#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:02:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178616 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/27/4072705.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_4072705
loop_
_publ_author_name
'Evans, William J.'
'Champagne, Timothy M.'
'Ziller, Joseph W.'
_publ_section_title
;
 Synthesis and Reactivity of Mono(pentamethylcyclopentadienyl)
 Tetraphenylborate Lanthanide Complexes of Ytterbium and Samarium: 
 Tris(ring) Precursors to (C5Me5)Ln Moieties
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1204
_journal_paper_doi               10.1021/om060963s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C49 H48 B N2 Sm'
_chemical_formula_weight         826.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.299(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7083(11)
_cell_length_b                   12.1261(12)
_cell_length_c                   29.779(3)
_cell_measurement_temperature    158(2)
_cell_volume                     3835.5(7)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45111
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.109
_refine_diff_density_min         -2.613
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+13.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                6658
_reflns_number_total             8459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060963ssi20061020_051416.cif
_cod_data_source_block           tmc49_[624653]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4072705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.02942(2) 0.170226(19) 0.138026(8) 0.01911(7) Uani 1 1 d .
N1 N 0.2618(4) 0.2153(3) 0.15216(13) 0.0261(9) Uani 1 1 d .
N2 N 0.1989(4) 0.2271(3) 0.10690(13) 0.0240(8) Uani 1 1 d .
B1 B -0.0255(5) -0.1527(4) 0.13412(17) 0.0218(11) Uani 1 1 d .
C1 C 0.0220(4) 0.3239(4) 0.20288(16) 0.0247(9) Uani 1 1 d .
C2 C -0.0980(4) 0.2744(4) 0.19908(16) 0.0216(9) Uani 1 1 d .
C3 C -0.1623(4) 0.3009(4) 0.15584(17) 0.0255(10) Uani 1 1 d .
C4 C -0.0827(5) 0.3676(4) 0.13297(17) 0.0269(10) Uani 1 1 d .
C5 C 0.0295(5) 0.3836(4) 0.16179(17) 0.0280(11) Uani 1 1 d .
C6 C 0.1178(5) 0.3269(5) 0.24437(17) 0.0336(11) Uani 1 1 d .
H6A H 0.1045 0.3929 0.2621 0.050 Uiso 1 1 calc R
H6B H 0.2026 0.3288 0.2353 0.050 Uiso 1 1 calc R
H6C H 0.1087 0.2610 0.2627 0.050 Uiso 1 1 calc R
C7 C -0.1564(5) 0.2142(5) 0.23519(18) 0.0333(12) Uani 1 1 d .
H7A H -0.2350 0.2508 0.2403 0.050 Uiso 1 1 calc R
H7B H -0.0980 0.2144 0.2633 0.050 Uiso 1 1 calc R
H7C H -0.1743 0.1379 0.2256 0.050 Uiso 1 1 calc R
C8 C -0.3015(5) 0.2786(5) 0.14259(19) 0.0364(12) Uani 1 1 d .
H8A H -0.3501 0.3164 0.1637 0.055 Uiso 1 1 calc R
H8B H -0.3172 0.1991 0.1436 0.055 Uiso 1 1 calc R
H8C H -0.3273 0.3059 0.1118 0.055 Uiso 1 1 calc R
C9 C -0.1155(5) 0.4224(5) 0.08759(18) 0.0370(13) Uani 1 1 d .
H9A H -0.1416 0.4987 0.0920 0.056 Uiso 1 1 calc R
H9B H -0.1845 0.3822 0.0700 0.056 Uiso 1 1 calc R
H9C H -0.0417 0.4220 0.0712 0.056 Uiso 1 1 calc R
C10 C 0.1335(5) 0.4608(4) 0.1532(2) 0.0366(13) Uani 1 1 d .
H10A H 0.1086 0.5368 0.1588 0.055 Uiso 1 1 calc R
H10B H 0.1496 0.4537 0.1216 0.055 Uiso 1 1 calc R
H10C H 0.2101 0.4424 0.1734 0.055 Uiso 1 1 calc R
C11 C -0.0567(4) -0.0486(4) 0.10006(15) 0.0216(9) Uani 1 1 d .
C12 C 0.0283(4) -0.0121(4) 0.07073(15) 0.0248(10) Uani 1 1 d .
H12A H 0.1076 -0.0549 0.0693 0.030 Uiso 1 1 calc R
C13 C 0.0069(5) 0.0830(4) 0.04422(17) 0.0317(12) Uani 1 1 d .
H13A H 0.0696 0.1056 0.0238 0.038 Uiso 1 1 calc R
C14 C -0.1010(5) 0.1431(4) 0.04481(17) 0.0331(12) Uani 1 1 d .
H14A H -0.1178 0.2087 0.0246 0.040 Uiso 1 1 calc R
C15 C -0.1883(5) 0.1109(4) 0.07265(18) 0.0351(13) Uani 1 1 d .
H15A H -0.2692 0.1524 0.0722 0.042 Uiso 1 1 calc R
C16 C -0.1649(4) 0.0190(4) 0.10067(16) 0.0263(10) Uani 1 1 d .
H16A H -0.2303 -0.0039 0.1199 0.032 Uiso 1 1 calc R
C17 C 0.0104(4) -0.0933(4) 0.18371(15) 0.0211(9) Uani 1 1 d .
C18 C 0.1128(4) -0.0206(4) 0.19082(15) 0.0228(9) Uani 1 1 d .
H18A H 0.1625 -0.0097 0.1669 0.027 Uiso 1 1 calc R
C19 C 0.1454(4) 0.0369(4) 0.23141(16) 0.0260(10) Uani 1 1 d .
H19A H 0.2150 0.0860 0.2346 0.031 Uiso 1 1 calc R
C20 C 0.0757(5) 0.0216(4) 0.26673(17) 0.0294(11) Uani 1 1 d .
H20A H 0.0973 0.0592 0.2946 0.035 Uiso 1 1 calc R
C21 C -0.0264(5) -0.0493(4) 0.26097(17) 0.0301(11) Uani 1 1 d .
H21A H -0.0751 -0.0606 0.2851 0.036 Uiso 1 1 calc R
C22 C -0.0582(5) -0.1040(4) 0.22018(17) 0.0265(10) Uani 1 1 d .
H22A H -0.1299 -0.1509 0.2170 0.032 Uiso 1 1 calc R
C23 C 0.0877(4) -0.2264(4) 0.11699(16) 0.0212(9) Uani 1 1 d .
C24 C 0.2093(4) -0.2357(4) 0.14032(17) 0.0260(10) Uani 1 1 d .
H24A H 0.2282 -0.2004 0.1689 0.031 Uiso 1 1 calc R
C25 C 0.3034(5) -0.2953(4) 0.12281(19) 0.0330(12) Uani 1 1 d .
H25A H 0.3856 -0.2981 0.1391 0.040 Uiso 1 1 calc R
C26 C 0.2787(5) -0.3502(4) 0.08213(19) 0.0318(12) Uani 1 1 d .
H26A H 0.3427 -0.3916 0.0704 0.038 Uiso 1 1 calc R
C27 C 0.1579(5) -0.3438(4) 0.05848(17) 0.0294(11) Uani 1 1 d .
H27A H 0.1383 -0.3820 0.0306 0.035 Uiso 1 1 calc R
C28 C 0.0669(4) -0.2817(4) 0.07560(16) 0.0255(10) Uani 1 1 d .
H28A H -0.0139 -0.2764 0.0584 0.031 Uiso 1 1 calc R
C29 C -0.1482(4) -0.2372(4) 0.13458(16) 0.0230(10) Uani 1 1 d .
C30 C -0.1379(4) -0.3273(4) 0.16447(15) 0.0247(9) Uani 1 1 d .
H30A H -0.0620 -0.3366 0.1844 0.030 Uiso 1 1 calc R
C31 C -0.2336(5) -0.4028(4) 0.16608(16) 0.0267(10) Uani 1 1 d .
H31A H -0.2230 -0.4619 0.1871 0.032 Uiso 1 1 calc R
C32 C -0.3448(5) -0.3928(4) 0.13725(17) 0.0291(11) Uani 1 1 d .
H32A H -0.4111 -0.4444 0.1384 0.035 Uiso 1 1 calc R
C33 C -0.3578(5) -0.3066(4) 0.10685(17) 0.0300(11) Uani 1 1 d .
H33A H -0.4334 -0.2992 0.0866 0.036 Uiso 1 1 calc R
C34 C -0.2615(4) -0.2302(4) 0.10545(16) 0.0269(10) Uani 1 1 d .
H34A H -0.2728 -0.1716 0.0842 0.032 Uiso 1 1 calc R
C35 C 0.3652(4) 0.1375(4) 0.16008(17) 0.0273(11) Uani 1 1 d .
C36 C 0.4421(5) 0.1420(5) 0.20130(18) 0.0333(12) Uani 1 1 d .
H36A H 0.4296 0.1974 0.2229 0.040 Uiso 1 1 calc R
C37 C 0.5377(5) 0.0642(5) 0.2106(2) 0.0398(14) Uani 1 1 d .
H37A H 0.5898 0.0659 0.2389 0.048 Uiso 1 1 calc R
C38 C 0.5572(5) -0.0153(5) 0.1791(2) 0.0425(14) Uani 1 1 d .
H38A H 0.6225 -0.0682 0.1856 0.051 Uiso 1 1 calc R
C39 C 0.4823(5) -0.0173(5) 0.1386(2) 0.0370(12) Uani 1 1 d .
H39A H 0.4961 -0.0714 0.1167 0.044 Uiso 1 1 calc R
C40 C 0.3861(5) 0.0588(4) 0.12902(19) 0.0338(12) Uani 1 1 d .
H40A H 0.3342 0.0562 0.1007 0.041 Uiso 1 1 calc R
C41 C 0.2601(4) 0.2902(4) 0.07726(16) 0.0243(10) Uani 1 1 d .
C42 C 0.3838(5) 0.3239(5) 0.08566(18) 0.0327(11) Uani 1 1 d .
H42A H 0.4311 0.3072 0.1140 0.039 Uiso 1 1 calc R
C43 C 0.4405(5) 0.3817(4) 0.05348(18) 0.0307(11) Uani 1 1 d .
H43A H 0.5255 0.4049 0.0602 0.037 Uiso 1 1 calc R
C44 C 0.3732(5) 0.4061(4) 0.01123(18) 0.0316(12) Uani 1 1 d .
H44A H 0.4122 0.4434 -0.0113 0.038 Uiso 1 1 calc R
C45 C 0.2487(5) 0.3745(4) 0.00332(17) 0.0282(11) Uani 1 1 d .
H45A H 0.2008 0.3919 -0.0248 0.034 Uiso 1 1 calc R
C46 C 0.1926(4) 0.3180(4) 0.03551(16) 0.0270(10) Uani 1 1 d .
H46A H 0.1065 0.2976 0.0292 0.032 Uiso 1 1 calc R
C47 C 0.6163(9) 0.0054(16) -0.0129(3) 0.109(4) Uani 1 1 d .
H47 H 0.6979 0.0089 -0.0221 0.130 Uiso 1 1 calc R
C48 C 0.5446(15) 0.1003(10) -0.0103(3) 0.096(3) Uani 1 1 d .
H48 H 0.5765 0.1705 -0.0173 0.115 Uiso 1 1 calc R
C49 C 0.4327(13) 0.0907(9) 0.0021(3) 0.085(3) Uani 1 1 d .
H49 H 0.3834 0.1554 0.0035 0.102 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'
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
Cnt1 Sm1 N1 100.6 . .
Cnt1 Sm1 N2 107.2 . .
Cnt1 Sm1 C18 122.5 . .
Cnt2 Sm1 N1 125.7 . .
Cnt2 Sm1 N2 99.8 . .
Cnt2 Sm1 C18 92.1 . .
Cnt1 Sm1 Cnt2 126.6 . .
N2 Sm1 N1 34.31(13) . .
N2 Sm1 C4 94.73(15) . .
N1 Sm1 C4 103.93(15) . .
N2 Sm1 C5 80.77(15) . .
N1 Sm1 C5 77.29(15) . .
C4 Sm1 C5 30.27(15) . .
N2 Sm1 C1 100.50(14) . .
N1 Sm1 C1 81.31(13) . .
C4 Sm1 C1 50.71(15) . .
C5 Sm1 C1 30.92(15) . .
N2 Sm1 C3 125.10(15) . .
N1 Sm1 C3 126.65(14) . .
C4 Sm1 C3 30.47(15) . .
C5 Sm1 C3 49.96(15) . .
C1 Sm1 C3 50.22(14) . .
N2 Sm1 C2 129.29(14) . .
N1 Sm1 C2 110.79(13) . .
C4 Sm1 C2 50.35(14) . .
C5 Sm1 C2 50.14(14) . .
C1 Sm1 C2 30.22(13) . .
C3 Sm1 C2 30.33(14) . .
N2 Sm1 C18 105.14(14) . .
N1 Sm1 C18 81.51(13) . .
C4 Sm1 C18 149.02(14) . .
C5 Sm1 C18 129.96(14) . .
C1 Sm1 C18 101.54(14) . .
C3 Sm1 C18 123.79(14) . .
C2 Sm1 C18 98.95(13) . .
N2 Sm1 C16 128.00(14) . .
N1 Sm1 C16 147.83(14) . .
C4 Sm1 C16 104.51(14) . .
C5 Sm1 C16 133.65(15) . .
C1 Sm1 C16 129.09(14) . .
C3 Sm1 C16 85.40(14) . .
C2 Sm1 C16 98.87(14) . .
C18 Sm1 C16 81.85(13) . .
N2 Sm1 C15 114.66(15) . .
N1 Sm1 C15 147.79(15) . .
C4 Sm1 C15 82.46(15) . .
C5 Sm1 C15 112.69(15) . .
C1 Sm1 C15 123.57(14) . .
C3 Sm1 C15 73.37(15) . .
C2 Sm1 C15 97.68(15) . .
C18 Sm1 C15 109.35(14) . .
C16 Sm1 C15 27.74(14) . .
N2 Sm1 C14 87.54(15) . .
N1 Sm1 C14 121.10(15) . .
C4 Sm1 C14 83.79(15) . .
C5 Sm1 C14 109.80(15) . .
C1 Sm1 C14 134.08(14) . .
C3 Sm1 C14 88.25(15) . .
C2 Sm1 C14 117.45(15) . .
C18 Sm1 C14 119.98(13) . .
C16 Sm1 C14 48.53(14) . .
C15 Sm1 C14 27.12(15) . .
N2 Sm1 C13 72.21(14) . .
N1 Sm1 C13 101.19(14) . .
C4 Sm1 C13 106.49(15) . .
C5 Sm1 C13 126.11(14) . .
C1 Sm1 C13 156.29(14) . .
C3 Sm1 C13 114.92(15) . .
C2 Sm1 C13 143.83(15) . .
C18 Sm1 C13 102.15(14) . .
C16 Sm1 C13 56.15(14) . .
C15 Sm1 C13 47.54(16) . .
C14 Sm1 C13 26.68(15) . .
N2 Sm1 C12 83.39(14) . .
N1 Sm1 C12 101.06(13) . .
C4 Sm1 C12 131.49(14) . .
C5 Sm1 C12 153.13(14) . .
C1 Sm1 C12 175.57(14) . .
C3 Sm1 C12 128.98(14) . .
C2 Sm1 C12 146.50(13) . .
C18 Sm1 C12 75.24(13) . .
C16 Sm1 C12 47.89(13) . .
C15 Sm1 C12 55.74(14) . .
C14 Sm1 C12 47.72(13) . .
C13 Sm1 C12 27.22(13) . .
N2 Sm1 C11 110.07(13) . .
N1 Sm1 C11 120.35(13) . .
C4 Sm1 C11 131.30(14) . .
C5 Sm1 C11 161.35(14) . .
C1 Sm1 C11 148.38(14) . .
C3 Sm1 C11 112.98(14) . .
C2 Sm1 C11 120.61(13) . .
C18 Sm1 C11 63.33(13) . .
C16 Sm1 C11 27.95(13) . .
C15 Sm1 C11 49.36(13) . .
C14 Sm1 C11 57.32(13) . .
C13 Sm1 C11 48.88(13) . .
C12 Sm1 C11 27.34(12) . .
N2 N1 C35 118.3(4) . .
N2 N1 Sm1 62.0(2) . .
C35 N1 Sm1 126.9(3) . .
C41 N2 N1 116.6(4) . .
C41 N2 Sm1 154.0(3) . .
N1 N2 Sm1 83.7(2) . .
C11 B1 C23 109.3(4) . .
C11 B1 C17 103.1(3) . .
C23 B1 C17 114.9(4) . .
C11 B1 C29 112.5(4) . .
C23 B1 C29 106.4(3) . .
C17 B1 C29 110.9(4) . .
C2 C1 C5 107.2(4) . .
C2 C1 C6 126.6(4) . .
C5 C1 C6 125.7(4) . .
C2 C1 Sm1 75.9(3) . .
C5 C1 Sm1 74.2(3) . .
C6 C1 Sm1 121.8(3) . .
C1 C2 C3 108.0(4) . .
C1 C2 C7 127.5(4) . .
C3 C2 C7 124.3(4) . .
C1 C2 Sm1 73.8(3) . .
C3 C2 Sm1 74.0(3) . .
C7 C2 Sm1 122.9(3) . .
C4 C3 C2 108.3(4) . .
C4 C3 C8 127.6(5) . .
C2 C3 C8 122.9(4) . .
C4 C3 Sm1 73.8(3) . .
C2 C3 Sm1 75.6(3) . .
C8 C3 Sm1 126.2(3) . .
C5 C4 C3 107.9(4) . .
C5 C4 C9 125.0(5) . .
C3 C4 C9 126.8(5) . .
C5 C4 Sm1 75.2(3) . .
C3 C4 Sm1 75.8(3) . .
C9 C4 Sm1 119.8(3) . .
C4 C5 C1 108.5(4) . .
C4 C5 C10 125.4(5) . .
C1 C5 C10 125.8(5) . .
C4 C5 Sm1 74.5(3) . .
C1 C5 Sm1 74.9(3) . .
C10 C5 Sm1 122.1(3) . .
C12 C11 C16 114.7(4) . .
C12 C11 B1 122.1(4) . .
C16 C11 B1 122.9(4) . .
C12 C11 Sm1 76.3(3) . .
C16 C11 Sm1 72.3(3) . .
B1 C11 Sm1 115.1(3) . .
C13 C12 C11 122.4(5) . .
C13 C12 Sm1 75.8(3) . .
C11 C12 Sm1 76.4(3) . .
C14 C13 C12 120.6(5) . .
C14 C13 Sm1 76.5(3) . .
C12 C13 Sm1 77.0(3) . .
C13 C14 C15 119.6(5) . .
C13 C14 Sm1 76.9(3) . .
C15 C14 Sm1 75.2(3) . .
C14 C15 C16 120.0(5) . .
C14 C15 Sm1 77.7(3) . .
C16 C15 Sm1 74.4(3) . .
C15 C16 C11 122.5(5) . .
C15 C16 Sm1 77.8(3) . .
C11 C16 Sm1 79.8(3) . .
C22 C17 C18 114.9(4) . .
C22 C17 B1 125.0(4) . .
C18 C17 B1 120.0(4) . .
C19 C18 C17 123.2(4) . .
C19 C18 Sm1 95.6(3) . .
C17 C18 Sm1 103.9(3) . .
C20 C19 C18 119.5(5) . .
C19 C20 C21 119.0(5) . .
C20 C21 C22 120.5(5) . .
C21 C22 C17 122.9(5) . .
C28 C23 C24 115.7(4) . .
C28 C23 B1 119.7(4) . .
C24 C23 B1 124.6(4) . .
C25 C24 C23 121.8(5) . .
C26 C25 C24 120.8(5) . .
C25 C26 C27 118.6(4) . .
C28 C27 C26 119.9(5) . .
C27 C28 C23 123.2(5) . .
C34 C29 C30 115.6(4) . .
C34 C29 B1 125.3(4) . .
C30 C29 B1 119.0(4) . .
C31 C30 C29 122.6(4) . .
C30 C31 C32 120.4(5) . .
C33 C32 C31 118.8(5) . .
C32 C33 C34 120.8(5) . .
C33 C34 C29 121.9(5) . .
C40 C35 C36 119.7(5) . .
C40 C35 N1 122.1(4) . .
C36 C35 N1 118.1(5) . .
C35 C36 C37 119.1(5) . .
C38 C37 C36 120.6(5) . .
C39 C38 C37 119.4(5) . .
C38 C39 C40 120.6(6) . .
C35 C40 C39 120.5(5) . .
C42 C41 N2 124.5(4) . .
C42 C41 C46 117.8(4) . .
N2 C41 C46 117.6(4) . .
C41 C42 C43 121.3(5) . .
C42 C43 C44 120.5(5) . .
C45 C44 C43 118.1(5) . .
C46 C45 C44 121.2(5) . .
C45 C46 C41 121.1(4) . .
C49 C47 C48 118.2(9) 3_655 .
C49 C48 C47 118.4(10) . .
C48 C49 C47 123.4(9) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Cnt1 2.410 .
Sm1 Cnt2 2.602 .
Sm1 N2 2.249(4) .
Sm1 N1 2.530(4) .
Sm1 C4 2.673(5) .
Sm1 C5 2.683(5) .
Sm1 C1 2.692(5) .
Sm1 C3 2.699(4) .
Sm1 C2 2.719(4) .
Sm1 C18 2.875(4) .
Sm1 C16 2.888(5) .
Sm1 C15 2.931(5) .
Sm1 C14 2.963(5) .
Sm1 C13 2.968(5) .
Sm1 C12 2.983(5) .
Sm1 C11 2.984(4) .
N1 N2 1.435(5) .
N1 C35 1.452(6) .
N2 C41 1.394(6) .
B1 C11 1.627(7) .
B1 C23 1.638(7) .
B1 C17 1.644(7) .
B1 C29 1.668(7) .
C1 C2 1.411(6) .
C1 C5 1.433(7) .
C1 C6 1.502(6) .
C2 C3 1.418(7) .
C2 C7 1.500(7) .
C3 C4 1.412(7) .
C3 C8 1.517(7) .
C4 C5 1.399(7) .
C4 C9 1.507(7) .
C5 C10 1.501(7) .
C11 C12 1.410(6) .
C11 C16 1.421(6) .
C12 C13 1.401(7) .
C13 C14 1.369(8) .
C14 C15 1.382(8) .
C15 C16 1.396(7) .
C17 C22 1.392(6) .
C17 C18 1.403(6) .
C18 C19 1.400(7) .
C19 C20 1.377(7) .
C20 C21 1.385(7) .
C21 C22 1.388(7) .
C23 C28 1.397(7) .
C23 C24 1.401(6) .
C24 C25 1.395(7) .
C25 C26 1.378(8) .
C26 C27 1.394(7) .
C27 C28 1.379(7) .
C29 C34 1.402(6) .
C29 C30 1.405(7) .
C30 C31 1.380(6) .
C31 C32 1.382(7) .
C32 C33 1.378(7) .
C33 C34 1.390(7) .
C35 C40 1.367(7) .
C35 C36 1.389(7) .
C36 C37 1.394(8) .
C37 C38 1.380(9) .
C38 C39 1.361(8) .
C39 C40 1.385(7) .
C41 C42 1.378(7) .
C41 C46 1.398(7) .
C42 C43 1.388(7) .
C43 C44 1.400(7) .
C44 C45 1.379(7) .
C45 C46 1.376(7) .
C47 C49 1.333(16) 3_655
C47 C48 1.392(16) .
C48 C49 1.303(14) .
C49 C47 1.333(16) 3_655
