#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:52:31 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039140.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_7039140
loop_
_publ_author_name
'Kühling, Marcel'
'McDonald, Robert'
'Liebing, Phil'
'Hilfert, Liane'
'Ferguson, Michael J.'
'Takats, Josef'
'Edelmann, Frank T.'
_publ_section_title
;
 Stabilization of molecular lanthanide polysulfides by bulky scorpionate
 ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10118
_journal_page_last               10121
_journal_paper_doi               10.1039/c6dt01439a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C63 H107 B2 N14 Sm, C5 H12'
_chemical_formula_sum            'C68 H119 B2 N14 Sm'
_chemical_formula_weight         1304.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2336(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5176(10)
_cell_length_b                   17.2726(8)
_cell_length_c                   19.2117(9)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.12
_cell_volume                     7128.9(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.513
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             2788
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+1.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7570
_reflns_number_total             8673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01439a2.cif
_cod_data_source_block           tak1422
_cod_depositor_comments
'Adding full bibliography for 7039139--7039141.cif.'
_cod_database_code               7039140
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.880
_solvent_exptl_crystal_recrystallization_method pentane
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.0000 0.26981(2) 0.2500 0.02578(7) Uani 1 2 d S T P . .
N1 N 0.02537(9) 0.13915(11) 0.22940(11) 0.0312(4) Uani 1 1 d . . . . .
N11 N 0.15318(9) 0.26560(11) 0.33100(11) 0.0296(4) Uani 1 1 d . . . . .
N12 N 0.09819(9) 0.22907(11) 0.34536(11) 0.0298(4) Uani 1 1 d . . . . .
N21 N 0.14569(9) 0.33283(11) 0.21296(10) 0.0283(4) Uani 1 1 d . . . . .
N22 N 0.09459(9) 0.29448(12) 0.18308(11) 0.0309(4) Uani 1 1 d . . . . .
N31 N 0.10865(8) 0.40157(11) 0.32383(10) 0.0283(4) Uani 1 1 d . . . . .
N32 N 0.04451(8) 0.39408(11) 0.31541(10) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.04141(13) 0.06422(16) 0.21754(15) 0.0416(6) Uani 1 1 d . . . . .
C2 C 0.0000 0.0158(2) 0.2500 0.0497(10) Uani 1 2 d S T P . .
H2 H 0.0000 -0.0392 0.2500 0.060 Uiso 1 2 calc R U P . .
C3 C 0.09594(15) 0.04560(18) 0.17461(17) 0.0521(7) Uani 1 1 d . . . . .
H3 H 0.0833 0.0571 0.1248 0.063 Uiso 1 1 calc R U . . .
C4 C 0.15172(14) 0.0966(2) 0.19544(19) 0.0586(8) Uani 1 1 d . . . . .
H4A H 0.1865 0.0834 0.1668 0.070 Uiso 1 1 calc R U . . .
H4B H 0.1405 0.1511 0.1881 0.070 Uiso 1 1 calc R U . . .
H4C H 0.1640 0.0881 0.2447 0.070 Uiso 1 1 calc R U . . .
C5 C 0.11300(18) -0.0405(2) 0.1795(2) 0.0718(10) Uani 1 1 d . . . . .
H5A H 0.1485 -0.0508 0.1512 0.086 Uiso 1 1 calc R U . . .
H5B H 0.1240 -0.0539 0.2282 0.086 Uiso 1 1 calc R U . . .
H5C H 0.0773 -0.0717 0.1624 0.086 Uiso 1 1 calc R U . . .
C13 C 0.11527(11) 0.16702(14) 0.38413(13) 0.0326(5) Uani 1 1 d . . . . .
C14 C 0.17998(12) 0.16376(16) 0.39459(14) 0.0387(6) Uani 1 1 d . . . . .
H14 H 0.2034 0.1260 0.4206 0.046 Uiso 1 1 calc R U . . .
C15 C 0.20280(12) 0.22573(14) 0.35999(14) 0.0348(6) Uani 1 1 d . . . . .
C16 C 0.26988(12) 0.24566(18) 0.34852(17) 0.0436(7) Uani 1 1 d . . . . .
H16 H 0.2740 0.3032 0.3454 0.052 Uiso 1 1 calc R U . . .
C16A C 0.28842(15) 0.2097(2) 0.28023(19) 0.0585(9) Uani 1 1 d . . . . .
H16A H 0.3319 0.2225 0.2727 0.070 Uiso 1 1 calc R U . . .
H16B H 0.2837 0.1533 0.2825 0.070 Uiso 1 1 calc R U . . .
H16C H 0.2616 0.2301 0.2416 0.070 Uiso 1 1 calc R U . . .
C16B C 0.31294(15) 0.2163(2) 0.4086(2) 0.0646(10) Uani 1 1 d . . . . .
H16D H 0.3561 0.2299 0.4000 0.078 Uiso 1 1 calc R U . . .
H16E H 0.3013 0.2403 0.4523 0.078 Uiso 1 1 calc R U . . .
H16F H 0.3091 0.1599 0.4122 0.078 Uiso 1 1 calc R U . . .
C17 C 0.07138(12) 0.11076(16) 0.41548(14) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.0283 0.1201 0.3950 0.047 Uiso 1 1 calc R U . . .
C17A C 0.08999(15) 0.02738(18) 0.40078(19) 0.0562(8) Uani 1 1 d . . . . .
H17A H 0.0608 -0.0081 0.4217 0.067 Uiso 1 1 calc R U . . .
H17B H 0.0890 0.0189 0.3503 0.067 Uiso 1 1 calc R U . . .
H17C H 0.1321 0.0178 0.4209 0.067 Uiso 1 1 calc R U . . .
C17B C 0.07192(15) 0.1212(2) 0.49400(17) 0.0604(9) Uani 1 1 d . . . . .
H17D H 0.0431 0.0841 0.5135 0.072 Uiso 1 1 calc R U . . .
H17E H 0.1141 0.1121 0.5144 0.072 Uiso 1 1 calc R U . . .
H17F H 0.0589 0.1740 0.5047 0.072 Uiso 1 1 calc R U . . .
C23 C 0.10472(13) 0.28527(15) 0.11559(14) 0.0360(6) Uani 1 1 d . . . . .
C24 C 0.16226(12) 0.31700(17) 0.10146(14) 0.0408(6) Uani 1 1 d . . . . .
H24 H 0.1806 0.3183 0.0576 0.049 Uiso 1 1 calc R U . . .
C25 C 0.18713(11) 0.34600(15) 0.16366(13) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.24781(12) 0.38832(16) 0.17636(15) 0.0397(6) Uani 1 1 d . . . . .
H26 H 0.2656 0.3741 0.2238 0.048 Uiso 1 1 calc R U . . .
C26A C 0.29427(14) 0.3638(2) 0.12272(19) 0.0595(9) Uani 1 1 d . . . . .
H26A H 0.3335 0.3918 0.1317 0.071 Uiso 1 1 calc R U . . .
H26B H 0.3019 0.3080 0.1266 0.071 Uiso 1 1 calc R U . . .
H26C H 0.2770 0.3760 0.0757 0.071 Uiso 1 1 calc R U . . .
C26B C 0.23745(14) 0.47502(17) 0.17454(18) 0.0516(7) Uani 1 1 d . . . . .
H26D H 0.2774 0.5016 0.1829 0.062 Uiso 1 1 calc R U . . .
H26E H 0.2189 0.4900 0.1288 0.062 Uiso 1 1 calc R U . . .
H26F H 0.2094 0.4896 0.2108 0.062 Uiso 1 1 calc R U . . .
C27 C 0.05902(15) 0.24532(19) 0.06550(16) 0.0460(7) Uani 1 1 d . . . . .
H27 H 0.0298 0.2144 0.0932 0.055 Uiso 1 1 calc R U . . .
C27A C 0.09321(17) 0.1899(2) 0.01943(17) 0.0630(9) Uani 1 1 d . . . . .
H27A H 0.0632 0.1641 -0.0130 0.076 Uiso 1 1 calc R U . . .
H27B H 0.1232 0.2189 -0.0069 0.076 Uiso 1 1 calc R U . . .
H27C H 0.1153 0.1510 0.0486 0.076 Uiso 1 1 calc R U . . .
C27B C 0.02082(17) 0.3034(2) 0.02118(19) 0.0637(9) Uani 1 1 d . . . . .
H27D H -0.0084 0.2756 -0.0108 0.076 Uiso 1 1 calc R U . . .
H27E H -0.0024 0.3370 0.0516 0.076 Uiso 1 1 calc R U . . .
H27F H 0.0487 0.3350 -0.0057 0.076 Uiso 1 1 calc R U . . .
C33 C 0.02088(11) 0.45474(14) 0.34983(12) 0.0292(5) Uani 1 1 d . . . . .
C34 C 0.06932(11) 0.49887(15) 0.38068(13) 0.0347(5) Uani 1 1 d . . . . .
H34 H 0.0654 0.5440 0.4083 0.042 Uiso 1 1 calc R U . . .
C35 C 0.12376(11) 0.46440(14) 0.36333(12) 0.0310(5) Uani 1 1 d . . . . .
C36 C 0.18929(12) 0.48851(17) 0.38572(14) 0.0400(6) Uani 1 1 d . . . . .
H36 H 0.2159 0.4818 0.3451 0.048 Uiso 1 1 calc R U . . .
C36A C 0.21549(14) 0.4370(2) 0.44541(16) 0.0602(9) Uani 1 1 d . . . . .
H36A H 0.2580 0.4534 0.4593 0.072 Uiso 1 1 calc R U . . .
H36B H 0.1893 0.4417 0.4853 0.072 Uiso 1 1 calc R U . . .
H36C H 0.2160 0.3830 0.4298 0.072 Uiso 1 1 calc R U . . .
C36B C 0.19154(14) 0.5733(2) 0.40722(19) 0.0609(9) Uani 1 1 d . . . . .
H36D H 0.2345 0.5876 0.4215 0.073 Uiso 1 1 calc R U . . .
H36E H 0.1768 0.6056 0.3677 0.073 Uiso 1 1 calc R U . . .
H36F H 0.1648 0.5814 0.4463 0.073 Uiso 1 1 calc R U . . .
C37 C -0.04711(11) 0.47526(15) 0.35204(13) 0.0349(5) Uani 1 1 d . . . . .
H37 H -0.0726 0.4296 0.3357 0.042 Uiso 1 1 calc R U . . .
C37A C -0.06431(13) 0.4963(2) 0.42554(15) 0.0498(7) Uani 1 1 d . . . . .
H37A H -0.1087 0.5092 0.4251 0.060 Uiso 1 1 calc R U . . .
H37B H -0.0557 0.4521 0.4567 0.060 Uiso 1 1 calc R U . . .
H37C H -0.0396 0.5409 0.4421 0.060 Uiso 1 1 calc R U . . .
C37B C -0.06386(13) 0.54379(17) 0.30505(16) 0.0474(7) Uani 1 1 d . . . . .
H37D H -0.1082 0.5557 0.3076 0.057 Uiso 1 1 calc R U . . .
H37E H -0.0391 0.5889 0.3204 0.057 Uiso 1 1 calc R U . . .
H37F H -0.0551 0.5310 0.2569 0.057 Uiso 1 1 calc R U . . .
B B 0.15481(12) 0.34405(16) 0.29324(14) 0.0294(5) Uani 1 1 d . . . . .
H1B H 0.1975 0.3659 0.3027 0.035 Uiso 1 1 calc R U . . .
C1S C 0.4367(10) 0.2213(13) 0.1782(14) 0.187(4) Uiso 0.5 1 d D U P A -1
H1SA H 0.3982 0.2280 0.1490 0.224 Uiso 0.5 1 calc R U P A -1
H1SB H 0.4623 0.1811 0.1580 0.224 Uiso 0.5 1 calc R U P A -1
H1SC H 0.4264 0.2058 0.2253 0.224 Uiso 0.5 1 calc R U P A -1
C2S C 0.4723(8) 0.2968(9) 0.1816(8) 0.187(4) Uiso 0.5 1 d D U P A -1
H2SA H 0.4469 0.3379 0.2020 0.224 Uiso 0.5 1 calc R U P A -1
H2SB H 0.4829 0.3131 0.1344 0.224 Uiso 0.5 1 calc R U P A -1
C3S C 0.5324(6) 0.2823(10) 0.2283(8) 0.187(4) Uiso 0.5 1 d D U P A -1
H3SA H 0.5577 0.2406 0.2086 0.224 Uiso 0.5 1 calc R U P A -1
H3SB H 0.5580 0.3300 0.2324 0.224 Uiso 0.5 1 calc R U P A -1
C4S C 0.5099(8) 0.2584(12) 0.3000(8) 0.187(4) Uiso 0.5 1 d D U P A -1
H4SA H 0.4938 0.3040 0.3244 0.224 Uiso 0.5 1 calc R U P A -1
H4SB H 0.4761 0.2196 0.2941 0.224 Uiso 0.5 1 calc R U P A -1
C5S C 0.5657(11) 0.2238(14) 0.3419(10) 0.187(4) Uiso 0.5 1 d D U P A -1
H5SA H 0.5530 0.2079 0.3879 0.224 Uiso 0.5 1 calc R U P A -1
H5SB H 0.5812 0.1787 0.3172 0.224 Uiso 0.5 1 calc R U P A -1
H5SC H 0.5988 0.2627 0.3474 0.224 Uiso 0.5 1 calc R U P A -1
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'
B B 0.0013 0.0007 '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'
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 Sm N1 34.10(9) . 2
N1 Sm N22 116.82(7) . 2
N1 Sm N22 82.78(7) 2 2
N1 Sm N22 82.78(7) . .
N1 Sm N22 116.81(7) 2 .
N22 Sm N22 160.40(9) 2 .
N1 Sm N32 140.91(6) . .
N1 Sm N32 141.15(6) 2 .
N22 Sm N32 84.31(6) 2 .
N22 Sm N32 79.77(6) . .
N1 Sm N32 141.14(6) . 2
N1 Sm N32 140.90(6) 2 2
N22 Sm N32 79.77(6) 2 2
N22 Sm N32 84.31(6) . 2
N32 Sm N32 71.19(8) . 2
N1 Sm N12 79.84(6) . 2
N1 Sm N12 72.37(6) 2 2
N22 Sm N12 76.95(6) 2 2
N22 Sm N12 108.13(6) . 2
N32 Sm N12 138.94(6) . 2
N32 Sm N12 69.73(6) 2 2
N1 Sm N12 72.37(6) . .
N1 Sm N12 79.84(6) 2 .
N22 Sm N12 108.13(6) 2 .
N22 Sm N12 76.94(6) . .
N32 Sm N12 69.73(6) . .
N32 Sm N12 138.95(6) 2 .
N12 Sm N12 150.96(8) 2 .
C1 N1 N1 108.12(15) . 2
C1 N1 Sm 178.69(18) . .
N1 N1 Sm 72.95(5) 2 .
C15 N11 N12 110.34(19) . .
C15 N11 B 126.8(2) . .
N12 N11 B 122.60(19) . .
C13 N12 N11 105.31(19) . .
C13 N12 Sm 137.19(16) . .
N11 N12 Sm 112.12(14) . .
C25 N21 N22 109.25(19) . .
C25 N21 B 128.3(2) . .
N22 N21 B 121.66(18) . .
C23 N22 N21 106.91(19) . .
C23 N22 Sm 131.26(17) . .
N21 N22 Sm 121.30(14) . .
C35 N31 N32 110.26(18) . .
C35 N31 B 126.15(19) . .
N32 N31 B 123.57(18) . .
C33 N32 N31 105.65(18) . .
C33 N32 Sm 136.55(15) . .
N31 N32 Sm 117.61(13) . .
N1 C1 C2 108.7(2) . .
N1 C1 C3 120.5(3) . .
C2 C1 C3 130.8(3) . .
C1 C2 C1 106.3(3) 2 .
C1 C3 C4 111.0(3) . .
C1 C3 C5 111.4(3) . .
C4 C3 C5 111.2(3) . .
N12 C13 C14 110.5(2) . .
N12 C13 C17 125.4(2) . .
C14 C13 C17 124.0(2) . .
C15 C14 C13 106.3(2) . .
N11 C15 C14 107.5(2) . .
N11 C15 C16 123.9(2) . .
C14 C15 C16 128.4(2) . .
C15 C16 C16A 109.3(3) . .
C15 C16 C16B 111.0(3) . .
C16A C16 C16B 109.8(3) . .
C13 C17 C17B 110.6(2) . .
C13 C17 C17A 111.0(2) . .
C17B C17 C17A 108.0(3) . .
N22 C23 C24 109.7(2) . .
N22 C23 C27 122.6(2) . .
C24 C23 C27 127.7(2) . .
C25 C24 C23 106.3(2) . .
N21 C25 C24 107.9(2) . .
N21 C25 C26 124.5(2) . .
C24 C25 C26 127.5(2) . .
C25 C26 C26B 110.6(2) . .
C25 C26 C26A 110.4(2) . .
C26B C26 C26A 111.0(2) . .
C23 C27 C27A 109.9(3) . .
C23 C27 C27B 111.6(3) . .
C27A C27 C27B 110.6(3) . .
N32 C33 C34 109.8(2) . .
N32 C33 C37 126.0(2) . .
C34 C33 C37 124.2(2) . .
C35 C34 C33 106.7(2) . .
N31 C35 C34 107.6(2) . .
N31 C35 C36 124.9(2) . .
C34 C35 C36 127.4(2) . .
C35 C36 C36B 111.0(2) . .
C35 C36 C36A 110.6(2) . .
C36B C36 C36A 110.5(3) . .
C33 C37 C37B 111.4(2) . .
C33 C37 C37A 111.6(2) . .
C37B C37 C37A 107.6(2) . .
N11 B N31 110.78(19) . .
N11 B N21 110.7(2) . .
N31 B N21 114.17(19) . .
C1S C2S C3S 106.9(8) . .
C4S C3S C2S 105.4(8) . .
C5S C4S C3S 107.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm N1 2.3606(19) .
Sm N1 2.361(2) 2
Sm N22 2.5044(19) 2
Sm N22 2.5045(19) .
Sm N32 2.6397(19) .
Sm N32 2.6397(19) 2
Sm N12 2.807(2) 2
Sm N12 2.807(2) .
N1 C1 1.362(3) .
N1 N1 1.384(4) 2
N11 C15 1.363(3) .
N11 N12 1.382(3) .
N11 B 1.538(3) .
N12 C13 1.345(3) .
N21 C25 1.356(3) .
N21 N22 1.380(3) .
N21 B 1.556(3) .
N22 C23 1.336(3) .
N31 C35 1.353(3) .
N31 N32 1.387(2) .
N31 B 1.544(3) .
N32 C33 1.353(3) .
C1 C2 1.395(4) .
C1 C3 1.506(4) .
C2 C1 1.395(4) 2
C3 C4 1.524(4) .
C3 C5 1.533(5) .
C13 C14 1.397(3) .
C13 C17 1.504(3) .
C14 C15 1.366(4) .
C15 C16 1.512(4) .
C16 C16A 1.525(5) .
C16 C16B 1.526(4) .
C17 C17B 1.519(4) .
C17 C17A 1.525(4) .
C23 C24 1.395(3) .
C23 C27 1.504(4) .
C24 C25 1.376(4) .
C25 C26 1.504(3) .
C26 C26B 1.514(4) .
C26 C26A 1.535(4) .
C27 C27A 1.522(4) .
C27 C27B 1.526(5) .
C33 C34 1.396(3) .
C33 C37 1.508(3) .
C34 C35 1.372(3) .
C35 C36 1.509(3) .
C36 C36B 1.522(4) .
C36 C36A 1.533(4) .
C37 C37B 1.520(4) .
C37 C37A 1.524(4) .
C1S C2S 1.512(9) .
C2S C3S 1.553(9) .
C3S C4S 1.541(9) .
C4S C5S 1.528(9) .
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
N22 Sm N1 N1 -3.8(2) 2 2
N22 Sm N1 N1 176.55(18) . 2
N32 Sm N1 N1 112.64(16) . 2
N32 Sm N1 N1 -111.91(17) 2 2
N12 Sm N1 N1 -73.49(17) 2 2
N12 Sm N1 N1 98.01(17) . 2
C15 N11 N12 C13 0.7(3) . .
B N11 N12 C13 -174.2(2) . .
C15 N11 N12 Sm -158.11(16) . .
B N11 N12 Sm 27.0(3) . .
N1 Sm N12 C13 -38.7(2) . .
N1 Sm N12 C13 -4.4(2) 2 .
N22 Sm N12 C13 74.5(2) 2 .
N22 Sm N12 C13 -125.1(2) . .
N32 Sm N12 C13 151.1(2) . .
N32 Sm N12 C13 169.8(2) 2 .
N12 Sm N12 C13 -21.2(2) 2 .
N1 Sm N12 N11 110.44(15) . .
N1 Sm N12 N11 144.78(15) 2 .
N22 Sm N12 N11 -136.35(14) 2 .
N22 Sm N12 N11 23.98(14) . .
N32 Sm N12 N11 -59.78(14) . .
N32 Sm N12 N11 -41.10(18) 2 .
N12 Sm N12 N11 127.89(14) 2 .
C25 N21 N22 C23 -0.7(3) . .
B N21 N22 C23 -171.6(2) . .
C25 N21 N22 Sm -173.28(15) . .
B N21 N22 Sm 15.9(3) . .
N1 Sm N22 C23 70.8(2) . .
N1 Sm N22 C23 72.9(2) 2 .
N22 Sm N22 C23 -108.2(2) 2 .
N32 Sm N22 C23 -144.4(2) . .
N32 Sm N22 C23 -72.5(2) 2 .
N12 Sm N22 C23 -6.0(2) 2 .
N12 Sm N22 C23 144.3(2) . .
N1 Sm N22 N21 -118.72(17) . .
N1 Sm N22 N21 -116.56(16) 2 .
N22 Sm N22 N21 62.30(16) 2 .
N32 Sm N22 N21 26.14(16) . .
N32 Sm N22 N21 98.00(17) 2 .
N12 Sm N22 N21 164.49(15) 2 .
N12 Sm N22 N21 -45.23(16) . .
C35 N31 N32 C33 1.0(2) . .
B N31 N32 C33 179.6(2) . .
C35 N31 N32 Sm -174.71(15) . .
B N31 N32 Sm 3.9(3) . .
N1 Sm N32 C33 -145.0(2) . .
N1 Sm N32 C33 -89.5(2) 2 .
N22 Sm N32 C33 -18.4(2) 2 .
N22 Sm N32 C33 150.1(2) . .
N32 Sm N32 C33 62.7(2) 2 .
N12 Sm N32 C33 44.2(3) 2 .
N12 Sm N32 C33 -130.2(2) . .
N1 Sm N32 N31 28.94(19) . .
N1 Sm N32 N31 84.51(17) 2 .
N22 Sm N32 N31 155.54(15) 2 .
N22 Sm N32 N31 -35.93(14) . .
N32 Sm N32 N31 -123.36(17) 2 .
N12 Sm N32 N31 -141.86(13) 2 .
N12 Sm N32 N31 43.81(14) . .
N1 N1 C1 C2 1.3(3) 2 .
N1 N1 C1 C3 -179.3(3) 2 .
N1 C1 C2 C1 -0.48(12) . 2
C3 C1 C2 C1 -179.9(4) . 2
N1 C1 C3 C4 44.7(4) . .
C2 C1 C3 C4 -136.0(3) . .
N1 C1 C3 C5 169.2(3) . .
C2 C1 C3 C5 -11.5(4) . .
N11 N12 C13 C14 0.1(3) . .
Sm N12 C13 C14 150.55(19) . .
N11 N12 C13 C17 177.1(2) . .
Sm N12 C13 C17 -32.5(4) . .
N12 C13 C14 C15 -0.8(3) . .
C17 C13 C14 C15 -177.8(2) . .
N12 N11 C15 C14 -1.2(3) . .
B N11 C15 C14 173.4(2) . .
N12 N11 C15 C16 174.0(2) . .
B N11 C15 C16 -11.4(4) . .
C13 C14 C15 N11 1.2(3) . .
C13 C14 C15 C16 -173.7(3) . .
N11 C15 C16 C16A -83.2(3) . .
C14 C15 C16 C16A 91.0(4) . .
N11 C15 C16 C16B 155.6(3) . .
C14 C15 C16 C16B -30.3(4) . .
N12 C13 C17 C17B -108.2(3) . .
C14 C13 C17 C17B 68.3(3) . .
N12 C13 C17 C17A 131.9(3) . .
C14 C13 C17 C17A -51.5(4) . .
N21 N22 C23 C24 0.3(3) . .
Sm N22 C23 C24 171.86(18) . .
N21 N22 C23 C27 179.8(3) . .
Sm N22 C23 C27 -8.7(4) . .
N22 C23 C24 C25 0.2(3) . .
C27 C23 C24 C25 -179.2(3) . .
N22 N21 C25 C24 0.8(3) . .
B N21 C25 C24 170.9(2) . .
N22 N21 C25 C26 178.4(2) . .
B N21 C25 C26 -11.6(4) . .
C23 C24 C25 N21 -0.6(3) . .
C23 C24 C25 C26 -178.0(3) . .
N21 C25 C26 C26B -81.1(3) . .
C24 C25 C26 C26B 95.9(3) . .
N21 C25 C26 C26A 155.7(3) . .
C24 C25 C26 C26A -27.3(4) . .
N22 C23 C27 C27A -135.7(3) . .
C24 C23 C27 C27A 43.7(4) . .
N22 C23 C27 C27B 101.3(3) . .
C24 C23 C27 C27B -79.4(4) . .
N31 N32 C33 C34 -1.2(3) . .
Sm N32 C33 C34 173.26(17) . .
N31 N32 C33 C37 175.7(2) . .
Sm N32 C33 C37 -9.8(4) . .
N32 C33 C34 C35 1.0(3) . .
C37 C33 C34 C35 -176.0(2) . .
N32 N31 C35 C34 -0.4(3) . .
B N31 C35 C34 -178.9(2) . .
N32 N31 C35 C36 177.3(2) . .
B N31 C35 C36 -1.2(4) . .
C33 C34 C35 N31 -0.3(3) . .
C33 C34 C35 C36 -178.0(2) . .
N31 C35 C36 C36B 160.6(3) . .
C34 C35 C36 C36B -22.2(4) . .
N31 C35 C36 C36A -76.4(3) . .
C34 C35 C36 C36A 100.8(3) . .
N32 C33 C37 C37B -104.0(3) . .
C34 C33 C37 C37B 72.5(3) . .
N32 C33 C37 C37A 135.7(3) . .
C34 C33 C37 C37A -47.8(3) . .
C15 N11 B N31 -128.2(2) . .
N12 N11 B N31 45.8(3) . .
C15 N11 B N21 104.1(3) . .
N12 N11 B N21 -81.9(3) . .
C35 N31 B N11 108.8(3) . .
N32 N31 B N11 -69.5(3) . .
C35 N31 B N21 -125.4(2) . .
N32 N31 B N21 56.2(3) . .
C25 N21 B N11 -113.4(3) . .
N22 N21 B N11 55.5(3) . .
C25 N21 B N31 120.8(3) . .
N22 N21 B N31 -70.3(3) . .
C1S C2S C3S C4S -61(2) . .
C2S C3S C4S C5S 165.8(14) . .
