#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503771.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_4503771
loop_
_publ_author_name
'Yang, Yu-ting'
'Luo, Feng'
'Che, Yun-xia'
'Zheng, Ji-min'
_publ_section_title
;
 Employing An Unprecedented Ferromagnetic Molecular Building Block (MBB)
 of [Co2Ln(μ3-OH)(CO2)5(N3)]2(Ln = Tb, Gd, Dy, Eu, Sm) to Construct a
 6-Connected α-Po Net
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3508
_journal_paper_doi               10.1021/cg800431b
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C60 H42 Co4 N16 O22 Sm2'
_chemical_formula_weight         1875.52
_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                108.08(3)
_cell_angle_beta                 107.33(3)
_cell_angle_gamma                101.67(3)
_cell_formula_units_Z            1
_cell_length_a                   10.957(2)
_cell_length_b                   11.985(2)
_cell_length_c                   14.705(3)
_cell_measurement_reflns_used    13940
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1657.4(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16080
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.8319
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+2.2573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6719
_reflns_number_total             7491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800431b_si_004.cif
_cod_data_source_block           5
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1657.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503771
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
C1 C 0.1972(4) 0.1762(4) 0.2012(3) 0.0287(8) Uani 1 1 d .
H1 H 0.1857 0.1499 0.1318 0.034 Uiso 1 1 calc R
C2 C 0.1709(6) 0.9279(6) 0.3600(5) 0.0641(17) Uani 1 1 d .
H2 H 0.1442 0.9542 0.3062 0.077 Uiso 1 1 calc R
C3 C 0.2650(4) 0.5007(4) 0.1529(3) 0.0330(9) Uani 1 1 d .
H3 H 0.2858 0.4914 0.0947 0.040 Uiso 1 1 calc R
C4 C 0.2934(4) 0.8129(4) 0.6056(3) 0.0250(7) Uani 1 1 d .
C5 C 0.3369(3) 0.2491(3) 0.3729(3) 0.0211(7) Uani 1 1 d .
H5 H 0.4223 0.2699 0.4234 0.025 Uiso 1 1 calc R
C6 C 0.1027(4) 0.2236(4) 0.3288(3) 0.0287(8) Uani 1 1 d .
H6 H 0.0291 0.2281 0.3471 0.034 Uiso 1 1 calc R
C7 C 0.3303(3) 0.5330(3) 0.3246(3) 0.0205(7) Uani 1 1 d .
H7 H 0.3974 0.5470 0.3871 0.025 Uiso 1 1 calc R
C8 C 0.1751(3) 0.5334(3) 0.4174(3) 0.0203(7) Uani 1 1 d .
C9 C 0.2310(3) 0.2609(3) 0.4045(3) 0.0199(7) Uani 1 1 d .
C10 C 0.2881(3) 0.8274(3) 0.9753(3) 0.0224(7) Uani 1 1 d .
C11 C 0.4251(3) 0.2965(3) 0.0490(3) 0.0211(7) Uani 1 1 d .
C12 C 0.2550(3) 0.3235(3) 0.5177(3) 0.0201(7) Uani 1 1 d .
C13 C 0.1012(4) 0.5027(4) 0.2282(3) 0.0348(10) Uani 1 1 d .
H13 H 0.0130 0.4956 0.2230 0.042 Uiso 1 1 calc R
C14 C 0.2354(5) 0.7544(4) 1.0203(3) 0.0426(11) Uani 1 1 d .
H14 H 0.1841 0.6713 0.9811 0.051 Uiso 1 1 calc R
C15 C 0.3599(3) 0.9504(3) 1.0368(3) 0.0196(7) Uani 1 1 d .
H15 H 0.3959 0.9996 1.0071 0.024 Uiso 1 1 calc R
C16 C 0.3935(4) 0.2508(3) -0.0662(3) 0.0225(7) Uani 1 1 d .
C17 C 0.1349(4) 0.4919(5) 0.1437(3) 0.0402(11) Uani 1 1 d .
H17 H 0.0697 0.4786 0.0806 0.048 Uiso 1 1 calc R
C18 C 0.2017(3) 0.5244(3) 0.3214(3) 0.0212(7) Uani 1 1 d .
C19 C 0.2610(6) 0.8083(4) 1.1252(4) 0.0503(13) Uani 1 1 d .
H19 H 0.2288 0.7608 1.1577 0.060 Uiso 1 1 calc R
C20 C 0.3332(4) 0.9307(4) 1.1803(3) 0.0334(9) Uani 1 1 d .
H20 H 0.3503 0.9655 1.2507 0.040 Uiso 1 1 calc R
C21 C 0.2459(4) 0.8537(4) 0.5185(3) 0.0266(8) Uani 1 1 d .
C22 C 0.3138(5) 0.1320(4) -0.1356(3) 0.0357(9) Uani 1 1 d .
H22 H 0.2784 0.0733 -0.1131 0.043 Uiso 1 1 calc R
C23 C 0.4444(4) 0.3346(4) -0.1042(3) 0.0244(7) Uani 1 1 d .
H23 H 0.5014 0.4137 -0.0567 0.029 Uiso 1 1 calc R
C24 C 0.0857(4) 0.1797(4) 0.2257(3) 0.0357(10) Uani 1 1 d .
H24 H 0.0003 0.1530 0.1736 0.043 Uiso 1 1 calc R
C25 C 0.2797(4) 0.7739(3) 0.8652(3) 0.0225(7) Uani 1 1 d .
C26 C 0.3390(5) 0.1915(4) -0.2717(3) 0.0352(9) Uani 1 1 d .
H26 H 0.3192 0.1700 -0.3421 0.042 Uiso 1 1 calc R
C27 C 0.3383(5) 0.9183(5) 0.4901(4) 0.0503(13) Uani 1 1 d .
H27 H 0.4298 0.9363 0.5274 0.060 Uiso 1 1 calc R
C28 C 0.1116(4) 0.8276(5) 0.4631(4) 0.0417(11) Uani 1 1 d .
H28 H 0.0467 0.7866 0.4809 0.050 Uiso 1 1 calc R
C29 C 0.0728(5) 0.8624(6) 0.3809(4) 0.0578(15) Uani 1 1 d .
H29 H -0.0182 0.8419 0.3404 0.069 Uiso 1 1 calc R
C30 C 0.2879(5) 0.1023(4) -0.2397(3) 0.0440(11) Uani 1 1 d .
H30 H 0.2361 0.0223 -0.2881 0.053 Uiso 1 1 calc R
Co1 Co 0.43473(4) 0.46335(4) 0.74765(3) 0.01841(11) Uani 1 1 d .
Co2 Co 0.48508(4) 0.19924(4) 0.21980(3) 0.01839(11) Uani 1 1 d .
H3A H 0.432(6) 0.599(5) 0.652(5) 0.061(18) Uiso 1 1 d .
N1 N 0.3219(3) 0.2092(3) 0.2734(2) 0.0223(6) Uani 1 1 d .
N2 N 0.2329(3) 0.4481(3) 0.7497(2) 0.0265(7) Uani 1 1 d .
N3 N 0.2128(3) 0.4463(3) 0.8249(3) 0.0299(7) Uani 1 1 d .
N4 N 0.1927(5) 0.4433(5) 0.8967(3) 0.0517(11) Uani 1 1 d .
N5 N 0.3637(3) 0.5223(3) 0.2428(2) 0.0247(6) Uani 1 1 d .
N6 N 0.4158(3) 0.3077(3) -0.2054(2) 0.0242(6) Uani 1 1 d .
N7 N 0.3806(3) 1.0030(3) 1.1367(2) 0.0218(6) Uani 1 1 d .
N8 N 0.3039(4) 0.9561(5) 0.4129(4) 0.0647(14) Uani 1 1 d .
O1 O 0.2012(3) 0.7525(3) 0.6243(2) 0.0273(6) Uani 1 1 d .
O2 O 0.4174(2) 0.8385(2) 0.65230(19) 0.0249(5) Uani 1 1 d .
O3 O 0.3744(3) 0.8294(3) 0.8488(2) 0.0378(7) Uani 1 1 d .
O4 O 0.1816(3) 0.6811(2) 0.8001(2) 0.0321(6) Uani 1 1 d .
O5 O 0.2743(2) 0.5614(3) 0.49854(18) 0.0262(6) Uani 1 1 d .
O6 O 0.1576(2) 0.3555(2) 0.53398(19) 0.0250(5) Uani 1 1 d .
O7 O 0.3672(2) 0.3442(2) 0.58557(18) 0.0239(5) Uani 1 1 d .
O8 O 0.3810(3) 0.2197(3) 0.0831(2) 0.0310(6) Uani 1 1 d .
O9 O 0.4918(3) 0.4086(2) 0.10029(19) 0.0276(6) Uani 1 1 d .
O10 O 0.4157(2) 0.6085(2) 0.69929(18) 0.0188(5) Uani 1 1 d .
O11 O 0.0563(2) 0.5135(3) 0.4148(2) 0.0272(6) Uani 1 1 d .
Sm1 Sm 0.177645(16) 0.560057(16) 0.634882(13) 0.01734(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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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
N1 C1 C24 122.8(3) . .
N1 C1 H1 118.6 . .
C24 C1 H1 118.6 . .
N8 C2 C29 123.5(4) . .
N8 C2 H2 118.3 . .
C29 C2 H2 118.3 . .
N5 C3 C17 122.6(3) . .
N5 C3 H3 118.7 . .
C17 C3 H3 118.7 . .
O2 C4 O1 125.5(3) . .
O2 C4 C21 118.6(3) . .
O1 C4 C21 115.9(3) . .
N1 C5 C9 123.1(3) . .
N1 C5 H5 118.5 . .
C9 C5 H5 118.5 . .
C24 C6 C9 119.0(3) . .
C24 C6 H6 120.5 . .
C9 C6 H6 120.5 . .
N5 C7 C18 123.5(3) . .
N5 C7 H7 118.2 . .
C18 C7 H7 118.2 . .
O5 C8 O11 122.0(3) . .
O5 C8 C18 117.4(3) . .
O11 C8 C18 120.6(3) . .
C6 C9 C5 118.2(3) . .
C6 C9 C12 119.9(3) . .
C5 C9 C12 121.6(3) . .
C15 C10 C14 117.8(3) . .
C15 C10 C25 119.7(3) . .
C14 C10 C25 122.3(3) . .
O9 C11 O8 126.7(3) . .
O9 C11 C16 115.5(3) . .
O8 C11 C16 117.8(3) . .
O7 C12 O6 125.9(3) . .
O7 C12 C9 119.2(3) . .
O6 C12 C9 114.8(3) . .
C17 C13 C18 118.5(3) . .
C17 C13 H13 120.8 . .
C18 C13 H13 120.8 . .
C10 C14 C19 118.5(4) . .
C10 C14 H14 120.8 . .
C19 C14 H14 120.8 . .
N7 C15 C10 123.7(3) . .
N7 C15 H15 118.2 . .
C10 C15 H15 118.2 . .
C22 C16 C23 118.5(3) . .
C22 C16 C11 123.4(3) . .
C23 C16 C11 118.1(3) . .
C3 C17 C13 119.7(4) . .
C3 C17 H17 120.2 . .
C13 C17 H17 120.2 . .
C7 C18 C13 118.3(3) . .
C7 C18 C8 118.8(3) . .
C13 C18 C8 122.9(3) . .
C20 C19 C14 119.8(4) . .
C20 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
N7 C20 C19 122.2(4) . .
N7 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C28 C21 C27 117.6(4) . .
C28 C21 C4 121.8(3) . .
C27 C21 C4 120.6(4) . .
C16 C22 C30 118.1(4) . .
C16 C22 H22 120.9 . .
C30 C22 H22 120.9 . .
N6 C23 C16 123.7(4) . .
N6 C23 H23 118.2 . .
C16 C23 H23 118.2 . .
C1 C24 C6 119.0(4) . .
C1 C24 H24 120.5 . .
C6 C24 H24 120.5 . .
O3 C25 O4 126.1(3) . .
O3 C25 C10 115.1(3) . .
O4 C25 C10 118.9(3) . .
N6 C26 C30 122.7(4) . .
N6 C26 H26 118.7 . .
C30 C26 H26 118.7 . .
N8 C27 C21 124.1(4) . .
N8 C27 H27 118.0 . .
C21 C27 H27 118.0 . .
C21 C28 C29 119.6(4) . .
C21 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C2 C29 C28 118.6(5) . .
C2 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
C26 C30 C22 120.0(4) . .
C26 C30 H30 120.0 . .
C22 C30 H30 120.0 . .
O9 Co1 O10 88.25(10) 2_666 .
O9 Co1 N5 90.60(12) 2_666 2_666
O10 Co1 N5 97.59(11) . 2_666
O9 Co1 O7 174.43(10) 2_666 .
O10 Co1 O7 87.06(10) . .
N5 Co1 O7 87.06(11) 2_666 .
O9 Co1 N6 92.28(11) 2_666 1_556
O10 Co1 N6 169.41(10) . 1_556
N5 Co1 N6 92.98(12) 2_666 1_556
O7 Co1 N6 92.88(11) . 1_556
O9 Co1 N2 86.22(12) 2_666 .
O10 Co1 N2 85.42(11) . .
N5 Co1 N2 175.56(11) 2_666 .
O7 Co1 N2 96.38(11) . .
N6 Co1 N2 84.06(12) 1_556 .
O9 Co1 Sm1 100.15(8) 2_666 .
O10 Co1 Sm1 42.86(7) . .
N5 Co1 Sm1 137.76(9) 2_666 .
O7 Co1 Sm1 78.35(7) . .
N6 Co1 Sm1 126.81(8) 1_556 .
N2 Co1 Sm1 46.13(8) . .
O2 Co2 O10 92.69(10) 2_666 2_666
O2 Co2 O3 94.75(11) 2_666 2_666
O10 Co2 O3 94.28(11) 2_666 2_666
O2 Co2 O8 174.80(11) 2_666 .
O10 Co2 O8 92.41(11) 2_666 .
O3 Co2 O8 83.86(12) 2_666 .
O2 Co2 N7 87.74(11) 2_666 1_544
O10 Co2 N7 179.12(10) 2_666 1_544
O3 Co2 N7 86.45(12) 2_666 1_544
O8 Co2 N7 87.17(12) . 1_544
O2 Co2 N1 88.47(11) 2_666 .
O10 Co2 N1 91.91(11) 2_666 .
O3 Co2 N1 172.88(11) 2_666 .
O8 Co2 N1 92.37(11) . .
N7 Co2 N1 87.34(11) 1_544 .
C5 N1 C1 117.7(3) . .
C5 N1 Co2 124.8(2) . .
C1 N1 Co2 117.4(2) . .
N3 N2 Co1 119.8(3) . .
N3 N2 Sm1 134.8(3) . .
Co1 N2 Sm1 94.27(11) . .
N4 N3 N2 179.2(5) . .
C7 N5 C3 117.4(3) . .
C7 N5 Co1 121.8(2) . 2_666
C3 N5 Co1 120.8(2) . 2_666
C26 N6 C23 116.9(3) . .
C26 N6 Co1 122.7(3) . 1_554
C23 N6 Co1 116.7(2) . 1_554
C15 N7 C20 118.0(3) . .
C15 N7 Co2 119.0(2) . 1_566
C20 N7 Co2 123.0(2) . 1_566
C27 N8 C2 116.5(4) . .
C4 O1 Sm1 126.6(2) . .
C4 O2 Co2 127.6(2) . 2_666
C25 O3 Co2 142.7(3) . 2_666
C25 O4 Sm1 122.5(2) . .
C8 O5 Sm1 105.35(19) . .
C12 O6 Sm1 123.9(2) . .
C12 O7 Co1 124.5(2) . .
C11 O8 Co2 127.2(2) . .
C11 O9 Co1 138.4(2) . 2_666
Co1 O10 Co2 129.75(12) . 2_666
Co1 O10 Sm1 100.11(10) . .
Co2 O10 Sm1 111.59(11) 2_666 .
Co1 O10 H3A 110(5) . .
Co2 O10 H3A 99(5) 2_666 .
Sm1 O10 H3A 104(4) . .
C8 O11 Sm1 164.7(2) . 2_566
C8 O11 Sm1 86.0(2) . .
Sm1 O11 Sm1 106.71(9) 2_566 .
O1 Sm1 O11 99.77(10) . 2_566
O1 Sm1 O6 139.80(9) . .
O11 Sm1 O6 86.30(10) 2_566 .
O1 Sm1 O10 89.83(9) . .
O11 Sm1 O10 169.70(9) 2_566 .
O6 Sm1 O10 88.77(9) . .
O1 Sm1 O4 79.33(10) . .
O11 Sm1 O4 85.36(10) 2_566 .
O6 Sm1 O4 140.87(10) . .
O10 Sm1 O4 92.81(10) . .
O1 Sm1 N2 146.11(11) . .
O11 Sm1 N2 96.07(10) 2_566 .
O6 Sm1 N2 70.70(10) . .
O10 Sm1 N2 73.75(10) . .
O4 Sm1 N2 72.29(10) . .
O1 Sm1 O5 72.57(9) . .
O11 Sm1 O5 119.49(9) 2_566 .
O6 Sm1 O5 70.01(9) . .
O10 Sm1 O5 66.89(8) . .
O4 Sm1 O5 144.87(9) . .
N2 Sm1 O5 123.81(9) . .
O1 Sm1 O11 72.94(9) . .
O11 Sm1 O11 73.29(9) 2_566 .
O6 Sm1 O11 70.94(9) . .
O10 Sm1 O11 113.54(8) . .
O4 Sm1 O11 141.07(9) . .
N2 Sm1 O11 140.71(10) . .
O5 Sm1 O11 46.65(7) . .
O1 Sm1 Co1 126.05(7) . .
O11 Sm1 Co1 132.79(7) 2_566 .
O6 Sm1 Co1 66.84(7) . .
O10 Sm1 Co1 37.04(6) . .
O4 Sm1 Co1 91.96(8) . .
N2 Sm1 Co1 39.60(7) . .
O5 Sm1 Co1 87.96(6) . .
O11 Sm1 Co1 126.45(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.345(5) .
C1 C24 1.377(5) .
C1 H1 0.9300 .
C2 N8 1.343(7) .
C2 C29 1.368(7) .
C2 H2 0.9300 .
C3 N5 1.343(5) .
C3 C17 1.370(5) .
C3 H3 0.9300 .
C4 O2 1.248(4) .
C4 O1 1.270(4) .
C4 C21 1.499(5) .
C5 N1 1.337(4) .
C5 C9 1.388(4) .
C5 H5 0.9300 .
C6 C24 1.381(5) .
C6 C9 1.386(5) .
C6 H6 0.9300 .
C7 N5 1.336(4) .
C7 C18 1.377(5) .
C7 H7 0.9300 .
C8 O5 1.245(4) .
C8 O11 1.261(4) .
C8 C18 1.500(4) .
C9 C12 1.513(4) .
C10 C15 1.375(5) .
C10 C14 1.384(5) .
C10 C25 1.511(5) .
C11 O9 1.247(5) .
C11 O8 1.259(4) .
C11 C16 1.513(4) .
C12 O7 1.249(4) .
C12 O6 1.267(4) .
C13 C17 1.375(5) .
C13 C18 1.387(5) .
C13 H13 0.9300 .
C14 C19 1.389(6) .
C14 H14 0.9300 .
C15 N7 1.332(4) .
C15 H15 0.9300 .
C16 C22 1.377(6) .
C16 C23 1.392(5) .
C17 H17 0.9300 .
C19 C20 1.359(6) .
C19 H19 0.9300 .
C20 N7 1.339(5) .
C20 H20 0.9300 .
C21 C28 1.367(6) .
C21 C27 1.391(5) .
C22 C30 1.383(6) .
C22 H22 0.9300 .
C23 N6 1.342(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O3 1.244(4) .
C25 O4 1.245(5) .
C26 N6 1.339(5) .
C26 C30 1.380(6) .
C26 H26 0.9300 .
C27 N8 1.330(6) .
C27 H27 0.9300 .
C28 C29 1.377(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
Co1 O9 2.074(3) 2_666
Co1 O10 2.098(3) .
Co1 N5 2.139(3) 2_666
Co1 O7 2.163(3) .
Co1 N6 2.173(3) 1_556
Co1 N2 2.192(3) .
Co1 Sm1 3.4292(11) .
Co2 O2 2.100(3) 2_666
Co2 O10 2.103(3) 2_666
Co2 O3 2.105(3) 2_666
Co2 O8 2.110(3) .
Co2 N7 2.152(3) 1_544
Co2 N1 2.168(3) .
N2 N3 1.195(4) .
N2 Sm1 2.479(3) .
N3 N4 1.151(5) .
N5 Co1 2.139(3) 2_666
N6 Co1 2.173(3) 1_554
N7 Co2 2.152(3) 1_566
O1 Sm1 2.327(3) .
O2 Co2 2.100(3) 2_666
O3 Co2 2.105(3) 2_666
O4 Sm1 2.394(3) .
O5 Sm1 2.534(2) .
O6 Sm1 2.364(3) .
O9 Co1 2.074(3) 2_666
O10 Co2 2.103(3) 2_666
O10 Sm1 2.369(2) .
O10 H3A 0.74(6) .
O11 Sm1 2.335(2) 2_566
O11 Sm1 2.927(3) .
Sm1 O11 2.335(2) 2_566
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
C24 C6 C9 C5 -1.8(6) . .
C24 C6 C9 C12 172.7(4) . .
N1 C5 C9 C6 3.4(5) . .
N1 C5 C9 C12 -171.0(3) . .
C6 C9 C12 O7 172.2(3) . .
C5 C9 C12 O7 -13.5(5) . .
C6 C9 C12 O6 -11.1(5) . .
C5 C9 C12 O6 163.2(3) . .
C15 C10 C14 C19 -1.8(7) . .
C25 C10 C14 C19 172.7(4) . .
C14 C10 C15 N7 -0.4(6) . .
C25 C10 C15 N7 -175.0(3) . .
O9 C11 C16 C22 -175.7(4) . .
O8 C11 C16 C22 3.4(5) . .
O9 C11 C16 C23 2.2(5) . .
O8 C11 C16 C23 -178.6(3) . .
N5 C3 C17 C13 -1.4(8) . .
C18 C13 C17 C3 1.0(7) . .
N5 C7 C18 C13 0.4(6) . .
N5 C7 C18 C8 177.9(3) . .
C17 C13 C18 C7 -0.5(6) . .
C17 C13 C18 C8 -177.9(4) . .
O5 C8 C18 C7 7.4(5) . .
O11 C8 C18 C7 -172.8(3) . .
O5 C8 C18 C13 -175.3(4) . .
O11 C8 C18 C13 4.6(6) . .
C10 C14 C19 C20 1.7(8) . .
C14 C19 C20 N7 0.5(8) . .
O2 C4 C21 C28 179.2(4) . .
O1 C4 C21 C28 0.2(6) . .
O2 C4 C21 C27 0.2(6) . .
O1 C4 C21 C27 -178.8(4) . .
C23 C16 C22 C30 -0.3(6) . .
C11 C16 C22 C30 177.6(4) . .
C22 C16 C23 N6 2.8(5) . .
C11 C16 C23 N6 -175.3(3) . .
N1 C1 C24 C6 2.7(7) . .
C9 C6 C24 C1 -1.0(7) . .
C15 C10 C25 O3 24.8(5) . .
C14 C10 C25 O3 -149.5(4) . .
C15 C10 C25 O4 -155.0(4) . .
C14 C10 C25 O4 30.7(6) . .
C28 C21 C27 N8 0.1(8) . .
C4 C21 C27 N8 179.1(5) . .
C27 C21 C28 C29 1.8(7) . .
C4 C21 C28 C29 -177.2(5) . .
N8 C2 C29 C28 2.7(10) . .
C21 C28 C29 C2 -3.1(9) . .
N6 C26 C30 C22 1.0(7) . .
C16 C22 C30 C26 -1.4(7) . .
C9 C5 N1 C1 -1.8(5) . .
C9 C5 N1 Co2 176.1(3) . .
C24 C1 N1 C5 -1.3(6) . .
C24 C1 N1 Co2 -179.4(3) . .
O2 Co2 N1 C5 32.2(3) 2_666 .
O10 Co2 N1 C5 -60.5(3) 2_666 .
O3 Co2 N1 C5 149.2(9) 2_666 .
O8 Co2 N1 C5 -153.0(3) . .
N7 Co2 N1 C5 120.0(3) 1_544 .
O2 Co2 N1 C1 -149.8(3) 2_666 .
O10 Co2 N1 C1 117.5(3) 2_666 .
O3 Co2 N1 C1 -32.9(11) 2_666 .
O8 Co2 N1 C1 25.0(3) . .
N7 Co2 N1 C1 -62.0(3) 1_544 .
O9 Co1 N2 N3 -40.9(3) 2_666 .
O10 Co1 N2 N3 -129.5(3) . .
N5 Co1 N2 N3 3.4(18) 2_666 .
O7 Co1 N2 N3 144.0(3) . .
N6 Co1 N2 N3 51.8(3) 1_556 .
Sm1 Co1 N2 N3 -148.9(4) . .
O9 Co1 N2 Sm1 107.98(12) 2_666 .
O10 Co1 N2 Sm1 19.44(10) . .
N5 Co1 N2 Sm1 152.3(16) 2_666 .
O7 Co1 N2 Sm1 -67.08(11) . .
N6 Co1 N2 Sm1 -159.33(12) 1_556 .
Co1 N2 N3 N4 -103(32) . .
Sm1 N2 N3 N4 124(32) . .
C18 C7 N5 C3 -0.7(6) . .
C18 C7 N5 Co1 180.0(3) . 2_666
C17 C3 N5 C7 1.2(7) . .
C17 C3 N5 Co1 -179.5(4) . 2_666
C30 C26 N6 C23 1.3(6) . .
C30 C26 N6 Co1 -156.5(3) . 1_554
C16 C23 N6 C26 -3.2(5) . .
C16 C23 N6 Co1 156.0(3) . 1_554
C10 C15 N7 C20 2.6(5) . .
C10 C15 N7 Co2 -176.4(3) . 1_566
C19 C20 N7 C15 -2.7(6) . .
C19 C20 N7 Co2 176.3(4) . 1_566
C21 C27 N8 C2 -0.5(9) . .
C29 C2 N8 C27 -0.9(10) . .
O2 C4 O1 Sm1 -51.9(5) . .
C21 C4 O1 Sm1 127.0(3) . .
O1 C4 O2 Co2 -3.7(5) . 2_666
C21 C4 O2 Co2 177.4(2) . 2_666
O4 C25 O3 Co2 -47.9(7) . 2_666
C10 C25 O3 Co2 132.3(4) . 2_666
O3 C25 O4 Sm1 14.0(6) . .
C10 C25 O4 Sm1 -166.3(2) . .
O11 C8 O5 Sm1 1.4(4) . .
C18 C8 O5 Sm1 -178.8(2) . .
O7 C12 O6 Sm1 51.9(5) . .
C9 C12 O6 Sm1 -124.6(3) . .
O6 C12 O7 Co1 -9.1(5) . .
C9 C12 O7 Co1 167.3(2) . .
O9 Co1 O7 C12 -93.7(10) 2_666 .
O10 Co1 O7 C12 -61.2(3) . .
N5 Co1 O7 C12 -158.9(3) 2_666 .
N6 Co1 O7 C12 108.2(3) 1_556 .
N2 Co1 O7 C12 23.9(3) . .
Sm1 Co1 O7 C12 -18.8(3) . .
O9 C11 O8 Co2 -43.3(5) . .
C16 C11 O8 Co2 137.6(3) . .
O2 Co2 O8 C11 -132.5(10) 2_666 .
O10 Co2 O8 C11 36.3(3) 2_666 .
O3 Co2 O8 C11 -57.8(3) 2_666 .
N7 Co2 O8 C11 -144.5(3) 1_544 .
N1 Co2 O8 C11 128.3(3) . .
O8 C11 O9 Co1 -2.1(6) . 2_666
C16 C11 O9 Co1 177.0(2) . 2_666
O9 Co1 O10 Co2 22.39(15) 2_666 2_666
N5 Co1 O10 Co2 -67.99(16) 2_666 2_666
O7 Co1 O10 Co2 -154.62(15) . 2_666
N6 Co1 O10 Co2 115.4(5) 1_556 2_666
N2 Co1 O10 Co2 108.73(16) . 2_666
Sm1 Co1 O10 Co2 129.38(19) . 2_666
O9 Co1 O10 Sm1 -107.00(11) 2_666 .
N5 Co1 O10 Sm1 162.63(10) 2_666 .
O7 Co1 O10 Sm1 76.00(10) . .
N6 Co1 O10 Sm1 -14.0(6) 1_556 .
N2 Co1 O10 Sm1 -20.65(11) . .
O5 C8 O11 Sm1 -148.0(8) . 2_566
C18 C8 O11 Sm1 32.2(12) . 2_566
O5 C8 O11 Sm1 -1.1(3) . .
C18 C8 O11 Sm1 179.0(3) . .
C4 O1 Sm1 O11 -152.0(3) . 2_566
C4 O1 Sm1 O6 -56.1(3) . .
C4 O1 Sm1 O10 31.7(3) . .
C4 O1 Sm1 O4 124.6(3) . .
C4 O1 Sm1 N2 91.3(3) . .
C4 O1 Sm1 O5 -34.0(3) . .
C4 O1 Sm1 O11 -83.0(3) . .
C4 O1 Sm1 Co1 40.0(3) . .
C12 O6 Sm1 O1 74.4(3) . .
C12 O6 Sm1 O11 175.1(3) . 2_566
C12 O6 Sm1 O10 -13.9(3) . .
C12 O6 Sm1 O4 -106.9(3) . .
C12 O6 Sm1 N2 -87.1(3) . .
C12 O6 Sm1 O5 51.9(3) . .
C12 O6 Sm1 O11 101.6(3) . .
C12 O6 Sm1 Co1 -44.7(3) . .
Co1 O10 Sm1 O1 168.83(10) . .
Co2 O10 Sm1 O1 28.56(11) 2_666 .
Co1 O10 Sm1 O11 10.0(5) . 2_566
Co2 O10 Sm1 O11 -130.2(4) 2_666 2_566
Co1 O10 Sm1 O6 -51.35(10) . .
Co2 O10 Sm1 O6 168.38(11) 2_666 .
Co1 O10 Sm1 O4 89.53(11) . .
Co2 O10 Sm1 O4 -50.75(12) 2_666 .
Co1 O10 Sm1 N2 18.89(10) . .
Co2 O10 Sm1 N2 -121.38(13) 2_666 .
Co1 O10 Sm1 O5 -120.09(12) . .
Co2 O10 Sm1 O5 99.63(13) 2_666 .
Co1 O10 Sm1 O11 -119.91(9) . .
Co2 O10 Sm1 O11 99.82(11) 2_666 .
Co2 O10 Sm1 Co1 -140.28(16) 2_666 .
C25 O4 Sm1 O1 -60.3(3) . .
C25 O4 Sm1 O11 -161.2(3) . 2_566
C25 O4 Sm1 O6 120.5(3) . .
C25 O4 Sm1 O10 29.0(3) . .
C25 O4 Sm1 N2 100.9(3) . .
C25 O4 Sm1 O5 -23.2(4) . .
C25 O4 Sm1 O11 -105.2(3) . .
C25 O4 Sm1 Co1 66.1(3) . .
N3 N2 Sm1 O1 59.1(4) . .
Co1 N2 Sm1 O1 -81.74(18) . .
N3 N2 Sm1 O11 -58.6(4) . 2_566
Co1 N2 Sm1 O11 160.60(11) . 2_566
N3 N2 Sm1 O6 -142.5(4) . .
Co1 N2 Sm1 O6 76.68(12) . .
N3 N2 Sm1 O10 123.0(4) . .
Co1 N2 Sm1 O10 -17.82(10) . .
N3 N2 Sm1 O4 24.6(4) . .
Co1 N2 Sm1 O4 -116.25(13) . .
N3 N2 Sm1 O5 169.6(4) . .
Co1 N2 Sm1 O5 28.77(16) . .
N3 N2 Sm1 O11 -129.5(4) . .
Co1 N2 Sm1 O11 89.68(15) . .
N3 N2 Sm1 Co1 140.8(5) . .
C8 O5 Sm1 O1 -83.4(2) . .
C8 O5 Sm1 O11 8.1(3) . 2_566
C8 O5 Sm1 O6 81.6(2) . .
C8 O5 Sm1 O10 179.1(3) . .
C8 O5 Sm1 O4 -121.8(2) . .
C8 O5 Sm1 N2 129.8(2) . .
C8 O5 Sm1 O11 -0.7(2) . .
C8 O5 Sm1 Co1 147.7(2) . .
C8 O11 Sm1 O1 82.5(2) . .
Sm1 O11 Sm1 O1 -106.11(11) 2_566 .
C8 O11 Sm1 O11 -171.4(3) . 2_566
Sm1 O11 Sm1 O11 0.0 2_566 2_566
C8 O11 Sm1 O6 -79.5(2) . .
Sm1 O11 Sm1 O6 91.86(11) 2_566 .
C8 O11 Sm1 O10 0.4(2) . .
Sm1 O11 Sm1 O10 171.77(9) 2_566 .
C8 O11 Sm1 O4 129.1(2) . .
Sm1 O11 Sm1 O4 -59.59(17) 2_566 .
C8 O11 Sm1 N2 -92.5(2) . .
Sm1 O11 Sm1 N2 78.89(15) 2_566 .
C8 O11 Sm1 O5 0.7(2) . .
Sm1 O11 Sm1 O5 172.00(16) 2_566 .
C8 O11 Sm1 Co1 -40.1(2) . .
Sm1 O11 Sm1 Co1 131.30(7) 2_566 .
O9 Co1 Sm1 O1 62.33(11) 2_666 .
O10 Co1 Sm1 O1 -13.86(12) . .
N5 Co1 Sm1 O1 -39.98(15) 2_666 .
O7 Co1 Sm1 O1 -112.21(11) . .
N6 Co1 Sm1 O1 162.97(12) 1_556 .
N2 Co1 Sm1 O1 136.95(14) . .
O9 Co1 Sm1 O11 -101.38(12) 2_666 2_566
O10 Co1 Sm1 O11 -177.56(13) . 2_566
N5 Co1 Sm1 O11 156.32(15) 2_666 2_566
O7 Co1 Sm1 O11 84.08(11) . 2_566
N6 Co1 Sm1 O11 -0.74(13) 1_556 2_566
N2 Co1 Sm1 O11 -26.75(15) . 2_566
O9 Co1 Sm1 O6 -161.93(10) 2_666 .
O10 Co1 Sm1 O6 121.88(12) . .
N5 Co1 Sm1 O6 95.76(15) 2_666 .
O7 Co1 Sm1 O6 23.53(9) . .
N6 Co1 Sm1 O6 -61.30(12) 1_556 .
N2 Co1 Sm1 O6 -87.31(14) . .
O9 Co1 Sm1 O10 76.19(13) 2_666 .
N5 Co1 Sm1 O10 -26.12(16) 2_666 .
O7 Co1 Sm1 O10 -98.35(12) . .
N6 Co1 Sm1 O10 176.83(14) 1_556 .
N2 Co1 Sm1 O10 150.81(16) . .
O9 Co1 Sm1 O4 -15.88(10) 2_666 .
O10 Co1 Sm1 O4 -92.07(12) . .
N5 Co1 Sm1 O4 -118.19(15) 2_666 .
O7 Co1 Sm1 O4 169.57(10) . .
N6 Co1 Sm1 O4 84.75(12) 1_556 .
N2 Co1 Sm1 O4 58.74(14) . .
O9 Co1 Sm1 N2 -74.62(15) 2_666 .
O10 Co1 Sm1 N2 -150.81(16) . .
N5 Co1 Sm1 N2 -176.93(18) 2_666 .
O7 Co1 Sm1 N2 110.83(14) . .
N6 Co1 Sm1 N2 26.01(15) 1_556 .
O9 Co1 Sm1 O5 128.97(10) 2_666 .
O10 Co1 Sm1 O5 52.78(12) . .
N5 Co1 Sm1 O5 26.66(14) 2_666 .
O7 Co1 Sm1 O5 -45.57(9) . .
N6 Co1 Sm1 O5 -130.40(12) 1_556 .
N2 Co1 Sm1 O5 -156.41(14) . .
O9 Co1 Sm1 O11 157.29(10) 2_666 .
O10 Co1 Sm1 O11 81.11(12) . .
N5 Co1 Sm1 O11 54.99(15) 2_666 .
O7 Co1 Sm1 O11 -17.25(10) . .
N6 Co1 Sm1 O11 -102.07(12) 1_556 .
N2 Co1 Sm1 O11 -128.08(14) . .
