#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:53:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179602 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506674.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_4506674
loop_
_publ_author_name
'Cai, Song-Liang'
'Zheng, Sheng-Run'
'Wen, Zhen-Zhen'
'Fan, Jun'
'Wang, Ning'
'Zhang, Wei-Guang'
_publ_section_title
;
 Two Types of New Three-Dimensional d--f Heterometallic Coordination
 Polymers Based on 2-(Pyridin-3-yl)-1H-Imidazole-4,5-Dicarboxylate and
 Oxalate Ligands: Syntheses, Structures, Luminescence, and Magnetic
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4441
_journal_paper_doi               10.1021/cg300613t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H18 Co N6 O20 Sm2, 4(H2 O)'
_chemical_formula_sum            'C24 H26 Co N6 O24 Sm2'
_chemical_formula_weight         1142.14
_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                91.9710(10)
_cell_angle_beta                 110.1040(10)
_cell_angle_gamma                102.5550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5614(12)
_cell_length_b                   12.7686(15)
_cell_length_c                   14.1557(16)
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.34
_cell_volume                     1737.3(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8871
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0422
_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)+(0.0325P)²+12.6788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4760
_reflns_number_total             6133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300613t_si_001.cif
_cod_data_source_block           Sm-Co
_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               4506674
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 0.95889(4) 0.74777(3) 0.46747(3) 0.01623(12) Uani 1 1 d .
Sm2 Sm 0.59010(4) 0.75080(3) 0.52506(3) 0.01705(12) Uani 1 1 d .
Co1 Co 0.78536(12) 0.77453(10) 0.99689(8) 0.0267(3) Uani 1 1 d .
O2 O 0.8185(5) 0.7168(4) 0.5880(4) 0.0220(13) Uani 1 1 d .
O7 O 0.7255(6) 0.7734(4) 1.4038(4) 0.0219(12) Uani 1 1 d .
O8 O 0.5185(6) 0.8048(5) 1.3498(4) 0.0324(15) Uani 1 1 d .
O14 O 0.4443(6) 0.4165(4) 0.5800(4) 0.0245(13) Uani 1 1 d .
O16 O 1.0314(6) 1.0836(4) 0.6099(4) 0.0254(13) Uani 1 1 d .
O6 O 0.8770(6) 0.7010(5) 1.2884(4) 0.0251(13) Uani 1 1 d .
O15 O 1.0006(6) 0.9050(4) 0.5851(4) 0.0263(13) Uani 1 1 d .
O1 O 1.0267(6) 0.6858(5) 0.6425(4) 0.0258(13) Uani 1 1 d .
N5 N 0.5191(7) 0.8359(6) 1.1629(5) 0.0236(16) Uani 1 1 d .
H5 H 0.4536 0.8561 1.1756 0.028 Uiso 1 1 calc R
N2 N 1.0256(7) 0.6660(6) 0.8354(5) 0.0262(16) Uani 1 1 d .
H2 H 1.0837 0.6345 0.8236 0.031 Uiso 1 1 calc R
O13 O 0.5591(6) 0.5909(4) 0.6104(4) 0.0274(14) Uani 1 1 d .
C1 C 0.9210(9) 0.7011(6) 0.6581(6) 0.0203(18) Uani 1 1 d .
C3 C 0.8585(9) 0.7469(7) 0.8168(6) 0.0239(19) Uani 1 1 d .
O3 O 0.6814(6) 0.8149(5) 0.6984(4) 0.0277(14) Uani 1 1 d .
C14 C 0.6241(8) 0.7932(6) 1.3336(6) 0.0196(18) Uani 1 1 d .
C4 C 0.7413(8) 0.8023(6) 0.7884(6) 0.0202(17) Uani 1 1 d .
O4 O 0.7112(6) 0.8368(5) 0.8606(4) 0.0328(15) Uani 1 1 d .
C12 C 0.7028(9) 0.7777(7) 1.1765(6) 0.0232(18) Uani 1 1 d .
O5 O 0.8662(6) 0.7133(5) 1.1303(4) 0.0322(15) Uani 1 1 d .
C13 C 0.6251(8) 0.8021(7) 1.2311(6) 0.0227(18) Uani 1 1 d .
C23 C 0.5015(8) 0.5024(7) 0.5558(6) 0.0204(18) Uani 1 1 d .
C2 C 0.9256(9) 0.7047(7) 0.7639(6) 0.0221(18) Uani 1 1 d .
C11 C 0.8249(8) 0.7292(6) 1.2022(6) 0.0204(17) Uani 1 1 d .
C6 C 1.1069(9) 0.6554(7) 1.0209(6) 0.029(2) Uani 1 1 d .
C18 C 0.2356(8) 0.9350(6) 0.9094(5) 0.0175(17) Uani 1 1 d .
H18 H 0.1721 0.9709 0.9185 0.021 Uiso 1 1 calc R
C10 C 1.1363(10) 0.7138(8) 1.1142(6) 0.035(2) Uani 1 1 d .
H10 H 1.1017 0.7744 1.1168 0.042 Uiso 1 1 calc R
N3 N 1.2165(11) 0.6821(10) 1.2027(7) 0.069(3) Uani 1 1 d .
C15 C 0.5345(9) 0.8322(7) 1.0717(6) 0.0234(19) Uani 1 1 d .
N4 N 0.6449(7) 0.7973(6) 1.0773(5) 0.0235(16) Uani 1 1 d .
N1 N 0.9165(7) 0.7357(6) 0.9186(5) 0.0248(16) Uani 1 1 d .
C5 C 1.0167(9) 0.6862(7) 0.9264(6) 0.029(2) Uani 1 1 d .
C16 C 0.4287(9) 0.8570(7) 0.9809(6) 0.0261(19) Uani 1 1 d .
C8 C 1.2402(9) 0.5356(7) 1.1053(7) 0.031(2) Uani 1 1 d .
H8 H 1.2742 0.4746 1.1027 0.037 Uiso 1 1 calc R
N6 N 0.3226(11) 0.8520(9) 0.8002(7) 0.069(3) Uani 1 1 d .
C17 C 0.3315(10) 0.9107(8) 0.9884(7) 0.035(2) Uani 1 1 d .
H17 H 0.3336 0.9310 1.0527 0.042 Uiso 1 1 calc R
C19 C 0.2317(10) 0.9074(8) 0.8178(8) 0.043(3) Uani 1 1 d .
H19 H 0.1653 0.9257 0.7626 0.052 Uiso 1 1 calc R
C7 C 1.1635(10) 0.5688(8) 1.0204(7) 0.040(2) Uani 1 1 d .
H7 H 1.1481 0.5314 0.9584 0.048 Uiso 1 1 calc R
C20 C 0.4235(10) 0.8286(9) 0.8840(7) 0.040(2) Uani 1 1 d .
H20 H 0.4879 0.7937 0.8751 0.048 Uiso 1 1 calc R
C9 C 1.2662(12) 0.5917(9) 1.1926(8) 0.052(3) Uani 1 1 d .
H9 H 1.3213 0.5694 1.2512 0.062 Uiso 1 1 calc R
O10 O 0.1233(6) 0.6392(5) 0.4614(4) 0.0286(14) Uani 1 1 d .
O11 O 0.4200(6) 0.8505(5) 0.5361(5) 0.0349(15) Uani 1 1 d .
O12 O 0.2024(6) 0.8512(5) 0.5170(5) 0.0379(16) Uani 1 1 d .
C21 C 0.2492(8) 0.6853(7) 0.4763(6) 0.0208(18) Uani 1 1 d .
C22 C 0.2948(9) 0.8058(7) 0.5137(6) 0.0242(19) Uani 1 1 d .
O9 O 0.3375(6) 0.6432(5) 0.4646(5) 0.0325(15) Uani 1 1 d .
C24 C 1.0105(8) 0.9968(7) 0.5565(5) 0.0186(17) Uani 1 1 d .
O1W O 0.8310(6) 0.5543(4) 0.4374(4) 0.0301(14) Uani 1 1 d .
H1WA H 0.7520 0.5626 0.4342 0.036 Uiso 1 1 d R
H1WB H 0.8391 0.4942 0.4597 0.036 Uiso 1 1 d R
O2W O 0.6896(7) 0.9464(5) 0.5425(5) 0.0466(18) Uani 1 1 d .
H2WA H 0.7703 0.9398 0.5774 0.056 Uiso 1 1 d R
H2WB H 0.6992 0.9985 0.5077 0.056 Uiso 1 1 d R
O3W O 0.9185(6) 0.9330(5) 1.0568(4) 0.0357(15) Uani 1 1 d .
H3WA H 0.9430 0.9916 1.0383 0.043 Uiso 1 1 d R
H3WB H 0.9866 0.9214 1.1009 0.043 Uiso 1 1 d R
O4W O 0.6493(7) 0.6256(5) 0.9298(5) 0.0473(18) Uani 1 1 d .
H4WA H 0.6152 0.5848 0.9658 0.057 Uiso 1 1 d R
H4WB H 0.5862 0.6197 0.8718 0.057 Uiso 1 1 d R
O5W O 0.8381(9) 0.4727(7) 0.2309(6) 0.061(2) Uani 1 1 d .
H5WA H 0.8936 0.4493 0.2798 0.074 Uiso 1 1 d R
H5WB H 0.8860 0.5255 0.2133 0.20(11) Uiso 1 1 d R
O6W O 0.3889(8) -0.0251(6) 0.2411(6) 0.064(2) Uani 1 1 d .
H6WA H 0.3572 0.0159 0.1977 0.077 Uiso 1 1 d R
H6WB H 0.4165 0.0101 0.2996 0.077 Uiso 1 1 d R
O7W O 0.1076(9) 0.9372(7) 0.2562(6) 0.081(3) Uani 1 1 d .
H7WA H 0.1876 0.9402 0.2539 0.098 Uiso 1 1 d R
H7WB H 0.0724 0.9812 0.2177 0.098 Uiso 1 1 d R
O8W O 0.4221(12) 0.6157(10) 0.7466(9) 0.123(4) Uani 1 1 d .
H8WA H 0.4301 0.6018 0.6900 0.147 Uiso 1 1 d R
H8WB H 0.3833 0.6680 0.7418 0.147 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'
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'
Co Co 0.3494 0.9721 '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 74.33(18) 1_554 1_554
O6 Sm1 O15 137.68(18) 1_554 .
O7 Sm1 O15 83.09(19) 1_554 .
O6 Sm1 O16 72.58(18) 1_554 2_776
O7 Sm1 O16 72.60(19) 1_554 2_776
O15 Sm1 O16 66.62(17) . 2_776
O6 Sm1 O12 106.1(2) 1_554 1_655
O7 Sm1 O12 140.45(19) 1_554 1_655
O15 Sm1 O12 70.4(2) . 1_655
O16 Sm1 O12 70.1(2) 2_776 1_655
O6 Sm1 O10 81.49(19) 1_554 1_655
O7 Sm1 O10 148.82(19) 1_554 1_655
O15 Sm1 O10 128.0(2) . 1_655
O16 Sm1 O10 118.56(19) 2_776 1_655
O12 Sm1 O10 65.24(19) 1_655 1_655
O6 Sm1 O1W 74.83(19) 1_554 .
O7 Sm1 O1W 82.10(19) 1_554 .
O15 Sm1 O1W 137.24(18) . .
O16 Sm1 O1W 142.95(19) 2_776 .
O12 Sm1 O1W 137.03(19) 1_655 .
O10 Sm1 O1W 72.67(19) 1_655 .
O6 Sm1 O1 148.10(18) 1_554 .
O7 Sm1 O1 113.67(17) 1_554 .
O15 Sm1 O1 73.91(17) . .
O16 Sm1 O1 139.07(18) 2_776 .
O12 Sm1 O1 87.1(2) 1_655 .
O10 Sm1 O1 78.00(18) 1_655 .
O1W Sm1 O1 75.88(19) . .
O6 Sm1 O2 128.31(18) 1_554 .
O7 Sm1 O2 63.23(16) 1_554 .
O15 Sm1 O2 65.98(18) . .
O16 Sm1 O2 117.31(18) 2_776 .
O12 Sm1 O2 125.3(2) 1_655 .
O10 Sm1 O2 122.46(18) 1_655 .
O1W Sm1 O2 71.52(18) . .
O1 Sm1 O2 50.50(17) . .
O3 Sm2 O2 74.64(19) . .
O3 Sm2 O13 74.97(19) . .
O2 Sm2 O13 76.23(19) . .
O3 Sm2 O14 137.22(18) . 2_666
O2 Sm2 O14 78.24(19) . 2_666
O13 Sm2 O14 66.78(18) . 2_666
O3 Sm2 O2W 72.2(2) . .
O2 Sm2 O2W 91.4(2) . .
O13 Sm2 O2W 146.9(2) . .
O14 Sm2 O2W 141.22(19) 2_666 .
O3 Sm2 O11 79.0(2) . .
O2 Sm2 O11 151.37(19) . .
O13 Sm2 O11 107.6(2) . .
O14 Sm2 O11 129.9(2) 2_666 .
O2W Sm2 O11 69.8(2) . .
O3 Sm2 O8 144.7(2) . 1_554
O2 Sm2 O8 114.87(18) . 1_554
O13 Sm2 O8 139.4(2) . 1_554
O14 Sm2 O8 77.23(19) 2_666 1_554
O2W Sm2 O8 73.6(2) . 1_554
O11 Sm2 O8 81.2(2) . 1_554
O3 Sm2 O9 113.2(2) . .
O2 Sm2 O9 138.19(19) . .
O13 Sm2 O9 67.44(19) . .
O14 Sm2 O9 69.08(19) 2_666 .
O2W Sm2 O9 130.4(2) . .
O11 Sm2 O9 63.76(18) . .
O8 Sm2 O9 83.0(2) 1_554 .
O3 Sm2 O7 125.71(19) . 1_554
O2 Sm2 O7 63.86(16) . 1_554
O13 Sm2 O7 122.96(18) . 1_554
O14 Sm2 O7 66.49(17) 2_666 1_554
O2W Sm2 O7 75.33(19) . 1_554
O11 Sm2 O7 127.09(19) . 1_554
O8 Sm2 O7 51.01(17) 1_554 1_554
O9 Sm2 O7 120.99(18) . 1_554
O3 Sm2 C14 142.5(2) . 1_554
O2 Sm2 C14 89.61(19) . 1_554
O13 Sm2 C14 134.7(2) . 1_554
O14 Sm2 C14 68.3(2) 2_666 1_554
O2W Sm2 C14 74.4(2) . 1_554
O11 Sm2 C14 104.9(2) . 1_554
O8 Sm2 C14 25.33(19) 1_554 1_554
O9 Sm2 C14 101.3(2) . 1_554
O7 Sm2 C14 25.78(19) 1_554 1_554
O5 Co1 O4 177.6(2) . .
O5 Co1 O4W 91.5(3) . .
O4 Co1 O4W 89.2(3) . .
O5 Co1 O3W 92.4(3) . .
O4 Co1 O3W 86.9(2) . .
O4W Co1 O3W 176.0(3) . .
O5 Co1 N1 100.0(2) . .
O4 Co1 N1 77.8(2) . .
O4W Co1 N1 87.0(3) . .
O3W Co1 N1 92.8(3) . .
O5 Co1 N4 77.4(2) . .
O4 Co1 N4 105.0(2) . .
O4W Co1 N4 88.3(3) . .
O3W Co1 N4 92.1(2) . .
N1 Co1 N4 174.5(3) . .
C1 O2 Sm2 151.7(5) . .
C1 O2 Sm1 91.7(5) . .
Sm2 O2 Sm1 115.87(19) . .
C14 O7 Sm1 151.0(5) . 1_556
C14 O7 Sm2 92.1(5) . 1_556
Sm1 O7 Sm2 116.92(19) 1_556 1_556
C14 O8 Sm2 95.8(4) . 1_556
C23 O14 Sm2 117.0(5) . 2_666
C24 O16 Sm1 119.2(5) . 2_776
C11 O6 Sm1 147.1(5) . 1_556
C24 O15 Sm1 120.4(5) . .
C1 O1 Sm1 94.6(4) . .
C15 N5 C13 108.6(7) . .
C15 N5 H5 125.7 . .
C13 N5 H5 125.7 . .
C5 N2 C2 108.3(7) . .
C5 N2 H2 125.8 . .
C2 N2 H2 125.8 . .
C23 O13 Sm2 117.1(5) . .
O2 C1 O1 121.6(7) . .
O2 C1 C2 121.1(7) . .
O1 C1 C2 117.2(7) . .
C2 C3 N1 109.9(7) . .
C2 C3 C4 134.1(7) . .
N1 C3 C4 116.0(7) . .
C4 O3 Sm2 150.5(5) . .
O8 C14 O7 120.6(7) . .
O8 C14 C13 117.7(7) . .
O7 C14 C13 121.7(7) . .
O8 C14 Sm2 58.9(4) . 1_556
O7 C14 Sm2 62.1(4) . 1_556
C13 C14 Sm2 172.3(6) . 1_556
O3 C4 O4 123.2(8) . .
O3 C4 C3 120.7(7) . .
O4 C4 C3 116.1(7) . .
C4 O4 Co1 116.7(5) . .
C13 C12 N4 109.8(7) . .
C13 C12 C11 132.9(7) . .
N4 C12 C11 117.2(7) . .
C11 O5 Co1 119.6(5) . .
N5 C13 C12 104.9(7) . .
N5 C13 C14 117.9(7) . .
C12 C13 C14 137.0(7) . .
O13 C23 O14 127.2(7) . .
O13 C23 C23 117.0(9) . 2_666
O14 C23 C23 115.8(9) . 2_666
C3 C2 N2 105.1(7) . .
C3 C2 C1 135.3(7) . .
N2 C2 C1 119.3(7) . .
O6 C11 O5 123.1(7) . .
O6 C11 C12 121.3(7) . .
O5 C11 C12 115.5(7) . .
C7 C6 C10 117.9(8) . .
C7 C6 C5 121.4(8) . .
C10 C6 C5 120.7(8) . .
C19 C18 C17 118.8(8) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N3 C10 C6 120.4(9) . .
N3 C10 H10 119.8 . .
C6 C10 H10 119.8 . .
C10 N3 C9 116.5(10) . .
N4 C15 N5 110.7(7) . .
N4 C15 C16 128.4(7) . .
N5 C15 C16 120.8(7) . .
C15 N4 C12 106.0(7) . .
C15 N4 Co1 145.0(5) . .
C12 N4 Co1 108.5(5) . .
C5 N1 C3 105.8(7) . .
C5 N1 Co1 143.0(6) . .
C3 N1 Co1 109.4(5) . .
N1 C5 N2 110.8(7) . .
N1 C5 C6 125.5(8) . .
N2 C5 C6 123.7(8) . .
C17 C16 C20 116.6(8) . .
C17 C16 C15 121.9(7) . .
C20 C16 C15 121.5(8) . .
C9 C8 C7 118.2(9) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C20 N6 C19 117.4(9) . .
C18 C17 C16 123.9(8) . .
C18 C17 H17 118.0 . .
C16 C17 H17 118.0 . .
C18 C19 N6 122.8(9) . .
C18 C19 H19 118.6 . .
N6 C19 H19 118.6 . .
C8 C7 C6 122.9(9) . .
C8 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
C16 C20 N6 120.4(9) . .
C16 C20 H20 119.8 . .
N6 C20 H20 119.8 . .
C8 C9 N3 124.2(9) . .
C8 C9 H9 117.9 . .
N3 C9 H9 117.9 . .
C21 O10 Sm1 120.2(5) . 1_455
C22 O11 Sm2 122.3(5) . .
C22 O12 Sm1 120.8(5) . 1_455
O9 C21 O10 127.1(8) . .
O9 C21 C22 116.9(7) . .
O10 C21 C22 116.1(7) . .
O11 C22 O12 125.9(8) . .
O11 C22 C21 117.0(7) . .
O12 C22 C21 117.1(7) . .
C21 O9 Sm2 119.6(5) . .
O15 C24 O16 126.2(7) . .
O15 C24 C24 116.8(9) . 2_776
O16 C24 C24 117.0(8) . 2_776
Sm1 O1W H1WA 98.7 . .
Sm1 O1W H1WB 140.9 . .
H1WA O1W H1WB 107.7 . .
Sm2 O2W H2WA 92.0 . .
Sm2 O2W H2WB 142.0 . .
H2WA O2W H2WB 107.7 . .
Co1 O3W H3WA 140.6 . .
Co1 O3W H3WB 103.8 . .
H3WA O3W H3WB 107.7 . .
Co1 O4W H4WA 119.2 . .
Co1 O4W H4WB 120.6 . .
H4WA O4W H4WB 107.7 . .
H5WA O5W H5WB 107.7 . .
H6WA O6W H6WB 107.7 . .
H7WA O7W H7WB 107.7 . .
H8WA O8W H8WB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.386(5) 1_554
Sm1 O7 2.417(5) 1_554
Sm1 O15 2.424(5) .
Sm1 O16 2.447(5) 2_776
Sm1 O12 2.464(6) 1_655
Sm1 O10 2.467(5) 1_655
Sm1 O1W 2.488(6) .
Sm1 O1 2.538(5) .
Sm1 O2 2.607(5) .
Sm2 O3 2.348(5) .
Sm2 O2 2.410(5) .
Sm2 O13 2.426(5) .
Sm2 O14 2.445(5) 2_666
Sm2 O2W 2.458(6) .
Sm2 O11 2.459(6) .
Sm2 O8 2.502(5) 1_554
Sm2 O9 2.549(6) .
Sm2 O7 2.572(5) 1_554
Sm2 C14 2.907(7) 1_554
Co1 O5 2.048(6) .
Co1 O4 2.075(6) .
Co1 O4W 2.082(7) .
Co1 O3W 2.148(6) .
Co1 N1 2.170(7) .
Co1 N4 2.215(7) .
O2 C1 1.252(9) .
O7 C14 1.265(9) .
O7 Sm1 2.417(5) 1_556
O7 Sm2 2.572(5) 1_556
O8 C14 1.250(9) .
O8 Sm2 2.502(5) 1_556
O14 C23 1.251(9) .
O14 Sm2 2.445(5) 2_666
O16 C24 1.253(9) .
O16 Sm1 2.447(5) 2_776
O6 C11 1.255(9) .
O6 Sm1 2.386(5) 1_556
O15 C24 1.248(9) .
O1 C1 1.263(9) .
N5 C15 1.355(10) .
N5 C13 1.366(10) .
N5 H5 0.8600 .
N2 C5 1.343(10) .
N2 C2 1.382(10) .
N2 H2 0.8600 .
O13 C23 1.250(9) .
C1 C2 1.481(10) .
C3 C2 1.362(11) .
C3 N1 1.385(10) .
C3 C4 1.500(11) .
O3 C4 1.246(9) .
C14 C13 1.463(10) .
C14 Sm2 2.907(7) 1_556
C4 O4 1.262(9) .
C12 C13 1.377(11) .
C12 N4 1.382(9) .
C12 C11 1.490(11) .
O5 C11 1.263(9) .
C23 C23 1.569(15) 2_666
C6 C7 1.367(13) .
C6 C10 1.395(12) .
C6 C5 1.475(11) .
C18 C19 1.316(13) .
C18 C17 1.324(11) .
C18 H18 0.9300 .
C10 N3 1.381(12) .
C10 H10 0.9300 .
N3 C9 1.389(15) .
C15 N4 1.315(10) .
C15 C16 1.482(11) .
N1 C5 1.321(11) .
C16 C17 1.382(12) .
C16 C20 1.386(12) .
C8 C9 1.318(14) .
C8 C7 1.341(12) .
C8 H8 0.9300 .
N6 C20 1.388(12) .
N6 C19 1.390(14) .
C17 H17 0.9300 .
C19 H19 0.9300 .
C7 H7 0.9300 .
C20 H20 0.9300 .
C9 H9 0.9300 .
O10 C21 1.272(10) .
O10 Sm1 2.467(5) 1_455
O11 C22 1.244(10) .
O12 C22 1.251(10) .
O12 Sm1 2.464(6) 1_455
C21 O9 1.226(9) .
C21 C22 1.525(11) .
C24 C24 1.544(14) 2_776
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8200 .
O3W H3WB 0.8200 .
O4W H4WA 0.8502 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8499 .
O6W H6WA 0.8500 .
O6W H6WB 0.8500 .
O7W H7WA 0.8500 .
O7W H7WB 0.8501 .
O8W H8WA 0.8501 .
O8W H8WB 0.8500 .
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
O3 Sm2 O2 C1 24.0(11) . .
O13 Sm2 O2 C1 -53.9(11) . .
O14 Sm2 O2 C1 -122.5(11) 2_666 .
O2W Sm2 O2 C1 95.1(11) . .
O11 Sm2 O2 C1 47.8(13) . .
O8 Sm2 O2 C1 167.7(11) 1_554 .
O9 Sm2 O2 C1 -83.8(11) . .
O7 Sm2 O2 C1 168.0(12) 1_554 .
C14 Sm2 O2 C1 169.5(11) 1_554 .
O3 Sm2 O2 Sm1 -141.5(3) . .
O13 Sm2 O2 Sm1 140.6(3) . .
O14 Sm2 O2 Sm1 71.9(2) 2_666 .
O2W Sm2 O2 Sm1 -70.4(3) . .
O11 Sm2 O2 Sm1 -117.7(4) . .
O8 Sm2 O2 Sm1 2.1(3) 1_554 .
O9 Sm2 O2 Sm1 110.6(3) . .
O7 Sm2 O2 Sm1 2.47(19) 1_554 .
C14 Sm2 O2 Sm1 4.0(3) 1_554 .
O6 Sm1 O2 C1 145.8(4) 1_554 .
O7 Sm1 O2 C1 -175.9(5) 1_554 .
O15 Sm1 O2 C1 -81.4(5) . .
O16 Sm1 O2 C1 -125.5(4) 2_776 .
O12 Sm1 O2 C1 -41.4(5) 1_655 .
O10 Sm1 O2 C1 39.6(5) 1_655 .
O1W Sm1 O2 C1 93.8(5) . .
O1 Sm1 O2 C1 7.1(4) . .
O6 Sm1 O2 Sm2 -41.0(3) 1_554 .
O7 Sm1 O2 Sm2 -2.6(2) 1_554 .
O15 Sm1 O2 Sm2 91.8(3) . .
O16 Sm1 O2 Sm2 47.8(3) 2_776 .
O12 Sm1 O2 Sm2 131.9(2) 1_655 .
O10 Sm1 O2 Sm2 -147.2(2) 1_655 .
O1W Sm1 O2 Sm2 -93.0(3) . .
O1 Sm1 O2 Sm2 -179.7(3) . .
O6 Sm1 O15 C24 -17.7(7) 1_554 .
O7 Sm1 O15 C24 -75.2(6) 1_554 .
O16 Sm1 O15 C24 -1.2(5) 2_776 .
O12 Sm1 O15 C24 75.0(6) 1_655 .
O10 Sm1 O15 C24 107.6(6) 1_655 .
O1W Sm1 O15 C24 -145.6(5) . .
O1 Sm1 O15 C24 167.7(6) . .
O2 Sm1 O15 C24 -138.9(6) . .
O6 Sm1 O1 C1 -108.4(5) 1_554 .
O7 Sm1 O1 C1 -9.9(5) 1_554 .
O15 Sm1 O1 C1 64.8(5) . .
O16 Sm1 O1 C1 80.5(5) 2_776 .
O12 Sm1 O1 C1 135.3(5) 1_655 .
O10 Sm1 O1 C1 -159.5(5) 1_655 .
O1W Sm1 O1 C1 -84.6(5) . .
O2 Sm1 O1 C1 -7.1(4) . .
O3 Sm2 O13 C23 179.0(6) . .
O2 Sm2 O13 C23 -103.5(6) . .
O14 Sm2 O13 C23 -20.5(5) 2_666 .
O2W Sm2 O13 C23 -174.1(5) . .
O11 Sm2 O13 C23 106.0(6) . .
O8 Sm2 O13 C23 8.8(7) 1_554 .
O9 Sm2 O13 C23 55.4(5) . .
O7 Sm2 O13 C23 -57.9(6) 1_554 .
C14 Sm2 O13 C23 -28.1(7) 1_554 .
Sm2 O2 C1 O1 180.0(7) . .
Sm1 O2 C1 O1 -13.0(8) . .
Sm2 O2 C1 C2 -2.8(16) . .
Sm1 O2 C1 C2 164.2(7) . .
Sm1 O1 C1 O2 13.4(8) . .
Sm1 O1 C1 C2 -163.9(6) . .
O2 Sm2 O3 C4 -47.9(11) . .
O13 Sm2 O3 C4 31.6(11) . .
O14 Sm2 O3 C4 4.7(13) 2_666 .
O2W Sm2 O3 C4 -144.4(12) . .
O11 Sm2 O3 C4 143.5(11) . .
O8 Sm2 O3 C4 -159.4(10) 1_554 .
O9 Sm2 O3 C4 88.4(11) . .
O7 Sm2 O3 C4 -88.4(11) 1_554 .
C14 Sm2 O3 C4 -116.2(11) 1_554 .
Sm2 O8 C14 O7 -7.3(8) 1_556 .
Sm2 O8 C14 C13 172.1(6) 1_556 .
Sm1 O7 C14 O8 -174.3(7) 1_556 .
Sm2 O7 C14 O8 7.1(8) 1_556 .
Sm1 O7 C14 C13 6.3(16) 1_556 .
Sm2 O7 C14 C13 -172.3(7) 1_556 .
Sm1 O7 C14 Sm2 178.6(11) 1_556 1_556
Sm2 O3 C4 O4 -143.2(9) . .
Sm2 O3 C4 C3 38.8(15) . .
C2 C3 C4 O3 2.1(15) . .
N1 C3 C4 O3 -179.1(7) . .
C2 C3 C4 O4 -176.0(9) . .
N1 C3 C4 O4 2.8(11) . .
O3 C4 O4 Co1 164.7(6) . .
C3 C4 O4 Co1 -17.2(9) . .
O4W Co1 O4 C4 -68.8(6) . .
O3W Co1 O4 C4 111.8(6) . .
N1 Co1 O4 C4 18.3(6) . .
N4 Co1 O4 C4 -156.8(6) . .
O4W Co1 O5 C11 -99.5(7) . .
O3W Co1 O5 C11 80.0(7) . .
N1 Co1 O5 C11 173.3(6) . .
N4 Co1 O5 C11 -11.6(6) . .
C15 N5 C13 C12 -0.4(10) . .
C15 N5 C13 C14 -176.2(7) . .
N4 C12 C13 N5 0.4(10) . .
C11 C12 C13 N5 -174.6(9) . .
N4 C12 C13 C14 174.9(10) . .
C11 C12 C13 C14 0.0(18) . .
O8 C14 C13 N5 8.0(12) . .
O7 C14 C13 N5 -172.6(7) . .
O8 C14 C13 C12 -166.0(10) . .
O7 C14 C13 C12 13.4(16) . .
Sm2 O13 C23 O14 -160.4(6) . .
Sm2 O13 C23 C23 19.0(11) . 2_666
Sm2 O14 C23 O13 -161.0(6) 2_666 .
Sm2 O14 C23 C23 19.7(10) 2_666 2_666
N1 C3 C2 N2 0.6(10) . .
C4 C3 C2 N2 179.4(9) . .
N1 C3 C2 C1 -173.4(9) . .
C4 C3 C2 C1 5.4(18) . .
C5 N2 C2 C3 -0.4(10) . .
C5 N2 C2 C1 174.8(7) . .
O2 C1 C2 C3 -19.6(15) . .
O1 C1 C2 C3 157.7(10) . .
O2 C1 C2 N2 167.1(7) . .
O1 C1 C2 N2 -15.6(11) . .
Sm1 O6 C11 O5 136.8(8) 1_556 .
Sm1 O6 C11 C12 -47.4(14) 1_556 .
Co1 O5 C11 O6 -174.6(6) . .
Co1 O5 C11 C12 9.3(10) . .
C13 C12 C11 O6 0.4(15) . .
N4 C12 C11 O6 -174.3(8) . .
C13 C12 C11 O5 176.5(9) . .
N4 C12 C11 O5 1.8(11) . .
C7 C6 C10 N3 -2.1(14) . .
C5 C6 C10 N3 177.6(9) . .
C6 C10 N3 C9 1.0(15) . .
C13 N5 C15 N4 0.3(10) . .
C13 N5 C15 C16 175.6(8) . .
N5 C15 N4 C12 0.0(10) . .
C16 C15 N4 C12 -174.9(8) . .
N5 C15 N4 Co1 -170.1(7) . .
C16 C15 N4 Co1 14.9(16) . .
C13 C12 N4 C15 -0.3(10) . .
C11 C12 N4 C15 175.6(7) . .
C13 C12 N4 Co1 173.8(6) . .
C11 C12 N4 Co1 -10.3(9) . .
O5 Co1 N4 C15 -179.0(11) . .
O4 Co1 N4 C15 1.7(11) . .
O4W Co1 N4 C15 -87.0(11) . .
O3W Co1 N4 C15 89.0(11) . .
O5 Co1 N4 C12 11.0(5) . .
O4 Co1 N4 C12 -168.3(5) . .
O4W Co1 N4 C12 103.0(6) . .
O3W Co1 N4 C12 -81.0(6) . .
C2 C3 N1 C5 -0.6(10) . .
C4 C3 N1 C5 -179.6(7) . .
C2 C3 N1 Co1 -169.2(6) . .
C4 C3 N1 Co1 11.7(9) . .
O5 Co1 N1 C5 4.1(11) . .
O4 Co1 N1 C5 -176.8(11) . .
O4W Co1 N1 C5 -87.0(11) . .
O3W Co1 N1 C5 97.0(10) . .
O5 Co1 N1 C3 165.7(5) . .
O4 Co1 N1 C3 -15.1(5) . .
O4W Co1 N1 C3 74.7(6) . .
O3W Co1 N1 C3 -101.3(6) . .
C3 N1 C5 N2 0.3(10) . .
Co1 N1 C5 N2 162.4(7) . .
C3 N1 C5 C6 -179.1(9) . .
Co1 N1 C5 C6 -17.0(17) . .
C2 N2 C5 N1 0.1(10) . .
C2 N2 C5 C6 179.4(8) . .
C7 C6 C5 N1 151.6(10) . .
C10 C6 C5 N1 -28.1(14) . .
C7 C6 C5 N2 -27.7(14) . .
C10 C6 C5 N2 152.6(9) . .
N4 C15 C16 C17 -168.5(9) . .
N5 C15 C16 C17 17.0(13) . .
N4 C15 C16 C20 10.6(14) . .
N5 C15 C16 C20 -163.9(9) . .
C19 C18 C17 C16 -0.4(15) . .
C20 C16 C17 C18 0.5(15) . .
C15 C16 C17 C18 179.7(8) . .
C17 C18 C19 N6 1.1(15) . .
C20 N6 C19 C18 -1.9(16) . .
C9 C8 C7 C6 -2.7(16) . .
C10 C6 C7 C8 3.0(15) . .
C5 C6 C7 C8 -176.7(9) . .
C17 C16 C20 N6 -1.4(15) . .
C15 C16 C20 N6 179.5(9) . .
C19 N6 C20 C16 2.0(16) . .
C7 C8 C9 N3 1.5(17) . .
C10 N3 C9 C8 -0.7(17) . .
O3 Sm2 O11 C22 -119.2(7) . .
O2 Sm2 O11 C22 -142.6(6) . .
O13 Sm2 O11 C22 -49.0(7) . .
O14 Sm2 O11 C22 25.1(8) 2_666 .
O2W Sm2 O11 C22 165.9(7) . .
O8 Sm2 O11 C22 90.2(7) 1_554 .
O9 Sm2 O11 C22 3.7(6) . .
O7 Sm2 O11 C22 114.0(6) 1_554 .
C14 Sm2 O11 C22 99.1(7) 1_554 .
Sm1 O10 C21 O9 -171.3(6) 1_455 .
Sm1 O10 C21 C22 9.4(9) 1_455 .
Sm2 O11 C22 O12 -179.6(7) . .
Sm2 O11 C22 C21 -1.4(10) . .
Sm1 O12 C22 O11 179.3(7) 1_455 .
Sm1 O12 C22 C21 1.1(10) 1_455 .
O9 C21 C22 O11 -4.7(11) . .
O10 C21 C22 O11 174.7(8) . .
O9 C21 C22 O12 173.7(8) . .
O10 C21 C22 O12 -7.0(11) . .
O10 C21 O9 Sm2 -171.1(6) . .
C22 C21 O9 Sm2 8.2(9) . .
O3 Sm2 O9 C21 57.4(6) . .
O2 Sm2 O9 C21 150.1(5) . .
O13 Sm2 O9 C21 118.4(6) . .
O14 Sm2 O9 C21 -168.9(6) 2_666 .
O2W Sm2 O9 C21 -28.5(7) . .
O11 Sm2 O9 C21 -6.4(6) . .
O8 Sm2 O9 C21 -90.0(6) 1_554 .
O7 Sm2 O9 C21 -125.6(6) 1_554 .
C14 Sm2 O9 C21 -107.6(6) 1_554 .
Sm1 O15 C24 O16 179.8(6) . .
Sm1 O15 C24 C24 2.1(11) . 2_776
Sm1 O16 C24 O15 -178.7(6) 2_776 .
Sm1 O16 C24 C24 -1.0(11) 2_776 2_776
