#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315070.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_4315070
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 Yb'
_chemical_formula_sum            'C58 H95 B Cl2 Li N2 O7 Yb'
_chemical_formula_weight         1194.05
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.394(3)
_cell_length_b                   21.458(4)
_cell_length_c                   22.062(4)
_cell_measurement_reflns_used    54758
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.68
_cell_volume                     6182(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0401
_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            54758
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.7785
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.096
_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     657
_refine_ls_number_reflns         10686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0453
_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)+(0.0375P)²+22.3079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                8861
_reflns_number_total             10686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_7.cif
_cod_data_source_block           Compound9g
_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               4315070
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
Yb1 Yb 1.046450(16) -0.078471(10) 1.058050(9) 0.03055(8) Uani 1 1 d . . .
Cl1 Cl 1.20056(12) -0.07617(7) 1.15146(7) 0.0541(4) Uani 1 1 d . . .
Cl2 Cl 0.88409(9) -0.03270(6) 0.97611(6) 0.0398(3) Uani 1 1 d . . .
N1 N 0.9938(3) -0.17541(19) 1.06348(17) 0.0306(9) Uani 1 1 d . . .
B1 B 1.0518(4) -0.1951(3) 1.0188(2) 0.0330(12) Uani 1 1 d . . .
N2 N 1.0984(3) -0.14328(18) 0.99401(17) 0.0294(8) Uani 1 1 d . . .
C1 C 1.0654(4) -0.2657(3) 1.0003(2) 0.0367(11) Uani 1 1 d . . .
C2 C 0.9914(5) -0.3109(3) 1.0010(3) 0.0457(13) Uani 1 1 d . . .
H2A H 0.9305 -0.2997 1.0136 0.055 Uiso 1 1 calc R . .
C3 C 1.0045(6) -0.3717(3) 0.9837(3) 0.0605(17) Uani 1 1 d . . .
H3A H 0.9522 -0.4014 0.9845 0.073 Uiso 1 1 calc R . .
C4 C 1.0915(6) -0.3899(3) 0.9655(3) 0.0604(17) Uani 1 1 d . . .
H4A H 1.0991 -0.4318 0.9532 0.072 Uiso 1 1 calc R . .
C5 C 1.1673(5) -0.3472(3) 0.9652(3) 0.0531(15) Uani 1 1 d . . .
H5A H 1.2287 -0.3596 0.9538 0.064 Uiso 1 1 calc R . .
C6 C 1.1541(4) -0.2855(3) 0.9816(2) 0.0408(12) Uani 1 1 d . . .
H6A H 1.2065 -0.2560 0.9802 0.049 Uiso 1 1 calc R . .
C7 C 0.9495(4) -0.2126(2) 1.1030(2) 0.0369(12) Uani 1 1 d . . .
C8 C 0.8408(5) -0.2127(3) 1.0942(3) 0.0488(14) Uani 1 1 d . . .
C9 C 0.7963(6) -0.2471(4) 1.1355(3) 0.070(2) Uani 1 1 d . . .
H9A H 0.7239 -0.2475 1.1299 0.084 Uiso 1 1 calc R . .
C10 C 0.8559(7) -0.2803(4) 1.1841(4) 0.085(3) Uani 1 1 d . . .
H10A H 0.8249 -0.3030 1.2120 0.102 Uiso 1 1 calc R . .
C11 C 0.9599(7) -0.2802(4) 1.1915(3) 0.075(2) Uani 1 1 d . . .
H11A H 0.9998 -0.3036 1.2248 0.091 Uiso 1 1 calc R . .
C12 C 1.0105(5) -0.2476(3) 1.1527(3) 0.0519(15) Uani 1 1 d . . .
C13 C 0.7746(4) -0.1771(3) 1.0404(3) 0.0578(17) Uani 1 1 d . . .
H13A H 0.8170 -0.1413 1.0315 0.069 Uiso 1 1 calc R . .
C14 C 0.6784(6) -0.1489(5) 1.0552(4) 0.093(3) Uani 1 1 d . . .
H14A H 0.6480 -0.1193 1.0225 0.139 Uiso 1 1 calc R . .
H14B H 0.6963 -0.1273 1.0953 0.139 Uiso 1 1 calc R . .
H14C H 0.6291 -0.1822 1.0573 0.139 Uiso 1 1 calc R . .
C15 C 0.7505(7) -0.2154(5) 0.9828(4) 0.101(3) Uani 1 1 d . . .
H15A H 0.8143 -0.2299 0.9728 0.152 Uiso 1 1 calc R . .
H15B H 0.7121 -0.1902 0.9483 0.152 Uiso 1 1 calc R . .
H15C H 0.7091 -0.2515 0.9893 0.152 Uiso 1 1 calc R . .
C16 C 1.1263(5) -0.2491(3) 1.1642(3) 0.0566(16) Uani 1 1 d . . .
H16A H 1.1476 -0.2212 1.1330 0.068 Uiso 1 1 calc R . .
C17 C 1.1747(6) -0.2242(4) 1.2294(3) 0.079(2) Uani 1 1 d . . .
H17A H 1.1484 -0.1823 1.2343 0.119 Uiso 1 1 calc R . .
H17B H 1.2493 -0.2224 1.2348 0.119 Uiso 1 1 calc R . .
H17C H 1.1574 -0.2519 1.2608 0.119 Uiso 1 1 calc R . .
C18 C 1.1668(6) -0.3149(4) 1.1565(4) 0.082(2) Uani 1 1 d . . .
H18A H 1.1385 -0.3297 1.1142 0.123 Uiso 1 1 calc R . .
H18B H 1.1461 -0.3431 1.1865 0.123 Uiso 1 1 calc R . .
H18C H 1.2417 -0.3138 1.1640 0.123 Uiso 1 1 calc R . .
C19 C 1.1400(4) -0.1452(2) 0.9414(2) 0.0302(10) Uani 1 1 d . . .
C20 C 1.0796(4) -0.1607(2) 0.8818(2) 0.0353(11) Uani 1 1 d . . .
C21 C 1.1249(5) -0.1637(3) 0.8311(3) 0.0499(15) Uani 1 1 d . . .
H21A H 1.0840 -0.1747 0.7917 0.060 Uiso 1 1 calc R . .
C22 C 1.2270(5) -0.1513(3) 0.8362(3) 0.0596(17) Uani 1 1 d . . .
H22A H 1.2573 -0.1552 0.8013 0.072 Uiso 1 1 calc R . .
C23 C 1.2838(4) -0.1331(3) 0.8930(3) 0.0538(16) Uani 1 1 d . . .
H23A H 1.3539 -0.1232 0.8962 0.065 Uiso 1 1 calc R . .
C24 C 1.2445(4) -0.1284(3) 0.9463(3) 0.0412(12) Uani 1 1 d . . .
C25 C 0.9652(4) -0.1720(3) 0.8712(2) 0.0472(14) Uani 1 1 d . . .
H25A H 0.9457 -0.1680 0.9123 0.057 Uiso 1 1 calc R . .
C26 C 0.9058(5) -0.1223(4) 0.8276(3) 0.072(2) Uani 1 1 d . . .
H26A H 0.8325 -0.1321 0.8186 0.108 Uiso 1 1 calc R . .
H26B H 0.9297 -0.1217 0.7887 0.108 Uiso 1 1 calc R . .
H26C H 0.9173 -0.0813 0.8476 0.108 Uiso 1 1 calc R . .
C27 C 0.9353(5) -0.2376(4) 0.8462(3) 0.066(2) Uani 1 1 d . . .
H27A H 0.9773 -0.2685 0.8732 0.100 Uiso 1 1 calc R . .
H27B H 0.9468 -0.2413 0.8040 0.100 Uiso 1 1 calc R . .
H27C H 0.8629 -0.2450 0.8454 0.100 Uiso 1 1 calc R . .
C28 C 1.3095(4) -0.1078(3) 1.0082(3) 0.0548(16) Uani 1 1 d . . .
H28A H 1.2619 -0.0870 1.0309 0.066 Uiso 1 1 calc R . .
C29 C 1.3554(8) -0.1615(4) 1.0474(5) 0.118(4) Uani 1 1 d . . .
H29A H 1.3009 -0.1900 1.0530 0.177 Uiso 1 1 calc R . .
H29B H 1.3925 -0.1463 1.0881 0.177 Uiso 1 1 calc R . .
H29C H 1.4028 -0.1837 1.0270 0.177 Uiso 1 1 calc R . .
C30 C 1.3909(6) -0.0600(4) 1.0032(4) 0.087(3) Uani 1 1 d . . .
H30A H 1.3594 -0.0254 0.9768 0.130 Uiso 1 1 calc R . .
H30B H 1.4434 -0.0796 0.9849 0.130 Uiso 1 1 calc R . .
H30C H 1.4225 -0.0442 1.0447 0.130 Uiso 1 1 calc R . .
O1 O 0.9501(3) -0.0509(2) 1.13242(17) 0.0501(10) Uani 1 1 d . . .
C31 C 0.9708(6) -0.0774(4) 1.1949(3) 0.076(2) Uani 1 1 d . . .
H31A H 0.9843 -0.1226 1.1933 0.091 Uiso 1 1 calc R . .
H31B H 1.0318 -0.0572 1.2213 0.091 Uiso 1 1 calc R . .
C32 C 0.8857(9) -0.0670(6) 1.2193(4) 0.127(5) Uani 1 1 d . . .
H32A H 0.9073 -0.0569 1.2641 0.152 Uiso 1 1 calc R . .
H32B H 0.8428 -0.1050 1.2148 0.152 Uiso 1 1 calc R . .
C33 C 0.8274(7) -0.0157(4) 1.1863(3) 0.087(3) Uani 1 1 d . . .
H33A H 0.8409 0.0232 1.2109 0.105 Uiso 1 1 calc R . .
H33B H 0.7531 -0.0247 1.1778 0.105 Uiso 1 1 calc R . .
C34 C 0.8634(5) -0.0098(3) 1.1264(3) 0.0654(19) Uani 1 1 d . . .
H34A H 0.8083 -0.0222 1.0905 0.078 Uiso 1 1 calc R . .
H34B H 0.8835 0.0337 1.1202 0.078 Uiso 1 1 calc R . .
Li1 Li 0.4740(8) 0.0069(6) 0.7024(5) 0.059(3) Uani 1 1 d . . .
O2 O 0.5312(3) -0.0494(2) 0.7681(2) 0.0626(12) Uani 1 1 d . . .
C35 C 0.4740(5) -0.0763(4) 0.8091(3) 0.0647(18) Uani 1 1 d . . .
H35A H 0.4376 -0.1142 0.7904 0.078 Uiso 1 1 calc R . .
H35B H 0.4231 -0.0462 0.8180 0.078 Uiso 1 1 calc R . .
C36 C 0.5507(6) -0.0919(6) 0.8666(4) 0.110(4) Uani 1 1 d . . .
H36A H 0.5401 -0.0653 0.9013 0.131 Uiso 1 1 calc R . .
H36B H 0.5429 -0.1360 0.8780 0.131 Uiso 1 1 calc R . .
C37 C 0.6456(6) -0.0825(7) 0.8567(4) 0.146(6) Uani 1 1 d . . .
H37A H 0.6836 -0.1224 0.8612 0.175 Uiso 1 1 calc R . .
H37B H 0.6834 -0.0529 0.8881 0.175 Uiso 1 1 calc R . .
C38 C 0.6386(5) -0.0575(4) 0.7950(3) 0.070(2) Uani 1 1 d . . .
H38A H 0.6750 -0.0171 0.7973 0.083 Uiso 1 1 calc R . .
H38B H 0.6696 -0.0868 0.7697 0.083 Uiso 1 1 calc R . .
O3 O 0.5858(3) 0.0319(2) 0.6645(2) 0.0612(11) Uani 1 1 d . . .
C39 C 0.6371(6) 0.0906(4) 0.6799(3) 0.069(2) Uani 1 1 d . . .
H39A H 0.6553 0.0962 0.7256 0.083 Uiso 1 1 calc R . .
H39B H 0.5917 0.1254 0.6615 0.083 Uiso 1 1 calc R . .
C40 C 0.7300(8) 0.0902(6) 0.6550(5) 0.111(4) Uani 1 1 d . . .
H40A H 0.7184 0.1120 0.6145 0.133 Uiso 1 1 calc R . .
H40B H 0.7878 0.1102 0.6843 0.133 Uiso 1 1 calc R . .
C41 C 0.7497(8) 0.0242(7) 0.6478(7) 0.144(5) Uani 1 1 d . . .
H41A H 0.7925 0.0069 0.6866 0.173 Uiso 1 1 calc R . .
H41B H 0.7849 0.0174 0.6134 0.173 Uiso 1 1 calc R . .
C42 C 0.6473(8) -0.0049(4) 0.6338(5) 0.098(3) Uani 1 1 d . . .
H42A H 0.6185 -0.0053 0.5884 0.117 Uiso 1 1 calc R . .
H42B H 0.6512 -0.0483 0.6493 0.117 Uiso 1 1 calc R . .
O4 O 0.3604(4) -0.0286(3) 0.6433(2) 0.0741(14) Uani 1 1 d . . .
C43 C 0.3753(7) -0.0712(4) 0.5965(4) 0.089(3) Uani 1 1 d . . .
H43A H 0.4032 -0.1111 0.6155 0.106 Uiso 1 1 calc R . .
H43B H 0.4238 -0.0537 0.5730 0.106 Uiso 1 1 calc R . .
C44 C 0.2730(8) -0.0809(7) 0.5547(6) 0.148(6) Uani 1 1 d . . .
H44A H 0.2766 -0.0734 0.5110 0.178 Uiso 1 1 calc R . .
H44B H 0.2500 -0.1243 0.5583 0.178 Uiso 1 1 calc R . .
C45 C 0.2053(9) -0.0398(9) 0.5721(8) 0.187(7) Uani 1 1 d . . .
H45A H 0.1375 -0.0595 0.5687 0.224 Uiso 1 1 calc R . .
H45B H 0.1969 -0.0021 0.5456 0.224 Uiso 1 1 calc R . .
O5 O 0.4245(4) 0.0779(2) 0.7398(2) 0.0665(13) Uani 1 1 d . . .
C47 C 0.3602(6) 0.1261(4) 0.7058(3) 0.076(2) Uani 1 1 d . . .
H47A H 0.2899 0.1102 0.6897 0.091 Uiso 1 1 calc R . .
H47B H 0.3880 0.1405 0.6702 0.091 Uiso 1 1 calc R . .
C48 C 0.3595(6) 0.1778(4) 0.7505(4) 0.078(2) Uani 1 1 d . . .
H48A H 0.3010 0.1738 0.7708 0.093 Uiso 1 1 calc R . .
H48B H 0.3556 0.2187 0.7294 0.093 Uiso 1 1 calc R . .
C49 C 0.4589(7) 0.1704(4) 0.7965(3) 0.075(2) Uani 1 1 d . . .
H49A H 0.5156 0.1903 0.7814 0.091 Uiso 1 1 calc R . .
H49B H 0.4554 0.1887 0.8372 0.091 Uiso 1 1 calc R . .
C50 C 0.4720(6) 0.1016(4) 0.8010(3) 0.0685(19) Uani 1 1 d . . .
H50A H 0.5455 0.0904 0.8122 0.082 Uiso 1 1 calc R . .
H50B H 0.4380 0.0843 0.8328 0.082 Uiso 1 1 calc R . .
O6 O -0.0369(7) -0.0582(4) 0.6081(4) 0.132(3) Uani 1 1 d . . .
C51 C -0.0160(13) -0.0899(6) 0.6621(5) 0.143(5) Uani 1 1 d . . .
H51A H -0.0720 -0.0842 0.6842 0.172 Uiso 1 1 calc R . .
H51B H 0.0484 -0.0744 0.6890 0.172 Uiso 1 1 calc R . .
C52 C -0.0054(12) -0.1574(6) 0.6476(5) 0.154(5) Uani 1 1 d . . .
H52A H 0.0674 -0.1702 0.6586 0.185 Uiso 1 1 calc R . .
H52B H -0.0448 -0.1836 0.6709 0.185 Uiso 1 1 calc R . .
C53 C -0.0464(13) -0.1631(6) 0.5807(6) 0.162(6) Uani 1 1 d . . .
H53A H -0.1002 -0.1955 0.5711 0.194 Uiso 1 1 calc R . .
H53B H 0.0082 -0.1726 0.5583 0.194 Uiso 1 1 calc R . .
C54 C -0.0904(12) -0.0984(7) 0.5650(6) 0.154(5) Uani 1 1 d . . .
H54A H -0.0837 -0.0861 0.5228 0.184 Uiso 1 1 calc R . .
H54B H -0.1639 -0.0977 0.5661 0.184 Uiso 1 1 calc R . .
O7 O 0.1114(5) 0.1330(4) 0.6077(4) 0.117(2) Uani 1 1 d . . .
C55 C 0.0101(8) 0.1191(6) 0.5990(6) 0.124(4) Uani 1 1 d . . .
H55A H 0.0008 0.0805 0.6217 0.149 Uiso 1 1 calc R . .
H55B H -0.0202 0.1126 0.5543 0.149 Uiso 1 1 calc R . .
C56 C -0.0392(11) 0.1711(8) 0.6225(12) 0.260(13) Uani 1 1 d . . .
H56A H -0.1057 0.1811 0.5942 0.313 Uiso 1 1 calc R . .
H56B H -0.0507 0.1619 0.6644 0.313 Uiso 1 1 calc R . .
C57 C 0.0312(12) 0.2210(8) 0.6248(10) 0.204(8) Uani 1 1 d . . .
H57A H 0.0031 0.2522 0.5924 0.244 Uiso 1 1 calc R . .
H57B H 0.0432 0.2416 0.6659 0.244 Uiso 1 1 calc R . .
C58 C 0.1177(9) 0.1984(6) 0.6152(8) 0.159(6) Uani 1 1 d . . .
H58A H 0.1743 0.2089 0.6510 0.191 Uiso 1 1 calc R . .
H58B H 0.1329 0.2176 0.5775 0.191 Uiso 1 1 calc R . .
C46 C 0.2535(7) -0.0234(7) 0.6392(7) 0.179(8) Uani 1 1 d . . .
H46A H 0.2350 0.0195 0.6491 0.215 Uiso 1 1 calc R . .
H46B H 0.2310 -0.0529 0.6681 0.215 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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 '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 Yb1 N1 65.83(14) . . ?
N2 Yb1 O1 153.82(15) . . ?
N1 Yb1 O1 88.15(15) . . ?
N2 Yb1 Cl1 102.37(11) . . ?
N1 Yb1 Cl1 100.59(10) . . ?
O1 Yb1 Cl1 84.52(11) . . ?
N2 Yb1 B1 32.88(16) . . ?
N1 Yb1 B1 33.05(16) . . ?
O1 Yb1 B1 121.20(17) . . ?
Cl1 Yb1 B1 101.79(12) . . ?
N2 Yb1 Cl2 97.08(10) . . ?
N1 Yb1 Cl2 99.22(10) . . ?
O1 Yb1 Cl2 83.73(10) . . ?
Cl1 Yb1 Cl2 156.56(5) . . ?
B1 Yb1 Cl2 101.64(12) . . ?
N2 Yb1 Cl2 101.48(11) . 3_757 ?
N1 Yb1 Cl2 166.36(10) . 3_757 ?
O1 Yb1 Cl2 104.13(11) . 3_757 ?
Cl1 Yb1 Cl2 86.69(5) . 3_757 ?
B1 Yb1 Cl2 134.34(13) . 3_757 ?
Cl2 Yb1 Cl2 76.65(4) . 3_757 ?
N2 Yb1 Yb1 101.87(10) . 3_757 ?
N1 Yb1 Yb1 136.51(10) . 3_757 ?
O1 Yb1 Yb1 95.03(9) . 3_757 ?
Cl1 Yb1 Yb1 122.90(4) . 3_757 ?
B1 Yb1 Yb1 125.21(12) . 3_757 ?
Cl2 Yb1 Yb1 38.67(3) . 3_757 ?
Cl2 Yb1 Yb1 37.98(3) 3_757 3_757 ?
Yb1 Cl2 Yb1 103.35(4) . 3_757 ?
C7 N1 B1 128.4(4) . . ?
C7 N1 Yb1 138.8(3) . . ?
B1 N1 Yb1 90.6(3) . . ?
N2 B1 N1 112.2(5) . . ?
N2 B1 C1 123.6(4) . . ?
N1 B1 C1 124.2(5) . . ?
N2 B1 Yb1 56.1(2) . . ?
N1 B1 Yb1 56.3(3) . . ?
C1 B1 Yb1 174.3(4) . . ?
C19 N2 B1 125.4(4) . . ?
C19 N2 Yb1 142.6(3) . . ?
B1 N2 Yb1 91.0(3) . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 B1 122.6(5) . . ?
C6 C1 B1 121.0(5) . . ?
C3 C2 C1 121.4(6) . . ?
C4 C3 C2 121.2(6) . . ?
C5 C4 C3 119.3(6) . . ?
C4 C5 C6 119.8(6) . . ?
C5 C6 C1 121.8(6) . . ?
N1 C7 C8 118.5(5) . . ?
N1 C7 C12 121.8(5) . . ?
C8 C7 C12 119.7(5) . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 C13 120.8(6) . . ?
C7 C8 C13 120.3(5) . . ?
C10 C9 C8 121.2(7) . . ?
C11 C10 C9 119.3(6) . . ?
C10 C11 C12 123.3(7) . . ?
C11 C12 C7 117.6(6) . . ?
C11 C12 C16 120.4(6) . . ?
C7 C12 C16 122.0(5) . . ?
C15 C13 C8 111.5(6) . . ?
C15 C13 C14 111.7(7) . . ?
C8 C13 C14 114.0(6) . . ?
C12 C16 C18 112.0(6) . . ?
C12 C16 C17 110.7(6) . . ?
C18 C16 C17 109.7(5) . . ?
N2 C19 C20 121.8(4) . . ?
N2 C19 C24 119.7(4) . . ?
C20 C19 C24 118.4(4) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 C25 118.5(5) . . ?
C19 C20 C25 121.8(4) . . ?
C22 C21 C20 122.2(6) . . ?
C23 C22 C21 117.9(5) . . ?
C22 C23 C24 123.7(5) . . ?
C23 C24 C19 117.7(5) . . ?
C23 C24 C28 122.3(5) . . ?
C19 C24 C28 120.0(5) . . ?
C20 C25 C27 112.1(5) . . ?
C20 C25 C26 110.4(5) . . ?
C27 C25 C26 110.8(5) . . ?
C29 C28 C24 112.3(6) . . ?
C29 C28 C30 110.8(7) . . ?
C24 C28 C30 114.2(6) . . ?
C34 O1 C31 107.8(4) . . ?
C34 O1 Yb1 129.7(3) . . ?
C31 O1 Yb1 122.4(4) . . ?
C32 C31 O1 107.7(6) . . ?
C31 C32 C33 109.1(7) . . ?
C32 C33 C34 105.2(6) . . ?
O1 C34 C33 106.0(5) . . ?
O2 Li1 O5 107.0(5) . . ?
O2 Li1 O4 112.7(7) . . ?
O5 Li1 O4 108.0(6) . . ?
O2 Li1 O3 106.5(6) . . ?
O5 Li1 O3 109.8(6) . . ?
O4 Li1 O3 112.7(5) . . ?
C35 O2 C38 108.4(5) . . ?
C35 O2 Li1 123.7(5) . . ?
C38 O2 Li1 125.8(5) . . ?
O2 C35 C36 105.4(5) . . ?
C37 C36 C35 109.0(7) . . ?
C36 C37 C38 110.0(7) . . ?
O2 C38 C37 106.4(6) . . ?
C42 O3 C39 107.7(6) . . ?
C42 O3 Li1 129.5(6) . . ?
C39 O3 Li1 120.8(5) . . ?
O3 C39 C40 107.7(6) . . ?
C41 C40 C39 103.7(8) . . ?
C40 C41 C42 104.6(8) . . ?
O3 C42 C41 105.9(8) . . ?
C46 O4 C43 107.9(7) . . ?
C46 O4 Li1 130.2(6) . . ?
C43 O4 Li1 121.8(6) . . ?
O4 C43 C44 106.3(7) . . ?
C45 C44 C43 108.0(9) . . ?
C44 C45 C46 104.8(11) . . ?
C47 O5 C50 108.7(5) . . ?
C47 O5 Li1 124.5(5) . . ?
C50 O5 Li1 123.9(5) . . ?
O5 C47 C48 106.2(6) . . ?
C47 C48 C49 103.7(6) . . ?
C50 C49 C48 103.0(6) . . ?
O5 C50 C49 105.4(6) . . ?
C51 O6 C54 105.8(11) . . ?
O6 C51 C52 108.1(10) . . ?
C53 C52 C51 105.4(10) . . ?
C52 C53 C54 101.1(10) . . ?
O6 C54 C53 107.6(11) . . ?
C55 O7 C58 105.5(9) . . ?
O7 C55 C56 107.4(10) . . ?
C57 C56 C55 104.0(11) . . ?
C58 C57 C56 108.6(14) . . ?
C57 C58 O7 110.6(12) . . ?
O4 C46 C45 104.3(9) . . ?
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
Yb1 N2 2.203(4) . ?
Yb1 N1 2.208(4) . ?
Yb1 O1 2.377(4) . ?
Yb1 Cl1 2.5723(16) . ?
Yb1 B1 2.654(6) . ?
Yb1 Cl2 2.6856(15) . ?
Yb1 Cl2 2.7269(14) 3_757 ?
Yb1 Yb1 4.2463(8) 3_757 ?
Cl2 Yb1 2.7269(14) 3_757 ?
N1 C7 1.406(6) . ?
N1 B1 1.447(7) . ?
B1 N2 1.441(7) . ?
B1 C1 1.591(8) . ?
N2 C19 1.396(6) . ?
C1 C2 1.389(8) . ?
C1 C6 1.406(7) . ?
C2 C3 1.381(8) . ?
C3 C4 1.372(9) . ?
C4 C5 1.369(9) . ?
C5 C6 1.395(8) . ?
C7 C8 1.425(8) . ?
C7 C12 1.427(7) . ?
C8 C9 1.402(8) . ?
C8 C13 1.522(8) . ?
C9 C10 1.384(10) . ?
C10 C11 1.365(11) . ?
C11 C12 1.393(9) . ?
C12 C16 1.515(9) . ?
C13 C15 1.488(11) . ?
C13 C14 1.522(9) . ?
C16 C18 1.536(9) . ?
C16 C17 1.536(9) . ?
C19 C20 1.421(7) . ?
C19 C24 1.427(7) . ?
C20 C21 1.386(7) . ?
C20 C25 1.518(7) . ?
C21 C22 1.373(9) . ?
C22 C23 1.371(9) . ?
C23 C24 1.394(8) . ?
C24 C28 1.513(8) . ?
C25 C27 1.533(9) . ?
C25 C26 1.536(9) . ?
C28 C29 1.489(11) . ?
C28 C30 1.519(9) . ?
O1 C34 1.441(7) . ?
O1 C31 1.460(7) . ?
C31 C32 1.382(11) . ?
C32 C33 1.448(11) . ?
C33 C34 1.510(9) . ?
Li1 O2 1.911(13) . ?
Li1 O5 1.920(12) . ?
Li1 O4 1.927(12) . ?
Li1 O3 1.946(11) . ?
O2 C35 1.431(8) . ?
O2 C38 1.441(8) . ?
C35 C36 1.483(11) . ?
C36 C37 1.351(11) . ?
C37 C38 1.446(11) . ?
O3 C42 1.418(9) . ?
O3 C39 1.439(8) . ?
C39 C40 1.468(11) . ?
C40 C41 1.454(15) . ?
C41 C42 1.476(13) . ?
O4 C46 1.419(10) . ?
O4 C43 1.425(9) . ?
C43 C44 1.486(12) . ?
C44 C45 1.380(17) . ?
C45 C46 1.520(17) . ?
O5 C47 1.445(8) . ?
O5 C50 1.450(8) . ?
C47 C48 1.486(10) . ?
C48 C49 1.492(11) . ?
C49 C50 1.489(10) . ?
O6 C51 1.344(12) . ?
O6 C54 1.362(13) . ?
C51 C52 1.495(15) . ?
C52 C53 1.461(15) . ?
C53 C54 1.517(17) . ?
O7 C55 1.361(11) . ?
O7 C58 1.412(12) . ?
C55 C56 1.450(19) . ?
C56 C57 1.419(19) . ?
C57 C58 1.316(15) . ?
