#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005075.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_7005075
loop_
_publ_author_name
'Zhao, Hanhua'
'Lopez, Nazario'
'Prosvirin, Andrey'
'Chifotides, Helen T.'
'Dunbar, Kim R.'
_publ_section_title
;
 Lanthanide-3d cyanometalate chains Ln(III)-M(III) (Ln=Pr, Nd, Sm, Eu,
 Gd, Tb; M=Fe) with the tridentate ligand
 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tptz): evidence of ferromagnetic
 interactions for the Sm(III)-M(III) compounds (M=Fe, Cr).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              878
_journal_page_last               888
_journal_paper_doi               10.1039/b616016f
_journal_year                    2007
_chemical_formula_moiety         '[Sm(tmphen)2(H2O)2Cr(CN)6]MeOH9H2O'
_chemical_formula_sum            'C39 H58 Cr N10 O12 Sm'
_chemical_formula_weight         1061.30
_chemical_name_common
;
Catena-(trans-biscyano-di-agua-bis-(3,4,7,8-tetramethyl-1,10-
phenanthroline)-tetracyano-chromium(iii)-samarium(iii) nonahydrate
;
_space_group_IT_number           2
_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                105.38(3)
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                92.76(3)
_cell_formula_units_Z            2
_cell_length_a                   13.214(3)
_cell_length_b                   13.998(3)
_cell_length_c                   14.075(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2502.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.1049
_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       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10850
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.442
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.321
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1343P)²+7.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                5299
_reflns_number_total             7067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616016f.txt
_cod_data_source_block           compound11
_cod_original_cell_volume        2502.8(9)
_cod_database_code               7005075
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.24993(6) 0.14620(5) 0.35406(6) 0.0250(3) Uani 1 1 d . . .
Cr2 Cr 0.5000 0.5000 0.5000 0.0254(7) Uani 1 2 d S . .
Cr1 Cr 0.0000 0.0000 0.0000 0.0259(7) Uani 1 2 d S . .
O2 O 0.3350(6) 0.1657(7) 0.2193(7) 0.042(2) Uani 1 1 d . . .
O1 O 0.1654(6) 0.2810(6) 0.3355(7) 0.040(2) Uani 1 1 d . . .
N9 N 0.3622(6) 0.0773(7) 0.4725(7) 0.027(2) Uani 1 1 d . . .
N10 N 0.3189(7) -0.0242(7) 0.2828(8) 0.030(2) Uani 1 1 d . . .
N7 N 0.1810(6) 0.2175(7) 0.5235(8) 0.031(2) Uani 1 1 d . . .
N8 N 0.1393(6) 0.0265(7) 0.4234(8) 0.029(2) Uani 1 1 d . . .
N2 N 0.3829(7) 0.2836(7) 0.4264(7) 0.028(2) Uani 1 1 d . . .
C18 C 0.1572(8) 0.1539(9) 0.5793(9) 0.026(3) Uani 1 1 d . . .
N1 N 0.1170(7) 0.0738(7) 0.2158(8) 0.030(2) Uani 1 1 d . . .
C33 C 0.3438(8) -0.0787(10) 0.3479(10) 0.035(3) Uani 1 1 d . . .
C34 C 0.3621(8) -0.0243(9) 0.4486(9) 0.028(3) Uani 1 1 d . . .
C17 C 0.1376(8) 0.0532(9) 0.5250(10) 0.035(3) Uani 1 1 d . . .
C14 C 0.1026(8) -0.1209(10) 0.5205(12) 0.041(4) Uani 1 1 d . . .
C23 C 0.3816(8) 0.1276(10) 0.5659(9) 0.032(3) Uani 1 1 d . . .
H23 H 0.3842 0.1981 0.5824 0.039 Uiso 1 1 calc R . .
C16 C 0.1185(8) -0.0660(9) 0.3708(11) 0.035(3) Uani 1 1 d . . .
H16 H 0.1146 -0.0815 0.3007 0.041 Uiso 1 1 calc R . .
C6 C 0.6413(10) 0.4432(9) 0.4861(11) 0.040(3) Uani 1 1 d . . .
C25 C 0.3964(8) -0.0207(11) 0.6201(11) 0.042(4) Uani 1 1 d . . .
C15 C 0.1014(8) -0.1443(9) 0.4196(12) 0.038(3) Uani 1 1 d . . .
C10 C 0.1543(9) 0.1837(10) 0.6827(11) 0.041(3) Uani 1 1 d . . .
C7 C 0.1989(8) 0.3119(9) 0.5740(9) 0.028(3) Uani 1 1 d . . .
H7 H 0.2154 0.3576 0.5369 0.034 Uiso 1 1 calc R . .
C29 C 0.3450(9) -0.1810(10) 0.3163(11) 0.040(3) Uani 1 1 d . . .
C2 C 0.4274(8) 0.3598(9) 0.4523(9) 0.026(3) Uani 1 1 d . . .
C1 C 0.0716(8) 0.0484(9) 0.1407(9) 0.027(3) Uani 1 1 d . . .
C24 C 0.3990(8) 0.0800(13) 0.6439(10) 0.046(4) Uani 1 1 d . . .
C27 C 0.3828(9) -0.1824(12) 0.4867(14) 0.048(4) Uani 1 1 d . . .
H27 H 0.3962 -0.2190 0.5334 0.058 Uiso 1 1 calc R . .
C32 C 0.3014(8) -0.0732(9) 0.1878(10) 0.032(3) Uani 1 1 d . . .
H32 H 0.2870 -0.0353 0.1426 0.038 Uiso 1 1 calc R . .
C9 C 0.1758(9) 0.2839(12) 0.7323(10) 0.047(4) Uani 1 1 d . . .
C13 C 0.1182(8) -0.0195(11) 0.5787(11) 0.040(4) Uani 1 1 d . . .
N3 N -0.0024(11) 0.2237(11) -0.0195(11) 0.066(4) Uani 1 1 d . . .
C5 C 0.4994(9) 0.5129(10) 0.3552(11) 0.039(3) Uani 1 1 d . . .
C12 C 0.1174(9) 0.0142(13) 0.6825(12) 0.047(4) Uani 1 1 d . . .
H12 H 0.1051 -0.0336 0.7183 0.057 Uiso 1 1 calc R . .
C8 C 0.1960(9) 0.3503(10) 0.6743(11) 0.045(4) Uani 1 1 d . . .
C11 C 0.1328(9) 0.1082(13) 0.7326(12) 0.046(4) Uani 1 1 d . . .
H11 H 0.1297 0.1263 0.8023 0.055 Uiso 1 1 calc R . .
C3 C 0.0003(9) 0.1427(12) -0.0125(10) 0.043(3) Uani 1 1 d . . .
C21 C 0.0865(12) -0.2028(11) 0.5723(14) 0.061(5) Uani 1 1 d . . .
H21A H 0.0139 -0.2216 0.5701 0.091 Uiso 1 1 calc R . .
H21B H 0.1128 -0.1788 0.6413 0.091 Uiso 1 1 calc R . .
H21C H 0.1226 -0.2608 0.5390 0.091 Uiso 1 1 calc R . .
C28 C 0.3658(9) -0.2307(11) 0.3934(13) 0.047(4) Uani 1 1 d . . .
H28 H 0.3671 -0.3010 0.3752 0.056 Uiso 1 1 calc R . .
C26 C 0.3820(9) -0.0767(10) 0.5210(11) 0.038(3) Uani 1 1 d . . .
C4 C -0.1417(10) 0.0147(11) 0.0573(10) 0.042(3) Uani 1 1 d . . .
N5 N 0.5014(10) 0.5210(10) 0.2772(10) 0.060(4) Uani 1 1 d . . .
C31 C 0.3028(9) -0.1751(11) 0.1503(10) 0.045(4) Uani 1 1 d . . .
C36 C 0.4125(11) -0.0747(14) 0.7015(12) 0.059(5) Uani 1 1 d . . .
H36A H 0.4853 -0.0794 0.7144 0.089 Uiso 1 1 calc R . .
H36B H 0.3791 -0.1415 0.6798 0.089 Uiso 1 1 calc R . .
H36C H 0.3833 -0.0373 0.7621 0.089 Uiso 1 1 calc R . .
C30 C 0.3243(10) -0.2310(11) 0.2167(13) 0.053(4) Uani 1 1 d . . .
C35 C 0.4119(10) 0.1467(14) 0.7481(10) 0.060(5) Uani 1 1 d . . .
H35A H 0.3527 0.1363 0.7845 0.090 Uiso 1 1 calc R . .
H35B H 0.4183 0.2162 0.7462 0.090 Uiso 1 1 calc R . .
H35C H 0.4732 0.1308 0.7812 0.090 Uiso 1 1 calc R . .
C22 C 0.0877(10) -0.2499(10) 0.3496(14) 0.061(5) Uani 1 1 d . . .
H22A H 0.1458 -0.2878 0.3601 0.091 Uiso 1 1 calc R . .
H22B H 0.0836 -0.2461 0.2810 0.091 Uiso 1 1 calc R . .
H22C H 0.0251 -0.2831 0.3632 0.091 Uiso 1 1 calc R . .
N4 N -0.2218(10) 0.0196(13) 0.0841(11) 0.076(5) Uani 1 1 d . . .
N6 N 0.7233(10) 0.4151(11) 0.4782(13) 0.077(5) Uani 1 1 d . . .
C20 C 0.1761(15) 0.3206(15) 0.8402(12) 0.080(6) Uani 1 1 d . . .
H20A H 0.2295 0.3738 0.8638 0.119 Uiso 1 1 calc R . .
H20B H 0.1890 0.2661 0.8699 0.119 Uiso 1 1 calc R . .
H20C H 0.1101 0.3463 0.8588 0.119 Uiso 1 1 calc R . .
C37 C 0.3225(16) -0.3422(12) 0.1827(16) 0.087(6) Uani 1 1 d . . .
H37A H 0.2801 -0.3659 0.1212 0.130 Uiso 1 1 calc R . .
H37B H 0.2946 -0.3704 0.2334 0.130 Uiso 1 1 calc R . .
H37C H 0.3918 -0.3628 0.1713 0.130 Uiso 1 1 calc R . .
C38 C 0.2810(13) -0.2236(13) 0.0415(12) 0.071(5) Uani 1 1 d . . .
H38A H 0.2668 -0.1727 0.0074 0.107 Uiso 1 1 calc R . .
H38B H 0.2219 -0.2710 0.0322 0.107 Uiso 1 1 calc R . .
H38C H 0.3400 -0.2587 0.0143 0.107 Uiso 1 1 calc R . .
C19 C 0.2186(13) 0.4567(13) 0.7239(13) 0.073(5) Uani 1 1 d . . .
H19A H 0.2779 0.4645 0.7703 0.110 Uiso 1 1 calc R . .
H19B H 0.1600 0.4837 0.7599 0.110 Uiso 1 1 calc R . .
H19C H 0.2330 0.4926 0.6744 0.110 Uiso 1 1 calc R . .
O5 O 0.5849(17) 0.5790(18) 0.1191(17) 0.154(8) Uani 1 1 d . . .
O6 O 0.7478(18) 0.859(3) 0.641(3) 0.32(4) Uani 1 1 d . . .
O10 O -0.0835(16) 0.3835(18) -0.0771(19) 0.154(8) Uani 1 1 d . . .
O3 O 0.153(3) 0.672(3) 0.718(4) 0.38(3) Uani 1 1 d . . .
O4 O 0.337(3) -0.224(5) -0.178(4) 0.49(5) Uani 1 1 d . . .
O7 O 0.911(4) 0.450(2) 0.015(2) 0.35(3) Uani 1 1 d . . .
O12 O -0.5000 0.0000 0.0000 0.48(7) Uani 1 2 d S . .
O11 O 0.1221(19) -0.6065(14) 0.265(2) 0.195(12) Uani 1 1 d . . .
O8 O 0.960(5) 0.483(4) 0.458(3) 0.36(3) Uani 1 1 d . . .
O9 O 0.6218(18) -0.2357(19) -0.1063(12) 0.188(12) Uani 1 1 d . . .
C39 C 0.606(3) 0.496(2) 0.0552(18) 0.158(14) Uani 1 1 d . . .
H39A H 0.6372 0.5111 -0.0014 0.237 Uiso 1 1 calc R . .
H39B H 0.5439 0.4537 0.0326 0.237 Uiso 1 1 calc R . .
H39C H 0.6540 0.4606 0.0871 0.237 Uiso 1 1 calc 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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
O1 Sm1 O2 84.0(3) . . ?
O1 Sm1 N2 79.7(3) . . ?
O2 Sm1 N2 75.7(3) . . ?
O1 Sm1 N1 75.6(3) . . ?
O2 Sm1 N1 79.2(3) . . ?
N2 Sm1 N1 146.3(3) . . ?
O1 Sm1 N7 76.3(3) . . ?
O2 Sm1 N7 151.1(3) . . ?
N2 Sm1 N7 80.0(3) . . ?
N1 Sm1 N7 115.2(3) . . ?
O1 Sm1 N10 151.2(3) . . ?
O2 Sm1 N10 76.4(3) . . ?
N2 Sm1 N10 114.8(3) . . ?
N1 Sm1 N10 80.1(3) . . ?
N7 Sm1 N10 129.0(3) . . ?
O1 Sm1 N8 112.9(3) . . ?
O2 Sm1 N8 145.5(3) . . ?
N2 Sm1 N8 135.0(3) . . ?
N1 Sm1 N8 76.7(3) . . ?
N7 Sm1 N8 63.1(3) . . ?
N10 Sm1 N8 75.4(3) . . ?
O1 Sm1 N9 145.3(3) . . ?
O2 Sm1 N9 112.5(3) . . ?
N2 Sm1 N9 75.7(3) . . ?
N1 Sm1 N9 135.7(3) . . ?
N7 Sm1 N9 75.7(3) . . ?
N10 Sm1 N9 63.1(3) . . ?
N8 Sm1 N9 71.1(3) . . ?
C6 Cr2 C6 180.000(2) 2_666 . ?
C6 Cr2 C2 92.1(4) 2_666 2_666 ?
C6 Cr2 C2 87.9(4) . 2_666 ?
C6 Cr2 C2 87.9(4) 2_666 . ?
C6 Cr2 C2 92.1(4) . . ?
C2 Cr2 C2 180.000(1) 2_666 . ?
C6 Cr2 C5 89.7(5) 2_666 . ?
C6 Cr2 C5 90.3(5) . . ?
C2 Cr2 C5 88.8(5) 2_666 . ?
C2 Cr2 C5 91.2(5) . . ?
C6 Cr2 C5 90.3(5) 2_666 2_666 ?
C6 Cr2 C5 89.7(5) . 2_666 ?
C2 Cr2 C5 91.2(5) 2_666 2_666 ?
C2 Cr2 C5 88.8(5) . 2_666 ?
C5 Cr2 C5 180.000(3) . 2_666 ?
C3 Cr1 C3 180.0(8) . 2 ?
C3 Cr1 C4 89.9(5) . . ?
C3 Cr1 C4 90.1(5) 2 . ?
C3 Cr1 C4 90.1(5) . 2 ?
C3 Cr1 C4 89.9(5) 2 2 ?
C4 Cr1 C4 180.000(1) . 2 ?
C3 Cr1 C1 88.8(5) . 2 ?
C3 Cr1 C1 91.2(5) 2 2 ?
C4 Cr1 C1 88.6(5) . 2 ?
C4 Cr1 C1 91.4(5) 2 2 ?
C3 Cr1 C1 91.2(5) . . ?
C3 Cr1 C1 88.8(5) 2 . ?
C4 Cr1 C1 91.4(5) . . ?
C4 Cr1 C1 88.6(5) 2 . ?
C1 Cr1 C1 180.000(1) 2 . ?
C23 N9 C34 118.5(10) . . ?
C23 N9 Sm1 121.2(8) . . ?
C34 N9 Sm1 114.6(7) . . ?
C32 N10 C33 117.6(11) . . ?
C32 N10 Sm1 121.6(7) . . ?
C33 N10 Sm1 117.4(8) . . ?
C7 N7 C18 115.0(11) . . ?
C7 N7 Sm1 122.5(7) . . ?
C18 N7 Sm1 118.5(8) . . ?
C16 N8 C17 121.6(10) . . ?
C16 N8 Sm1 120.1(8) . . ?
C17 N8 Sm1 114.2(7) . . ?
C2 N2 Sm1 163.9(8) . . ?
N7 C18 C10 123.6(12) . . ?
N7 C18 C17 114.8(11) . . ?
C10 C18 C17 121.5(11) . . ?
C1 N1 Sm1 164.9(9) . . ?
N10 C33 C29 120.8(12) . . ?
N10 C33 C34 116.2(11) . . ?
C29 C33 C34 122.9(12) . . ?
N9 C34 C33 118.7(10) . . ?
N9 C34 C26 122.1(11) . . ?
C33 C34 C26 119.2(12) . . ?
N8 C17 C18 120.2(10) . . ?
N8 C17 C13 121.4(12) . . ?
C18 C17 C13 118.3(12) . . ?
C15 C14 C13 120.8(11) . . ?
C15 C14 C21 119.9(14) . . ?
C13 C14 C21 119.2(14) . . ?
N9 C23 C24 122.8(13) . . ?
N8 C16 C15 120.2(13) . . ?
N6 C6 Cr2 177.0(11) . . ?
C24 C25 C26 120.5(12) . . ?
C24 C25 C36 120.2(15) . . ?
C26 C25 C36 119.3(13) . . ?
C14 C15 C16 119.6(12) . . ?
C14 C15 C22 125.6(12) . . ?
C16 C15 C22 114.7(13) . . ?
C9 C10 C18 118.9(11) . . ?
C9 C10 C11 123.3(14) . . ?
C18 C10 C11 117.8(13) . . ?
N7 C7 C8 126.7(12) . . ?
C33 C29 C30 120.6(12) . . ?
C33 C29 C28 115.6(14) . . ?
C30 C29 C28 123.8(13) . . ?
N2 C2 Cr2 177.0(10) . . ?
N1 C1 Cr1 175.6(10) . . ?
C25 C24 C23 118.5(13) . . ?
C25 C24 C35 124.5(14) . . ?
C23 C24 C35 116.8(14) . . ?
C28 C27 C26 122.6(13) . . ?
N10 C32 C31 125.0(12) . . ?
C10 C9 C8 117.5(13) . . ?
C10 C9 C20 122.2(14) . . ?
C8 C9 C20 120.4(15) . . ?
C12 C13 C14 126.0(12) . . ?
C12 C13 C17 117.8(13) . . ?
C14 C13 C17 116.1(13) . . ?
N5 C5 Cr2 178.4(13) . . ?
C11 C12 C13 123.7(13) . . ?
C7 C8 C9 118.2(13) . . ?
C7 C8 C19 122.6(13) . . ?
C9 C8 C19 119.0(14) . . ?
C12 C11 C10 120.8(14) . . ?
N3 C3 Cr1 178.1(12) . . ?
C27 C28 C29 122.7(13) . . ?
C25 C26 C27 125.5(12) . . ?
C25 C26 C34 117.5(12) . . ?
C27 C26 C34 117.0(13) . . ?
N4 C4 Cr1 176.3(15) . . ?
C32 C31 C30 117.6(13) . . ?
C32 C31 C38 120.9(13) . . ?
C30 C31 C38 121.5(14) . . ?
C29 C30 C31 118.4(13) . . ?
C29 C30 C37 120.7(15) . . ?
C31 C30 C37 120.9(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.306(8) . ?
Sm1 O2 2.318(8) . ?
Sm1 N2 2.509(10) . ?
Sm1 N1 2.525(10) . ?
Sm1 N7 2.555(10) . ?
Sm1 N10 2.559(10) . ?
Sm1 N8 2.580(9) . ?
Sm1 N9 2.585(9) . ?
Cr2 C6 2.062(13) 2_666 ?
Cr2 C6 2.062(13) . ?
Cr2 C2 2.071(12) 2_666 ?
Cr2 C2 2.071(12) . ?
Cr2 C5 2.093(15) . ?
Cr2 C5 2.093(15) 2_666 ?
Cr1 C3 2.051(15) . ?
Cr1 C3 2.051(15) 2 ?
Cr1 C4 2.069(13) . ?
Cr1 C4 2.069(13) 2 ?
Cr1 C1 2.082(13) 2 ?
Cr1 C1 2.082(13) . ?
N9 C23 1.323(16) . ?
N9 C34 1.372(15) . ?
N10 C32 1.334(16) . ?
N10 C33 1.378(15) . ?
N7 C7 1.329(15) . ?
N7 C18 1.369(14) . ?
N8 C16 1.318(16) . ?
N8 C17 1.381(17) . ?
N2 C2 1.154(14) . ?
C18 C10 1.408(18) . ?
C18 C17 1.418(18) . ?
N1 C1 1.153(15) . ?
C33 C29 1.383(18) . ?
C33 C34 1.423(18) . ?
C34 C26 1.428(17) . ?
C17 C13 1.440(17) . ?
C14 C15 1.37(2) . ?
C14 C13 1.44(2) . ?
C14 C21 1.526(17) . ?
C23 C24 1.443(19) . ?
C16 C15 1.455(17) . ?
C6 N6 1.171(17) . ?
C25 C24 1.36(2) . ?
C25 C26 1.41(2) . ?
C25 C36 1.543(18) . ?
C15 C22 1.54(2) . ?
C10 C9 1.40(2) . ?
C10 C11 1.440(19) . ?
C7 C8 1.374(18) . ?
C29 C30 1.40(2) . ?
C29 C28 1.46(2) . ?
C24 C35 1.51(2) . ?
C27 C28 1.31(2) . ?
C27 C26 1.43(2) . ?
C32 C31 1.385(19) . ?
C9 C8 1.41(2) . ?
C9 C20 1.47(2) . ?
C13 C12 1.41(2) . ?
N3 C3 1.166(18) . ?
C5 N5 1.134(17) . ?
C12 C11 1.32(2) . ?
C8 C19 1.48(2) . ?
C4 N4 1.138(17) . ?
C31 C30 1.40(2) . ?
C31 C38 1.51(2) . ?
C30 C37 1.50(2) . ?
O5 C39 1.32(3) . ?
O10 O7 1.39(3) 1_455 ?
O7 O10 1.39(3) 1_655 ?
O8 O8 1.52(9) 2_766 ?
