#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338970.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_4338970
loop_
_publ_author_name
'Domingos, Angela'
'Lopes, Irene'
'Waerenborgh, João C'
'Marques, Noémia'
'Lin, G. Y.'
'Zhang, X. W.'
'Takats, Josef'
'McDonald, Robert'
'Hillier, Anna C.'
'Sella, Andrea'
'Elsegood, Mark R. J.'
'Day, Victor W.'
_publ_section_title
;
 Trapping of anionic organic radicals by (TpMe2)2Ln (Ln = Sm, Eu).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9415
_journal_page_last               9424
_journal_paper_doi               10.1021/ic701364k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(C43 H54 B2 N12 O Sm), C7 H8'
_chemical_formula_sum            'C93 H116 B4 N24 O2 Sm2'
_chemical_formula_weight         1946.04
_chemical_name_systematic
;
 Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)-
              samarium(III)benzophenone ketyl
;
_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                73.050(11)
_cell_angle_beta                 86.620(10)
_cell_angle_gamma                67.920(10)
_cell_formula_units_Z            1
_cell_length_a                   11.108(2)
_cell_length_b                   13.5320(19)
_cell_length_c                   17.7880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      7.3
_cell_volume                     2366.2(6)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    ORTEP(Johnson,1976)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86(Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω-2\qscans
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8423
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.70
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7222
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'empirical via ψ-scan North et al (1968)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+3.7440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                6757
_reflns_number_total             7807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701364k-file001.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338970
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 0.04265(2) 0.319269(19) 0.274560(14) 0.03325(8) Uani 1 1 d .
O1 O 0.1507(3) 0.1395(2) 0.29441(19) 0.0440(8) Uani 1 1 d .
N11 N -0.2326(4) 0.4680(3) 0.1443(2) 0.0409(9) Uani 1 1 d .
N12 N -0.1478(3) 0.4907(3) 0.1840(2) 0.0391(9) Uani 1 1 d .
N21 N -0.0919(4) 0.2802(3) 0.1274(2) 0.0498(10) Uani 1 1 d .
N22 N 0.0232(4) 0.2859(3) 0.1451(2) 0.0495(10) Uani 1 1 d .
N31 N -0.2432(4) 0.2941(3) 0.2407(2) 0.0457(10) Uani 1 1 d .
N32 N -0.1552(4) 0.2718(3) 0.3017(2) 0.0428(9) Uani 1 1 d .
N41 N 0.2583(4) 0.3374(3) 0.3966(2) 0.0447(9) Uani 1 1 d .
N42 N 0.2054(4) 0.2609(3) 0.3943(2) 0.0465(10) Uani 1 1 d .
N51 N 0.2160(4) 0.4845(3) 0.2634(2) 0.0436(9) Uani 1 1 d .
N52 N 0.1545(4) 0.4534(3) 0.2143(2) 0.0407(9) Uani 1 1 d .
N61 N 0.0482(4) 0.5055(3) 0.3686(2) 0.0422(9) Uani 1 1 d .
N62 N -0.0366(4) 0.4601(3) 0.3523(2) 0.0416(9) Uani 1 1 d .
C1 C 0.2039(5) 0.0410(4) 0.2815(3) 0.0454(11) Uani 1 1 d .
C1A C 0.1186(5) -0.0075(4) 0.2608(3) 0.0489(12) Uani 1 1 d .
C2A C -0.0006(6) 0.0106(5) 0.2934(5) 0.080(2) Uani 1 1 d .
H2A H -0.0248 0.0537 0.3281 0.096 Uiso 1 1 calc R
C3A C -0.0841(7) -0.0334(6) 0.2759(6) 0.112(3) Uani 1 1 d .
H3A H -0.1635 -0.0199 0.2993 0.135 Uiso 1 1 calc R
C4A C -0.0549(8) -0.0952(6) 0.2263(5) 0.099(3) Uani 1 1 d .
H4A H -0.1131 -0.1244 0.2153 0.119 Uiso 1 1 calc R
C5A C 0.0635(8) -0.1153(6) 0.1912(5) 0.089(2) Uani 1 1 d .
H5A H 0.0849 -0.1573 0.1558 0.107 Uiso 1 1 calc R
C6A C 0.1496(6) -0.0723(5) 0.2093(4) 0.0676(16) Uani 1 1 d .
H6A H 0.2296 -0.0871 0.1865 0.081 Uiso 1 1 calc R
C1B C 0.3444(4) -0.0147(4) 0.2917(3) 0.0453(11) Uani 1 1 d .
C2B C 0.4223(5) 0.0431(4) 0.2996(3) 0.0532(13) Uani 1 1 d .
H2B H 0.3828 0.1173 0.2992 0.064 Uiso 1 1 calc R
C3B C 0.5566(5) -0.0078(5) 0.3081(3) 0.0575(14) Uani 1 1 d .
H3B H 0.6057 0.0328 0.3131 0.069 Uiso 1 1 calc R
C4B C 0.6182(6) -0.1170(5) 0.3092(4) 0.0666(16) Uani 1 1 d .
H4B H 0.7085 -0.1502 0.3136 0.080 Uiso 1 1 calc R
C5B C 0.5448(6) -0.1761(5) 0.3039(4) 0.0704(17) Uani 1 1 d .
H5B H 0.5863 -0.2506 0.3056 0.084 Uiso 1 1 calc R
C6B C 0.4115(5) -0.1286(4) 0.2960(3) 0.0586(14) Uani 1 1 d .
H6B H 0.3644 -0.1717 0.2933 0.070 Uiso 1 1 calc R
C13 C -0.1873(4) 0.6020(4) 0.1623(3) 0.0391(10) Uani 1 1 d .
C14 C -0.2945(5) 0.6496(4) 0.1093(3) 0.0491(12) Uani 1 1 d .
H14 H -0.3401 0.7252 0.0856 0.059 Uiso 1 1 calc R
C15 C -0.3197(4) 0.5627(4) 0.0992(3) 0.0457(11) Uani 1 1 d .
C16 C -0.4255(5) 0.5680(5) 0.0470(4) 0.0713(17) Uani 1 1 d .
H16A H -0.3876 0.5222 0.0130 0.107 Uiso 1 1 calc R
H16B H -0.4702 0.6437 0.0158 0.107 Uiso 1 1 calc R
H16C H -0.4861 0.5415 0.0790 0.107 Uiso 1 1 calc R
C17 C -0.1221(5) 0.6650(4) 0.1896(3) 0.0548(13) Uani 1 1 d .
H17A H -0.0620 0.6158 0.2335 0.082 Uiso 1 1 calc R
H17B H -0.1864 0.7249 0.2055 0.082 Uiso 1 1 calc R
H17C H -0.0759 0.6949 0.1475 0.082 Uiso 1 1 calc R
C23 C 0.1142(6) 0.2285(4) 0.1053(3) 0.0593(15) Uani 1 1 d .
C24 C 0.0579(7) 0.1845(5) 0.0628(3) 0.0721(18) Uani 1 1 d .
H24 H 0.1000 0.1414 0.0298 0.087 Uiso 1 1 calc R
C25 C -0.0699(7) 0.2158(4) 0.0782(3) 0.0662(17) Uani 1 1 d .
C26 C -0.1726(8) 0.1853(6) 0.0517(4) 0.103(3) Uani 1 1 d .
H26A H -0.2464 0.2518 0.0284 0.154 Uiso 1 1 calc R
H26B H -0.1986 0.1389 0.0960 0.154 Uiso 1 1 calc R
H26C H -0.1388 0.1456 0.0135 0.154 Uiso 1 1 calc R
C27 C 0.2522(6) 0.2166(5) 0.1112(4) 0.081(2) Uani 1 1 d .
H27A H 0.2613 0.2551 0.1467 0.121 Uiso 1 1 calc R
H27B H 0.2779 0.2479 0.0601 0.121 Uiso 1 1 calc R
H27C H 0.3065 0.1390 0.1305 0.121 Uiso 1 1 calc R
C33 C -0.2004(5) 0.2245(4) 0.3680(3) 0.0487(12) Uani 1 1 d .
C34 C -0.3169(5) 0.2173(4) 0.3514(4) 0.0566(14) Uani 1 1 d .
H34 H -0.3679 0.1878 0.3872 0.068 Uiso 1 1 calc R
C35 C -0.3415(5) 0.2624(4) 0.2715(4) 0.0550(14) Uani 1 1 d .
C36 C -0.4562(6) 0.2782(6) 0.2212(4) 0.089(2) Uani 1 1 d .
H36A H -0.4861 0.3515 0.1845 0.133 Uiso 1 1 calc R
H36B H -0.5252 0.2695 0.2542 0.133 Uiso 1 1 calc R
H36C H -0.4301 0.2236 0.1929 0.133 Uiso 1 1 calc R
C37 C -0.1285(6) 0.1900(5) 0.4450(3) 0.0689(16) Uani 1 1 d .
H37A H -0.0732 0.2311 0.4412 0.103 Uiso 1 1 calc R
H37B H -0.0764 0.1117 0.4588 0.103 Uiso 1 1 calc R
H37C H -0.1894 0.2049 0.4847 0.103 Uiso 1 1 calc R
C43 C 0.2748(5) 0.1667(4) 0.4481(3) 0.0521(13) Uani 1 1 d .
C44 C 0.3732(5) 0.1800(5) 0.4828(3) 0.0583(14) Uani 1 1 d .
H44 H 0.4356 0.1256 0.5211 0.070 Uiso 1 1 calc R
C45 C 0.3618(5) 0.2872(5) 0.4508(3) 0.0522(13) Uani 1 1 d .
C46 C 0.4406(5) 0.3464(6) 0.4687(4) 0.0721(18) Uani 1 1 d .
H46A H 0.4765 0.3771 0.4213 0.108 Uiso 1 1 calc R
H46B H 0.5100 0.2949 0.5068 0.108 Uiso 1 1 calc R
H46C H 0.3862 0.4054 0.4894 0.108 Uiso 1 1 calc R
C47 C 0.2415(6) 0.0648(5) 0.4687(4) 0.0719(17) Uani 1 1 d .
H47A H 0.1664 0.0792 0.4369 0.108 Uiso 1 1 calc R
H47B H 0.2232 0.0459 0.5233 0.108 Uiso 1 1 calc R
H47C H 0.3137 0.0039 0.4590 0.108 Uiso 1 1 calc R
C53 C 0.1726(5) 0.5060(4) 0.1397(3) 0.0464(12) Uani 1 1 d .
C54 C 0.2455(5) 0.5683(5) 0.1421(3) 0.0593(14) Uani 1 1 d .
H54 H 0.2718 0.6121 0.0990 0.071 Uiso 1 1 calc R
C55 C 0.2717(5) 0.5536(4) 0.2194(3) 0.0552(13) Uani 1 1 d .
C56 C 0.3506(7) 0.6009(6) 0.2545(4) 0.093(2) Uani 1 1 d .
H56A H 0.4171 0.5413 0.2910 0.139 Uiso 1 1 calc R
H56B H 0.2946 0.6514 0.2815 0.139 Uiso 1 1 calc R
H56C H 0.3902 0.6400 0.2133 0.139 Uiso 1 1 calc R
C57 C 0.1092(6) 0.5043(5) 0.0690(3) 0.0590(14) Uani 1 1 d .
H57A H 0.0474 0.4693 0.0851 0.088 Uiso 1 1 calc R
H57B H 0.1741 0.4633 0.0397 0.088 Uiso 1 1 calc R
H57C H 0.0653 0.5793 0.0364 0.088 Uiso 1 1 calc R
C63 C -0.1535(5) 0.5193(4) 0.3744(3) 0.0459(11) Uani 1 1 d .
C64 C -0.1440(5) 0.5994(4) 0.4050(3) 0.0520(13) Uani 1 1 d .
H64 H -0.2103 0.6496 0.4250 0.062 Uiso 1 1 calc R
C65 C -0.0160(5) 0.5891(4) 0.3997(3) 0.0502(13) Uani 1 1 d .
C66 C 0.0446(6) 0.6589(5) 0.4229(4) 0.0688(17) Uani 1 1 d .
H66A H 0.1207 0.6112 0.4570 0.103 Uiso 1 1 calc R
H66B H -0.0168 0.7064 0.4500 0.103 Uiso 1 1 calc R
H66C H 0.0685 0.7038 0.3766 0.103 Uiso 1 1 calc R
C67 C -0.2737(5) 0.4980(5) 0.3650(4) 0.0608(15) Uani 1 1 d .
H67A H -0.2816 0.4941 0.3126 0.091 Uiso 1 1 calc R
H67B H -0.3485 0.5575 0.3741 0.091 Uiso 1 1 calc R
H67C H -0.2682 0.4287 0.4023 0.091 Uiso 1 1 calc R
B1 B -0.2218(6) 0.3484(5) 0.1541(3) 0.0452(13) Uani 1 1 d .
H1 H -0.2915 0.3521 0.1207 0.054 Uiso 1 1 calc R
B2 B 0.1944(6) 0.4612(5) 0.3526(3) 0.0464(13) Uani 1 1 d .
H2 H 0.2357 0.5010 0.3735 0.056 Uiso 1 1 calc R
C1S C 0.4559(12) 0.9468(8) 0.0579(6) 0.150(5) Uani 1 1 d D
C2S C 0.5451(18) 0.9617(16) 0.1004(12) 0.172(14) Uani 0.50 1 d PD
C3S C 0.6278(13) 1.0188(13) 0.0736(10) 0.187(6) Uani 1 1 d D
C4S C 0.3709(17) 0.9349(16) 0.0093(11) 0.131(8) Uani 0.50 1 d PD
C5S C 0.4642(12) 0.9950(11) -0.0229(7) 0.166(14) Uani 0.50 1 d PD
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'
B B 0.0013 0.0007 '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'
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
O1 Sm1 N32 85.86(12) . .
O1 Sm1 N22 74.87(12) . .
N32 Sm1 N22 83.23(13) . .
O1 Sm1 N52 119.32(12) . .
N32 Sm1 N52 152.22(12) . .
N22 Sm1 N52 91.90(13) . .
O1 Sm1 N62 139.45(12) . .
N32 Sm1 N62 91.62(12) . .
N22 Sm1 N62 145.03(13) . .
N52 Sm1 N62 76.81(12) . .
O1 Sm1 N42 75.60(12) . .
N32 Sm1 N42 116.96(13) . .
N22 Sm1 N42 142.55(13) . .
N52 Sm1 N42 82.95(12) . .
N62 Sm1 N42 69.65(12) . .
O1 Sm1 N12 141.46(11) . .
N32 Sm1 N12 74.57(12) . .
N22 Sm1 N12 70.15(12) . .
N52 Sm1 N12 78.04(12) . .
N62 Sm1 N12 75.12(11) . .
N42 Sm1 N12 142.91(11) . .
O1 Sm1 B2 116.40(12) . .
N32 Sm1 B2 135.82(13) . .
N22 Sm1 B2 137.42(13) . .
N52 Sm1 B2 45.95(12) . .
N62 Sm1 B2 46.13(12) . .
N42 Sm1 B2 45.57(13) . .
N12 Sm1 B2 100.40(12) . .
O1 Sm1 B1 97.52(12) . .
N32 Sm1 B1 45.91(13) . .
N22 Sm1 B1 45.30(13) . .
N52 Sm1 B1 114.09(12) . .
N62 Sm1 B1 109.46(12) . .
N42 Sm1 B1 162.60(13) . .
N12 Sm1 B1 45.48(12) . .
B2 Sm1 B1 145.79(13) . .
C1 O1 Sm1 161.0(3) . .
C15 N11 N12 110.2(4) . .
C15 N11 B1 127.8(4) . .
N12 N11 B1 122.0(4) . .
C13 N12 N11 105.5(3) . .
C13 N12 Sm1 136.9(3) . .
N11 N12 Sm1 117.6(3) . .
C25 N21 N22 108.9(5) . .
C25 N21 B1 128.4(5) . .
N22 N21 B1 122.4(4) . .
C23 N22 N21 107.4(4) . .
C23 N22 Sm1 129.9(4) . .
N21 N22 Sm1 116.4(3) . .
C35 N31 N32 108.5(4) . .
C35 N31 B1 130.0(4) . .
N32 N31 B1 121.4(4) . .
C33 N32 N31 106.7(4) . .
C33 N32 Sm1 132.6(3) . .
N31 N32 Sm1 120.7(3) . .
C45 N41 N42 109.4(4) . .
C45 N41 B2 127.4(4) . .
N42 N41 B2 122.6(4) . .
C43 N42 N41 105.8(4) . .
C43 N42 Sm1 136.7(3) . .
N41 N42 Sm1 115.8(3) . .
C55 N51 N52 109.2(4) . .
C55 N51 B2 127.5(4) . .
N52 N51 B2 122.1(4) . .
C53 N52 N51 106.5(4) . .
C53 N52 Sm1 134.5(3) . .
N51 N52 Sm1 119.0(3) . .
C65 N61 N62 109.9(4) . .
C65 N61 B2 127.6(4) . .
N62 N61 B2 122.5(4) . .
C63 N62 N61 105.4(4) . .
C63 N62 Sm1 135.2(3) . .
N61 N62 Sm1 118.6(3) . .
O1 C1 C1B 118.0(4) . .
O1 C1 C1A 118.4(4) . .
C1B C1 C1A 123.5(4) . .
C2A C1A C6A 116.8(5) . .
C2A C1A C1 119.3(5) . .
C6A C1A C1 123.9(5) . .
C3A C2A C1A 121.5(6) . .
C4A C3A C2A 121.9(7) . .
C3A C4A C5A 119.1(6) . .
C6A C5A C4A 119.5(6) . .
C5A C6A C1A 121.2(6) . .
C2B C1B C6B 115.9(4) . .
C2B C1B C1 120.4(4) . .
C6B C1B C1 123.7(4) . .
C3B C2B C1B 121.5(5) . .
C4B C3B C2B 120.9(5) . .
C5B C4B C3B 118.9(5) . .
C4B C5B C6B 121.8(5) . .
C5B C6B C1B 121.0(5) . .
N12 C13 C14 110.2(4) . .
N12 C13 C17 124.6(4) . .
C14 C13 C17 125.2(4) . .
C15 C14 C13 105.9(4) . .
N11 C15 C14 108.2(4) . .
N11 C15 C16 124.0(5) . .
C14 C15 C16 127.9(5) . .
N22 C23 C24 108.9(6) . .
N22 C23 C27 121.8(5) . .
C24 C23 C27 129.2(5) . .
C25 C24 C23 107.4(5) . .
C24 C25 N21 107.4(5) . .
C24 C25 C26 129.4(6) . .
N21 C25 C26 123.1(6) . .
N32 C33 C34 110.0(5) . .
N32 C33 C37 120.5(5) . .
C34 C33 C37 129.5(5) . .
C35 C34 C33 106.0(5) . .
N31 C35 C34 108.7(5) . .
N31 C35 C36 122.2(5) . .
C34 C35 C36 129.1(5) . .
N42 C43 C44 110.5(5) . .
N42 C43 C47 122.6(5) . .
C44 C43 C47 126.8(5) . .
C45 C44 C43 107.1(4) . .
C44 C45 N41 107.1(5) . .
C44 C45 C46 129.4(5) . .
N41 C45 C46 123.5(5) . .
N52 C53 C54 109.0(4) . .
N52 C53 C57 123.4(4) . .
C54 C53 C57 127.3(5) . .
C55 C54 C53 107.4(4) . .
N51 C55 C54 108.0(4) . .
N51 C55 C56 123.1(5) . .
C54 C55 C56 128.9(5) . .
N62 C63 C64 110.6(4) . .
N62 C63 C67 122.5(4) . .
C64 C63 C67 126.8(4) . .
C65 C64 C63 105.7(4) . .
N61 C65 C64 108.4(4) . .
N61 C65 C66 124.5(5) . .
C64 C65 C66 127.1(5) . .
N21 B1 N11 111.3(4) . .
N21 B1 N31 112.0(4) . .
N11 B1 N31 109.3(4) . .
N21 B1 Sm1 69.3(2) . .
N11 B1 Sm1 74.9(2) . .
N31 B1 Sm1 71.9(2) . .
N41 B2 N61 110.2(4) . .
N41 B2 N51 111.7(4) . .
N61 B2 N51 111.7(4) . .
N41 B2 Sm1 73.0(2) . .
N61 B2 Sm1 72.2(2) . .
N51 B2 Sm1 71.9(2) . .
C2S C1S C4S 175.2(11) . .
C2S C1S C5S 56.7(12) . 2_675
C4S C1S C5S 118.6(11) . 2_675
C2S C1S C5S 109.0(13) . .
C4S C1S C5S 66.3(11) . .
C5S C1S C5S 52.3(11) 2_675 .
C5S C2S C1S 62.3(9) 2_675 .
C5S C2S C3S 66.9(10) 2_675 .
C1S C2S C3S 129.2(16) . .
C2S C3S C4S 117.6(14) . 2_675
C2S C3S C5S 54.4(12) . 2_675
C4S C3S C5S 63.2(10) 2_675 2_675
C1S C4S C3S 117.8(13) . 2_675
C1S C4S C5S 57.1(7) . .
C3S C4S C5S 60.7(8) 2_675 .
C5S C5S C2S 124.9(11) 2_675 2_675
C5S C5S C1S 64.0(7) 2_675 2_675
C2S C5S C1S 61.0(7) 2_675 2_675
C5S C5S C1S 63.7(9) 2_675 .
C2S C5S C1S 171.1(11) 2_675 .
C1S C5S C1S 127.7(11) 2_675 .
C5S C5S C3S 176.2(14) 2_675 2_675
C2S C5S C3S 58.7(7) 2_675 2_675
C1S C5S C3S 119.6(11) 2_675 2_675
C1S C5S C3S 112.6(10) . 2_675
C5S C5S C4S 120.3(11) 2_675 .
C2S C5S C4S 114.7(8) 2_675 .
C1S C5S C4S 175.6(11) 2_675 .
C1S C5S C4S 56.6(7) . .
C3S C5S C4S 56.1(6) 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.199(3) .
Sm1 N32 2.497(4) .
Sm1 N22 2.509(4) .
Sm1 N52 2.528(4) .
Sm1 N62 2.540(4) .
Sm1 N42 2.613(4) .
Sm1 N12 2.643(4) .
Sm1 B2 3.567(6) .
Sm1 B1 3.572(5) .
O1 C1 1.323(5) .
N11 C15 1.335(6) .
N11 N12 1.380(5) .
N11 B1 1.535(6) .
N12 C13 1.340(5) .
N21 C25 1.359(6) .
N21 N22 1.370(6) .
N21 B1 1.527(7) .
N22 C23 1.330(6) .
N31 C35 1.349(6) .
N31 N32 1.392(5) .
N31 B1 1.549(7) .
N32 C33 1.335(6) .
N41 C45 1.370(6) .
N41 N42 1.379(5) .
N41 B2 1.526(7) .
N42 C43 1.332(6) .
N51 C55 1.351(6) .
N51 N52 1.382(5) .
N51 B2 1.547(7) .
N52 C53 1.354(6) .
N61 C65 1.344(6) .
N61 N62 1.386(5) .
N61 B2 1.547(7) .
N62 C63 1.350(6) .
C1 C1B 1.451(6) .
C1 C1A 1.454(7) .
C1A C2A 1.377(7) .
C1A C6A 1.391(7) .
C2A C3A 1.368(9) .
C3A C4A 1.332(11) .
C4A C5A 1.388(10) .
C5A C6A 1.386(8) .
C1B C2B 1.403(7) .
C1B C6B 1.418(7) .
C2B C3B 1.384(7) .
C3B C4B 1.370(8) .
C4B C5B 1.362(8) .
C5B C6B 1.372(7) .
C13 C14 1.386(6) .
C13 C17 1.495(6) .
C14 C15 1.368(7) .
C15 C16 1.509(7) .
C23 C24 1.383(8) .
C23 C27 1.487(8) .
C24 C25 1.356(9) .
C25 C26 1.491(9) .
C33 C34 1.388(7) .
C33 C37 1.486(8) .
C34 C35 1.371(8) .
C35 C36 1.513(8) .
C43 C44 1.379(7) .
C43 C47 1.499(8) .
C44 C45 1.355(8) .
C45 C46 1.489(8) .
C53 C54 1.380(7) .
C53 C57 1.488(7) .
C54 C55 1.363(7) .
C55 C56 1.513(7) .
C63 C64 1.385(7) .
C63 C67 1.496(7) .
C64 C65 1.376(7) .
C65 C66 1.501(7) .
C1S C2S 1.386(10) .
C1S C4S 1.399(9) .
C1S C5S 1.404(9) 2_675
C1S C5S 1.407(10) .
C2S C5S 1.33(3) 2_675
C2S C3S 1.392(10) .
C3S C4S 1.426(10) 2_675
C3S C5S 1.499(10) 2_675
C4S C3S 1.426(10) 2_675
C4S C5S 1.53(2) .
C5S C5S 1.24(2) 2_675
C5S C2S 1.33(3) 2_675
C5S C1S 1.404(9) 2_675
C5S C3S 1.499(10) 2_675
