#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:53:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179602 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506675.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_4506675
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 Fe N6 O20 Sm2, 4(H2 O) '
_chemical_formula_sum            'C24 H26 Fe N6 O24 Sm2'
_chemical_formula_weight         1139.06
_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                92.008(2)
_cell_angle_beta                 110.5310(10)
_cell_angle_gamma                102.872(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5890(13)
_cell_length_b                   12.8173(16)
_cell_length_c                   14.2610(18)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.33
_cell_volume                     1753.4(4)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8792
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.4486
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0432
_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)+(0.0353P)²+11.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                4663
_reflns_number_total             6095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300613t_si_001.cif
_cod_data_source_block           Sm-Fe
_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               4506675
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 0.54248(4) 0.25213(3) 0.03180(3) 0.01547(12) Uani 1 1 d .
Sm2 Sm 0.91125(4) 0.24861(3) -0.02422(3) 0.01607(12) Uani 1 1 d .
O8 O 0.9846(6) 0.1966(5) 0.1504(4) 0.0298(15) Uani 1 1 d .
O7 O 0.7764(5) 0.2259(4) 0.0953(4) 0.0213(13) Uani 1 1 d .
O6 O 0.6263(6) 0.2995(4) 0.2102(4) 0.0238(13) Uani 1 1 d .
O5 O 0.6367(6) 0.2876(5) 0.3665(4) 0.0307(15) Uani 1 1 d .
C12 C 0.7993(8) 0.2225(6) 0.3221(6) 0.0165(17) Uani 1 1 d .
C13 C 0.8772(8) 0.1981(7) 0.2684(6) 0.0224(19) Uani 1 1 d .
C14 C 0.8767(8) 0.2059(6) 0.1656(6) 0.0186(18) Uani 1 1 d .
C11 C 0.6779(8) 0.2712(7) 0.2963(6) 0.0209(19) Uani 1 1 d .
C15 C 0.9694(8) 0.1680(6) 0.4266(6) 0.0196(18) Uani 1 1 d .
N5 N 0.9839(7) 0.1643(6) 0.3361(5) 0.0254(17) Uani 1 1 d .
H5 H 1.0489 0.1441 0.3232 0.030 Uiso 1 1 calc R
N4 N 0.8588(7) 0.2025(5) 0.4215(5) 0.0219(16) Uani 1 1 d .
O2 O 0.6822(5) 0.2822(4) -0.0877(4) 0.0188(12) Uani 1 1 d .
O1 O 0.4744(6) 0.3138(5) -0.1423(4) 0.0255(14) Uani 1 1 d .
O4 O 0.7864(6) 0.1585(5) -0.3576(4) 0.0298(15) Uani 1 1 d .
O3 O 0.8170(6) 0.1832(5) -0.1964(4) 0.0248(14) Uani 1 1 d .
C1 C 0.5788(8) 0.2986(6) -0.1588(6) 0.0216(19) Uani 1 1 d .
C3 C 0.6412(9) 0.2508(6) -0.3166(6) 0.0217(19) Uani 1 1 d .
C2 C 0.5745(8) 0.2947(6) -0.2631(6) 0.0178(18) Uani 1 1 d .
C4 C 0.7560(9) 0.1942(6) -0.2868(6) 0.0202(19) Uani 1 1 d .
C6 C 0.3929(8) 0.3442(6) -0.5201(6) 0.0210(19) Uani 1 1 d .
C5 C 0.4839(9) 0.3131(7) -0.4249(6) 0.0230(19) Uani 1 1 d .
N1 N 0.4750(7) 0.3335(6) -0.3346(5) 0.0222(16) Uani 1 1 d .
H1 H 0.4174 0.3653 -0.3233 0.027 Uiso 1 1 calc R
N2 N 0.5828(7) 0.2622(6) -0.4173(5) 0.0226(16) Uani 1 1 d .
Fe1 Fe 0.71560(13) 0.22327(10) 0.50265(9) 0.0230(3) Uani 1 1 d .
O3W O 0.5758(6) 0.0643(5) 0.4395(4) 0.0326(15) Uani 1 1 d .
H3WA H 0.5905 0.0753 0.5020 0.039 Uiso 1 1 d R
H3WB H 0.6252 0.0228 0.4327 0.039 Uiso 1 1 d R
O4W O 0.8553(7) 0.3754(5) 0.5740(5) 0.0414(17) Uani 1 1 d .
H4WA H 0.9006 0.4105 0.5579 0.050 Uiso 1 1 d R
H4WB H 0.8075 0.3293 0.5732 0.050 Uiso 1 1 d R
C22 C 0.2547(8) 0.3148(7) 0.0245(6) 0.0209(19) Uani 1 1 d .
C24 C 0.9983(9) 0.4978(7) -0.0554(6) 0.0214(19) Uani 1 1 d .
C21 C 0.2063(9) 0.1943(7) -0.0139(7) 0.025(2) Uani 1 1 d .
C23 C 0.5088(8) -0.0030(7) 0.0558(6) 0.0207(19) Uani 1 1 d .
O14 O 0.4998(6) -0.0944(4) 0.0851(4) 0.0245(14) Uani 1 1 d .
O16 O 1.0534(6) 0.5836(4) -0.0797(4) 0.0243(14) Uani 1 1 d .
O11 O 0.1640(6) 0.3565(5) 0.0365(5) 0.0328(16) Uani 1 1 d .
O12 O 0.0797(6) 0.1489(5) -0.0368(5) 0.0343(16) Uani 1 1 d .
O15 O 0.9435(6) 0.4088(5) -0.1088(4) 0.0280(14) Uani 1 1 d .
O9 O 0.2983(6) 0.1501(5) -0.0196(5) 0.0359(17) Uani 1 1 d .
O1W O 0.6698(6) 0.4459(4) 0.0617(5) 0.0286(14) Uani 1 1 d .
H1WA H 0.7450 0.4345 0.0599 0.034 Uiso 1 1 d R
H1WB H 0.6530 0.4978 0.0279 0.034 Uiso 1 1 d R
C16 C 1.0727(9) 0.1429(7) 0.5177(6) 0.025(2) Uani 1 1 d .
C17 C 1.1716(9) 0.0901(7) 0.5098(7) 0.028(2) Uani 1 1 d .
H17 H 1.1712 0.0715 0.4460 0.034 Uiso 1 1 calc R
O2W O 0.8096(8) 0.0534(5) -0.0406(5) 0.050(2) Uani 1 1 d .
H2WA H 0.8192 -0.0040 -0.0139 0.060 Uiso 1 1 d R
H2WB H 0.7873 0.0387 -0.1038 0.060 Uiso 1 1 d R
O13 O 0.5308(6) 0.0847(4) 0.1091(4) 0.0256(14) Uani 1 1 d .
O10 O 0.3791(6) 0.3612(5) 0.0397(5) 0.0264(14) Uani 1 1 d .
N6 N 1.2666(8) 0.0655(6) 0.5903(6) 0.0333(19) Uani 1 1 d .
C8 C 0.2596(9) 0.4629(7) -0.6024(6) 0.027(2) Uani 1 1 d .
H8 H 0.2229 0.5219 -0.5991 0.032 Uiso 1 1 calc R
C10 C 0.3675(9) 0.2891(8) -0.6116(6) 0.028(2) Uani 1 1 d .
H10 H 0.4041 0.2299 -0.6140 0.034 Uiso 1 1 calc R
C18 C 1.0753(10) 0.1690(8) 0.6137(7) 0.033(2) Uani 1 1 d .
H18 H 1.0100 0.2027 0.6219 0.039 Uiso 1 1 calc R
N3 N 0.2881(10) 0.3206(8) -0.7006(7) 0.058(3) Uani 1 1 d .
C20 C 1.2685(9) 0.0930(8) 0.6820(7) 0.035(2) Uani 1 1 d .
H20 H 1.3352 0.0766 0.7381 0.042 Uiso 1 1 calc R
C9 C 0.2356(11) 0.4105(8) -0.6895(8) 0.043(3) Uani 1 1 d .
H9 H 0.1810 0.4337 -0.7475 0.052 Uiso 1 1 calc R
C7 C 0.3364(10) 0.4312(8) -0.5192(7) 0.037(2) Uani 1 1 d .
H7 H 0.3532 0.4690 -0.4574 0.045 Uiso 1 1 calc R
C19 C 1.1737(10) 0.1455(8) 0.6963(7) 0.039(3) Uani 1 1 d .
H19 H 1.1772 0.1642 0.7609 0.047 Uiso 1 1 calc R
O5W O 0.3471(9) 0.4723(6) 0.7339(6) 0.062(2) Uani 1 1 d .
H5WA H 0.2807 0.4404 0.7512 0.075 Uiso 1 1 d R
H5WB H 0.3547 0.5397 0.7423 0.075 Uiso 1 1 d R
O7W O 0.1152(8) 0.0263(6) 0.2611(6) 0.065(2) Uani 1 1 d .
H7WB H 0.0541 0.0146 0.2017 0.078 Uiso 1 1 d R
H7WA H 0.1251 -0.0356 0.2767 0.078 Uiso 1 1 d R
O6W O 0.3893(9) 0.0650(8) 0.2418(7) 0.082(3) Uani 1 1 d .
H6WA H 0.3911 0.0390 0.2961 0.099 Uiso 1 1 d R
H6WB H 0.4706 0.1035 0.2521 0.099 Uiso 1 1 d R
O8W O 0.0818(10) 0.3820(9) 0.7564(8) 0.108(4) Uani 1 1 d .
H8WA H 0.0438 0.3839 0.7997 0.130 Uiso 1 1 d R
H8WB H 0.0197 0.3474 0.7018 0.130 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'
Fe Fe 0.3463 0.8444 '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 74.51(18) . .
O6 Sm1 O14 137.45(19) . 2_655
O7 Sm1 O14 82.43(18) . 2_655
O6 Sm1 O13 72.38(19) . .
O7 Sm1 O13 72.84(19) . .
O14 Sm1 O13 66.79(19) 2_655 .
O6 Sm1 O9 106.6(2) . .
O7 Sm1 O9 140.71(19) . .
O14 Sm1 O9 70.7(2) 2_655 .
O13 Sm1 O9 70.5(2) . .
O6 Sm1 O10 80.86(19) . .
O7 Sm1 O10 148.66(19) . .
O14 Sm1 O10 128.84(19) 2_655 .
O13 Sm1 O10 117.7(2) . .
O9 Sm1 O10 65.14(19) . .
O6 Sm1 O1W 74.9(2) . .
O7 Sm1 O1W 82.86(19) . .
O14 Sm1 O1W 137.4(2) 2_655 .
O13 Sm1 O1W 143.3(2) . .
O9 Sm1 O1W 136.12(19) . .
O10 Sm1 O1W 72.10(19) . .
O6 Sm1 O1 147.95(19) . .
O7 Sm1 O1 113.53(18) . .
O14 Sm1 O1 74.25(19) 2_655 .
O13 Sm1 O1 139.41(19) . .
O9 Sm1 O1 86.6(2) . .
O10 Sm1 O1 78.62(19) . .
O1W Sm1 O1 75.53(19) . .
O6 Sm1 O2 128.24(18) . .
O7 Sm1 O2 63.04(17) . .
O14 Sm1 O2 65.77(18) 2_655 .
O13 Sm1 O2 117.65(18) . .
O9 Sm1 O2 124.9(2) . .
O10 Sm1 O2 123.09(18) . .
O1W Sm1 O2 71.89(18) . .
O1 Sm1 O2 50.55(17) . .
O3 Sm2 O2 74.35(18) . .
O3 Sm2 O15 75.47(19) . .
O2 Sm2 O15 76.35(19) . .
O3 Sm2 O16 137.05(19) . 2_765
O2 Sm2 O16 78.00(18) . 2_765
O15 Sm2 O16 66.42(19) . 2_765
O3 Sm2 O2W 72.3(2) . .
O2 Sm2 O2W 91.2(2) . .
O15 Sm2 O2W 147.5(2) . .
O16 Sm2 O2W 140.8(2) 2_765 .
O3 Sm2 O12 78.6(2) . 1_655
O2 Sm2 O12 150.9(2) . 1_655
O15 Sm2 O12 107.3(2) . 1_655
O16 Sm2 O12 130.5(2) 2_765 1_655
O2W Sm2 O12 70.1(2) . 1_655
O3 Sm2 O8 144.7(2) . .
O2 Sm2 O8 115.01(18) . .
O15 Sm2 O8 138.9(2) . .
O16 Sm2 O8 77.3(2) 2_765 .
O2W Sm2 O8 73.5(2) . .
O12 Sm2 O8 81.8(2) 1_655 .
O3 Sm2 O11 113.7(2) . 1_655
O2 Sm2 O11 138.06(18) . 1_655
O15 Sm2 O11 67.2(2) . 1_655
O16 Sm2 O11 69.10(18) 2_765 1_655
O2W Sm2 O11 130.8(2) . 1_655
O12 Sm2 O11 64.10(19) 1_655 1_655
O8 Sm2 O11 82.8(2) . 1_655
O3 Sm2 O7 125.08(19) . .
O2 Sm2 O7 63.80(17) . .
O15 Sm2 O7 123.03(19) . .
O16 Sm2 O7 66.73(18) 2_765 .
O2W Sm2 O7 74.6(2) . .
O12 Sm2 O7 127.6(2) 1_655 .
O8 Sm2 O7 51.21(18) . .
O11 Sm2 O7 121.13(19) 1_655 .
C14 O8 Sm2 95.8(4) . .
C14 O7 Sm1 150.2(5) . .
C14 O7 Sm2 92.6(5) . .
Sm1 O7 Sm2 117.1(2) . .
C11 O6 Sm1 147.0(5) . .
C11 O5 Fe1 119.7(5) . .
C13 C12 N4 109.0(7) . .
C13 C12 C11 133.1(8) . .
N4 C12 C11 117.7(7) . .
N5 C13 C12 105.7(7) . .
N5 C13 C14 117.6(7) . .
C12 C13 C14 136.6(7) . .
O7 C14 O8 120.1(7) . .
O7 C14 C13 122.4(7) . .
O8 C14 C13 117.4(7) . .
O5 C11 O6 122.7(8) . .
O5 C11 C12 116.1(7) . .
O6 C11 C12 121.1(7) . .
N4 C15 N5 111.0(7) . .
N4 C15 C16 126.9(8) . .
N5 C15 C16 122.0(7) . .
C15 N5 C13 108.4(7) . .
C15 N5 H5 125.8 . .
C13 N5 H5 125.8 . .
C15 N4 C12 106.0(7) . .
C15 N4 Fe1 145.1(6) . .
C12 N4 Fe1 108.3(5) . .
C1 O2 Sm2 151.4(6) . .
C1 O2 Sm1 92.0(5) . .
Sm2 O2 Sm1 115.9(2) . .
C1 O1 Sm1 95.3(5) . .
C4 O4 Fe1 116.7(5) . 1_554
C4 O3 Sm2 151.1(5) . .
O1 C1 O2 120.6(8) . .
O1 C1 C2 118.4(7) . .
O2 C1 C2 121.0(8) . .
N2 C3 C2 109.6(7) . .
N2 C3 C4 117.2(7) . .
C2 C3 C4 133.1(8) . .
N1 C2 C3 104.9(7) . .
N1 C2 C1 119.2(7) . .
C3 C2 C1 135.6(7) . .
O3 C4 O4 122.7(7) . .
O3 C4 C3 121.1(8) . .
O4 C4 C3 116.2(7) . .
C10 C6 C7 118.2(8) . .
C10 C6 C5 120.5(7) . .
C7 C6 C5 121.3(8) . .
N2 C5 N1 111.2(7) . .
N2 C5 C6 125.4(7) . .
N1 C5 C6 123.4(8) . .
C5 N1 C2 108.3(7) . .
C5 N1 H1 125.9 . .
C2 N1 H1 125.9 . .
C5 N2 C3 106.0(7) . .
C5 N2 Fe1 142.4(6) . 1_554
C3 N2 Fe1 109.6(5) . 1_554
O5 Fe1 O4W 91.3(3) . .
O5 Fe1 O4 177.0(2) . 1_556
O4W Fe1 O4 89.3(3) . 1_556
O5 Fe1 O3W 92.3(2) . .
O4W Fe1 O3W 176.2(2) . .
O4 Fe1 O3W 87.0(2) 1_556 .
O5 Fe1 N2 101.1(2) . 1_556
O4W Fe1 N2 86.2(3) . 1_556
O4 Fe1 N2 76.0(2) 1_556 1_556
O3W Fe1 N2 92.2(2) . 1_556
O5 Fe1 N4 76.1(2) . .
O4W Fe1 N4 88.5(3) . .
O4 Fe1 N4 106.8(2) 1_556 .
O3W Fe1 N4 93.2(2) . .
N2 Fe1 N4 174.0(3) 1_556 .
O5 Fe1 H3WA 111.5 . .
O4W Fe1 H3WA 153.5 . .
O4 Fe1 H3WA 67.3 1_556 .
O3W Fe1 H3WA 22.9 . .
N2 Fe1 H3WA 76.5 1_556 .
N4 Fe1 H3WA 109.4 . .
O5 Fe1 H4WB 99.6 . .
O4W Fe1 H4WB 11.8 . .
O4 Fe1 H4WB 80.6 1_556 .
O3W Fe1 H4WB 164.9 . .
N2 Fe1 H4WB 76.5 1_556 .
N4 Fe1 H4WB 98.6 . .
H3WA Fe1 H4WB 142.0 . .
Fe1 O3W H3WA 70.4 . .
Fe1 O3W H3WB 107.2 . .
H3WA O3W H3WB 107.7 . .
Fe1 O4W H4WA 129.9 . .
Fe1 O4W H4WB 27.7 . .
H4WA O4W H4WB 157.6 . .
O11 C22 O10 127.3(8) . .
O11 C22 C21 115.6(7) . .
O10 C22 C21 117.1(7) . .
O16 C24 O15 127.2(8) . .
O16 C24 C24 116.2(9) . 2_765
O15 C24 C24 116.6(10) . 2_765
O12 C21 O9 126.1(8) . .
O12 C21 C22 117.7(7) . .
O9 C21 C22 116.2(7) . .
O14 C23 O13 126.0(8) . .
O14 C23 C23 117.0(9) . 2_655
O13 C23 C23 117.0(9) . 2_655
C23 O14 Sm1 120.1(5) . 2_655
C24 O16 Sm2 117.5(5) . 2_765
C22 O11 Sm2 120.1(5) . 1_455
C21 O12 Sm2 122.0(5) . 1_455
C24 O15 Sm2 117.9(5) . .
C21 O9 Sm1 121.3(5) . .
Sm1 O1W H1WA 95.4 . .
Sm1 O1W H1WB 131.1 . .
H1WA O1W H1WB 107.7 . .
C18 C16 C17 117.4(8) . .
C18 C16 C15 122.0(8) . .
C17 C16 C15 120.6(8) . .
N6 C17 C16 122.6(8) . .
N6 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
Sm2 O2W H2WA 144.5 . .
Sm2 O2W H2WB 98.8 . .
H2WA O2W H2WB 107.7 . .
C23 O13 Sm1 119.2(5) . .
C22 O10 Sm1 119.6(5) . .
C20 N6 C17 118.9(8) . .
C9 C8 C7 119.1(9) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C6 C10 N3 120.8(9) . .
C6 C10 H10 119.6 . .
N3 C10 H10 119.6 . .
C19 C18 C16 120.2(9) . .
C19 C18 H18 119.9 . .
C16 C18 H18 119.9 . .
C10 N3 C9 115.6(9) . .
N6 C20 C19 122.0(8) . .
N6 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C8 C9 N3 123.7(9) . .
C8 C9 H9 118.2 . .
N3 C9 H9 118.2 . .
C8 C7 C6 122.6(9) . .
C8 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
C18 C19 C20 118.9(9) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
H5WA O5W H5WB 107.7 . .
H7WB O7W H7WA 105.2 . .
H6WA O6W H6WB 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 2.388(5) .
Sm1 O7 2.427(5) .
Sm1 O14 2.430(5) 2_655
Sm1 O13 2.445(6) .
Sm1 O9 2.455(6) .
Sm1 O10 2.482(5) .
Sm1 O1W 2.490(5) .
Sm1 O1 2.538(6) .
Sm1 O2 2.607(5) .
Sm2 O3 2.344(5) .
Sm2 O2 2.417(5) .
Sm2 O15 2.436(6) .
Sm2 O16 2.448(5) 2_765
Sm2 O2W 2.461(7) .
Sm2 O12 2.464(6) 1_655
Sm2 O8 2.498(6) .
Sm2 O11 2.543(6) 1_655
Sm2 O7 2.566(5) .
O8 C14 1.264(9) .
O7 C14 1.261(9) .
O6 C11 1.259(9) .
O5 C11 1.253(10) .
O5 Fe1 2.104(6) .
C12 C13 1.380(11) .
C12 N4 1.394(10) .
C12 C11 1.490(11) .
C13 N5 1.370(10) .
C13 C14 1.472(11) .
C15 N4 1.321(10) .
C15 N5 1.353(10) .
C15 C16 1.475(11) .
N5 H5 0.8600 .
N4 Fe1 2.258(7) .
O2 C1 1.268(9) .
O1 C1 1.262(9) .
O4 C4 1.262(10) .
O4 Fe1 2.138(6) 1_554
O3 C4 1.252(9) .
C1 C2 1.471(11) .
C3 N2 1.378(10) .
C3 C2 1.387(11) .
C3 C4 1.496(11) .
C2 N1 1.383(10) .
C6 C10 1.370(12) .
C6 C7 1.379(12) .
C6 C5 1.491(11) .
C5 N2 1.329(10) .
C5 N1 1.345(10) .
N1 H1 0.8600 .
N2 Fe1 2.220(7) 1_554
Fe1 O4W 2.133(6) .
Fe1 O4 2.138(6) 1_556
Fe1 O3W 2.179(6) .
Fe1 N2 2.220(7) 1_556
Fe1 H3WA 2.0551 .
Fe1 H4WB 1.5603 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
O4W H4WA 0.6887 .
O4W H4WB 0.6837 .
C22 O11 1.255(9) .
C22 O10 1.256(9) .
C22 C21 1.529(12) .
C24 O16 1.246(10) .
C24 O15 1.246(9) .
C24 C24 1.567(17) 2_765
C21 O12 1.255(10) .
C21 O9 1.255(10) .
C23 O14 1.252(10) .
C23 O13 1.263(10) .
C23 C23 1.542(16) 2_655
O14 Sm1 2.430(5) 2_655
O16 Sm2 2.448(5) 2_765
O11 Sm2 2.543(6) 1_455
O12 Sm2 2.464(6) 1_455
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
C16 C18 1.387(12) .
C16 C17 1.400(12) .
C17 N6 1.337(11) .
C17 H17 0.9300 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
N6 C20 1.334(12) .
C8 C9 1.304(13) .
C8 C7 1.320(12) .
C8 H8 0.9300 .
C10 N3 1.385(12) .
C10 H10 0.9300 .
C18 C19 1.367(12) .
C18 H18 0.9300 .
N3 C9 1.413(14) .
C20 C19 1.391(13) .
C20 H20 0.9300 .
C9 H9 0.9300 .
C7 H7 0.9300 .
C19 H19 0.9300 .
O5W H5WA 0.8499 .
O5W H5WB 0.8500 .
O7W H7WB 0.8494 .
O7W H7WA 0.8501 .
O6W H6WA 0.8500 .
O6W H6WB 0.8500 .
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 O8 C14 -101.1(5) . .
O2 Sm2 O8 C14 -2.9(5) . .
O15 Sm2 O8 C14 95.1(5) . .
O16 Sm2 O8 C14 67.2(5) 2_765 .
O2W Sm2 O8 C14 -86.3(5) . .
O12 Sm2 O8 C14 -157.9(5) 1_655 .
O11 Sm2 O8 C14 137.3(5) 1_655 .
O7 Sm2 O8 C14 -3.1(4) . .
O6 Sm1 O7 C14 26.6(10) . .
O14 Sm1 O7 C14 -117.3(11) 2_655 .
O13 Sm1 O7 C14 -49.3(10) . .
O9 Sm1 O7 C14 -70.9(11) . .
O10 Sm1 O7 C14 66.1(12) . .
O1W Sm1 O7 C14 102.8(11) . .
O1 Sm1 O7 C14 173.6(10) . .
O2 Sm1 O7 C14 176.1(11) . .
O6 Sm1 O7 Sm2 -151.7(3) . .
O14 Sm1 O7 Sm2 64.4(2) 2_655 .
O13 Sm1 O7 Sm2 132.4(3) . .
O9 Sm1 O7 Sm2 110.8(3) . .
O10 Sm1 O7 Sm2 -112.2(4) . .
O1W Sm1 O7 Sm2 -75.5(2) . .
O1 Sm1 O7 Sm2 -4.7(3) . .
O2 Sm1 O7 Sm2 -2.19(19) . .
O3 Sm2 O7 C14 138.7(4) . .
O2 Sm2 O7 C14 -176.8(5) . .
O15 Sm2 O7 C14 -126.1(5) . .
O16 Sm2 O7 C14 -89.1(5) 2_765 .
O2W Sm2 O7 C14 84.1(5) . .
O12 Sm2 O7 C14 35.0(5) 1_655 .
O8 Sm2 O7 C14 3.0(4) . .
O11 Sm2 O7 C14 -44.6(5) 1_655 .
O3 Sm2 O7 Sm1 -42.2(3) . .
O2 Sm2 O7 Sm1 2.3(2) . .
O15 Sm2 O7 Sm1 53.0(3) . .
O16 Sm2 O7 Sm1 90.0(3) 2_765 .
O2W Sm2 O7 Sm1 -96.8(3) . .
O12 Sm2 O7 Sm1 -145.8(2) 1_655 .
O8 Sm2 O7 Sm1 -177.8(4) . .
O11 Sm2 O7 Sm1 134.5(2) 1_655 .
O7 Sm1 O6 C11 -54.5(10) . .
O14 Sm1 O6 C11 5.2(11) 2_655 .
O13 Sm1 O6 C11 22.0(10) . .
O9 Sm1 O6 C11 84.5(10) . .
O10 Sm1 O6 C11 145.0(10) . .
O1W Sm1 O6 C11 -141.2(10) . .
O1 Sm1 O6 C11 -164.3(9) . .
O2 Sm1 O6 C11 -89.7(10) . .
N4 C12 C13 N5 -0.5(9) . .
C11 C12 C13 N5 174.2(8) . .
N4 C12 C13 C14 -176.0(9) . .
C11 C12 C13 C14 -1.3(18) . .
Sm1 O7 C14 O8 176.1(7) . .
Sm2 O7 C14 O8 -5.4(8) . .
Sm1 O7 C14 C13 -7.1(16) . .
Sm2 O7 C14 C13 171.4(7) . .
Sm2 O8 C14 O7 5.6(8) . .
Sm2 O8 C14 C13 -171.4(6) . .
N5 C13 C14 O7 172.9(7) . .
C12 C13 C14 O7 -12.0(16) . .
N5 C13 C14 O8 -10.2(12) . .
C12 C13 C14 O8 164.9(10) . .
Fe1 O5 C11 O6 173.8(6) . .
Fe1 O5 C11 C12 -10.2(10) . .
Sm1 O6 C11 O5 -136.1(8) . .
Sm1 O6 C11 C12 48.1(14) . .
C13 C12 C11 O5 -176.2(9) . .
N4 C12 C11 O5 -1.9(11) . .
C13 C12 C11 O6 -0.2(14) . .
N4 C12 C11 O6 174.1(7) . .
N4 C15 N5 C13 0.0(10) . .
C16 C15 N5 C13 -176.2(8) . .
C12 C13 N5 C15 0.3(10) . .
C14 C13 N5 C15 176.8(7) . .
N5 C15 N4 C12 -0.3(9) . .
C16 C15 N4 C12 175.7(8) . .
N5 C15 N4 Fe1 169.0(7) . .
C16 C15 N4 Fe1 -15.0(16) . .
C13 C12 N4 C15 0.4(9) . .
C11 C12 N4 C15 -175.2(7) . .
C13 C12 N4 Fe1 -173.1(5) . .
C11 C12 N4 Fe1 11.3(8) . .
O3 Sm2 O2 C1 -25.5(11) . .
O15 Sm2 O2 C1 53.0(11) . .
O16 Sm2 O2 C1 121.3(11) 2_765 .
O2W Sm2 O2 C1 -96.7(11) . .
O12 Sm2 O2 C1 -48.1(12) 1_655 .
O8 Sm2 O2 C1 -169.0(10) . .
O11 Sm2 O2 C1 82.8(11) 1_655 .
O7 Sm2 O2 C1 -168.9(11) . .
O3 Sm2 O2 Sm1 141.3(3) . .
O15 Sm2 O2 Sm1 -140.3(3) . .
O16 Sm2 O2 Sm1 -72.0(2) 2_765 .
O2W Sm2 O2 Sm1 70.0(3) . .
O12 Sm2 O2 Sm1 118.7(4) 1_655 .
O8 Sm2 O2 Sm1 -2.3(3) . .
O11 Sm2 O2 Sm1 -110.5(3) 1_655 .
O7 Sm2 O2 Sm1 -2.16(19) . .
O6 Sm1 O2 C1 -145.5(4) . .
O7 Sm1 O2 C1 176.0(5) . .
O14 Sm1 O2 C1 82.2(5) 2_655 .
O13 Sm1 O2 C1 125.8(4) . .
O9 Sm1 O2 C1 41.3(5) . .
O10 Sm1 O2 C1 -39.7(5) . .
O1W Sm1 O2 C1 -92.9(5) . .
O1 Sm1 O2 C1 -7.0(4) . .
O6 Sm1 O2 Sm2 40.8(3) . .
O7 Sm1 O2 Sm2 2.3(2) . .
O14 Sm1 O2 Sm2 -91.5(2) 2_655 .
O13 Sm1 O2 Sm2 -47.9(3) . .
O9 Sm1 O2 Sm2 -132.4(2) . .
O10 Sm1 O2 Sm2 146.6(2) . .
O1W Sm1 O2 Sm2 93.4(2) . .
O1 Sm1 O2 Sm2 179.3(3) . .
O6 Sm1 O1 C1 108.3(5) . .
O7 Sm1 O1 C1 9.9(5) . .
O14 Sm1 O1 C1 -64.3(5) 2_655 .
O13 Sm1 O1 C1 -80.9(5) . .
O9 Sm1 O1 C1 -135.2(5) . .
O10 Sm1 O1 C1 159.5(5) . .
O1W Sm1 O1 C1 85.3(5) . .
O2 Sm1 O1 C1 7.0(4) . .
O2 Sm2 O3 C4 48.2(11) . .
O15 Sm2 O3 C4 -31.4(11) . .
O16 Sm2 O3 C4 -3.6(13) 2_765 .
O2W Sm2 O3 C4 144.6(12) . .
O12 Sm2 O3 C4 -142.8(12) 1_655 .
O8 Sm2 O3 C4 159.6(11) . .
O11 Sm2 O3 C4 -87.9(12) 1_655 .
O7 Sm2 O3 C4 89.0(12) . .
Sm1 O1 C1 O2 -13.1(8) . .
Sm1 O1 C1 C2 163.8(6) . .
Sm2 O2 C1 O1 -179.3(6) . .
Sm1 O2 C1 O1 12.7(8) . .
Sm2 O2 C1 C2 3.9(16) . .
Sm1 O2 C1 C2 -164.2(7) . .
N2 C3 C2 N1 -0.5(9) . .
C4 C3 C2 N1 -178.8(8) . .
N2 C3 C2 C1 173.0(9) . .
C4 C3 C2 C1 -5.3(17) . .
O1 C1 C2 N1 15.9(12) . .
O2 C1 C2 N1 -167.2(7) . .
O1 C1 C2 C3 -156.9(9) . .
O2 C1 C2 C3 20.0(15) . .
Sm2 O3 C4 O4 142.6(9) . .
Sm2 O3 C4 C3 -37.8(16) . .
Fe1 O4 C4 O3 -162.7(6) 1_554 .
Fe1 O4 C4 C3 17.7(10) 1_554 .
N2 C3 C4 O3 178.1(8) . .
C2 C3 C4 O3 -3.7(15) . .
N2 C3 C4 O4 -2.3(11) . .
C2 C3 C4 O4 175.9(9) . .
C10 C6 C5 N2 24.7(13) . .
C7 C6 C5 N2 -152.8(9) . .
C10 C6 C5 N1 -155.0(9) . .
C7 C6 C5 N1 27.4(13) . .
N2 C5 N1 C2 0.6(10) . .
C6 C5 N1 C2 -179.6(8) . .
C3 C2 N1 C5 0.0(9) . .
C1 C2 N1 C5 -174.8(7) . .
N1 C5 N2 C3 -0.8(10) . .
C6 C5 N2 C3 179.4(8) . .
N1 C5 N2 Fe1 -161.5(7) . 1_554
C6 C5 N2 Fe1 18.7(15) . 1_554
C2 C3 N2 C5 0.8(10) . .
C4 C3 N2 C5 179.4(7) . .
C2 C3 N2 Fe1 168.4(6) . 1_554
C4 C3 N2 Fe1 -12.9(9) . 1_554
C11 O5 Fe1 O4W 100.8(7) . .
C11 O5 Fe1 O3W -80.1(7) . .
C11 O5 Fe1 N2 -172.9(7) . 1_556
C11 O5 Fe1 N4 12.6(6) . .
C15 N4 Fe1 O5 179.0(10) . .
C12 N4 Fe1 O5 -11.8(5) . .
C15 N4 Fe1 O4W 87.3(10) . .
C12 N4 Fe1 O4W -103.6(5) . .
C15 N4 Fe1 O4 -1.5(11) . 1_556
C12 N4 Fe1 O4 167.6(5) . 1_556
C15 N4 Fe1 O3W -89.4(10) . .
C12 N4 Fe1 O3W 79.8(5) . .
O11 C22 C21 O12 4.8(12) . .
O10 C22 C21 O12 -174.6(8) . .
O11 C22 C21 O9 -175.3(8) . .
O10 C22 C21 O9 5.3(12) . .
O13 C23 O14 Sm1 -179.8(6) . 2_655
C23 C23 O14 Sm1 0.2(11) 2_655 2_655
O15 C24 O16 Sm2 162.6(7) . 2_765
C24 C24 O16 Sm2 -18.9(11) 2_765 2_765
O10 C22 O11 Sm2 171.2(7) . 1_455
C21 C22 O11 Sm2 -8.2(10) . 1_455
O9 C21 O12 Sm2 -178.8(7) . 1_455
C22 C21 O12 Sm2 1.1(11) . 1_455
O16 C24 O15 Sm2 161.4(7) . .
C24 C24 O15 Sm2 -17.0(11) 2_765 .
O3 Sm2 O15 C24 178.6(6) . .
O2 Sm2 O15 C24 101.6(6) . .
O16 Sm2 O15 C24 18.9(6) 2_765 .
O2W Sm2 O15 C24 171.6(5) . .
O12 Sm2 O15 C24 -108.5(6) 1_655 .
O8 Sm2 O15 C24 -11.0(7) . .
O11 Sm2 O15 C24 -57.3(6) 1_655 .
O7 Sm2 O15 C24 56.0(6) . .
O12 C21 O9 Sm1 -178.9(7) . .
C22 C21 O9 Sm1 1.3(10) . .
O6 Sm1 O9 C21 67.3(7) . .
O7 Sm1 O9 C21 153.0(6) . .
O14 Sm1 O9 C21 -157.4(7) 2_655 .
O13 Sm1 O9 C21 131.1(7) . .
O10 Sm1 O9 C21 -4.0(6) . .
O1W Sm1 O9 C21 -18.0(8) . .
O1 Sm1 O9 C21 -83.0(7) . .
O2 Sm1 O9 C21 -118.2(7) . .
N4 C15 C16 C18 -10.0(14) . .
N5 C15 C16 C18 165.5(9) . .
N4 C15 C16 C17 169.3(8) . .
N5 C15 C16 C17 -15.1(13) . .
C18 C16 C17 N6 -0.4(14) . .
C15 C16 C17 N6 -179.7(8) . .
O14 C23 O13 Sm1 -179.8(6) . .
C23 C23 O13 Sm1 0.3(11) 2_655 .
O6 Sm1 O13 C23 -168.0(6) . .
O7 Sm1 O13 C23 -89.2(6) . .
O14 Sm1 O13 C23 -0.3(5) 2_655 .
O9 Sm1 O13 C23 76.5(6) . .
O10 Sm1 O13 C23 122.8(6) . .
O1W Sm1 O13 C23 -140.1(5) . .
O1 Sm1 O13 C23 17.1(7) . .
O2 Sm1 O13 C23 -43.5(6) . .
O11 C22 O10 Sm1 171.6(7) . .
C21 C22 O10 Sm1 -9.1(9) . .
O6 Sm1 O10 C22 -106.2(6) . .
O7 Sm1 O10 C22 -144.6(6) . .
O14 Sm1 O10 C22 39.7(7) 2_655 .
O13 Sm1 O10 C22 -41.7(6) . .
O9 Sm1 O10 C22 7.0(6) . .
O1W Sm1 O10 C22 176.8(6) . .
O1 Sm1 O10 C22 98.5(6) . .
O2 Sm1 O10 C22 123.7(6) . .
C16 C17 N6 C20 -0.7(14) . .
C7 C6 C10 N3 0.4(14) . .
C5 C6 C10 N3 -177.2(9) . .
C17 C16 C18 C19 1.4(14) . .
C15 C16 C18 C19 -179.3(9) . .
C6 C10 N3 C9 -0.7(14) . .
C17 N6 C20 C19 0.7(15) . .
C7 C8 C9 N3 -0.3(17) . .
C10 N3 C9 C8 0.6(16) . .
C9 C8 C7 C6 -0.1(16) . .
C10 C6 C7 C8 0.0(15) . .
C5 C6 C7 C8 177.6(9) . .
C16 C18 C19 C20 -1.4(15) . .
N6 C20 C19 C18 0.3(15) . .
