#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338973.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_4338973
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_sum            'C72 H97 B4 N24 O2 Sm2'
_chemical_formula_weight         1674.68
_chemical_name_systematic
;
 Bis[Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)samarium(III)]-
  (mu-benzoquinone)
;
_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                87.510(11)
_cell_angle_beta                 70.610(10)
_cell_angle_gamma                69.940(12)
_cell_formula_units_Z            2
_cell_length_a                   14.8630(10)
_cell_length_b                   17.717(2)
_cell_length_c                   17.932(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      8.1
_cell_volume                     4170.7(8)
_computing_cell_refinement       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_collection       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_reduction        'process-MolEN, (Fair,1990)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CAD4-Enraf Nonius'
_diffrn_measurement_method       'ω-2θ scan'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10526
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   (North,1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                5896
_reflns_number_total             10125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701364k-file001.cif
_cod_data_source_block           compound6
_cod_original_cell_volume        4170.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338973
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 0.17259(5) 0.16477(4) 0.48730(4) 0.0365(2) Uani 1 1 d .
Sm2 Sm 0.36954(5) 0.30719(4) -0.04080(4) 0.0370(2) Uani 1 1 d .
O1 O 0.2684(6) 0.1667(6) 0.3688(4) 0.054(3) Uani 1 1 d .
O2 O 0.3010(6) 0.2621(5) 0.0656(5) 0.053(2) Uani 1 1 d .
N11 N -0.0192(9) 0.3181(6) 0.4506(6) 0.053(3) Uani 1 1 d .
N12 N 0.0646(8) 0.3035(6) 0.4722(5) 0.042(3) Uani 1 1 d .
N21 N 0.0040(9) 0.1826(7) 0.3889(6) 0.047(3) Uani 1 1 d .
N22 N 0.0907(9) 0.1277(7) 0.3956(6) 0.051(3) Uani 1 1 d .
N31 N -0.0905(8) 0.2207(7) 0.5352(6) 0.049(3) Uani 1 1 d .
N32 N -0.0170(7) 0.1753(6) 0.5672(6) 0.039(3) Uani 1 1 d .
N41 N 0.3692(8) 0.1145(7) 0.5625(6) 0.045(3) Uani 1 1 d .
N42 N 0.3414(7) 0.1602(6) 0.5036(6) 0.043(3) Uani 1 1 d .
N51 N 0.2561(7) 0.0300(6) 0.6121(6) 0.046(3) Uani 1 1 d .
N52 N 0.2121(7) 0.0357(6) 0.5543(6) 0.040(3) Uani 1 1 d .
N61 N 0.1987(8) 0.1731(6) 0.6713(5) 0.043(3) Uani 1 1 d .
N62 N 0.1356(7) 0.2186(6) 0.6317(6) 0.042(3) Uani 1 1 d .
N11A N 0.5946(8) 0.1606(6) -0.0491(6) 0.051(3) Uani 1 1 d .
N12A N 0.5015(8) 0.1740(7) -0.0590(6) 0.045(3) Uani 1 1 d .
N21A N 0.6246(8) 0.2894(6) -0.0935(6) 0.042(3) Uani 1 1 d .
N22A N 0.5427(8) 0.3273(6) -0.1193(6) 0.050(3) Uani 1 1 d .
N31A N 0.5414(10) 0.2784(7) 0.0518(7) 0.052(3) Uani 1 1 d .
N32A N 0.4495(8) 0.3352(7) 0.0552(6) 0.049(3) Uani 1 1 d .
N41A N 0.3034(7) 0.3442(6) -0.2090(6) 0.038(3) Uani 1 1 d .
N42A N 0.3819(8) 0.2936(6) -0.1865(5) 0.043(3) Uani 1 1 d .
N51A N 0.2451(7) 0.4729(7) -0.1218(6) 0.046(3) Uani 1 1 d .
N52A N 0.3014(7) 0.4542(7) -0.0723(6) 0.042(3) Uani 1 1 d .
N61A N 0.1488(8) 0.3752(7) -0.0876(6) 0.049(3) Uani 1 1 d .
N62A N 0.1932(8) 0.3139(7) -0.0472(6) 0.050(3) Uani 1 1 d .
C1 C 0.2757(12) 0.1884(9) 0.2942(8) 0.049(4) Uani 1 1 d .
C2 C 0.2947(11) 0.2362(9) 0.1396(7) 0.044(3) Uani 1 1 d .
C3 C 0.3689(11) 0.1748(9) 0.1523(7) 0.056(4) Uani 1 1 d .
H3 H 0.4253 0.1463 0.1094 0.067 Uiso 1 1 calc R
C4 C 0.3635(11) 0.1522(8) 0.2295(8) 0.055(4) Uani 1 1 d .
H4 H 0.4191 0.1128 0.2375 0.066 Uiso 1 1 calc R
C5 C 0.1986(11) 0.2509(9) 0.2787(8) 0.053(4) Uani 1 1 d .
H5 H 0.1404 0.2793 0.3203 0.064 Uiso 1 1 calc R
C6 C 0.2076(11) 0.2713(9) 0.2015(8) 0.064(4) Uani 1 1 d .
H6 H 0.1527 0.3101 0.1920 0.076 Uiso 1 1 calc R
C13 C 0.0911(11) 0.3695(9) 0.4594(8) 0.058(4) Uani 1 1 d .
C14 C 0.0216(14) 0.4256(8) 0.4298(9) 0.075(5) Uani 1 1 d .
H14 H 0.0211 0.4769 0.4158 0.090 Uiso 1 1 calc R
C15 C -0.0446(15) 0.3912(9) 0.4253(10) 0.085(6) Uani 1 1 d .
C16 C -0.1366(18) 0.4279(10) 0.3998(13) 0.159(11) Uani 1 1 d .
H16A H -0.1372 0.3903 0.3632 0.238 Uiso 1 1 calc R
H16B H -0.1338 0.4764 0.3747 0.238 Uiso 1 1 calc R
H16C H -0.1974 0.4404 0.4455 0.238 Uiso 1 1 calc R
C17 C 0.1814(12) 0.3743(9) 0.4747(10) 0.089(6) Uani 1 1 d .
H17A H 0.2144 0.3246 0.4938 0.134 Uiso 1 1 calc R
H17B H 0.1601 0.4179 0.5138 0.134 Uiso 1 1 calc R
H17C H 0.2280 0.3834 0.4264 0.134 Uiso 1 1 calc R
C23 C 0.1350(11) 0.0771(8) 0.3305(7) 0.051(4) Uani 1 1 d .
C24 C 0.0813(11) 0.0991(7) 0.2798(8) 0.052(4) Uani 1 1 d .
H24 H 0.0971 0.0735 0.2305 0.062 Uiso 1 1 calc R
C25 C -0.0014(12) 0.1670(9) 0.3161(8) 0.057(4) Uani 1 1 d .
C26 C -0.0838(13) 0.2241(10) 0.2875(9) 0.085(5) Uani 1 1 d .
H26A H -0.1482 0.2386 0.3297 0.128 Uiso 1 1 calc R
H26B H -0.0873 0.1980 0.2433 0.128 Uiso 1 1 calc R
H26C H -0.0680 0.2718 0.2715 0.128 Uiso 1 1 calc R
C27 C 0.2354(10) 0.0092(8) 0.3140(8) 0.071(5) Uani 1 1 d .
H27A H 0.2665 0.0148 0.3516 0.106 Uiso 1 1 calc R
H27B H 0.2794 0.0108 0.2613 0.106 Uiso 1 1 calc R
H27C H 0.2244 -0.0414 0.3186 0.106 Uiso 1 1 calc R
C33 C -0.0677(10) 0.1600(7) 0.6386(8) 0.043(3) Uani 1 1 d .
C34 C -0.1714(11) 0.1959(8) 0.6546(9) 0.058(4) Uani 1 1 d .
H34 H -0.2231 0.1940 0.7006 0.069 Uiso 1 1 calc R
C35 C -0.1820(10) 0.2342(9) 0.5897(8) 0.056(4) Uani 1 1 d .
C36 C -0.2792(10) 0.2817(11) 0.5743(9) 0.094(6) Uani 1 1 d .
H36A H -0.2808 0.2576 0.5281 0.142 Uiso 1 1 calc R
H36B H -0.2820 0.3363 0.5659 0.142 Uiso 1 1 calc R
H36C H -0.3366 0.2815 0.6192 0.142 Uiso 1 1 calc R
C37 C -0.0146(10) 0.1082(9) 0.6912(7) 0.060(4) Uani 1 1 d .
H37A H 0.0535 0.0761 0.6596 0.091 Uiso 1 1 calc R
H37B H -0.0511 0.0735 0.7169 0.091 Uiso 1 1 calc R
H37C H -0.0125 0.1420 0.7305 0.091 Uiso 1 1 calc R
C43 C 0.4255(11) 0.1747(9) 0.4585(8) 0.053(4) Uani 1 1 d .
C44 C 0.5026(11) 0.1376(10) 0.4880(9) 0.066(5) Uani 1 1 d .
H44 H 0.5682 0.1389 0.4678 0.079 Uiso 1 1 calc R
C45 C 0.4673(10) 0.0988(8) 0.5507(8) 0.048(4) Uani 1 1 d .
C46 C 0.5225(11) 0.0482(9) 0.6025(9) 0.077(5) Uani 1 1 d .
H46A H 0.5081 -0.0010 0.6101 0.115 Uiso 1 1 calc R
H46B H 0.5003 0.0774 0.6530 0.115 Uiso 1 1 calc R
H46C H 0.5945 0.0358 0.5774 0.115 Uiso 1 1 calc R
C47 C 0.4300(12) 0.2224(10) 0.3897(9) 0.084(5) Uani 1 1 d .
H47A H 0.3638 0.2616 0.3969 0.126 Uiso 1 1 calc R
H47B H 0.4514 0.1875 0.3429 0.126 Uiso 1 1 calc R
H47C H 0.4776 0.2494 0.3842 0.126 Uiso 1 1 calc R
C53 C 0.1834(10) -0.0286(8) 0.5579(8) 0.047(4) Uani 1 1 d .
C54 C 0.2080(11) -0.0756(9) 0.6169(9) 0.064(4) Uani 1 1 d .
H54 H 0.1954 -0.1230 0.6313 0.077 Uiso 1 1 calc R
C55 C 0.2544(11) -0.0387(10) 0.6499(8) 0.059(4) Uani 1 1 d .
C56 C 0.2976(12) -0.0646(10) 0.7170(9) 0.090(6) Uani 1 1 d .
H56A H 0.3687 -0.0717 0.6982 0.135 Uiso 1 1 calc R
H56B H 0.2891 -0.1144 0.7345 0.135 Uiso 1 1 calc R
H56C H 0.2622 -0.0238 0.7604 0.135 Uiso 1 1 calc R
C57 C 0.1276(13) -0.0415(9) 0.5083(9) 0.084(5) Uani 1 1 d .
H57A H 0.0790 0.0091 0.5038 0.126 Uiso 1 1 calc R
H57B H 0.0928 -0.0778 0.5323 0.126 Uiso 1 1 calc R
H57C H 0.1747 -0.0643 0.4565 0.126 Uiso 1 1 calc R
C63 C 0.0613(9) 0.2767(8) 0.6859(8) 0.049(4) Uani 1 1 d .
C64 C 0.0784(11) 0.2677(9) 0.7565(8) 0.051(4) Uani 1 1 d .
H64 H 0.0372 0.2997 0.8033 0.062 Uiso 1 1 calc R
C65 C 0.1634(11) 0.2057(9) 0.7470(7) 0.048(4) Uani 1 1 d .
C66 C 0.2171(11) 0.1699(9) 0.8069(7) 0.070(5) Uani 1 1 d .
H66A H 0.2875 0.1649 0.7850 0.105 Uiso 1 1 calc R
H66B H 0.2122 0.1177 0.8184 0.105 Uiso 1 1 calc R
H66C H 0.1852 0.2048 0.8549 0.105 Uiso 1 1 calc R
C67 C -0.0214(9) 0.3411(7) 0.6639(7) 0.051(4) Uani 1 1 d .
H67A H 0.0003 0.3438 0.6074 0.077 Uiso 1 1 calc R
H67B H -0.0346 0.3922 0.6893 0.077 Uiso 1 1 calc R
H67C H -0.0823 0.3280 0.6811 0.077 Uiso 1 1 calc R
C13A C 0.5051(11) 0.0988(8) -0.0765(7) 0.047(4) Uani 1 1 d .
C14A C 0.5949(12) 0.0418(9) -0.0785(9) 0.068(4) Uani 1 1 d .
H14A H 0.6149 -0.0134 -0.0896 0.082 Uiso 1 1 calc R
C15A C 0.6498(12) 0.0818(9) -0.0610(9) 0.066(4) Uani 1 1 d .
C16A C 0.7555(12) 0.0458(10) -0.0568(12) 0.115(8) Uani 1 1 d .
H16D H 0.7987 0.0714 -0.0920 0.173 Uiso 1 1 calc R
H16E H 0.7821 -0.0109 -0.0722 0.173 Uiso 1 1 calc R
H16F H 0.7532 0.0540 -0.0035 0.173 Uiso 1 1 calc R
C17A C 0.4138(12) 0.0894(9) -0.0895(9) 0.081(5) Uani 1 1 d .
H17D H 0.3531 0.1184 -0.0468 0.122 Uiso 1 1 calc R
H17E H 0.4216 0.0333 -0.0912 0.122 Uiso 1 1 calc R
H17F H 0.4087 0.1104 -0.1388 0.122 Uiso 1 1 calc R
C23A C 0.5762(10) 0.3692(8) -0.1784(8) 0.046(3) Uani 1 1 d .
C24A C 0.6758(11) 0.3595(9) -0.1916(9) 0.061(4) Uani 1 1 d .
H24A H 0.7158 0.3826 -0.2299 0.074 Uiso 1 1 calc R
C25A C 0.7054(11) 0.3088(9) -0.1371(9) 0.057(4) Uani 1 1 d .
C26A C 0.8061(12) 0.2765(11) -0.1241(10) 0.096(6) Uani 1 1 d .
H26D H 0.7951 0.2753 -0.0683 0.144 Uiso 1 1 calc R
H26E H 0.8448 0.3107 -0.1465 0.144 Uiso 1 1 calc R
H26F H 0.8429 0.2230 -0.1493 0.144 Uiso 1 1 calc R
C27A C 0.5135(11) 0.4177(9) -0.2255(8) 0.064(4) Uani 1 1 d .
H27D H 0.4909 0.3833 -0.2492 0.097 Uiso 1 1 calc R
H27E H 0.5538 0.4412 -0.2664 0.097 Uiso 1 1 calc R
H27F H 0.4555 0.4597 -0.1912 0.097 Uiso 1 1 calc R
C33A C 0.4049(14) 0.3670(9) 0.1315(8) 0.061(5) Uani 1 1 d .
C34A C 0.4648(16) 0.3324(11) 0.1749(10) 0.083(6) Uani 1 1 d .
H34A H 0.4497 0.3431 0.2289 0.099 Uiso 1 1 calc R
C35A C 0.5530(16) 0.2781(10) 0.1234(10) 0.073(5) Uani 1 1 d .
C36A C 0.6441(16) 0.2206(11) 0.1383(11) 0.127(8) Uani 1 1 d .
H36D H 0.7043 0.2184 0.0950 0.190 Uiso 1 1 calc R
H36E H 0.6388 0.1680 0.1430 0.190 Uiso 1 1 calc R
H36F H 0.6481 0.2384 0.1866 0.190 Uiso 1 1 calc R
C37A C 0.3001(13) 0.4280(9) 0.1605(8) 0.085(6) Uani 1 1 d .
H37D H 0.2596 0.4171 0.1332 0.128 Uiso 1 1 calc R
H37E H 0.3031 0.4809 0.1506 0.128 Uiso 1 1 calc R
H37F H 0.2699 0.4251 0.2164 0.128 Uiso 1 1 calc R
C43A C 0.4534(10) 0.2463(8) -0.2494(8) 0.048(4) Uani 1 1 d .
C44A C 0.4198(10) 0.2671(8) -0.3149(7) 0.053(4) Uani 1 1 d .
H44A H 0.4546 0.2444 -0.3668 0.063 Uiso 1 1 calc R
C45A C 0.3295(10) 0.3251(8) -0.2888(7) 0.042(3) Uani 1 1 d .
C46A C 0.2619(11) 0.3691(9) -0.3345(7) 0.072(5) Uani 1 1 d .
H46D H 0.2733 0.4186 -0.3495 0.107 Uiso 1 1 calc R
H46E H 0.1920 0.3808 -0.3020 0.107 Uiso 1 1 calc R
H46F H 0.2768 0.3362 -0.3812 0.107 Uiso 1 1 calc R
C47A C 0.5501(10) 0.1844(8) -0.2500(7) 0.060(4) Uani 1 1 d .
H47D H 0.5522 0.1806 -0.1970 0.090 Uiso 1 1 calc R
H47E H 0.6061 0.1991 -0.2833 0.090 Uiso 1 1 calc R
H47F H 0.5548 0.1333 -0.2700 0.090 Uiso 1 1 calc R
C53A C 0.3199(10) 0.5209(8) -0.0620(7) 0.045(4) Uani 1 1 d .
C54A C 0.2753(11) 0.5811(8) -0.1031(9) 0.058(4) Uani 1 1 d .
H54A H 0.2769 0.6332 -0.1051 0.069 Uiso 1 1 calc R
C55A C 0.2299(12) 0.5505(9) -0.1391(9) 0.060(4) Uani 1 1 d .
C56A C 0.1716(14) 0.5912(9) -0.1935(10) 0.103(7) Uani 1 1 d .
H56D H 0.1866 0.5535 -0.2365 0.154 Uiso 1 1 calc R
H56E H 0.1914 0.6362 -0.2142 0.154 Uiso 1 1 calc R
H56F H 0.0999 0.6098 -0.1643 0.154 Uiso 1 1 calc R
C57A C 0.3881(12) 0.5218(9) -0.0164(8) 0.074(5) Uani 1 1 d .
H57D H 0.3478 0.5521 0.0338 0.111 Uiso 1 1 calc R
H57E H 0.4361 0.5463 -0.0461 0.111 Uiso 1 1 calc R
H57F H 0.4239 0.4675 -0.0079 0.111 Uiso 1 1 calc R
C63A C 0.1130(12) 0.2921(10) -0.0007(8) 0.063(5) Uani 1 1 d .
C64A C 0.0240(11) 0.3399(11) -0.0121(10) 0.075(5) Uani 1 1 d .
H64A H -0.0402 0.3368 0.0129 0.090 Uiso 1 1 calc R
C65A C 0.0467(11) 0.3922(11) -0.0662(9) 0.065(5) Uani 1 1 d .
C66A C -0.0268(10) 0.4578(10) -0.0942(9) 0.081(5) Uani 1 1 d .
H66D H -0.0173 0.5080 -0.0887 0.122 Uiso 1 1 calc R
H66E H -0.0951 0.4623 -0.0629 0.122 Uiso 1 1 calc R
H66F H -0.0151 0.4452 -0.1489 0.122 Uiso 1 1 calc R
C67A C 0.1342(12) 0.2193(10) 0.0481(8) 0.084(6) Uani 1 1 d .
H67D H 0.2064 0.1915 0.0331 0.126 Uiso 1 1 calc R
H67E H 0.1027 0.1834 0.0384 0.126 Uiso 1 1 calc R
H67F H 0.1070 0.2371 0.1034 0.126 Uiso 1 1 calc R
B1 B -0.0640(11) 0.2510(10) 0.4545(9) 0.046(5) Uani 1 1 d .
H1 H -0.1282 0.2755 0.4441 0.055 Uiso 1 1 calc R
B2 B 0.2903(11) 0.0978(10) 0.6358(9) 0.048(4) Uani 1 1 d .
H2 H 0.3226 0.0782 0.6759 0.058 Uiso 1 1 calc R
B1A B 0.6164(13) 0.2326(10) -0.0257(10) 0.054(5) Uani 1 1 d .
H1A H 0.6833 0.2115 -0.0192 0.064 Uiso 1 1 calc R
B2A B 0.2132(11) 0.4089(10) -0.1541(9) 0.045(4) Uani 1 1 d .
H2A H 0.1706 0.4372 -0.1854 0.054 Uiso 1 1 calc R
C1S C 0.524(3) 0.535(3) 0.456(2) 0.236(16) Uiso 1 1 d D
H1S H 0.5525 0.5633 0.4161 0.283 Uiso 1 1 calc R
C2S C 0.554(3) 0.455(3) 0.411(2) 0.30(2) Uiso 1 1 d D
H2S H 0.5845 0.4411 0.3566 0.365 Uiso 1 1 calc R
C3S C 0.524(3) 0.404(2) 0.475(3) 0.31(2) Uiso 1 1 d D
H3S H 0.5322 0.3498 0.4736 0.376 Uiso 1 1 calc R
C4S C 0.010(2) -0.0416(16) 0.9993(17) 0.186(13) Uiso 1 1 d D
C5S C 0.046(3) -0.063(2) 0.9179(19) 0.106(13) Uiso 0.50 1 d PD
H5S H 0.0691 -0.1125 0.8899 0.127 Uiso 0.50 1 calc PR
C6S C 0.037(3) 0.011(3) 0.892(2) 0.143(18) Uiso 0.50 1 d PD
H6S H 0.0589 -0.0038 0.8385 0.171 Uiso 0.50 1 calc PR
C7S C 0.021(5) 0.085(4) 0.888(3) 0.23(3) Uiso 0.50 1 d PD
H7S H 0.0301 0.1148 0.8437 0.279 Uiso 0.50 1 calc PR
C8S C -0.018(3) 0.113(3) 0.972(3) 0.135(16) Uiso 0.50 1 d P
H8S H -0.0401 0.1636 0.9975 0.162 Uiso 0.50 1 calc PR
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 N12 86.4(3) . .
O1 Sm1 N52 118.2(3) . .
N12 Sm1 N52 154.8(3) . .
O1 Sm1 N22 73.7(3) . .
N12 Sm1 N22 81.6(4) . .
N52 Sm1 N22 99.3(3) . .
O1 Sm1 N42 76.3(3) . .
N12 Sm1 N42 112.7(4) . .
N52 Sm1 N42 80.8(3) . .
N22 Sm1 N42 145.7(3) . .
O1 Sm1 N62 139.8(3) . .
N12 Sm1 N62 85.8(3) . .
N52 Sm1 N62 78.5(3) . .
N22 Sm1 N62 143.3(3) . .
N42 Sm1 N62 70.7(3) . .
O1 Sm1 N32 140.1(3) . .
N12 Sm1 N32 74.6(3) . .
N52 Sm1 N32 82.1(3) . .
N22 Sm1 N32 69.2(3) . .
N42 Sm1 N32 143.4(3) . .
N62 Sm1 N32 74.3(3) . .
O1 Sm1 B1 97.1(3) . .
N12 Sm1 B1 44.7(4) . .
N52 Sm1 B1 120.8(4) . .
N22 Sm1 B1 45.0(4) . .
N42 Sm1 B1 157.3(4) . .
N62 Sm1 B1 104.6(3) . .
N32 Sm1 B1 45.4(3) . .
O1 Sm1 B2 118.2(3) . .
N12 Sm1 B2 128.6(4) . .
N52 Sm1 B2 46.6(4) . .
N22 Sm1 B2 145.9(4) . .
N42 Sm1 B2 45.4(3) . .
N62 Sm1 B2 45.5(3) . .
N32 Sm1 B2 100.8(3) . .
B1 Sm1 B2 144.5(4) . .
O2 Sm2 N12A 82.0(3) . .
O2 Sm2 N32A 75.6(3) . .
N12A Sm2 N32A 82.8(3) . .
O2 Sm2 N52A 123.4(3) . .
N12A Sm2 N52A 153.5(3) . .
N32A Sm2 N52A 95.4(3) . .
O2 Sm2 N42A 135.6(3) . .
N12A Sm2 N42A 89.8(3) . .
N32A Sm2 N42A 146.7(3) . .
N52A Sm2 N42A 77.2(3) . .
O2 Sm2 N62A 75.1(3) . .
N12A Sm2 N62A 117.5(4) . .
N32A Sm2 N62A 141.1(3) . .
N52A Sm2 N62A 80.1(3) . .
N42A Sm2 N62A 70.4(3) . .
O2 Sm2 N22A 139.8(3) . .
N12A Sm2 N22A 74.0(3) . .
N32A Sm2 N22A 69.8(3) . .
N52A Sm2 N22A 80.5(3) . .
N42A Sm2 N22A 76.9(3) . .
N62A Sm2 N22A 144.9(3) . .
O2 Sm2 B1A 94.6(4) . .
N12A Sm2 B1A 45.0(3) . .
N32A Sm2 B1A 45.1(4) . .
N52A Sm2 B1A 118.1(3) . .
N42A Sm2 B1A 110.0(4) . .
N62A Sm2 B1A 161.7(4) . .
N22A Sm2 B1A 46.0(4) . .
O2 Sm2 B2A 117.8(3) . .
N12A Sm2 B2A 132.9(3) . .
N32A Sm2 B2A 141.2(4) . .
N52A Sm2 B2A 46.1(3) . .
N42A Sm2 B2A 45.3(3) . .
N62A Sm2 B2A 44.6(3) . .
N22A Sm2 B2A 102.1(4) . .
B1A Sm2 B2A 147.6(4) . .
C1 O1 Sm1 147.9(9) . .
C2 O2 Sm2 153.7(8) . .
C15 N11 N12 109.6(12) . .
C15 N11 B1 131.2(13) . .
N12 N11 B1 119.1(10) . .
C13 N12 N11 107.1(11) . .
C13 N12 Sm1 127.5(9) . .
N11 N12 Sm1 122.4(8) . .
N22 N21 C25 108.5(12) . .
N22 N21 B1 120.0(11) . .
C25 N21 B1 131.3(12) . .
C23 N22 N21 107.1(10) . .
C23 N22 Sm1 128.8(9) . .
N21 N22 Sm1 119.1(8) . .
C35 N31 N32 108.4(11) . .
C35 N31 B1 128.8(12) . .
N32 N31 B1 122.7(10) . .
C33 N32 N31 106.0(10) . .
C33 N32 Sm1 136.9(8) . .
N31 N32 Sm1 116.0(7) . .
C45 N41 N42 110.3(11) . .
C45 N41 B2 127.1(12) . .
N42 N41 B2 122.0(10) . .
C43 N42 N41 105.1(10) . .
C43 N42 Sm1 136.2(9) . .
N41 N42 Sm1 116.6(8) . .
C55 N51 N52 109.0(11) . .
C55 N51 B2 126.5(11) . .
N52 N51 B2 124.1(10) . .
C53 N52 N51 106.4(10) . .
C53 N52 Sm1 133.4(8) . .
N51 N52 Sm1 118.9(7) . .
C65 N61 N62 108.9(10) . .
C65 N61 B2 126.1(11) . .
N62 N61 B2 125.0(10) . .
C63 N62 N61 105.6(10) . .
C63 N62 Sm1 137.0(9) . .
N61 N62 Sm1 116.8(7) . .
C15A N11A N12A 110.2(11) . .
C15A N11A B1A 131.3(13) . .
N12A N11A B1A 118.5(11) . .
C13A N12A N11A 103.7(10) . .
C13A N12A Sm2 132.5(9) . .
N11A N12A Sm2 123.7(8) . .
C25A N21A N22A 109.8(11) . .
C25A N21A B1A 128.9(13) . .
N22A N21A B1A 121.3(11) . .
C23A N22A N21A 105.6(11) . .
C23A N22A Sm2 137.1(9) . .
N21A N22A Sm2 117.2(8) . .
C35A N31A N32A 109.6(14) . .
C35A N31A B1A 129.1(15) . .
N32A N31A B1A 121.0(11) . .
C33A N32A N31A 105.3(12) . .
C33A N32A Sm2 129.7(10) . .
N31A N32A Sm2 115.8(7) . .
N42A N41A C45A 106.2(10) . .
N42A N41A B2A 123.6(10) . .
C45A N41A B2A 130.1(11) . .
C43A N42A N41A 109.4(10) . .
C43A N42A Sm2 132.5(8) . .
N41A N42A Sm2 118.1(7) . .
C55A N51A N52A 108.7(11) . .
C55A N51A B2A 129.0(12) . .
N52A N51A B2A 122.2(11) . .
C53A N52A N51A 105.4(11) . .
C53A N52A Sm2 134.8(8) . .
N51A N52A Sm2 118.9(8) . .
C65A N61A N62A 112.1(12) . .
C65A N61A B2A 126.7(14) . .
N62A N61A B2A 120.8(11) . .
C63A N62A N61A 103.4(11) . .
C63A N62A Sm2 136.2(9) . .
N61A N62A Sm2 115.9(8) . .
O1 C1 C5 121.9(13) . .
O1 C1 C4 121.6(13) . .
C5 C1 C4 116.4(12) . .
C3 C2 C6 118.7(13) . .
C3 C2 O2 122.2(13) . .
C6 C2 O2 119.0(13) . .
C2 C3 C4 121.2(14) . .
C1 C4 C3 120.7(13) . .
C6 C5 C1 120.6(13) . .
C2 C6 C5 121.7(14) . .
N12 C13 C14 107.7(14) . .
N12 C13 C17 122.1(13) . .
C14 C13 C17 130.3(16) . .
C15 C14 C13 106.9(14) . .
N11 C15 C14 108.7(14) . .
N11 C15 C16 123.3(17) . .
C14 C15 C16 127.9(16) . .
N22 C23 C24 110.9(12) . .
N22 C23 C27 123.4(12) . .
C24 C23 C27 125.6(13) . .
C23 C24 C25 106.3(12) . .
C24 C25 N21 107.1(13) . .
C24 C25 C26 132.0(14) . .
N21 C25 C26 120.7(14) . .
N32 C33 C34 110.5(12) . .
N32 C33 C37 122.2(11) . .
C34 C33 C37 127.2(13) . .
C35 C34 C33 105.6(13) . .
N31 C35 C34 109.5(12) . .
N31 C35 C36 122.2(14) . .
C34 C35 C36 128.2(14) . .
N42 C43 C44 108.9(13) . .
N42 C43 C47 123.7(14) . .
C44 C43 C47 127.5(14) . .
C45 C44 C43 108.5(13) . .
N41 C45 C44 107.2(13) . .
N41 C45 C46 123.8(14) . .
C44 C45 C46 129.0(14) . .
N52 C53 C54 110.2(12) . .
N52 C53 C57 122.7(13) . .
C54 C53 C57 126.9(13) . .
C55 C54 C53 106.7(13) . .
C54 C55 N51 107.6(12) . .
C54 C55 C56 129.1(14) . .
N51 C55 C56 123.3(14) . .
N62 C63 C64 109.1(12) . .
N62 C63 C67 121.4(12) . .
C64 C63 C67 129.4(12) . .
C65 C64 C63 108.5(12) . .
C64 C65 N61 107.8(11) . .
C64 C65 C66 130.0(12) . .
N61 C65 C66 122.2(13) . .
C14A C13A N12A 111.4(13) . .
C14A C13A C17A 129.8(14) . .
N12A C13A C17A 118.9(12) . .
C15A C14A C13A 106.3(14) . .
N11A C15A C14A 108.4(13) . .
N11A C15A C16A 124.5(15) . .
C14A C15A C16A 127.1(15) . .
N22A C23A C24A 110.9(12) . .
N22A C23A C27A 123.8(12) . .
C24A C23A C27A 125.3(13) . .
C23A C24A C25A 106.7(13) . .
N21A C25A C24A 107.0(13) . .
N21A C25A C26A 122.6(15) . .
C24A C25A C26A 130.4(14) . .
C34A C33A N32A 111.1(15) . .
C34A C33A C37A 127.1(15) . .
N32A C33A C37A 121.7(15) . .
C33A C34A C35A 106.4(14) . .
N31A C35A C34A 107.5(15) . .
N31A C35A C36A 121.7(18) . .
C34A C35A C36A 130.5(16) . .
N42A C43A C44A 107.3(11) . .
N42A C43A C47A 126.1(12) . .
C44A C43A C47A 126.6(12) . .
C45A C44A C43A 107.2(11) . .
C44A C45A N41A 109.8(11) . .
C44A C45A C46A 128.8(12) . .
N41A C45A C46A 121.4(12) . .
N52A C53A C54A 110.3(12) . .
N52A C53A C57A 121.2(12) . .
C54A C53A C57A 128.3(14) . .
C55A C54A C53A 106.5(13) . .
C54A C55A N51A 109.1(12) . .
C54A C55A C56A 127.8(14) . .
N51A C55A C56A 123.1(14) . .
N62A C63A C64A 110.3(15) . .
N62A C63A C67A 118.9(14) . .
C64A C63A C67A 130.7(16) . .
C65A C64A C63A 107.8(15) . .
C64A C65A N61A 106.4(15) . .
C64A C65A C66A 126.6(14) . .
N61A C65A C66A 127.0(16) . .
N31 B1 N11 112.4(12) . .
N31 B1 N21 112.5(12) . .
N11 B1 N21 112.1(12) . .
N31 B1 Sm1 75.3(7) . .
N11 B1 Sm1 72.4(7) . .
N21 B1 Sm1 73.0(7) . .
N61 B2 N41 111.9(12) . .
N61 B2 N51 110.2(10) . .
N41 B2 N51 109.4(11) . .
N61 B2 Sm1 72.6(6) . .
N41 B2 Sm1 71.9(7) . .
N51 B2 Sm1 70.2(6) . .
N31A B1A N11A 114.2(12) . .
N31A B1A N21A 111.0(12) . .
N11A B1A N21A 110.3(12) . .
N31A B1A Sm2 71.1(7) . .
N11A B1A Sm2 72.7(7) . .
N21A B1A Sm2 75.3(7) . .
N41A B2A N61A 112.4(12) . .
N41A B2A N51A 111.8(11) . .
N61A B2A N51A 111.4(10) . .
N41A B2A Sm2 73.0(7) . .
N61A B2A Sm2 73.5(7) . .
N51A B2A Sm2 72.6(6) . .
C3S C1S C2S 158(3) 2_666 .
C3S C2S C1S 102(4) . .
C2S C3S C1S 100(3) . 2_666
C8S C4S C5S 101(3) 2_557 .
C8S C4S C4S 157(4) 2_557 2_557
C5S C4S C4S 101(3) . 2_557
C8S C4S C6S 80(3) 2_557 2_557
C5S C4S C6S 178(3) . 2_557
C4S C4S C6S 77(2) 2_557 2_557
C6S C5S C4S 98(3) . .
C7S C6S C5S 165(4) . .
C7S C6S C4S 82(3) . 2_557
C5S C6S C4S 83(2) . 2_557
C6S C7S C8S 100(3) . .
C4S C8S C7S 98(4) 2_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.136(8) .
Sm1 N12 2.492(10) .
Sm1 N52 2.515(10) .
Sm1 N22 2.566(11) .
Sm1 N42 2.594(10) .
Sm1 N62 2.614(10) .
Sm1 N32 2.648(9) .
Sm1 B1 3.558(14) .
Sm1 B2 3.599(14) .
Sm2 O2 2.110(8) .
Sm2 N12A 2.447(11) .
Sm2 N32A 2.541(10) .
Sm2 N52A 2.563(11) .
Sm2 N42A 2.574(9) .
Sm2 N62A 2.624(11) .
Sm2 N22A 2.630(11) .
Sm2 B1A 3.548(17) .
Sm2 B2A 3.567(14) .
O1 C1 1.356(14) .
O2 C2 1.369(14) .
N11 C15 1.324(17) .
N11 N12 1.364(13) .
N11 B1 1.538(19) .
N12 C13 1.345(17) .
N21 N22 1.362(14) .
N21 C25 1.380(16) .
N21 B1 1.539(17) .
N22 C23 1.333(15) .
N31 C35 1.334(15) .
N31 N32 1.393(13) .
N31 B1 1.496(18) .
N32 C33 1.322(14) .
N41 C45 1.330(15) .
N41 N42 1.389(13) .
N41 B2 1.540(18) .
N42 C43 1.347(15) .
N51 C55 1.372(16) .
N51 N52 1.381(12) .
N51 B2 1.579(19) .
N52 C53 1.339(15) .
N61 C65 1.356(14) .
N61 N62 1.380(13) .
N61 B2 1.513(18) .
N62 C63 1.348(14) .
N11A C15A 1.339(16) .
N11A N12A 1.391(13) .
N11A B1A 1.527(18) .
N12A C13A 1.361(15) .
N21A C25A 1.345(15) .
N21A N22A 1.391(13) .
N21A B1A 1.543(19) .
N22A C23A 1.325(15) .
N31A C35A 1.351(16) .
N31A N32A 1.374(14) .
N31A B1A 1.510(19) .
N32A C33A 1.355(16) .
N41A N42A 1.375(13) .
N41A C45A 1.377(14) .
N41A B2A 1.499(17) .
N42A C43A 1.333(15) .
N51A C55A 1.353(16) .
N51A N52A 1.370(12) .
N51A B2A 1.567(17) .
N52A C53A 1.334(15) .
N61A C65A 1.360(16) .
N61A N62A 1.378(14) .
N61A B2A 1.505(18) .
N62A C63A 1.375(17) .
C1 C5 1.390(18) .
C1 C4 1.395(18) .
C2 C3 1.332(17) .
C2 C6 1.360(17) .
C3 C4 1.408(16) .
C5 C6 1.389(17) .
C13 C14 1.397(18) .
C13 C17 1.486(19) .
C14 C15 1.35(2) .
C15 C16 1.51(2) .
C23 C24 1.362(17) .
C23 C27 1.506(17) .
C24 C25 1.380(18) .
C25 C26 1.519(19) .
C33 C34 1.383(17) .
C33 C37 1.510(17) .
C34 C35 1.349(18) .
C35 C36 1.510(18) .
C43 C44 1.370(19) .
C43 C47 1.460(18) .
C44 C45 1.342(19) .
C45 C46 1.506(18) .
C53 C54 1.385(17) .
C53 C57 1.472(17) .
C54 C55 1.365(19) .
C55 C56 1.528(17) .
C63 C64 1.364(17) .
C63 C67 1.512(17) .
C64 C65 1.325(17) .
C65 C66 1.536(17) .
C13A C14A 1.360(17) .
C13A C17A 1.515(18) .
C14A C15A 1.359(19) .
C15A C16A 1.51(2) .
C23A C24A 1.369(17) .
C23A C27A 1.493(17) .
C24A C25A 1.376(19) .
C25A C26A 1.501(19) .
C33A C34A 1.35(2) .
C33A C37A 1.49(2) .
C34A C35A 1.38(2) .
C35A C36A 1.49(2) .
C43A C44A 1.411(17) .
C43A C47A 1.475(16) .
C44A C45A 1.324(17) .
C45A C46A 1.498(17) .
C53A C54A 1.375(17) .
C53A C57A 1.503(17) .
C54A C55A 1.317(18) .
C55A C56A 1.515(18) .
C63A C64A 1.38(2) .
C63A C67A 1.53(2) .
C64A C65A 1.35(2) .
C65A C66A 1.50(2) .
C1S C3S 1.481(14) 2_666
C1S C2S 1.509(19) .
C2S C3S 1.481(19) .
C3S C1S 1.481(14) 2_666
C4S C8S 1.32(5) 2_557
C4S C5S 1.395(19) .
C4S C4S 1.40(5) 2_557
C4S C6S 1.87(5) 2_557
C5S C6S 1.34(5) .
C6S C7S 1.26(7) .
C6S C4S 1.87(5) 2_557
C7S C8S 1.46(6) .
C8S C4S 1.32(5) 2_557
