#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324981.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_4324981
loop_
_publ_author_name
'Matthew R. MacDonald'
'Joseph W. Ziller'
'William J. Evans'
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_contact_author_email       wevans@uci.edu
_publ_contact_author_fax         '1  949 824 2210'
_publ_contact_author_phone       '1  949 824 5174'
_publ_section_title
;
 Coordination and Reductive Chemistry of Tetraphenylborate Complexes of
 Trivalent Rare Earth Metallocene Cations, [(C5Me5)2Ln][(μ-Ph)2BPh2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1021/ic2000409
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50 H62 B O2 Sm'
_chemical_formula_weight         856.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 105.3136(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3283(3)
_cell_length_b                   14.1678(5)
_cell_length_c                   15.6546(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.50
_cell_volume                     2209.39(12)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26182
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                5353
_reflns_number_total             5504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000409_si_002_05.cif
_cod_data_source_block           mrm5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_database_code               4324981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 0.658049(5) 0.7500 0.01475(3) Uani 1 2 d S . .
O1 O 0.34444(11) 0.77334(8) 0.67703(7) 0.0370(2) Uani 1 1 d . A .
C5 C 0.55218(12) 0.66615(7) 0.59256(7) 0.0163(2) Uani 1 1 d . A .
C1 C 0.4665(5) 0.5896(4) 0.5846(3) 0.0168(8) Uani 0.506(2) 1 d P A 1
C2 C 0.5362(4) 0.51536(19) 0.6396(2) 0.0169(5) Uani 0.506(2) 1 d P A 1
C3 C 0.6664(4) 0.5481(2) 0.68174(19) 0.0149(5) Uani 0.506(2) 1 d P A 1
C4 C 0.6778(5) 0.6418(2) 0.6531(4) 0.0160(8) Uani 0.506(2) 1 d P A 1
C6 C 0.3245(3) 0.5798(2) 0.52688(18) 0.0250(6) Uani 0.506(2) 1 d P A 1
H6A H 0.3220 0.5319 0.4813 0.037 Uiso 0.506(2) 1 calc PR A 1
H6B H 0.2942 0.6405 0.4985 0.037 Uiso 0.506(2) 1 calc PR A 1
H6C H 0.2652 0.5607 0.5634 0.037 Uiso 0.506(2) 1 calc PR A 1
C7 C 0.4845(3) 0.41492(17) 0.63890(16) 0.0252(6) Uani 0.506(2) 1 d P A 1
H7A H 0.4736 0.3873 0.5800 0.038 Uiso 0.506(2) 1 calc PR A 1
H7B H 0.3977 0.4154 0.6532 0.038 Uiso 0.506(2) 1 calc PR A 1
H7C H 0.5488 0.3773 0.6830 0.038 Uiso 0.506(2) 1 calc PR A 1
C8 C 0.7807(3) 0.49385(18) 0.74134(17) 0.0253(6) Uani 0.506(2) 1 d P A 1
H8A H 0.8528 0.4863 0.7119 0.038 Uiso 0.506(2) 1 calc PR A 1
H8B H 0.7488 0.4316 0.7539 0.038 Uiso 0.506(2) 1 calc PR A 1
H8C H 0.8147 0.5285 0.7969 0.038 Uiso 0.506(2) 1 calc PR A 1
C9 C 0.8021(3) 0.7020(2) 0.67606(17) 0.0246(6) Uani 0.506(2) 1 d P A 1
H9A H 0.8573 0.6876 0.6355 0.037 Uiso 0.506(2) 1 calc PR A 1
H9B H 0.8535 0.6888 0.7370 0.037 Uiso 0.506(2) 1 calc PR A 1
H9C H 0.7766 0.7688 0.6706 0.037 Uiso 0.506(2) 1 calc PR A 1
C10 C 0.5210(4) 0.7599(3) 0.5453(3) 0.0222(7) Uani 0.506(2) 1 d P A 1
H10A H 0.5730 0.7659 0.5015 0.033 Uiso 0.506(2) 1 calc PR A 1
H10B H 0.5448 0.8113 0.5885 0.033 Uiso 0.506(2) 1 calc PR A 1
H10C H 0.4249 0.7631 0.5153 0.033 Uiso 0.506(2) 1 calc PR A 1
C1B C 0.5007(5) 0.5722(3) 0.6035(3) 0.0134(8) Uani 0.494(2) 1 d P A 2
C2B C 0.6029(5) 0.5261(2) 0.6690(2) 0.0134(5) Uani 0.494(2) 1 d P A 2
C3B C 0.7107(3) 0.5893(2) 0.70028(18) 0.0154(5) Uani 0.494(2) 1 d P A 2
C4B C 0.6804(6) 0.6752(2) 0.6535(4) 0.0156(8) Uani 0.494(2) 1 d P A 2
C6B C 0.3688(3) 0.5340(2) 0.55408(18) 0.0232(5) Uani 0.494(2) 1 d P A 2
H6BA H 0.3777 0.5030 0.4999 0.035 Uiso 0.494(2) 1 calc PR A 2
H6BB H 0.3037 0.5856 0.5385 0.035 Uiso 0.494(2) 1 calc PR A 2
H6BC H 0.3379 0.4879 0.5911 0.035 Uiso 0.494(2) 1 calc PR A 2
C7B C 0.6070(3) 0.42174(16) 0.68826(18) 0.0238(6) Uani 0.494(2) 1 d P A 2
H7BA H 0.6546 0.3891 0.6504 0.036 Uiso 0.494(2) 1 calc PR A 2
H7BB H 0.5152 0.3973 0.6764 0.036 Uiso 0.494(2) 1 calc PR A 2
H7BC H 0.6539 0.4109 0.7506 0.036 Uiso 0.494(2) 1 calc PR A 2
C8B C 0.8414(2) 0.56775(19) 0.76811(17) 0.0252(6) Uani 0.494(2) 1 d P A 2
H8BA H 0.9121 0.5570 0.7380 0.038 Uiso 0.494(2) 1 calc PR A 2
H8BB H 0.8306 0.5110 0.8014 0.038 Uiso 0.494(2) 1 calc PR A 2
H8BC H 0.8662 0.6212 0.8089 0.038 Uiso 0.494(2) 1 calc PR A 2
C9B C 0.7721(3) 0.7600(2) 0.66351(19) 0.0242(6) Uani 0.494(2) 1 d P A 2
H9BA H 0.8260 0.7557 0.6207 0.036 Uiso 0.494(2) 1 calc PR A 2
H9BB H 0.8316 0.7615 0.7237 0.036 Uiso 0.494(2) 1 calc PR A 2
H9BC H 0.7180 0.8178 0.6526 0.036 Uiso 0.494(2) 1 calc PR A 2
C10B C 0.4840(4) 0.7361(3) 0.5234(3) 0.0243(8) Uani 0.494(2) 1 d P A 2
H10D H 0.5153 0.7272 0.4701 0.036 Uiso 0.494(2) 1 calc PR A 2
H10E H 0.5054 0.8002 0.5461 0.036 Uiso 0.494(2) 1 calc PR A 2
H10F H 0.3866 0.7264 0.5089 0.036 Uiso 0.494(2) 1 calc PR A 2
C11 C 0.27221(15) 0.83818(10) 0.64121(10) 0.0317(3) Uani 1 1 d . . .
C12 C 0.30753(17) 0.93829(12) 0.66641(12) 0.0449(4) Uani 1 1 d . A .
H12A H 0.4054 0.9451 0.6851 0.067 Uiso 1 1 calc R . .
H12B H 0.2697 0.9562 0.7153 0.067 Uiso 1 1 calc R . .
H12C H 0.2707 0.9793 0.6154 0.067 Uiso 1 1 calc R . .
C13 C 0.14740(19) 0.82037(13) 0.57076(15) 0.0578(6) Uani 1 1 d . A .
H13A H 0.1297 0.7524 0.5659 0.087 Uiso 1 1 calc R . .
H13B H 0.1576 0.8444 0.5142 0.087 Uiso 1 1 calc R . .
H13C H 0.0722 0.8526 0.5856 0.087 Uiso 1 1 calc R . .
B1 B 1.0000 0.17892(12) 0.7500 0.0188(3) Uani 1 2 d S . .
C14 C 1.12095(12) 0.11298(8) 0.80966(8) 0.0214(2) Uani 1 1 d . B .
C15 C 1.25683(13) 0.13683(9) 0.82940(10) 0.0287(3) Uani 1 1 d . . .
H15A H 1.2824 0.1924 0.8040 0.034 Uiso 1 1 calc R B .
C16 C 1.35666(14) 0.08197(11) 0.88514(11) 0.0394(4) Uani 1 1 d . B .
H16A H 1.4482 0.0997 0.8956 0.047 Uiso 1 1 calc R . .
C17 C 1.32312(17) 0.00246(12) 0.92484(10) 0.0442(4) Uani 1 1 d . . .
H17A H 1.3909 -0.0348 0.9628 0.053 Uiso 1 1 calc R B .
C18 C 1.19027(19) -0.02238(14) 0.90883(12) 0.0505(4) Uani 1 1 d . B .
H18A H 1.1656 -0.0765 0.9368 0.061 Uiso 1 1 calc R . .
C19 C 1.09156(15) 0.03165(11) 0.85159(11) 0.0392(3) Uani 1 1 d . . .
H19A H 1.0005 0.0124 0.8406 0.047 Uiso 1 1 calc R B .
C20 C 0.9379(7) 0.2384(5) 0.8281(5) 0.0121(11) Uani 0.479(10) 1 d P B 1
C21 C 1.0000(5) 0.3210(3) 0.8631(3) 0.0190(8) Uani 0.479(10) 1 d P B 1
H21A H 1.0704 0.3452 0.8407 0.023 Uiso 0.479(10) 1 calc PR B 1
C22 C 0.9631(6) 0.3706(3) 0.9303(2) 0.0200(9) Uani 0.479(10) 1 d P B 1
H22A H 1.0080 0.4275 0.9529 0.024 Uiso 0.479(10) 1 calc PR B 1
C23 C 0.8611(7) 0.3365(3) 0.9637(2) 0.0239(11) Uani 0.479(10) 1 d P B 1
H23A H 0.8344 0.3698 1.0089 0.029 Uiso 0.479(10) 1 calc PR B 1
C24 C 0.7987(6) 0.2530(3) 0.9300(2) 0.0258(10) Uani 0.479(10) 1 d P B 1
H24A H 0.7294 0.2281 0.9530 0.031 Uiso 0.479(10) 1 calc PR B 1
C25 C 0.8361(6) 0.2050(4) 0.8628(4) 0.0199(9) Uani 0.479(10) 1 d P B 1
H25A H 0.7911 0.1482 0.8402 0.024 Uiso 0.479(10) 1 calc PR B 1
C20B C 0.9700(6) 0.2479(6) 0.8204(6) 0.0160(10) Uani 0.521(10) 1 d P B 2
C21B C 1.0369(5) 0.3343(3) 0.8484(3) 0.0167(8) Uani 0.521(10) 1 d P B 2
H21B H 1.1020 0.3552 0.8196 0.020 Uiso 0.521(10) 1 calc PR B 2
C22B C 1.0131(5) 0.3904(3) 0.9155(2) 0.0212(10) Uani 0.521(10) 1 d P B 2
H22B H 1.0605 0.4481 0.9306 0.025 Uiso 0.521(10) 1 calc PR B 2
C23B C 0.9215(6) 0.3629(3) 0.9600(2) 0.0242(9) Uani 0.521(10) 1 d P B 2
H23B H 0.9046 0.4016 1.0054 0.029 Uiso 0.521(10) 1 calc PR B 2
C24B C 0.8544(6) 0.2788(3) 0.9384(2) 0.0269(9) Uani 0.521(10) 1 d P B 2
H24B H 0.7910 0.2587 0.9689 0.032 Uiso 0.521(10) 1 calc PR B 2
C25B C 0.8804(6) 0.2223(4) 0.8702(4) 0.0231(9) Uani 0.521(10) 1 d P B 2
H25B H 0.8347 0.1637 0.8573 0.028 Uiso 0.521(10) 1 calc PR B 2
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'
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
Cnt Sm1 O1 107.1 . .
Cnt Sm1 O1 104.5 . 2_656
Cnt Sm1 Cnt 133.6 . 2_656
O1 Sm1 O1 92.55(6) . 2_656
O1 Sm1 C1B 93.27(9) . .
O1 Sm1 C1B 126.18(13) 2_656 .
O1 Sm1 C1B 126.18(13) . 2_656
O1 Sm1 C1B 93.27(9) 2_656 2_656
C1B Sm1 C1B 124.1(2) . 2_656
O1 Sm1 C2B 114.46(12) . 2_656
O1 Sm1 C2B 124.52(8) 2_656 2_656
C1B Sm1 C2B 100.85(12) . 2_656
C1B Sm1 C2B 31.50(10) 2_656 2_656
O1 Sm1 C2B 124.52(8) . .
O1 Sm1 C2B 114.46(12) 2_656 .
C1B Sm1 C2B 31.50(10) . .
C1B Sm1 C2B 100.85(12) 2_656 .
C2B Sm1 C2B 89.62(14) 2_656 .
O1 Sm1 C5 98.03(3) . 2_656
O1 Sm1 C5 78.50(3) 2_656 2_656
C1B Sm1 C5 152.42(12) . 2_656
C1B Sm1 C5 32.22(11) 2_656 2_656
C2B Sm1 C5 51.59(6) 2_656 2_656
C2B Sm1 C5 133.04(6) . 2_656
O1 Sm1 C5 78.50(3) . .
O1 Sm1 C5 98.03(3) 2_656 .
C1B Sm1 C5 32.22(11) . .
C1B Sm1 C5 152.43(12) 2_656 .
C2B Sm1 C5 133.04(6) 2_656 .
C2B Sm1 C5 51.59(6) . .
C5 Sm1 C5 175.06(5) 2_656 .
O1 Sm1 C3B 83.74(9) . 2_656
O1 Sm1 C3B 127.68(6) 2_656 2_656
C1B Sm1 C3B 106.14(14) . 2_656
C1B Sm1 C3B 51.81(12) 2_656 2_656
C2B Sm1 C3B 30.80(11) 2_656 2_656
C2B Sm1 C3B 110.09(13) . 2_656
C5 Sm1 C3B 50.81(6) 2_656 2_656
C5 Sm1 C3B 131.55(6) . 2_656
O1 Sm1 C3B 127.68(6) . .
O1 Sm1 C3B 83.74(9) 2_656 .
C1B Sm1 C3B 51.81(12) . .
C1B Sm1 C3B 106.14(14) 2_656 .
C2B Sm1 C3B 110.09(13) 2_656 .
C2B Sm1 C3B 30.80(11) . .
C5 Sm1 C3B 131.55(6) 2_656 .
C5 Sm1 C3B 50.81(6) . .
C3B Sm1 C3B 137.39(16) 2_656 .
O1 Sm1 C4 105.40(10) . .
O1 Sm1 C4 81.54(10) 2_656 .
C1B Sm1 C4 45.48(16) . .
C1B Sm1 C4 128.38(16) 2_656 .
C2B Sm1 C4 129.38(12) 2_656 .
C2B Sm1 C4 40.88(11) . .
C5 Sm1 C4 149.73(12) 2_656 .
C5 Sm1 C4 31.10(11) . .
C3B Sm1 C4 149.60(12) 2_656 .
C3B Sm1 C4 22.36(12) . .
O1 Sm1 C4 81.55(10) . 2_656
O1 Sm1 C4 105.40(10) 2_656 2_656
C1B Sm1 C4 128.38(16) . 2_656
C1B Sm1 C4 45.48(16) 2_656 2_656
C2B Sm1 C4 40.88(11) 2_656 2_656
C2B Sm1 C4 129.38(12) . 2_656
C5 Sm1 C4 31.09(11) 2_656 2_656
C5 Sm1 C4 149.74(12) . 2_656
C3B Sm1 C4 22.36(12) 2_656 2_656
C3B Sm1 C4 149.60(12) . 2_656
C4 Sm1 C4 170.16(15) . 2_656
O1 Sm1 C1 127.61(14) . 2_656
O1 Sm1 C1 83.47(9) 2_656 2_656
C1B Sm1 C1 130.45(12) . 2_656
C1B Sm1 C1 9.87(10) 2_656 2_656
C2B Sm1 C1 41.36(11) 2_656 2_656
C2B Sm1 C1 103.94(16) . 2_656
C5 Sm1 C1 29.92(14) 2_656 2_656
C5 Sm1 C1 153.86(14) . 2_656
C3B Sm1 C1 59.96(12) 2_656 2_656
C3B Sm1 C1 103.87(14) . 2_656
C4 Sm1 C1 125.29(17) . 2_656
C4 Sm1 C1 50.26(16) 2_656 2_656
O1 Sm1 C1 83.47(9) . .
O1 Sm1 C1 127.61(14) 2_656 .
C1B Sm1 C1 9.87(10) . .
C1B Sm1 C1 130.45(13) 2_656 .
C2B Sm1 C1 103.94(16) 2_656 .
C2B Sm1 C1 41.36(11) . .
C5 Sm1 C1 153.86(14) 2_656 .
C5 Sm1 C1 29.92(14) . .
C3B Sm1 C1 103.87(15) 2_656 .
C3B Sm1 C1 59.95(12) . .
C4 Sm1 C1 50.25(16) . .
C4 Sm1 C1 125.30(17) 2_656 .
C1 Sm1 C1 137.9(2) 2_656 .
O1 Sm1 C4B 98.57(11) . .
O1 Sm1 C4B 74.16(10) 2_656 .
C1B Sm1 C4B 52.07(16) . .
C1B Sm1 C4B 134.33(17) 2_656 .
C2B Sm1 C4B 139.29(12) 2_656 .
C2B Sm1 C4B 50.89(11) . .
C5 Sm1 C4B 148.47(12) 2_656 .
C5 Sm1 C4B 30.67(12) . .
C3B Sm1 C4B 158.07(10) 2_656 .
C3B Sm1 C4B 30.40(9) . .
C4 Sm1 C4B 10.07(8) . .
C4 Sm1 C4B 179.5(2) 2_656 .
C1 Sm1 C4B 129.47(17) 2_656 .
C1 Sm1 C4B 55.16(16) . .
O1 Sm1 C4B 74.16(10) . 2_656
O1 Sm1 C4B 98.57(11) 2_656 2_656
C1B Sm1 C4B 134.33(17) . 2_656
C1B Sm1 C4B 52.07(16) 2_656 2_656
C2B Sm1 C4B 50.90(11) 2_656 2_656
C2B Sm1 C4B 139.29(12) . 2_656
C5 Sm1 C4B 30.67(12) 2_656 2_656
C5 Sm1 C4B 148.47(12) . 2_656
C3B Sm1 C4B 30.40(9) 2_656 2_656
C3B Sm1 C4B 158.07(10) . 2_656
C4 Sm1 C4B 179.5(2) . 2_656
C4 Sm1 C4B 10.07(8) 2_656 2_656
C1 Sm1 C4B 55.16(16) 2_656 2_656
C1 Sm1 C4B 129.47(17) . 2_656
C4B Sm1 C4B 169.71(15) . 2_656
O1 Sm1 C3 128.43(6) . .
O1 Sm1 C3 99.51(11) 2_656 .
C1B Sm1 C3 40.57(12) . .
C1B Sm1 C3 103.09(13) 2_656 .
C2B Sm1 C3 99.13(14) 2_656 .
C2B Sm1 C3 14.95(8) . .
C5 Sm1 C3 133.45(6) 2_656 .
C5 Sm1 C3 50.31(5) . .
C3B Sm1 C3 123.24(15) 2_656 .
C3B Sm1 C3 15.90(8) . .
C4 Sm1 C3 30.27(10) . .
C4 Sm1 C3 140.00(12) 2_656 .
C1 Sm1 C3 103.60(15) 2_656 .
C1 Sm1 C3 49.90(11) . .
C4B Sm1 C3 40.18(10) . .
C4B Sm1 C3 150.01(11) 2_656 .
O1 Sm1 C3 99.51(11) . 2_656
O1 Sm1 C3 128.43(6) 2_656 2_656
C1B Sm1 C3 103.09(14) . 2_656
C1B Sm1 C3 40.57(12) 2_656 2_656
C2B Sm1 C3 14.95(8) 2_656 2_656
C2B Sm1 C3 99.13(14) . 2_656
C5 Sm1 C3 50.30(5) 2_656 2_656
C5 Sm1 C3 133.46(6) . 2_656
C3B Sm1 C3 15.90(8) 2_656 2_656
C3B Sm1 C3 123.24(15) . 2_656
C4 Sm1 C3 140.00(12) . 2_656
C4 Sm1 C3 30.27(10) 2_656 2_656
C1 Sm1 C3 49.90(11) 2_656 2_656
C1 Sm1 C3 103.60(15) . 2_656
C4B Sm1 C3 150.01(11) . 2_656
C4B Sm1 C3 40.18(10) 2_656 2_656
C3 Sm1 C3 110.62(17) . 2_656
O1 Sm1 C2 113.10(8) . .
O1 Sm1 C2 128.64(8) 2_656 .
C1B Sm1 C2 21.22(11) . .
C1B Sm1 C2 104.08(11) 2_656 .
C2B Sm1 C2 85.41(8) 2_656 .
C2B Sm1 C2 15.53(8) . .
C5 Sm1 C2 135.13(6) 2_656 .
C5 Sm1 C2 49.81(6) . .
C3B Sm1 C2 99.85(10) 2_656 .
C3B Sm1 C2 45.14(10) . .
C4 Sm1 C2 49.79(10) . .
C4 Sm1 C2 121.30(11) 2_656 .
C1 Sm1 C2 109.55(17) 2_656 .
C1 Sm1 C2 30.35(9) . .
C4B Sm1 C2 59.07(10) . .
C4B Sm1 C2 130.24(12) 2_656 .
C3 Sm1 C2 29.81(10) . .
C3 Sm1 C2 91.75(9) 2_656 .
O1 Sm1 C2 128.64(8) . 2_656
O1 Sm1 C2 113.10(8) 2_656 2_656
C1B Sm1 C2 104.08(11) . 2_656
C1B Sm1 C2 21.22(11) 2_656 2_656
C2B Sm1 C2 15.53(8) 2_656 2_656
C2B Sm1 C2 85.41(8) . 2_656
C5 Sm1 C2 49.81(6) 2_656 2_656
C5 Sm1 C2 135.13(6) . 2_656
C3B Sm1 C2 45.14(10) 2_656 2_656
C3B Sm1 C2 99.85(10) . 2_656
C4 Sm1 C2 121.30(11) . 2_656
C4 Sm1 C2 49.79(10) 2_656 2_656
C1 Sm1 C2 30.35(9) 2_656 2_656
C1 Sm1 C2 109.55(17) . 2_656
C4B Sm1 C2 130.24(12) . 2_656
C4B Sm1 C2 59.07(10) 2_656 2_656
C3 Sm1 C2 91.75(9) . 2_656
C3 Sm1 C2 29.81(10) 2_656 2_656
C2 Sm1 C2 85.31(11) . 2_656
C11 O1 Sm1 174.82(12) . .
C1 C5 C4B 126.3(2) . .
C1 C5 C4 108.5(2) . .
C4B C5 C4 19.09(14) . .
C1 C5 C1B 18.64(18) . .
C4B C5 C1B 107.9(2) . .
C4 C5 C1B 89.8(2) . .
C1 C5 C10B 106.6(2) . .
C4B C5 C10B 127.1(2) . .
C4 C5 C10B 143.9(2) . .
C1B C5 C10B 124.8(2) . .
C1 C5 C10 126.5(2) . .
C4B C5 C10 106.9(2) . .
C4 C5 C10 125.0(2) . .
C1B C5 C10 145.1(2) . .
C10B C5 C10 21.24(13) . .
C1 C5 Sm1 76.6(2) . .
C4B C5 Sm1 76.3(2) . .
C4 C5 Sm1 75.3(2) . .
C1B C5 Sm1 71.5(2) . .
C10B C5 Sm1 121.73(17) . .
C10 C5 Sm1 114.93(16) . .
C5 C1 C2 108.3(3) . .
C5 C1 C6 128.4(4) . .
C2 C1 C6 123.2(5) . .
C5 C1 Sm1 73.5(2) . .
C2 C1 Sm1 76.7(2) . .
C6 C1 Sm1 117.7(3) . .
C3 C2 C1 107.8(3) . .
C3 C2 C7 126.9(3) . .
C1 C2 C7 124.5(4) . .
C3 C2 Sm1 74.66(15) . .
C1 C2 Sm1 72.9(2) . .
C7 C2 Sm1 125.98(15) . .
C2 C3 C4 108.0(3) . .
C2 C3 C8 128.0(3) . .
C4 C3 C8 123.8(4) . .
C2 C3 Sm1 75.54(15) . .
C4 C3 Sm1 72.7(2) . .
C8 C3 Sm1 121.20(16) . .
C3 C4 C5 107.4(3) . .
C3 C4 C9 126.4(4) . .
C5 C4 C9 126.1(3) . .
C3 C4 Sm1 77.0(2) . .
C5 C4 Sm1 73.6(2) . .
C9 C4 Sm1 119.0(3) . .
C2B C1B C5 106.2(4) . .
C2B C1B C6B 127.9(4) . .
C5 C1B C6B 125.8(3) . .
C2B C1B Sm1 75.7(2) . .
C5 C1B Sm1 76.3(2) . .
C6B C1B Sm1 114.6(3) . .
C3B C2B C1B 109.0(3) . .
C3B C2B C7B 125.1(3) . .
C1B C2B C7B 124.9(4) . .
C3B C2B Sm1 76.35(15) . .
C1B C2B Sm1 72.8(2) . .
C7B C2B Sm1 126.36(17) . .
C4B C3B C2B 108.7(3) . .
C4B C3B C8B 125.0(4) . .
C2B C3B C8B 126.3(3) . .
C4B C3B Sm1 75.6(2) . .
C2B C3B Sm1 72.84(14) . .
C8B C3B Sm1 120.81(17) . .
C3B C4B C5 108.1(3) . .
C3B C4B C9B 125.7(5) . .
C5 C4B C9B 126.1(4) . .
C3B C4B Sm1 74.0(2) . .
C5 C4B Sm1 73.1(2) . .
C9B C4B Sm1 121.2(3) . .
O1 C11 C13 121.31(14) . .
O1 C11 C12 121.09(14) . .
C13 C11 C12 117.60(13) . .
C20B B1 C20B 102.6(6) 2_756 .
C20B B1 C14 119.6(2) 2_756 .
C20B B1 C14 102.6(3) . .
C20B B1 C14 102.6(3) 2_756 2_756
C20B B1 C14 119.6(2) . 2_756
C14 B1 C14 110.54(13) . 2_756
C20B B1 C20 111.7(3) 2_756 .
C20B B1 C20 12.7(3) . .
C14 B1 C20 104.0(3) . .
C14 B1 C20 108.0(3) 2_756 .
C20B B1 C20 12.7(3) 2_756 2_756
C20B B1 C20 111.7(3) . 2_756
C14 B1 C20 108.0(3) . 2_756
C14 B1 C20 104.0(3) 2_756 2_756
C20 B1 C20 122.1(5) . 2_756
C15 C14 C19 115.18(12) . .
C15 C14 B1 123.92(11) . .
C19 C14 B1 120.64(11) . .
C14 C15 C16 122.42(14) . .
C17 C16 C15 120.37(14) . .
C18 C17 C16 119.10(13) . .
C17 C18 C19 120.13(16) . .
C18 C19 C14 122.77(15) . .
C21 C20 C25 117.1(6) . .
C21 C20 B1 118.1(3) . .
C25 C20 B1 124.6(6) . .
C20 C21 C22 122.3(4) . .
C23 C22 C21 119.7(3) . .
C22 C23 C24 118.7(3) . .
C23 C24 C25 120.8(4) . .
C20 C25 C24 121.4(5) . .
C25B C20B C21B 112.9(6) . .
C25B C20B B1 120.7(5) . .
C21B C20B B1 126.0(4) . .
C22B C21B C20B 124.0(4) . .
C23B C22B C21B 120.3(3) . .
C22B C23B C24B 119.5(3) . .
C23B C24B C25B 119.4(3) . .
C20B C25B C24B 123.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Cnt 2.391 .
Sm1 O1 2.3633(9) .
Sm1 O1 2.3633(10) 2_656
Sm1 C1B 2.597(5) .
Sm1 C1B 2.597(5) 2_656
Sm1 C2B 2.636(2) 2_656
Sm1 C2B 2.636(2) .
Sm1 C5 2.6608(11) 2_656
Sm1 C5 2.6608(11) .
Sm1 C3B 2.680(2) 2_656
Sm1 C3B 2.680(2) .
Sm1 C4 2.683(5) .
Sm1 C4 2.683(5) 2_656
Sm1 C1 2.700(5) 2_656
Sm1 C1 2.700(5) .
Sm1 C4B 2.702(5) .
Sm1 C4B 2.702(5) 2_656
Sm1 C3 2.738(2) .
Sm1 C3 2.738(2) 2_656
Sm1 C2 2.749(2) .
Sm1 C2 2.749(2) 2_656
O1 C11 1.2223(16) .
C5 C1 1.384(7) .
C5 C4B 1.419(6) .
C5 C4 1.432(5) .
C5 C1B 1.460(5) .
C5 C10B 1.499(4) .
C5 C10 1.513(4) .
C1 C2 1.427(4) .
C1 C6 1.513(5) .
C2 C3 1.411(5) .
C2 C7 1.519(4) .
C3 C4 1.416(4) .
C3 C8 1.507(4) .
C4 C9 1.504(5) .
C1B C2B 1.421(5) .
C1B C6B 1.480(6) .
C2B C3B 1.412(5) .
C2B C7B 1.507(4) .
C3B C4B 1.411(4) .
C3B C8B 1.512(4) .
C4B C9B 1.512(5) .
C11 C13 1.480(2) .
C11 C12 1.491(2) .
B1 C20B 1.563(8) 2_756
B1 C20B 1.563(8) .
B1 C14 1.6399(15) .
B1 C14 1.6399(15) 2_756
B1 C20 1.741(7) .
B1 C20 1.741(7) 2_756
C14 C15 1.3966(18) .
C14 C19 1.3985(19) .
C15 C16 1.398(2) .
C16 C17 1.374(3) .
C17 C18 1.374(3) .
C18 C19 1.3948(19) .
C20 C21 1.377(9) .
C20 C25 1.388(5) .
C21 C22 1.400(6) .
C22 C23 1.380(5) .
C23 C24 1.385(5) .
C24 C25 1.389(6) .
C20B C25B 1.406(6) .
C20B C21B 1.417(8) .
C21B C22B 1.390(5) .
C22B C23B 1.371(6) .
C23B C24B 1.375(5) .
C24B C25B 1.416(6) .
