -147.0(10) . .
O8 Sm1 O5 C11 -91.9(10) . .
N3 Sm1 O5 C11 -179.9(9) 4_575 .
O3 Sm1 O5 C11 77.7(9) 3_576 .
O4 Sm1 O5 C11 128.8(10) 3_576 .
C4 Sm1 O5 C11 104.8(10) 3_576 .
Sm1 Sm1 O5 C11 38.8(9) 3_576 .
O2 Sm1 O6 C11 95.9(7) . 3_576
O3 Sm1 O6 C11 18.8(7) . 3_576
O5 Sm1 O6 C11 -40.5(8) . 3_576
O7 Sm1 O6 C11 -169.4(7) . 3_576
O8 Sm1 O6 C11 88.9(8) . 3_576
N3 Sm1 O6 C11 175.7(8) 4_575 3_576
O3 Sm1 O6 C11 -56.5(7) 3_576 3_576
O4 Sm1 O6 C11 -106.1(7) 3_576 3_576
C4 Sm1 O6 C11 -80.6(7) 3_576 3_576
Sm1 Sm1 O6 C11 -19.1(7) 3_576 3_576
O2 Sm1 O7 C17 -51.9(7) . .
O3 Sm1 O7 C17 32.3(7) . .
O5 Sm1 O7 C17 79.8(6) . .
O6 Sm1 O7 C17 -136.7(6) . .
O8 Sm1 O7 C17 0.6(6) . .
N3 Sm1 O7 C17 -121.7(7) 4_575 .
O3 Sm1 O7 C17 128.7(6) 3_576 .
O4 Sm1 O7 C17 159.7(6) 3_576 .
C4 Sm1 O7 C17 142.0(6) 3_576 .
Sm1 Sm1 O7 C17 87.6(7) 3_576 .
O2 Sm1 O8 C17 125.4(7) . .
O3 Sm1 O8 C17 -157.6(7) . .
O5 Sm1 O8 C17 -84.2(6) . .
O6 Sm1 O8 C17 132.5(6) . .
O7 Sm1 O8 C17 -0.6(6) . .
N3 Sm1 O8 C17 54.7(7) 4_575 .
O3 Sm1 O8 C17 -98.3(7) 3_576 .
O4 Sm1 O8 C17 -28.0(7) 3_576 .
C4 Sm1 O8 C17 -62.2(7) 3_576 .
Sm1 Sm1 O8 C17 -132.8(6) 3_576 .
O1 Ni1 N1 C5 166.4(12) . .
N2 Ni1 N1 C5 125.5(15) 2_546 .
N5 Ni1 N1 C5 72.3(11) 1_455 .
N4 Ni1 N1 C5 -103.2(11) 2_646 .
O4 Ni1 N1 C5 -13.6(12) 2_546 .
O1 Ni1 N1 C2 -1.6(6) . .
N2 Ni1 N1 C2 -42.5(17) 2_546 .
N5 Ni1 N1 C2 -95.8(6) 1_455 .
N4 Ni1 N1 C2 88.7(6) 2_646 .
O4 Ni1 N1 C2 178.4(5) 2_546 .
Sm1 O2 C1 O1 -143.0(10) . .
Sm1 O2 C1 C2 40.3(19) . .
Ni1 O1 C1 O2 -171.0(8) . .
Ni1 O1 C1 C2 5.8(11) . .
C5 N1 C2 C3 1.5(10) . .
Ni1 N1 C2 C3 174.2(6) . .
C5 N1 C2 C1 -167.7(8) . .
Ni1 N1 C2 C1 5.0(10) . .
O2 C1 C2 N1 169.7(9) . .
O1 C1 C2 N1 -7.3(13) . .
O2 C1 C2 C3 4.1(17) . .
O1 C1 C2 C3 -172.9(10) . .
C5 N2 C3 C2 2.3(10) . .
Ni1 N2 C3 C2 178.1(6) 2_556 .
C5 N2 C3 C4 179.3(8) . .
Ni1 N2 C3 C4 -4.9(10) 2_556 .
N1 C2 C3 N2 -2.4(10) . .
C1 C2 C3 N2 164.1(10) . .
N1 C2 C3 C4 -178.8(9) . .
C1 C2 C3 C4 -12.3(19) . .
Sm1 O3 C4 O4 -159.1(8) . .
Sm1 O3 C4 O4 -17.0(8) 3_576 .
Sm1 O3 C4 C3 19.8(18) . .
Sm1 O3 C4 C3 161.9(7) 3_576 .
Sm1 O3 C4 Sm1 -142.1(13) . 3_576
Ni1 O4 C4 O3 -170.3(6) 2_556 .
Sm1 O4 C4 O3 16.4(8) 3_576 .
Ni1 O4 C4 C3 10.7(9) 2_556 .
Sm1 O4 C4 C3 -162.6(7) 3_576 .
Ni1 O4 C4 Sm1 173.3(4) 2_556 3_576
N2 C3 C4 O3 176.7(8) . .
C2 C3 C4 O3 -7.2(16) . .
N2 C3 C4 O4 -4.3(12) . .
C2 C3 C4 O4 171.7(9) . .
N2 C3 C4 Sm1 -93(2) . 3_576
C2 C3 C4 Sm1 83(3) . 3_576
C2 N1 C5 N2 -0.1(11) . .
Ni1 N1 C5 N2 -168.4(7) . .
C2 N1 C5 C6 171.8(8) . .
Ni1 N1 C5 C6 3.4(17) . .
C3 N2 C5 N1 -1.4(11) . .
Ni1 N2 C5 N1 -175.1(7) 2_556 .
C3 N2 C5 C6 -172.9(9) . .
Ni1 N2 C5 C6 13.3(17) 2_556 .
N1 C5 C6 C7 37.9(14) . .
N2 C5 C6 C7 -151.2(9) . .
N1 C5 C6 C8 -131.8(10) . .
N2 C5 C6 C8 39.1(15) . .
C10 N3 C7 C6 -4.1(14) . .
Sm1 N3 C7 C6 153.8(8) 4_576 .
C8 C6 C7 N3 1.4(15) . .
C5 C6 C7 N3 -168.9(8) . .
C7 C6 C8 C9 2.6(14) . .
C5 C6 C8 C9 172.1(9) . .
C6 C8 C9 C10 -3.8(15) . .
C7 N3 C10 C9 2.9(15) . .
Sm1 N3 C10 C9 -151.6(8) 4_576 .
C8 C9 C10 N3 1.0(16) . .
Sm1 O5 C11 O6 -38.6(15) . 3_576
Sm1 O5 C11 C12 142.9(7) . .
O6 C11 C12 C14 -176.3(9) 3_576 .
O5 C11 C12 C14 2.3(13) . .
O6 C11 C12 C13 4.9(14) 3_576 .
O5 C11 C12 C13 -176.5(9) . .
C14 C12 C13 C15 -2.1(14) . .
C11 C12 C13 C15 176.7(8) . .
C13 C12 C14 C16 0.4(14) . .
C11 C12 C14 C16 -178.4(8) . .
C16 N4 C15 C13 2.3(15) . .
Ni1 N4 C15 C13 -170.6(7) 2_656 .
C12 C13 C15 N4 0.8(16) . .
C15 N4 C16 C14 -4.1(14) . .
Ni1 N4 C16 C14 169.2(7) 2_656 .
C12 C14 C16 N4 2.9(16) . .
Sm1 O7 C17 O8 -1.2(12) . .
Sm1 O7 C17 C18 -178.5(9) . .
Sm1 O8 C17 O7 1.2(11) . .
Sm1 O8 C17 C18 178.6(8) . .
O7 C17 C18 C20 1.8(16) . .
O8 C17 C18 C20 -175.7(10) . .
O7 C17 C18 C19 -178.5(10) . .
O8 C17 C18 C19 4.0(15) . .
C20 C18 C19 C21 2.0(16) . .
C17 C18 C19 C21 -177.7(10) . .
C19 C18 C20 C22 -2.2(16) . .
C17 C18 C20 C22 177.5(10) . .
C22 N5 C21 C19 -1.9(15) . .
Ni1 N5 C21 C19 164.6(8) 1_655 .
C18 C19 C21 N5 0.1(16) . .
C21 N5 C22 C20 1.6(16) . .
Ni1 N5 C22 C20 -165.1(9) 1_655 .
C18 C20 C22 N5 0.4(18) . .
