#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315067.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_4315067
loop_
_publ_author_name
'Andrea M. Corrente'
'Tristram Chivers'
_publ_contact_author_address
;
Department of Chemistry
University of Calgary, Calgary, Alberta 
T2N 1N4, Canada
;
_publ_contact_author_name        'Prof. T. Chivers'
_publ_section_title
;
 Lanthanide Complexes of Boraamidinate Ligands: Synthesis and X-ray
 Structures of {[Li(THF)4][bamLnCl2(THF)]}2 (bam= [PhB(NDipp)2]2-; Ln = Y,
 Pr, Nd, Sm, Ho, Er, Yb) and {bamLnCl(THF)2}2 (Ln = Y, Sm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2457
_journal_page_last               2463
_journal_paper_doi               10.1021/ic9023184
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C58 H95 B Cl2 Li N2 O7 Sm'
_chemical_formula_sum            'C58 H95 B Cl2 Li N2 O7 Sm'
_chemical_formula_weight         1171.36
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.356(3)
_cell_length_b                   21.563(4)
_cell_length_c                   22.123(4)
_cell_measurement_reflns_used    65850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.67
_cell_volume                     6208(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius kappa CCD'
_diffrn_measurement_method       'phiω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65850
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8462
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+15.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                9083
_reflns_number_total             10907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_4.cif
_cod_data_source_block           Compound9d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration'
changed to 'integration' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315067
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.954983(16) 0.079240(9) 0.938043(9) 0.03522(8) Uani 1 1 d . . .
Cl1 Cl 0.79884(11) 0.07637(6) 0.83900(6) 0.0659(4) Uani 1 1 d . . .
Cl2 Cl 1.12522(8) 0.02957(5) 1.01953(5) 0.0466(3) Uani 1 1 d . . .
N1 N 1.0096(3) 0.18002(15) 0.93540(14) 0.0356(7) Uani 1 1 d . . .
B1 B 0.9514(3) 0.1985(2) 0.9799(2) 0.0356(10) Uani 1 1 d . . .
N2 N 0.9032(2) 0.14733(15) 1.00394(14) 0.0340(7) Uani 1 1 d . . .
C1 C 0.9369(3) 0.2689(2) 0.99873(18) 0.0403(10) Uani 1 1 d . . .
C2 C 1.0109(4) 0.3144(2) 0.9980(2) 0.0506(11) Uani 1 1 d . . .
H2A H 1.0719 0.3035 0.9852 0.061 Uiso 1 1 calc R . .
C3 C 0.9979(5) 0.3752(2) 1.0155(3) 0.0652(15) Uani 1 1 d . . .
H3A H 1.0505 0.4048 1.0154 0.078 Uiso 1 1 calc R . .
C4 C 0.9098(5) 0.3929(2) 1.0331(3) 0.0620(14) Uani 1 1 d . . .
H4A H 0.9010 0.4346 1.0448 0.074 Uiso 1 1 calc R . .
C5 C 0.8346(4) 0.3497(2) 1.0336(2) 0.0572(13) Uani 1 1 d . . .
H5A H 0.7731 0.3616 1.0452 0.069 Uiso 1 1 calc R . .
C6 C 0.8481(4) 0.2884(2) 1.0172(2) 0.0460(10) Uani 1 1 d . . .
H6A H 0.7957 0.2590 1.0185 0.055 Uiso 1 1 calc R . .
C7 C 1.0547(3) 0.2161(2) 0.89638(19) 0.0417(10) Uani 1 1 d . . .
C8 C 1.1639(4) 0.2157(2) 0.9057(2) 0.0514(11) Uani 1 1 d . . .
C9 C 1.2089(5) 0.2486(3) 0.8647(3) 0.0735(17) Uani 1 1 d . . .
H9A H 1.2816 0.2486 0.8707 0.088 Uiso 1 1 calc R . .
C10 C 1.1502(6) 0.2814(3) 0.8155(3) 0.091(2) Uani 1 1 d . . .
H10A H 1.1824 0.3039 0.7881 0.109 Uiso 1 1 calc R . .
C11 C 1.0450(6) 0.2812(3) 0.8067(3) 0.0764(17) Uani 1 1 d . . .
H11A H 1.0051 0.3031 0.7723 0.092 Uiso 1 1 calc R . .
C12 C 0.9953(4) 0.2502(2) 0.8462(2) 0.0522(12) Uani 1 1 d . . .
C13 C 1.2293(4) 0.1809(3) 0.9599(3) 0.0609(14) Uani 1 1 d . . .
H13A H 1.1848 0.1471 0.9703 0.073 Uiso 1 1 calc R . .
C14 C 1.3215(5) 0.1494(4) 0.9453(4) 0.106(3) Uani 1 1 d . . .
H14A H 1.3594 0.1275 0.9823 0.159 Uiso 1 1 calc R . .
H14B H 1.3662 0.1804 0.9326 0.159 Uiso 1 1 calc R . .
H14C H 1.2989 0.1195 0.9116 0.159 Uiso 1 1 calc R . .
C15 C 1.2569(8) 0.2204(4) 1.0158(3) 0.130(3) Uani 1 1 d . . .
H15A H 1.1947 0.2395 1.0239 0.195 Uiso 1 1 calc R . .
H15B H 1.3046 0.2529 1.0090 0.195 Uiso 1 1 calc R . .
H15C H 1.2899 0.1949 1.0514 0.195 Uiso 1 1 calc R . .
C16 C 0.8785(4) 0.2518(2) 0.8335(2) 0.0583(13) Uani 1 1 d . . .
H16A H 0.8565 0.2244 0.8646 0.070 Uiso 1 1 calc R . .
C17 C 0.8382(5) 0.3176(3) 0.8411(3) 0.0832(19) Uani 1 1 d . . .
H17A H 0.7630 0.3169 0.8330 0.125 Uiso 1 1 calc R . .
H17B H 0.8599 0.3456 0.8115 0.125 Uiso 1 1 calc R . .
H17C H 0.8662 0.3323 0.8834 0.125 Uiso 1 1 calc R . .
C18 C 0.8299(5) 0.2271(3) 0.7688(3) 0.0817(19) Uani 1 1 d . . .
H18A H 0.8550 0.1850 0.7644 0.123 Uiso 1 1 calc R . .
H18B H 0.8484 0.2541 0.7375 0.123 Uiso 1 1 calc R . .
H18C H 0.7549 0.2262 0.7631 0.123 Uiso 1 1 calc R . .
C19 C 0.8617(3) 0.14740(18) 1.05637(18) 0.0347(9) Uani 1 1 d . . .
C20 C 0.9218(3) 0.1621(2) 1.11565(19) 0.0423(10) Uani 1 1 d . . .
C21 C 0.8754(4) 0.1641(2) 1.1661(2) 0.0537(12) Uani 1 1 d . . .
H21A H 0.9160 0.1749 1.2057 0.064 Uiso 1 1 calc R . .
C22 C 0.7734(4) 0.1511(3) 1.1607(2) 0.0602(13) Uani 1 1 d . . .
H22A H 0.7431 0.1539 1.1956 0.072 Uiso 1 1 calc R . .
C23 C 0.7162(4) 0.1340(2) 1.1036(3) 0.0578(13) Uani 1 1 d . . .
H23A H 0.6457 0.1238 1.0997 0.069 Uiso 1 1 calc R . .
C24 C 0.7577(3) 0.1308(2) 1.0510(2) 0.0457(10) Uani 1 1 d . . .
C25 C 1.0363(3) 0.1732(3) 1.1269(2) 0.0528(12) Uani 1 1 d . . .
H25A H 1.0558 0.1700 1.0860 0.063 Uiso 1 1 calc R . .
C26 C 1.0968(5) 0.1245(3) 1.1693(3) 0.085(2) Uani 1 1 d . . .
H26A H 1.0773 0.0832 1.1522 0.128 Uiso 1 1 calc R . .
H26B H 1.0819 0.1278 1.2105 0.128 Uiso 1 1 calc R . .
H26C H 1.1705 0.1310 1.1724 0.128 Uiso 1 1 calc R . .
C27 C 1.0663(4) 0.2384(3) 1.1528(3) 0.0742(17) Uani 1 1 d . . .
H27A H 1.0268 0.2695 1.1249 0.111 Uiso 1 1 calc R . .
H27B H 1.1399 0.2450 1.1559 0.111 Uiso 1 1 calc R . .
H27C H 1.0514 0.2423 1.1940 0.111 Uiso 1 1 calc R . .
C28 C 0.6912(4) 0.1110(3) 0.9884(2) 0.0574(13) Uani 1 1 d . . .
H28A H 0.7386 0.0905 0.9655 0.069 Uiso 1 1 calc R . .
C29 C 0.6467(6) 0.1663(3) 0.9500(4) 0.108(3) Uani 1 1 d . . .
H29A H 0.7018 0.1957 0.9479 0.162 Uiso 1 1 calc R . .
H29B H 0.5957 0.1865 0.9690 0.162 Uiso 1 1 calc R . .
H29C H 0.6138 0.1526 0.9080 0.162 Uiso 1 1 calc R . .
C30 C 0.6095(5) 0.0638(3) 0.9922(3) 0.088(2) Uani 1 1 d . . .
H30A H 0.5710 0.0534 0.9503 0.131 Uiso 1 1 calc R . .
H30B H 0.5624 0.0810 1.0161 0.131 Uiso 1 1 calc R . .
H30C H 0.6419 0.0262 1.0127 0.131 Uiso 1 1 calc R . .
O1 O 1.0612(3) 0.05427(17) 0.86142(15) 0.0618(9) Uani 1 1 d . . .
C31 C 1.1412(5) 0.0098(3) 0.8653(3) 0.0774(18) Uani 1 1 d . . .
H31A H 1.1149 -0.0325 0.8695 0.093 Uiso 1 1 calc R . .
H31B H 1.1978 0.0185 0.9017 0.093 Uiso 1 1 calc R . .
C32 C 1.1787(6) 0.0151(3) 0.8069(3) 0.092(2) Uani 1 1 d . . .
H32A H 1.2515 0.0283 0.8158 0.110 Uiso 1 1 calc R . .
H32B H 1.1723 -0.0251 0.7847 0.110 Uiso 1 1 calc R . .
C33 C 1.1134(9) 0.0614(5) 0.7705(4) 0.155(5) Uani 1 1 d . . .
H33A H 1.1564 0.0959 0.7612 0.186 Uiso 1 1 calc R . .
H33B H 1.0771 0.0429 0.7307 0.186 Uiso 1 1 calc R . .
C34 C 1.0438(6) 0.0837(4) 0.8009(3) 0.094(2) Uani 1 1 d . . .
H34A H 0.9734 0.0746 0.7770 0.112 Uiso 1 1 calc R . .
H34B H 1.0513 0.1292 0.8057 0.112 Uiso 1 1 calc R . .
Li1 Li 1.0249(8) 0.5072(5) 0.7971(4) 0.069(2) Uani 1 1 d . . .
O2 O 1.0765(3) 0.57881(18) 0.76099(17) 0.0688(10) Uani 1 1 d . . .
C35 C 1.0285(5) 0.6026(3) 0.7002(3) 0.0724(16) Uani 1 1 d . . .
H35A H 0.9548 0.5914 0.6890 0.087 Uiso 1 1 calc R . .
H35B H 1.0626 0.5859 0.6683 0.087 Uiso 1 1 calc R . .
C36 C 1.0414(6) 0.6713(3) 0.7054(3) 0.0850(19) Uani 1 1 d . . .
H36A H 0.9845 0.6907 0.7206 0.102 Uiso 1 1 calc R . .
H36B H 1.0446 0.6899 0.6650 0.102 Uiso 1 1 calc R . .
C37 C 1.1428(5) 0.6784(3) 0.7521(3) 0.0821(18) Uani 1 1 d . . .
H37A H 1.2017 0.6739 0.7321 0.098 Uiso 1 1 calc R . .
H37B H 1.1473 0.7190 0.7733 0.098 Uiso 1 1 calc R . .
C38 C 1.1392(5) 0.6265(3) 0.7961(3) 0.0758(17) Uani 1 1 d . . .
H38A H 1.2093 0.6106 0.8136 0.091 Uiso 1 1 calc R . .
H38B H 1.1089 0.6407 0.8306 0.091 Uiso 1 1 calc R . .
O3 O 0.9138(3) 0.53182(17) 0.83445(18) 0.0687(10) Uani 1 1 d . . .
C39 C 0.8669(5) 0.5921(3) 0.8218(3) 0.0676(15) Uani 1 1 d . . .
H39A H 0.8498 0.6002 0.7766 0.081 Uiso 1 1 calc R . .
H39B H 0.9147 0.6248 0.8424 0.081 Uiso 1 1 calc R . .
C40 C 0.7724(6) 0.5922(4) 0.8462(4) 0.102(3) Uani 1 1 d . . .
H40A H 0.7848 0.6118 0.8878 0.122 Uiso 1 1 calc R . .
H40B H 0.7159 0.6144 0.8179 0.122 Uiso 1 1 calc R . .
C41 C 0.7488(7) 0.5258(5) 0.8496(6) 0.145(4) Uani 1 1 d . . .
H41A H 0.7123 0.5178 0.8831 0.174 Uiso 1 1 calc R . .
H41B H 0.7055 0.5112 0.8098 0.174 Uiso 1 1 calc R . .
C42 C 0.8492(7) 0.4947(3) 0.8626(4) 0.109(3) Uani 1 1 d . . .
H42A H 0.8773 0.4917 0.9079 0.130 Uiso 1 1 calc R . .
H42B H 0.8429 0.4523 0.8449 0.130 Uiso 1 1 calc R . .
O4 O 1.1390(3) 0.4710(2) 0.8555(2) 0.0813(12) Uani 1 1 d . . .
C43 C 1.1231(6) 0.4299(3) 0.9028(3) 0.090(2) Uani 1 1 d . . .
H43A H 1.0951 0.3898 0.8847 0.108 Uiso 1 1 calc R . .
H43B H 1.0744 0.4481 0.9256 0.108 Uiso 1 1 calc R . .
C44 C 1.2263(7) 0.4210(6) 0.9450(5) 0.151(5) Uani 1 1 d . . .
H44A H 1.2235 0.4305 0.9884 0.181 Uiso 1 1 calc R . .
H44B H 1.2496 0.3776 0.9431 0.181 Uiso 1 1 calc R . .
C45 C 1.2934(8) 0.4619(8) 0.9246(7) 0.193(6) Uani 1 1 d . . .
H45A H 1.3614 0.4422 0.9277 0.231 Uiso 1 1 calc R . .
H45B H 1.3027 0.5002 0.9498 0.231 Uiso 1 1 calc R . .
C46 C 1.2451(6) 0.4758(6) 0.8599(6) 0.176(6) Uani 1 1 d . . .
H46A H 1.2634 0.5181 0.8488 0.211 Uiso 1 1 calc R . .
H46B H 1.2675 0.4458 0.8317 0.211 Uiso 1 1 calc R . .
O5 O 0.9698(3) 0.45174(19) 0.73033(19) 0.0707(10) Uani 1 1 d . . .
C47 C 1.0290(4) 0.4251(3) 0.6904(3) 0.0678(15) Uani 1 1 d . . .
H47A H 1.0665 0.3880 0.7099 0.081 Uiso 1 1 calc R . .
H47B H 1.0793 0.4555 0.6815 0.081 Uiso 1 1 calc R . .
C48 C 0.9537(5) 0.4079(5) 0.6325(4) 0.117(3) Uani 1 1 d . . .
H48A H 0.9662 0.4325 0.5972 0.140 Uiso 1 1 calc R . .
H48B H 0.9604 0.3634 0.6233 0.140 Uiso 1 1 calc R . .
C49 C 0.8573(5) 0.4199(6) 0.6414(4) 0.169(6) Uani 1 1 d . . .
H49A H 0.8156 0.3815 0.6345 0.203 Uiso 1 1 calc R . .
H49B H 0.8232 0.4513 0.6111 0.203 Uiso 1 1 calc R . .
C50 C 0.8629(4) 0.4423(3) 0.7035(3) 0.0740(16) Uani 1 1 d . . .
H50A H 0.8244 0.4816 0.7026 0.089 Uiso 1 1 calc R . .
H50B H 0.8335 0.4114 0.7278 0.089 Uiso 1 1 calc R . .
O6 O 1.5350(5) 0.4422(3) 0.8874(4) 0.136(2) Uani 1 1 d . . .
C51 C 1.5894(10) 0.4027(6) 0.9328(5) 0.162(5) Uani 1 1 d . . .
H51A H 1.5811 0.4157 0.9743 0.194 Uiso 1 1 calc R . .
H51B H 1.6634 0.4034 0.9326 0.194 Uiso 1 1 calc R . .
C52 C 1.5454(12) 0.3378(5) 0.9174(5) 0.176(5) Uani 1 1 d . . .
H52A H 1.5992 0.3057 0.9292 0.211 Uiso 1 1 calc R . .
H52B H 1.4890 0.3292 0.9386 0.211 Uiso 1 1 calc R . .
C53 C 1.5085(11) 0.3407(5) 0.8522(5) 0.161(5) Uani 1 1 d . . .
H53A H 1.4364 0.3263 0.8403 0.193 Uiso 1 1 calc R . .
H53B H 1.5511 0.3146 0.8310 0.193 Uiso 1 1 calc R . .
C54 C 1.5159(11) 0.4063(5) 0.8357(5) 0.165(5) Uani 1 1 d . . .
H54A H 1.5719 0.4116 0.8134 0.198 Uiso 1 1 calc R . .
H54B H 1.4508 0.4195 0.8076 0.198 Uiso 1 1 calc R . .
O7 O 1.3880(4) 0.6340(3) 0.8960(3) 0.1163(19) Uani 1 1 d . . .
C55 C 1.4910(7) 0.6198(5) 0.9043(5) 0.130(3) Uani 1 1 d . . .
H55A H 1.5005 0.5792 0.8854 0.156 Uiso 1 1 calc R . .
H55B H 1.5252 0.6188 0.9489 0.156 Uiso 1 1 calc R . .
C56 C 1.5333(9) 0.6724(7) 0.8711(7) 0.189(6) Uani 1 1 d . . .
H56A H 1.6040 0.6835 0.8930 0.227 Uiso 1 1 calc R . .
H56B H 1.5333 0.6609 0.8277 0.227 Uiso 1 1 calc R . .
C57 C 1.4633(10) 0.7223(6) 0.8730(8) 0.201(7) Uani 1 1 d . . .
H57A H 1.4967 0.7540 0.9033 0.241 Uiso 1 1 calc R . .
H57B H 1.4430 0.7421 0.8317 0.241 Uiso 1 1 calc R . .
C58 C 1.3816(7) 0.6998(4) 0.8895(6) 0.143(4) Uani 1 1 d . . .
H58A H 1.3192 0.7108 0.8578 0.171 Uiso 1 1 calc R . .
H58B H 1.3756 0.7186 0.9294 0.171 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
N2 Sm1 N1 63.34(12) . . ?
N2 Sm1 O1 150.51(13) . . ?
N1 Sm1 O1 87.41(12) . . ?
N2 Sm1 Cl1 104.28(9) . . ?
N1 Sm1 Cl1 101.26(8) . . ?
O1 Sm1 Cl1 84.03(9) . . ?
N2 Sm1 B1 31.69(13) . . ?
N1 Sm1 B1 31.73(13) . . ?
O1 Sm1 B1 119.14(14) . . ?
Cl1 Sm1 B1 103.29(9) . . ?
N2 Sm1 Cl2 98.90(8) . . ?
N1 Sm1 Cl2 99.38(8) . . ?
O1 Sm1 Cl2 81.41(8) . . ?
Cl1 Sm1 Cl2 154.08(4) . . ?
B1 Sm1 Cl2 102.52(9) . . ?
N2 Sm1 Cl2 97.47(9) . 3_757 ?
N1 Sm1 Cl2 160.07(8) . 3_757 ?
O1 Sm1 Cl2 111.19(9) . 3_757 ?
Cl1 Sm1 Cl2 88.21(4) . 3_757 ?
B1 Sm1 Cl2 129.13(10) . 3_757 ?
Cl2 Sm1 Cl2 77.32(4) . 3_757 ?
Sm1 Cl2 Sm1 102.68(4) . 3_757 ?
C7 N1 B1 130.0(4) . . ?
C7 N1 Sm1 136.6(3) . . ?
B1 N1 Sm1 91.2(2) . . ?
N2 B1 N1 113.3(4) . . ?
N2 B1 C1 122.8(4) . . ?
N1 B1 C1 123.9(4) . . ?
N2 B1 Sm1 56.5(2) . . ?
N1 B1 Sm1 57.0(2) . . ?
C1 B1 Sm1 173.4(3) . . ?
C19 N2 B1 127.0(3) . . ?
C19 N2 Sm1 140.0(3) . . ?
B1 N2 Sm1 91.8(2) . . ?
C2 C1 C6 116.0(4) . . ?
C2 C1 B1 122.5(4) . . ?
C6 C1 B1 121.5(4) . . ?
C3 C2 C1 121.8(5) . . ?
C4 C3 C2 120.6(5) . . ?
C5 C4 C3 119.3(5) . . ?
C4 C5 C6 120.3(5) . . ?
C5 C6 C1 121.9(5) . . ?
N1 C7 C12 122.0(4) . . ?
N1 C7 C8 118.5(4) . . ?
C12 C7 C8 119.4(4) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C13 120.8(5) . . ?
C7 C8 C13 120.4(4) . . ?
C10 C9 C8 121.5(6) . . ?
C11 C10 C9 119.4(5) . . ?
C10 C11 C12 122.1(5) . . ?
C11 C12 C7 118.8(5) . . ?
C11 C12 C16 119.3(5) . . ?
C7 C12 C16 121.8(4) . . ?
C15 C13 C14 112.1(6) . . ?
C15 C13 C8 111.7(5) . . ?
C14 C13 C8 114.1(5) . . ?
C12 C16 C18 111.5(5) . . ?
C12 C16 C17 111.7(5) . . ?
C18 C16 C17 109.7(4) . . ?
N2 C19 C20 121.6(4) . . ?
N2 C19 C24 119.8(4) . . ?
C20 C19 C24 118.5(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 C25 118.6(4) . . ?
C19 C20 C25 122.1(4) . . ?
C22 C21 C20 122.5(5) . . ?
C21 C22 C23 118.2(4) . . ?
C22 C23 C24 122.4(5) . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 C28 120.5(4) . . ?
C19 C24 C28 120.5(4) . . ?
C20 C25 C26 111.8(5) . . ?
C20 C25 C27 112.1(4) . . ?
C26 C25 C27 110.2(4) . . ?
C29 C28 C30 111.5(5) . . ?
C29 C28 C24 111.5(5) . . ?
C30 C28 C24 114.8(5) . . ?
C31 O1 C34 108.1(4) . . ?
C31 O1 Sm1 129.6(3) . . ?
C34 O1 Sm1 122.2(3) . . ?
O1 C31 C32 106.9(5) . . ?
C33 C32 C31 104.9(5) . . ?
C34 C33 C32 111.4(6) . . ?
C33 C34 O1 108.5(6) . . ?
O5 Li1 O4 111.9(5) . . ?
O5 Li1 O3 107.6(5) . . ?
O4 Li1 O3 113.1(5) . . ?
O5 Li1 O2 106.9(5) . . ?
O4 Li1 O2 107.4(5) . . ?
O3 Li1 O2 109.7(5) . . ?
C38 O2 C35 109.3(4) . . ?
C38 O2 Li1 124.5(4) . . ?
C35 O2 Li1 122.8(5) . . ?
O2 C35 C36 105.2(5) . . ?
C35 C36 C37 102.9(5) . . ?
C38 C37 C36 102.4(5) . . ?
O2 C38 C37 106.5(5) . . ?
C42 O3 C39 108.3(5) . . ?
C42 O3 Li1 129.4(5) . . ?
C39 O3 Li1 120.4(4) . . ?
O3 C39 C40 107.4(5) . . ?
C41 C40 C39 103.1(7) . . ?
C42 C41 C40 105.0(7) . . ?
O3 C42 C41 105.9(7) . . ?
C46 O4 C43 108.0(5) . . ?
C46 O4 Li1 130.7(5) . . ?
C43 O4 Li1 121.3(5) . . ?
O4 C43 C44 105.7(6) . . ?
C45 C44 C43 106.5(8) . . ?
C44 C45 C46 105.8(9) . . ?
O4 C46 C45 105.6(8) . . ?
C47 O5 C50 108.9(4) . . ?
C47 O5 Li1 123.8(4) . . ?
C50 O5 Li1 125.7(5) . . ?
O5 C47 C48 105.7(5) . . ?
C49 C48 C47 107.8(6) . . ?
C48 C49 C50 110.5(6) . . ?
O5 C50 C49 106.0(5) . . ?
C54 O6 C51 103.1(9) . . ?
O6 C51 C52 106.8(9) . . ?
C53 C52 C51 102.3(9) . . ?
C52 C53 C54 105.6(9) . . ?
O6 C54 C53 110.5(9) . . ?
C55 O7 C58 105.7(7) . . ?
O7 C55 C56 103.7(8) . . ?
C57 C56 C55 103.2(9) . . ?
C58 C57 C56 108.6(11) . . ?
C57 C58 O7 111.0(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.283(3) . ?
Sm1 N1 2.297(3) . ?
Sm1 O1 2.502(3) . ?
Sm1 Cl1 2.6646(15) . ?
Sm1 B1 2.737(5) . ?
Sm1 Cl2 2.7794(13) . ?
Sm1 Cl2 2.8257(12) 3_757 ?
Cl2 Sm1 2.8257(12) 3_757 ?
N1 C7 1.396(5) . ?
N1 B1 1.440(6) . ?
B1 N2 1.439(6) . ?
B1 C1 1.597(6) . ?
N2 C19 1.393(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.389(7) . ?
C3 C4 1.374(8) . ?
C4 C5 1.371(8) . ?
C5 C6 1.391(6) . ?
C7 C12 1.417(6) . ?
C7 C8 1.426(6) . ?
C8 C9 1.389(7) . ?
C8 C13 1.514(7) . ?
C9 C10 1.385(9) . ?
C10 C11 1.375(9) . ?
C11 C12 1.384(7) . ?
C12 C16 1.521(7) . ?
C13 C15 1.477(9) . ?
C13 C14 1.504(8) . ?
C16 C18 1.529(7) . ?
C16 C17 1.540(8) . ?
C19 C20 1.411(6) . ?
C19 C24 1.413(6) . ?
C20 C21 1.394(6) . ?
C20 C25 1.512(6) . ?
C21 C22 1.369(7) . ?
C22 C23 1.372(7) . ?
C23 C24 1.399(7) . ?
C24 C28 1.528(7) . ?
C25 C26 1.514(8) . ?
C25 C27 1.537(8) . ?
C28 C29 1.506(9) . ?
C28 C30 1.509(8) . ?
O1 C31 1.424(6) . ?
O1 C34 1.452(6) . ?
C31 C32 1.491(8) . ?
C32 C33 1.444(10) . ?
C33 C34 1.351(9) . ?
Li1 O5 1.915(11) . ?
Li1 O4 1.927(11) . ?
Li1 O3 1.928(11) . ?
Li1 O2 1.934(10) . ?
O2 C38 1.438(7) . ?
O2 C35 1.448(6) . ?
C35 C36 1.491(9) . ?
C36 C37 1.515(9) . ?
C37 C38 1.490(8) . ?
O3 C42 1.420(8) . ?
O3 C39 1.442(7) . ?
C39 C40 1.481(9) . ?
C40 C41 1.471(12) . ?
C41 C42 1.469(12) . ?
O4 C46 1.403(9) . ?
O4 C43 1.424(7) . ?
C43 C44 1.494(10) . ?
C44 C45 1.402(14) . ?
C45 C46 1.463(15) . ?
O5 C47 1.431(6) . ?
O5 C50 1.433(7) . ?
C47 C48 1.486(9) . ?
C48 C49 1.370(9) . ?
C49 C50 1.442(9) . ?
O6 C54 1.358(11) . ?
O6 C51 1.391(11) . ?
C51 C52 1.525(15) . ?
C52 C53 1.418(13) . ?
C53 C54 1.469(13) . ?
O7 C55 1.382(9) . ?
O7 C58 1.425(10) . ?
C55 C56 1.526(15) . ?
C56 C57 1.432(15) . ?
C57 C58 1.319(12) . ?
