#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509010
loop_
_publ_author_name
'Hu, Xin'
'Zeng, Yong-Fei'
'Chen, Zhuo'
'Sañudo, E. C.'
'Liu, Fu-Chen'
'Ribas, J.'
'Bu, Xian-He'
_publ_section_title
;
 3d−4f Coordination Polymers Containing Alternating EE/EO Azido
 Chain Synthesized by Synergistic Coordination of Lanthanide and
 Transition Metal Ions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              421
_journal_paper_doi               10.1021/cg8006475
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C30 H20 N11 Ni2 O13 Sm'
_chemical_formula_weight         1042.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.538(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2071(11)
_cell_length_b                   26.893(4)
_cell_length_c                   16.931(2)
_cell_measurement_temperature    294(2)
_cell_volume                     3719.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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    0.0548
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20867
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.5937
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0327
_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)+(0.0311P)²+2.2585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                5717
_reflns_number_total             7575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8006475sup1.cif
_cod_data_source_block           4
_cod_original_cell_volume        3719.4(8)
_cod_original_formula_sum        'C30 H20 N11 Ni2 O13 Sm1'
_cod_database_code               4509010
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
Sm Sm -1.26428(2) 0.436207(8) 0.495523(11) 0.01381(7) Uani 1 1 d .
Ni1 Ni -0.52414(6) 0.24873(2) 0.24545(3) 0.01618(12) Uani 1 1 d .
Ni2 Ni -0.80261(6) 0.49735(2) 0.99457(3) 0.02028(13) Uani 1 1 d .
O8 O -1.0515(3) 0.45512(12) 0.59518(15) 0.0245(7) Uani 1 1 d .
N9 N -1.0026(4) 0.44930(14) 1.0022(2) 0.0244(8) Uani 1 1 d .
N5 N -0.7225(4) 0.28296(13) 0.29755(19) 0.0209(8) Uani 1 1 d .
O1W O -1.2533(3) 0.53098(12) 0.49938(18) 0.0329(8) Uani 1 1 d .
O2W O -0.6454(3) 0.17827(12) 0.24639(16) 0.0260(7) Uani 1 1 d .
O10 O -1.0699(3) 0.36940(12) 0.47937(16) 0.0266(7) Uani 1 1 d .
N2 N -0.3986(4) 0.23379(13) 0.35667(18) 0.0194(8) Uani 1 1 d .
O3W O -0.4064(4) 0.31823(12) 0.24082(16) 0.0304(7) Uani 1 1 d .
O9 O -1.2328(3) 0.37345(11) 0.36782(16) 0.0245(7) Uani 1 1 d .
N7 N -0.4980(4) 0.44203(13) 0.99745(19) 0.0207(8) Uani 1 1 d .
N10 N -0.9984(4) 0.41155(16) 1.0398(2) 0.0280(9) Uani 1 1 d .
N4 N -0.8383(4) 0.49457(14) 0.87142(19) 0.0228(8) Uani 1 1 d .
O4 O -0.0452(4) 0.16915(14) 0.59391(18) 0.0436(10) Uani 1 1 d .
C9 C -0.2227(5) 0.21649(16) 0.5036(2) 0.0201(9) Uani 1 1 d .
N6 N -0.6397(4) 0.43863(15) 0.9803(2) 0.0301(9) Uani 1 1 d .
C24 C -0.9702(5) 0.49189(16) 0.6222(2) 0.0177(9) Uani 1 1 d .
C30 C -1.1021(5) 0.35973(16) 0.4068(2) 0.0223(10) Uani 1 1 d .
C10 C -0.2902(5) 0.26237(17) 0.4851(2) 0.0224(9) Uani 1 1 d .
H10A H -0.2770 0.2883 0.5216 0.027 Uiso 1 1 calc R
C11 C -0.3773(5) 0.26983(16) 0.4123(2) 0.0223(10) Uani 1 1 d .
H11A H -0.4233 0.3009 0.4010 0.027 Uiso 1 1 calc R
N8 N -0.3563(4) 0.44306(15) 1.0148(2) 0.0310(9) Uani 1 1 d .
C21 C -0.9094(5) 0.49080(16) 0.7082(2) 0.0186(9) Uani 1 1 d .
C27 C -0.9749(5) 0.33125(17) 0.3669(2) 0.0210(9) Uani 1 1 d .
C26 C -0.8839(5) 0.29391(17) 0.4064(2) 0.0250(10) Uani 1 1 d .
H26A H -0.9043 0.2847 0.4575 0.030 Uiso 1 1 calc R
C22 C -0.9285(5) 0.44888(17) 0.7544(2) 0.0286(11) Uani 1 1 d .
H22A H -0.9664 0.4192 0.7313 0.034 Uiso 1 1 calc R
C20 C -0.8432(5) 0.53311(18) 0.7446(2) 0.0251(10) Uani 1 1 d .
H20A H -0.8205 0.5609 0.7148 0.030 Uiso 1 1 calc R
C7 C -0.3325(5) 0.18928(17) 0.3756(2) 0.0258(10) Uani 1 1 d .
H7A H -0.3469 0.1639 0.3382 0.031 Uiso 1 1 calc R
C12 C -0.1296(5) 0.20735(17) 0.5844(2) 0.0216(10) Uani 1 1 d .
C29 C -0.8110(5) 0.31931(18) 0.2593(2) 0.0285(11) Uani 1 1 d .
H29A H -0.7844 0.3289 0.2094 0.034 Uiso 1 1 calc R
C19 C -0.8114(5) 0.53337(18) 0.8258(2) 0.0271(10) Uani 1 1 d .
H19A H -0.7688 0.5622 0.8501 0.032 Uiso 1 1 calc R
N11 N -0.9945(5) 0.37484(19) 1.0754(3) 0.0538(13) Uani 1 1 d .
C8 C -0.2444(5) 0.17887(17) 0.4473(2) 0.0266(10) Uani 1 1 d .
H8A H -0.2005 0.1474 0.4576 0.032 Uiso 1 1 calc R
C25 C -0.7638(5) 0.27073(17) 0.3696(2) 0.0243(10) Uani 1 1 d .
H25A H -0.7071 0.2448 0.3963 0.029 Uiso 1 1 calc R
C28 C -0.9390(5) 0.34307(18) 0.2904(2) 0.0298(11) Uani 1 1 d .
H28A H -1.0007 0.3667 0.2607 0.036 Uiso 1 1 calc R
C23 C -0.8902(6) 0.45227(18) 0.8347(2) 0.0317(11) Uani 1 1 d .
H23A H -0.9006 0.4240 0.8654 0.038 Uiso 1 1 calc R
O3 O -0.1460(3) 0.24062(11) 0.63572(15) 0.0218(7) Uani 1 1 d .
O7 O -0.9431(3) 0.53028(11) 0.58296(15) 0.0237(7) Uani 1 1 d .
O5W O 0.2260(6) 0.1858(2) 0.5077(3) 0.0964(18) Uani 1 1 d .
O4W O 0.1345(6) 0.15660(18) 0.3549(3) 0.0932(17) Uani 1 1 d .
O5 O -0.5734(3) 0.53421(12) 1.40499(15) 0.0253(7) Uani 1 1 d .
N3 N -0.7300(4) 0.49538(15) 1.11864(19) 0.0264(9) Uani 1 1 d .
C18 C -0.5406(4) 0.49743(17) 1.3650(2) 0.0178(9) Uani 1 1 d .
C14 C -0.6208(5) 0.45263(18) 1.2354(2) 0.0287(11) Uani 1 1 d .
H14A H -0.5880 0.4227 1.2593 0.034 Uiso 1 1 calc R
C17 C -0.7157(6) 0.53781(19) 1.1603(3) 0.0356(12) Uani 1 1 d .
H17A H -0.7470 0.5674 1.1346 0.043 Uiso 1 1 calc R
C13 C -0.6828(6) 0.45352(18) 1.1568(2) 0.0306(11) Uani 1 1 d .
H13A H -0.6922 0.4236 1.1291 0.037 Uiso 1 1 calc R
C16 C -0.6572(6) 0.53987(19) 1.2391(2) 0.0352(12) Uani 1 1 d .
H16A H -0.6510 0.5701 1.2658 0.042 Uiso 1 1 calc R
O6 O -0.4556(3) 0.46060(12) 1.38992(16) 0.0263(7) Uani 1 1 d .
C15 C -0.6075(5) 0.49615(17) 1.2785(2) 0.0203(9) Uani 1 1 d .
N1 N -1.8343(4) 0.28526(14) 0.68821(18) 0.0215(8) Uani 1 1 d .
C1 C -1.8670(5) 0.32184(18) 0.6357(2) 0.0270(11) Uani 1 1 d .
H1B H -1.9753 0.3318 0.6247 0.032 Uiso 1 1 calc R
C5 C -1.6770(5) 0.27213(18) 0.7021(3) 0.0306(11) Uani 1 1 d .
H5A H -1.6507 0.2464 0.7377 0.037 Uiso 1 1 calc R
O1 O -1.4954(3) 0.37973(12) 0.50697(16) 0.0275(7) Uani 1 1 d .
C3 C -1.5867(5) 0.33271(16) 0.6135(2) 0.0202(9) Uani 1 1 d .
C6 C -1.4559(5) 0.35974(16) 0.5731(2) 0.0212(9) Uani 1 1 d .
C2 C -1.7491(5) 0.34566(18) 0.5971(2) 0.0272(11) Uani 1 1 d .
H2A H -1.7789 0.3704 0.5601 0.033 Uiso 1 1 calc R
C4 C -1.5504(5) 0.29463(18) 0.6666(3) 0.0306(11) Uani 1 1 d .
H4A H -1.4429 0.2841 0.6785 0.037 Uiso 1 1 calc R
O2 O -1.3119(3) 0.36234(11) 0.60751(17) 0.0271(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'
Ni Ni 0.3393 1.1124 '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 Sm O8 150.96(11) 1_454 .
O6 Sm O5 93.81(10) 1_454 3_367
O8 Sm O5 81.28(10) . 3_367
O6 Sm O7 86.14(10) 1_454 3_366
O8 Sm O7 78.60(9) . 3_366
O5 Sm O7 136.98(11) 3_367 3_366
O6 Sm O10 121.06(10) 1_454 .
O8 Sm O10 78.00(10) . .
O5 Sm O10 137.95(10) 3_367 .
O7 Sm O10 73.23(10) 3_366 .
O6 Sm O1 76.61(10) 1_454 .
O8 Sm O1 126.92(9) . .
O5 Sm O1 70.22(10) 3_367 .
O7 Sm O1 149.37(9) 3_366 .
O10 Sm O1 94.12(11) . .
O6 Sm O1W 76.14(10) 1_454 .
O8 Sm O1W 75.22(10) . .
O5 Sm O1W 70.67(10) 3_367 .
O7 Sm O1W 67.59(10) 3_366 .
O10 Sm O1W 135.90(10) . .
O1 Sm O1W 129.97(10) . .
O6 Sm O9 71.53(9) 1_454 .
O8 Sm O9 124.71(9) . .
O5 Sm O9 148.69(9) 3_367 .
O7 Sm O9 71.15(9) 3_366 .
O10 Sm O9 49.65(8) . .
O1 Sm O9 79.37(9) . .
O1W Sm O9 128.46(9) . .
O6 Sm O2 125.81(10) 1_454 .
O8 Sm O2 79.11(9) . .
O5 Sm O2 68.53(9) 3_367 .
O7 Sm O2 141.63(9) 3_366 .
O10 Sm O2 71.84(9) . .
O1 Sm O2 49.26(9) . .
O1W Sm O2 134.31(9) . .
O9 Sm O2 97.23(9) . .
O6 Sm C30 96.23(11) 1_454 .
O8 Sm C30 100.11(11) . .
O5 Sm C30 154.99(11) 3_367 .
O7 Sm C30 66.72(11) 3_366 .
O10 Sm C30 24.89(10) . .
O1 Sm C30 89.93(11) . .
O1W Sm C30 134.07(10) . .
O9 Sm C30 25.25(9) . .
O2 Sm C30 87.09(10) . .
O6 Sm C6 100.70(11) 1_454 .
O8 Sm C6 102.67(11) . .
O5 Sm C6 64.06(11) 3_367 .
O7 Sm C6 157.91(11) 3_366 .
O10 Sm C6 85.38(11) . .
O1 Sm C6 24.47(10) . .
O1W Sm C6 134.35(10) . .
O9 Sm C6 90.96(10) . .
O2 Sm C6 25.16(9) . .
C30 Sm C6 91.54(11) . .
O3 Ni1 N2 176.98(13) 4_565 .
O3 Ni1 O3W 91.59(11) 4_565 .
N2 Ni1 O3W 90.93(12) . .
O3 Ni1 N1 87.80(11) 4_565 4_765
N2 Ni1 N1 90.51(12) . 4_765
O3W Ni1 N1 90.33(13) . 4_765
O3 Ni1 N5 89.39(12) 4_565 .
N2 Ni1 N5 92.28(12) . .
O3W Ni1 N5 90.20(13) . .
N1 Ni1 N5 177.15(12) 4_765 .
O3 Ni1 O2W 86.78(11) 4_565 .
N2 Ni1 O2W 90.69(12) . .
O3W Ni1 O2W 178.29(10) . .
N1 Ni1 O2W 89.10(13) 4_765 .
N5 Ni1 O2W 90.29(12) . .
N4 Ni2 N8 88.86(14) . 3_467
N4 Ni2 N6 83.51(14) . .
N8 Ni2 N6 99.19(15) 3_467 .
N4 Ni2 N9 90.25(14) . .
N8 Ni2 N9 167.47(15) 3_467 .
N6 Ni2 N9 93.12(15) . .
N4 Ni2 N3 171.16(14) . .
N8 Ni2 N3 88.64(14) 3_467 .
N6 Ni2 N3 88.52(14) . .
N9 Ni2 N3 94.01(14) . .
N4 Ni2 N9 90.92(13) . 3_367
N8 Ni2 N9 87.78(15) 3_467 3_367
N6 Ni2 N9 170.97(14) . 3_367
N9 Ni2 N9 79.75(16) . 3_367
N3 Ni2 N9 97.45(14) . 3_367
C24 O8 Sm 139.5(3) . .
N10 N9 Ni2 124.9(3) . .
N10 N9 Ni2 122.4(3) . 3_367
Ni2 N9 Ni2 100.25(16) . 3_367
C25 N5 C29 116.4(3) . .
C25 N5 Ni1 122.8(3) . .
C29 N5 Ni1 120.8(3) . .
C30 O10 Sm 100.6(2) . .
C7 N2 C11 116.9(3) . .
C7 N2 Ni1 122.6(3) . .
C11 N2 Ni1 120.5(3) . .
C30 O9 Sm 84.7(2) . .
N8 N7 N6 176.9(4) . .
N11 N10 N9 179.3(5) . .
C19 N4 C23 117.3(4) . .
C19 N4 Ni2 122.6(3) . .
C23 N4 Ni2 120.1(3) . .
C10 C9 C8 118.3(4) . .
C10 C9 C12 120.4(4) . .
C8 C9 C12 121.3(4) . .
N7 N6 Ni2 122.6(3) . .
O8 C24 O7 124.6(4) . .
O8 C24 C21 117.1(4) . .
O7 C24 C21 118.1(4) . .
O10 C30 O9 122.6(4) . .
O10 C30 C27 117.0(4) . .
O9 C30 C27 120.4(4) . .
O10 C30 Sm 54.5(2) . .
O9 C30 Sm 70.0(2) . .
C27 C30 Sm 162.2(3) . .
C9 C10 C11 119.8(4) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
N2 C11 C10 122.7(4) . .
N2 C11 H11A 118.7 . .
C10 C11 H11A 118.7 . .
N7 N8 Ni2 127.8(3) . 3_467
C20 C21 C22 118.5(4) . .
C20 C21 C24 120.0(4) . .
C22 C21 C24 121.3(4) . .
C26 C27 C28 117.5(4) . .
C26 C27 C30 121.1(4) . .
C28 C27 C30 121.3(4) . .
C25 C26 C27 119.3(4) . .
C25 C26 H26A 120.3 . .
C27 C26 H26A 120.3 . .
C23 C22 C21 118.6(4) . .
C23 C22 H22A 120.7 . .
C21 C22 H22A 120.7 . .
C19 C20 C21 118.7(4) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
N2 C7 C8 123.8(4) . .
N2 C7 H7A 118.1 . .
C8 C7 H7A 118.1 . .
O4 C12 O3 126.3(4) . .
O4 C12 C9 118.4(4) . .
O3 C12 C9 115.3(4) . .
N5 C29 C28 123.3(4) . .
N5 C29 H29A 118.3 . .
C28 C29 H29A 118.3 . .
N4 C19 C20 123.4(4) . .
N4 C19 H19A 118.3 . .
C20 C19 H19A 118.3 . .
C7 C8 C9 118.5(4) . .
C7 C8 H8A 120.7 . .
C9 C8 H8A 120.7 . .
N5 C25 C26 124.1(4) . .
N5 C25 H25A 117.9 . .
C26 C25 H25A 117.9 . .
C29 C28 C27 119.2(4) . .
C29 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
N4 C23 C22 123.2(4) . .
N4 C23 H23A 118.4 . .
C22 C23 H23A 118.4 . .
C12 O3 Ni1 130.5(3) . 4_666
C24 O7 Sm 139.5(3) . 3_366
C18 O5 Sm 144.7(3) . 3_367
C13 N3 C17 117.1(4) . .
C13 N3 Ni2 122.6(3) . .
C17 N3 Ni2 120.0(3) . .
O5 C18 O6 125.8(4) . .
O5 C18 C15 117.9(4) . .
O6 C18 C15 116.3(4) . .
C15 C14 C13 120.0(4) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N3 C17 C16 123.3(5) . .
N3 C17 H17A 118.3 . .
C16 C17 H17A 118.3 . .
N3 C13 C14 123.0(4) . .
N3 C13 H13A 118.5 . .
C14 C13 H13A 118.5 . .
C17 C16 C15 119.3(4) . .
C17 C16 H16A 120.4 . .
C15 C16 H16A 120.4 . .
C18 O6 Sm 141.2(3) . 1_656
C14 C15 C16 117.3(4) . .
C14 C15 C18 122.3(4) . .
C16 C15 C18 120.4(4) . .
C1 N1 C5 116.1(4) . .
C1 N1 Ni1 120.9(3) . 4_466
C5 N1 Ni1 123.1(3) . 4_466
N1 C1 C2 123.6(4) . .
N1 C1 H1B 118.2 . .
C2 C1 H1B 118.2 . .
N1 C5 C4 124.0(4) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C6 O1 Sm 101.6(2) . .
C4 C3 C2 117.6(4) . .
C4 C3 C6 122.3(4) . .
C2 C3 C6 120.1(4) . .
O1 C6 O2 122.3(4) . .
O1 C6 C3 118.4(4) . .
O2 C6 C3 119.3(4) . .
O1 C6 Sm 54.0(2) . .
O2 C6 Sm 69.8(2) . .
C3 C6 Sm 164.0(3) . .
C1 C2 C3 119.8(4) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C3 C4 C5 118.9(4) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 O2 Sm 85.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O6 2.356(3) 1_454
Sm O8 2.364(3) .
Sm O5 2.383(3) 3_367
Sm O7 2.432(3) 3_366
Sm O10 2.435(3) .
Sm O1 2.452(3) .
Sm O1W 2.551(3) .
Sm O9 2.774(3) .
Sm O2 2.799(3) .
Sm C30 2.940(4) .
Sm C6 2.971(4) .
Ni1 O3 2.043(3) 4_565
Ni1 N2 2.096(3) .
Ni1 O3W 2.109(3) .
Ni1 N1 2.119(3) 4_765
Ni1 N5 2.134(3) .
Ni1 O2W 2.141(3) .
Ni2 N4 2.079(3) .
Ni2 N8 2.082(4) 3_467
Ni2 N6 2.098(4) .
Ni2 N9 2.103(4) .
Ni2 N3 2.128(3) .
Ni2 N9 2.153(4) 3_367
O8 C24 1.254(5) .
N9 N10 1.197(5) .
N9 Ni2 2.153(4) 3_367
N5 C25 1.339(5) .
N5 C29 1.346(5) .
O10 C30 1.259(5) .
N2 C7 1.340(5) .
N2 C11 1.351(5) .
O9 C30 1.260(5) .
N7 N8 1.172(5) .
N7 N6 1.175(5) .
N10 N11 1.156(6) .
N4 C19 1.329(5) .
N4 C23 1.346(6) .
O4 C12 1.241(5) .
C9 C10 1.376(6) .
C9 C8 1.390(6) .
C9 C12 1.521(5) .
C24 O7 1.259(5) .
C24 C21 1.492(5) .
C30 C27 1.507(5) .
C10 C11 1.379(5) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
N8 Ni2 2.082(4) 3_467
C21 C20 1.381(6) .
C21 C22 1.390(6) .
C27 C26 1.385(6) .
C27 C28 1.392(6) .
C26 C25 1.366(6) .
C26 H26A 0.9300 .
C22 C23 1.368(5) .
C22 H22A 0.9300 .
C20 C19 1.374(5) .
C20 H20A 0.9300 .
C7 C8 1.380(5) .
C7 H7A 0.9300 .
C12 O3 1.264(5) .
C29 C28 1.376(6) .
C29 H29A 0.9300 .
C19 H19A 0.9300 .
C8 H8A 0.9300 .
C25 H25A 0.9300 .
C28 H28A 0.9300 .
C23 H23A 0.9300 .
O3 Ni1 2.043(3) 4_666
O7 Sm 2.432(3) 3_366
O5 C18 1.243(5) .
O5 Sm 2.383(3) 3_367
N3 C13 1.336(6) .
N3 C17 1.341(6) .
C18 O6 1.260(5) .
C18 C15 1.514(5) .
C14 C15 1.378(6) .
C14 C13 1.378(5) .
C14 H14A 0.9300 .
C17 C16 1.375(6) .
C17 H17A 0.9300 .
C13 H13A 0.9300 .
C16 C15 1.393(6) .
C16 H16A 0.9300 .
O6 Sm 2.356(3) 1_656
N1 C1 1.335(5) .
N1 C5 1.338(5) .
N1 Ni1 2.119(3) 4_466
C1 C2 1.377(6) .
C1 H1B 0.9300 .
C5 C4 1.388(6) .
C5 H5A 0.9300 .
O1 C6 1.257(5) .
C3 C4 1.376(6) .
C3 C2 1.380(6) .
C3 C6 1.512(5) .
C6 O2 1.268(5) .
C2 H2A 0.9300 .
C4 H4A 0.9300 .
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 Sm O8 C24 0.3(5) 1_454 .
O5 Sm O8 C24 -81.8(4) 3_367 .
O7 Sm O8 C24 60.0(4) 3_366 .
O10 Sm O8 C24 135.0(4) . .
O1 Sm O8 C24 -138.8(4) . .
O1W Sm O8 C24 -9.6(4) . .
O9 Sm O8 C24 117.3(4) . .
O2 Sm O8 C24 -151.4(4) . .
C30 Sm O8 C24 123.5(4) . .
C6 Sm O8 C24 -142.6(4) . .
N4 Ni2 N9 N10 127.1(4) . .
N8 Ni2 N9 N10 -147.0(6) 3_467 .
N6 Ni2 N9 N10 43.5(4) . .
N3 Ni2 N9 N10 -45.2(4) . .
N9 Ni2 N9 N10 -142.1(4) 3_367 .
N4 Ni2 N9 Ni2 -90.89(15) . 3_367
N8 Ni2 N9 Ni2 -5.0(7) 3_467 3_367
N6 Ni2 N9 Ni2 -174.41(14) . 3_367
N3 Ni2 N9 Ni2 96.85(15) . 3_367
N9 Ni2 N9 Ni2 0.0 3_367 3_367
O3 Ni1 N5 C25 149.5(3) 4_565 .
N2 Ni1 N5 C25 -28.0(4) . .
O3W Ni1 N5 C25 -118.9(3) . .
N1 Ni1 N5 C25 140(3) 4_765 .
O2W Ni1 N5 C25 62.7(3) . .
O3 Ni1 N5 C29 -32.1(3) 4_565 .
N2 Ni1 N5 C29 150.5(3) . .
O3W Ni1 N5 C29 59.5(3) . .
N1 Ni1 N5 C29 -41(3) 4_765 .
O2W Ni1 N5 C29 -118.8(3) . .
O6 Sm O10 C30 4.0(3) 1_454 .
O8 Sm O10 C30 -152.2(3) . .
O5 Sm O10 C30 145.6(2) 3_367 .
O7 Sm O10 C30 -70.7(3) 3_366 .
O1 Sm O10 C30 80.9(3) . .
O1W Sm O10 C30 -98.6(3) . .
O9 Sm O10 C30 8.6(2) . .
O2 Sm O10 C30 125.5(3) . .
C6 Sm O10 C30 103.8(3) . .
O3 Ni1 N2 C7 9(2) 4_565 .
O3W Ni1 N2 C7 -136.9(3) . .
N1 Ni1 N2 C7 -46.6(3) 4_765 .
N5 Ni1 N2 C7 132.8(3) . .
O2W Ni1 N2 C7 42.5(3) . .
O3 Ni1 N2 C11 -172(2) 4_565 .
O3W Ni1 N2 C11 41.3(3) . .
N1 Ni1 N2 C11 131.6(3) 4_765 .
N5 Ni1 N2 C11 -49.0(3) . .
O2W Ni1 N2 C11 -139.3(3) . .
O6 Sm O9 C30 167.5(3) 1_454 .
O8 Sm O9 C30 14.6(3) . .
O5 Sm O9 C30 -127.0(2) 3_367 .
O7 Sm O9 C30 75.2(2) 3_366 .
O10 Sm O9 C30 -8.5(2) . .
O1 Sm O9 C30 -113.3(2) . .
O1W Sm O9 C30 113.5(2) . .
O2 Sm O9 C30 -67.1(2) . .
C6 Sm O9 C30 -91.6(2) . .
Ni2 N9 N10 N11 -108(38) . .
Ni2 N9 N10 N11 118(38) 3_367 .
N8 Ni2 N4 C19 -22.5(3) 3_467 .
N6 Ni2 N4 C19 -121.8(4) . .
N9 Ni2 N4 C19 145.1(3) . .
N3 Ni2 N4 C19 -96.0(10) . .
N9 Ni2 N4 C19 65.3(3) 3_367 .
N8 Ni2 N4 C23 157.4(4) 3_467 .
N6 Ni2 N4 C23 58.0(3) . .
N9 Ni2 N4 C23 -35.1(3) . .
N3 Ni2 N4 C23 83.8(10) . .
N9 Ni2 N4 C23 -114.9(3) 3_367 .
N8 N7 N6 Ni2 159(8) . .
N4 Ni2 N6 N7 114.9(4) . .
N8 Ni2 N6 N7 27.1(4) 3_467 .
N9 Ni2 N6 N7 -155.2(3) . .
N3 Ni2 N6 N7 -61.3(4) . .
N9 Ni2 N6 N7 167.2(7) 3_367 .
Sm O8 C24 O7 -26.8(7) . .
Sm O8 C24 C21 149.8(3) . .
Sm O10 C30 O9 -17.3(5) . .
Sm O10 C30 C27 161.7(3) . .
Sm O9 C30 O10 14.9(4) . .
Sm O9 C30 C27 -164.0(4) . .
O6 Sm C30 O10 -176.5(3) 1_454 .
O8 Sm C30 O10 27.6(3) . .
O5 Sm C30 O10 -63.4(4) 3_367 .
O7 Sm C30 O10 100.4(3) 3_366 .
O1 Sm C30 O10 -100.0(3) . .
O1W Sm C30 O10 106.8(3) . .
O9 Sm C30 O10 -164.5(4) . .
O2 Sm C30 O10 -50.8(2) . .
C6 Sm C30 O10 -75.6(3) . .
O6 Sm C30 O9 -12.0(2) 1_454 .
O8 Sm C30 O9 -167.9(2) . .
O5 Sm C30 O9 101.1(3) 3_367 .
O7 Sm C30 O9 -95.0(2) 3_366 .
O10 Sm C30 O9 164.5(4) . .
O1 Sm C30 O9 64.6(2) . .
O1W Sm C30 O9 -88.7(3) . .
O2 Sm C30 O9 113.8(2) . .
C6 Sm C30 O9 89.0(2) . .
O6 Sm C30 C27 117.0(9) 1_454 .
O8 Sm C30 C27 -38.9(9) . .
O5 Sm C30 C27 -129.9(9) 3_367 .
O7 Sm C30 C27 34.0(9) 3_366 .
O10 Sm C30 C27 -66.5(9) . .
O1 Sm C30 C27 -166.5(9) . .
O1W Sm C30 C27 40.3(10) . .
O9 Sm C30 C27 129.0(10) . .
O2 Sm C30 C27 -117.3(9) . .
C6 Sm C30 C27 -142.0(9) . .
C8 C9 C10 C11 0.3(6) . .
C12 C9 C10 C11 -178.6(4) . .
C7 N2 C11 C10 0.9(6) . .
Ni1 N2 C11 C10 -177.4(3) . .
C9 C10 C11 N2 -0.8(6) . .
N6 N7 N8 Ni2 165(8) . 3_467
O8 C24 C21 C20 -169.3(4) . .
O7 C24 C21 C20 7.6(6) . .
O8 C24 C21 C22 6.0(6) . .
O7 C24 C21 C22 -177.2(4) . .
O10 C30 C27 C26 37.1(6) . .
O9 C30 C27 C26 -143.9(4) . .
Sm C30 C27 C26 94.0(10) . .
O10 C30 C27 C28 -139.8(4) . .
O9 C30 C27 C28 39.2(6) . .
Sm C30 C27 C28 -82.9(10) . .
C28 C27 C26 C25 0.4(7) . .
C30 C27 C26 C25 -176.6(4) . .
C20 C21 C22 C23 3.9(6) . .
C24 C21 C22 C23 -171.4(4) . .
C22 C21 C20 C19 -5.2(6) . .
C24 C21 C20 C19 170.1(4) . .
C11 N2 C7 C8 -0.6(6) . .
Ni1 N2 C7 C8 177.6(3) . .
C10 C9 C12 O4 -166.8(4) . .
C8 C9 C12 O4 14.3(6) . .
C10 C9 C12 O3 12.7(6) . .
C8 C9 C12 O3 -166.2(4) . .
C25 N5 C29 C28 -0.7(7) . .
Ni1 N5 C29 C28 -179.2(4) . .
C23 N4 C19 C20 4.0(7) . .
Ni2 N4 C19 C20 -176.2(3) . .
C21 C20 C19 N4 1.3(7) . .
N2 C7 C8 C9 0.2(7) . .
C10 C9 C8 C7 -0.1(6) . .
C12 C9 C8 C7 178.9(4) . .
C29 N5 C25 C26 -2.4(7) . .
Ni1 N5 C25 C26 176.1(3) . .
C27 C26 C25 N5 2.6(7) . .
N5 C29 C28 C27 3.6(7) . .
C26 C27 C28 C29 -3.3(7) . .
C30 C27 C28 C29 173.7(4) . .
C19 N4 C23 C22 -5.5(7) . .
Ni2 N4 C23 C22 174.7(4) . .
C21 C22 C23 N4 1.5(7) . .
O4 C12 O3 Ni1 9.4(7) . 4_666
C9 C12 O3 Ni1 -170.0(2) . 4_666
O8 C24 O7 Sm -93.9(5) . 3_366
C21 C24 O7 Sm 89.5(5) . 3_366
N4 Ni2 N3 C13 -56.6(11) . .
N8 Ni2 N3 C13 -130.2(4) 3_467 .
N6 Ni2 N3 C13 -30.9(4) . .
N9 Ni2 N3 C13 62.1(4) . .
N9 Ni2 N3 C13 142.2(4) 3_367 .
N4 Ni2 N3 C17 117.2(10) . .
N8 Ni2 N3 C17 43.6(4) 3_467 .
N6 Ni2 N3 C17 142.8(4) . .
N9 Ni2 N3 C17 -124.1(4) . .
N9 Ni2 N3 C17 -44.0(4) 3_367 .
Sm O5 C18 O6 -74.8(6) 3_367 .
Sm O5 C18 C15 105.3(5) 3_367 .
C13 N3 C17 C16 -0.6(7) . .
Ni2 N3 C17 C16 -174.7(4) . .
C17 N3 C13 C14 -0.4(7) . .
Ni2 N3 C13 C14 173.6(3) . .
C15 C14 C13 N3 0.9(7) . .
N3 C17 C16 C15 0.9(8) . .
O5 C18 O6 Sm -17.6(7) . 1_656
C15 C18 O6 Sm 162.4(3) . 1_656
C13 C14 C15 C16 -0.6(6) . .
C13 C14 C15 C18 179.9(4) . .
C17 C16 C15 C14 -0.3(7) . .
C17 C16 C15 C18 179.2(4) . .
O5 C18 C15 C14 -160.5(4) . .
O6 C18 C15 C14 19.6(6) . .
O5 C18 C15 C16 20.0(6) . .
O6 C18 C15 C16 -159.9(4) . .
C5 N1 C1 C2 -0.2(7) . .
Ni1 N1 C1 C2 179.4(3) 4_466 .
C1 N1 C5 C4 1.1(7) . .
Ni1 N1 C5 C4 -178.5(4) 4_466 .
O6 Sm O1 C6 -169.7(3) 1_454 .
O8 Sm O1 C6 -8.8(3) . .
O5 Sm O1 C6 -70.6(3) 3_367 .
O7 Sm O1 C6 132.8(3) 3_366 .
O10 Sm O1 C6 69.3(3) . .
O1W Sm O1 C6 -111.1(3) . .
O9 Sm O1 C6 116.9(3) . .
O2 Sm O1 C6 7.6(2) . .
C30 Sm O1 C6 93.9(3) . .
Sm O1 C6 O2 -15.3(5) . .
Sm O1 C6 C3 163.4(3) . .
C4 C3 C6 O1 153.9(4) . .
C2 C3 C6 O1 -25.6(6) . .
C4 C3 C6 O2 -27.5(6) . .
C2 C3 C6 O2 153.0(4) . .
C4 C3 C6 Sm -149.0(8) . .
C2 C3 C6 Sm 31.5(12) . .
O6 Sm C6 O1 10.2(3) 1_454 .
O8 Sm C6 O1 172.8(2) . .
O5 Sm C6 O1 99.2(3) 3_367 .
O7 Sm C6 O1 -96.3(3) 3_366 .
O10 Sm C6 O1 -110.6(3) . .
O1W Sm C6 O1 91.2(3) . .
O9 Sm C6 O1 -61.2(3) . .
O2 Sm C6 O1 -166.3(4) . .
C30 Sm C6 O1 -86.5(3) . .
O6 Sm C6 O2 176.5(2) 1_454 .
O8 Sm C6 O2 -20.9(2) . .
O5 Sm C6 O2 -94.5(2) 3_367 .
O7 Sm C6 O2 70.0(4) 3_366 .
O10 Sm C6 O2 55.7(2) . .
O1 Sm C6 O2 166.3(4) . .
O1W Sm C6 O2 -102.5(2) . .
O9 Sm C6 O2 105.1(2) . .
C30 Sm C6 O2 79.8(2) . .
O6 Sm C6 C3 -55.9(10) 1_454 .
O8 Sm C6 C3 106.8(10) . .
O5 Sm C6 C3 33.2(10) 3_367 .
O7 Sm C6 C3 -162.3(9) 3_366 .
O10 Sm C6 C3 -176.6(10) . .
O1 Sm C6 C3 -66.1(10) . .
O1W Sm C6 C3 25.2(11) . .
O9 Sm C6 C3 -127.2(10) . .
O2 Sm C6 C3 127.7(11) . .
C30 Sm C6 C3 -152.5(10) . .
N1 C1 C2 C3 -1.5(7) . .
C4 C3 C2 C1 2.3(7) . .
C6 C3 C2 C1 -178.2(4) . .
C2 C3 C4 C5 -1.5(7) . .
C6 C3 C4 C5 179.0(4) . .
N1 C5 C4 C3 -0.3(7) . .
O1 C6 O2 Sm 13.1(4) . .
C3 C6 O2 Sm -165.5(4) . .
O6 Sm O2 C6 -4.3(3) 1_454 .
O8 Sm O2 C6 159.3(2) . .
O5 Sm O2 C6 74.4(2) 3_367 .
O7 Sm O2 C6 -145.3(2) 3_366 .
O10 Sm O2 C6 -119.9(2) . .
O1 Sm O2 C6 -7.4(2) . .
O1W Sm O2 C6 102.7(2) . .
O9 Sm O2 C6 -76.7(2) . .
C30 Sm O2 C6 -99.9(2) . .
