#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315064.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_4315064
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         'C116 H190 B2 Cl4 Li2 N4 O14 Y2'
_chemical_formula_sum            'C116 H190 B2 Cl4 Li2 N4 O14 Y2'
_chemical_formula_weight         2219.84
_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                 102.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.385(3)
_cell_length_b                   21.503(4)
_cell_length_c                   22.053(4)
_cell_measurement_reflns_used    81171
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.00
_cell_volume                     6188(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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0475
_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            81171
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7821
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0646
_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)+(0.0493P)²+12.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                8117
_reflns_number_total             10864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_1.cif
_cod_data_source_block           Compound9a
_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               4315064
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
Y1 Y 1.04580(3) -0.078769(17) 1.059509(17) 0.03400(12) Uani 1 1 d . . .
Cl1 Cl 1.20070(10) -0.07630(6) 1.15472(5) 0.0602(3) Uani 1 1 d . . .
Cl2 Cl 0.88098(8) -0.03186(5) 0.97743(5) 0.0435(3) Uani 1 1 d . . .
N2 N 1.0973(2) -0.14444(14) 0.99473(14) 0.0325(7) Uani 1 1 d . . .
B1 B 1.0503(4) -0.1959(2) 1.0192(2) 0.0345(10) Uani 1 1 d . . .
N1 N 0.9927(2) -0.17739(15) 1.06388(14) 0.0338(7) Uani 1 1 d . . .
C1 C 1.0641(3) -0.26673(19) 1.00021(19) 0.0406(10) Uani 1 1 d . . .
C2 C 1.1524(3) -0.2869(2) 0.9823(2) 0.0433(10) Uani 1 1 d . . .
H2A H 1.2052 -0.2576 0.9815 0.052 Uiso 1 1 calc R . .
C3 C 1.1662(4) -0.3480(2) 0.9658(2) 0.0552(13) Uani 1 1 d . . .
H3A H 1.2277 -0.3601 0.9544 0.066 Uiso 1 1 calc R . .
C4 C 1.0903(5) -0.3908(2) 0.9659(2) 0.0619(14) Uani 1 1 d . . .
H4A H 1.0985 -0.4326 0.9539 0.074 Uiso 1 1 calc R . .
C5 C 1.0030(5) -0.3732(2) 0.9835(2) 0.0621(14) Uani 1 1 d . . .
H5A H 0.9506 -0.4029 0.9837 0.075 Uiso 1 1 calc R . .
C6 C 0.9902(4) -0.3121(2) 1.0010(2) 0.0501(11) Uani 1 1 d . . .
H6A H 0.9294 -0.3010 1.0138 0.060 Uiso 1 1 calc R . .
C19 C 1.1387(3) -0.14631(18) 0.94201(19) 0.0348(9) Uani 1 1 d . . .
C20 C 1.2428(3) -0.1298(2) 0.9468(2) 0.0439(10) Uani 1 1 d . . .
C21 C 1.2844(4) -0.1336(2) 0.8942(3) 0.0561(13) Uani 1 1 d . . .
H21A H 1.3546 -0.1236 0.8979 0.067 Uiso 1 1 calc R . .
C22 C 1.2269(4) -0.1514(2) 0.8370(2) 0.0600(13) Uani 1 1 d . . .
H22A H 1.2571 -0.1547 0.8020 0.072 Uiso 1 1 calc R . .
C23 C 1.1245(4) -0.1643(2) 0.8317(2) 0.0512(12) Uani 1 1 d . . .
H23A H 1.0838 -0.1755 0.7922 0.061 Uiso 1 1 calc R . .
C24 C 1.0790(3) -0.1614(2) 0.88259(19) 0.0396(10) Uani 1 1 d . . .
C25 C 1.3089(4) -0.1090(3) 1.0090(3) 0.0593(13) Uani 1 1 d . . .
H25A H 1.2613 -0.0884 1.0319 0.071 Uiso 1 1 calc R . .
C27 C 1.3896(5) -0.0617(3) 1.0048(3) 0.091(2) Uani 1 1 d . . .
H27A H 1.4281 -0.0511 1.0468 0.137 Uiso 1 1 calc R . .
H27B H 1.3569 -0.0241 0.9842 0.137 Uiso 1 1 calc R . .
H27C H 1.4365 -0.0789 0.9808 0.137 Uiso 1 1 calc R . .
C26 C 1.3551(6) -0.1635(3) 1.0485(4) 0.116(3) Uani 1 1 d . . .
H26A H 1.3969 -0.1483 1.0880 0.173 Uiso 1 1 calc R . .
H26B H 1.3982 -0.1875 1.0264 0.173 Uiso 1 1 calc R . .
H26C H 1.3002 -0.1902 1.0567 0.173 Uiso 1 1 calc R . .
C28 C 0.9646(3) -0.1730(2) 0.8720(2) 0.0521(12) Uani 1 1 d . . .
H28A H 0.9451 -0.1696 0.9131 0.063 Uiso 1 1 calc R . .
C30 C 0.9339(4) -0.2383(3) 0.8457(2) 0.0697(16) Uani 1 1 d . . .
H30A H 0.9727 -0.2697 0.8735 0.105 Uiso 1 1 calc R . .
H30B H 0.9491 -0.2421 0.8044 0.105 Uiso 1 1 calc R . .
H30C H 0.8604 -0.2446 0.8424 0.105 Uiso 1 1 calc R . .
C29 C 0.9036(4) -0.1238(3) 0.8284(3) 0.0824(19) Uani 1 1 d . . .
H29A H 0.9230 -0.0822 0.8451 0.124 Uiso 1 1 calc R . .
H29B H 0.8301 -0.1302 0.8252 0.124 Uiso 1 1 calc R . .
H29C H 0.9187 -0.1276 0.7871 0.124 Uiso 1 1 calc R . .
C7 C 0.9477(3) -0.21414(19) 1.10275(19) 0.0401(10) Uani 1 1 d . . .
C8 C 0.8393(4) -0.2144(2) 1.0941(2) 0.0515(12) Uani 1 1 d . . .
C9 C 0.7948(5) -0.2481(3) 1.1349(3) 0.0709(16) Uani 1 1 d . . .
H9A H 0.7223 -0.2486 1.1288 0.085 Uiso 1 1 calc R . .
C10 C 0.8529(6) -0.2811(3) 1.1840(3) 0.089(2) Uani 1 1 d . . .
H10A H 0.8210 -0.3034 1.2117 0.107 Uiso 1 1 calc R . .
C11 C 0.9577(5) -0.2811(3) 1.1921(3) 0.0764(17) Uani 1 1 d . . .
H11A H 0.9975 -0.3038 1.2260 0.092 Uiso 1 1 calc R . .
C12 C 1.0079(4) -0.2489(2) 1.1526(2) 0.0518(12) Uani 1 1 d . . .
C13 C 0.7731(4) -0.1792(3) 1.0404(3) 0.0607(14) Uani 1 1 d . . .
H13A H 0.8163 -0.1444 1.0306 0.073 Uiso 1 1 calc R . .
C14 C 0.6793(5) -0.1495(4) 1.0550(4) 0.103(2) Uani 1 1 d . . .
H14A H 0.6408 -0.1277 1.0180 0.154 Uiso 1 1 calc R . .
H14B H 0.7000 -0.1197 1.0891 0.154 Uiso 1 1 calc R . .
H14C H 0.6358 -0.1817 1.0673 0.154 Uiso 1 1 calc R . .
C15 C 0.7456(7) -0.2178(4) 0.9832(3) 0.123(3) Uani 1 1 d . . .
H15A H 0.7030 -0.1934 0.9497 0.184 Uiso 1 1 calc R . .
H15B H 0.7076 -0.2546 0.9915 0.184 Uiso 1 1 calc R . .
H15C H 0.8083 -0.2309 0.9708 0.184 Uiso 1 1 calc R . .
C16 C 1.1242(4) -0.2504(2) 1.1652(2) 0.0590(13) Uani 1 1 d . . .
H16A H 1.1459 -0.2228 1.1340 0.071 Uiso 1 1 calc R . .
C17 C 1.1731(5) -0.2257(3) 1.2296(3) 0.0833(19) Uani 1 1 d . . .
H17A H 1.1470 -0.1839 1.2345 0.125 Uiso 1 1 calc R . .
H17B H 1.2476 -0.2240 1.2346 0.125 Uiso 1 1 calc R . .
H17C H 1.1562 -0.2533 1.2613 0.125 Uiso 1 1 calc R . .
C18 C 1.1648(5) -0.3159(3) 1.1574(3) 0.0829(19) Uani 1 1 d . . .
H18A H 1.1331 -0.3317 1.1159 0.124 Uiso 1 1 calc R . .
H18B H 1.1478 -0.3435 1.1890 0.124 Uiso 1 1 calc R . .
H18C H 1.2393 -0.3143 1.1623 0.124 Uiso 1 1 calc R . .
O1 O 0.9462(3) -0.05182(15) 1.13452(14) 0.0548(9) Uani 1 1 d . . .
C31 C 0.9657(5) -0.0796(3) 1.1962(2) 0.086(2) Uani 1 1 d . . .
H31A H 0.9720 -0.1253 1.1930 0.103 Uiso 1 1 calc R . .
H31B H 1.0306 -0.0633 1.2219 0.103 Uiso 1 1 calc R . .
C32 C 0.8854(7) -0.0652(5) 1.2232(4) 0.145(4) Uani 1 1 d . . .
H32A H 0.9121 -0.0519 1.2668 0.174 Uiso 1 1 calc R . .
H32B H 0.8420 -0.1024 1.2236 0.174 Uiso 1 1 calc R . .
C33 C 0.8248(5) -0.0156(3) 1.1886(3) 0.091(2) Uani 1 1 d . . .
H33A H 0.8352 0.0238 1.2125 0.109 Uiso 1 1 calc R . .
H33B H 0.7510 -0.0263 1.1795 0.109 Uiso 1 1 calc R . .
C34 C 0.8619(5) -0.0094(3) 1.1294(3) 0.0710(16) Uani 1 1 d . . .
H34A H 0.8065 -0.0201 1.0931 0.085 Uiso 1 1 calc R . .
H34B H 0.8845 0.0337 1.1244 0.085 Uiso 1 1 calc R . .
Li1 Li 0.4748(8) 0.0073(4) 0.7021(4) 0.066(2) Uani 1 1 d . . .
O2 O 0.3605(3) -0.02907(19) 0.64378(19) 0.0764(11) Uani 1 1 d . . .
C35 C 0.3760(5) -0.0697(3) 0.5964(3) 0.090(2) Uani 1 1 d . . .
H35A H 0.4051 -0.1097 0.6143 0.108 Uiso 1 1 calc R . .
H35B H 0.4235 -0.0510 0.5730 0.108 Uiso 1 1 calc R . .
C36 C 0.2724(7) -0.0794(6) 0.5548(5) 0.157(5) Uani 1 1 d . . .
H36A H 0.2746 -0.0703 0.5111 0.188 Uiso 1 1 calc R . .
H36B H 0.2502 -0.1230 0.5574 0.188 Uiso 1 1 calc R . .
C37 C 0.2051(7) -0.0395(7) 0.5744(7) 0.197(6) Uani 1 1 d . . .
H37A H 0.1382 -0.0600 0.5723 0.237 Uiso 1 1 calc R . .
H37B H 0.1940 -0.0015 0.5484 0.237 Uiso 1 1 calc R . .
C38 C 0.2552(6) -0.0241(5) 0.6398(6) 0.174(6) Uani 1 1 d . . .
H38A H 0.2372 0.0187 0.6501 0.209 Uiso 1 1 calc R . .
H38B H 0.2333 -0.0534 0.6689 0.209 Uiso 1 1 calc R . .
O3 O 0.5308(3) -0.04879(18) 0.76881(18) 0.0688(10) Uani 1 1 d . . .
C39 C 0.4728(4) -0.0760(3) 0.8093(3) 0.0687(15) Uani 1 1 d . . .
H39A H 0.4360 -0.1134 0.7900 0.082 Uiso 1 1 calc R . .
H39B H 0.4222 -0.0459 0.8185 0.082 Uiso 1 1 calc R . .
C40 C 0.5495(5) -0.0927(5) 0.8673(4) 0.119(3) Uani 1 1 d . . .
H40A H 0.5372 -0.0679 0.9028 0.143 Uiso 1 1 calc R . .
H40B H 0.5433 -0.1374 0.8769 0.143 Uiso 1 1 calc R . .
C41 C 0.6446(5) -0.0807(6) 0.8579(3) 0.162(5) Uani 1 1 d . . .
H41A H 0.6859 -0.1193 0.8638 0.194 Uiso 1 1 calc R . .
H41B H 0.6793 -0.0498 0.8888 0.194 Uiso 1 1 calc R . .
C42 C 0.6380(4) -0.0569(3) 0.7957(3) 0.0747(16) Uani 1 1 d . . .
H42A H 0.6746 -0.0167 0.7973 0.090 Uiso 1 1 calc R . .
H42B H 0.6687 -0.0867 0.7709 0.090 Uiso 1 1 calc R . .
O4 O 0.4242(3) 0.07805(17) 0.73991(16) 0.0692(10) Uani 1 1 d . . .
C43 C 0.4721(5) 0.1014(3) 0.8007(2) 0.0740(16) Uani 1 1 d . . .
H43A H 0.5456 0.0900 0.8117 0.089 Uiso 1 1 calc R . .
H43B H 0.4382 0.0843 0.8326 0.089 Uiso 1 1 calc R . .
C44 C 0.4597(5) 0.1704(3) 0.7963(3) 0.0831(18) Uani 1 1 d . . .
H44A H 0.5166 0.1900 0.7812 0.100 Uiso 1 1 calc R . .
H44B H 0.4565 0.1887 0.8370 0.100 Uiso 1 1 calc R . .
C45 C 0.3590(5) 0.1783(3) 0.7497(3) 0.0826(18) Uani 1 1 d . . .
H45A H 0.3003 0.1745 0.7699 0.099 Uiso 1 1 calc R . .
H45B H 0.3555 0.2190 0.7284 0.099 Uiso 1 1 calc R . .
C46 C 0.3609(5) 0.1262(3) 0.7056(3) 0.0794(17) Uani 1 1 d . . .
H46A H 0.2907 0.1104 0.6890 0.095 Uiso 1 1 calc R . .
H46B H 0.3897 0.1404 0.6704 0.095 Uiso 1 1 calc R . .
O5 O 0.5860(3) 0.03175(16) 0.66516(17) 0.0661(10) Uani 1 1 d . . .
C47 C 0.6354(4) 0.0911(3) 0.6802(3) 0.0691(15) Uani 1 1 d . . .
H47A H 0.6535 0.0972 0.7258 0.083 Uiso 1 1 calc R . .
H47B H 0.5890 0.1252 0.6614 0.083 Uiso 1 1 calc R . .
C48 C 0.7288(6) 0.0911(4) 0.6550(4) 0.110(3) Uani 1 1 d . . .
H48A H 0.7164 0.1118 0.6139 0.133 Uiso 1 1 calc R . .
H48B H 0.7862 0.1122 0.6837 0.133 Uiso 1 1 calc R . .
C49 C 0.7500(7) 0.0252(5) 0.6497(5) 0.148(4) Uani 1 1 d . . .
H49A H 0.7919 0.0090 0.6894 0.178 Uiso 1 1 calc R . .
H49B H 0.7871 0.0179 0.6163 0.178 Uiso 1 1 calc R . .
C50 C 0.6491(6) -0.0050(3) 0.6349(4) 0.103(3) Uani 1 1 d . . .
H50A H 0.6211 -0.0058 0.5894 0.124 Uiso 1 1 calc R . .
H50B H 0.6538 -0.0483 0.6507 0.124 Uiso 1 1 calc R . .
O6 O 0.5359(5) 0.4418(3) 0.8900(3) 0.130(2) Uani 1 1 d . . .
C51 C 0.5177(10) 0.4074(5) 0.8376(4) 0.155(4) Uani 1 1 d . . .
H51A H 0.5750 0.4122 0.8163 0.186 Uiso 1 1 calc R . .
H51B H 0.4541 0.4219 0.8090 0.186 Uiso 1 1 calc R . .
C52 C 0.5071(9) 0.3416(4) 0.8533(4) 0.152(4) Uani 1 1 d . . .
H52A H 0.4343 0.3287 0.8429 0.183 Uiso 1 1 calc R . .
H52B H 0.5462 0.3146 0.8305 0.183 Uiso 1 1 calc R . .
C53 C 0.5483(10) 0.3382(5) 0.9191(5) 0.162(4) Uani 1 1 d . . .
H53A H 0.6031 0.3064 0.9292 0.194 Uiso 1 1 calc R . .
H53B H 0.4942 0.3284 0.9418 0.194 Uiso 1 1 calc R . .
C54 C 0.5906(9) 0.4027(5) 0.9345(4) 0.148(4) Uani 1 1 d . . .
H54A H 0.5827 0.4152 0.9764 0.178 Uiso 1 1 calc R . .
H54B H 0.6643 0.4040 0.9339 0.178 Uiso 1 1 calc R . .
O7 O 0.1116(4) 0.1340(2) 0.6067(3) 0.1164(18) Uani 1 1 d . . .
C55 C 0.1181(7) 0.1987(4) 0.6147(6) 0.156(4) Uani 1 1 d . . .
H55A H 0.1766 0.2087 0.6495 0.188 Uiso 1 1 calc R . .
H55B H 0.1311 0.2181 0.5765 0.188 Uiso 1 1 calc R . .
C56 C 0.0331(9) 0.2222(5) 0.6266(7) 0.193(6) Uani 1 1 d . . .
H56A H 0.0034 0.2536 0.5949 0.231 Uiso 1 1 calc R . .
H56B H 0.0477 0.2423 0.6680 0.231 Uiso 1 1 calc R . .
C57 C -0.0367(9) 0.1708(6) 0.6250(9) 0.241(9) Uani 1 1 d . . .
H57A H -0.1050 0.1810 0.5989 0.289 Uiso 1 1 calc R . .
H57B H -0.0444 0.1604 0.6675 0.289 Uiso 1 1 calc R . .
C58 C 0.0094(7) 0.1195(5) 0.5985(5) 0.129(3) Uani 1 1 d . . .
H58A H 0.0007 0.0801 0.6200 0.155 Uiso 1 1 calc R . .
H58B H -0.0225 0.1149 0.5537 0.155 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'
Y Y -2.7962 3.5667 '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 Y1 N1 64.80(12) . . ?
N2 Y1 O1 152.80(12) . . ?
N1 Y1 O1 88.22(12) . . ?
N2 Y1 Cl1 103.07(9) . . ?
N1 Y1 Cl1 100.80(9) . . ?
O1 Y1 Cl1 84.53(9) . . ?
N2 Y1 B1 32.46(13) . . ?
N1 Y1 B1 32.43(13) . . ?
O1 Y1 B1 120.65(13) . . ?
Cl1 Y1 B1 102.38(10) . . ?
N2 Y1 Cl2 97.44(9) . . ?
N1 Y1 Cl2 99.30(9) . . ?
O1 Y1 Cl2 82.93(8) . . ?
Cl1 Y1 Cl2 155.90(4) . . ?
B1 Y1 Cl2 101.72(10) . . ?
N2 Y1 Cl2 100.15(9) . 3_757 ?
N1 Y1 Cl2 164.13(8) . 3_757 ?
O1 Y1 Cl2 106.35(9) . 3_757 ?
Cl1 Y1 Cl2 87.09(4) . 3_757 ?
B1 Y1 Cl2 132.58(11) . 3_757 ?
Cl2 Y1 Cl2 76.86(4) . 3_757 ?
Y1 Cl2 Y1 103.14(4) . 3_757 ?
C19 N2 B1 125.4(3) . . ?
C19 N2 Y1 142.2(3) . . ?
B1 N2 Y1 91.4(2) . . ?
N1 B1 N2 113.0(4) . . ?
N1 B1 C1 123.7(4) . . ?
N2 B1 C1 123.3(4) . . ?
N1 B1 Y1 57.0(2) . . ?
N2 B1 Y1 56.2(2) . . ?
C1 B1 Y1 174.1(3) . . ?
C7 N1 B1 129.4(3) . . ?
C7 N1 Y1 138.1(3) . . ?
B1 N1 Y1 90.6(2) . . ?
C6 C1 C2 115.7(4) . . ?
C6 C1 B1 122.7(4) . . ?
C2 C1 B1 121.6(4) . . ?
C3 C2 C1 122.6(4) . . ?
C4 C3 C2 119.6(5) . . ?
C5 C4 C3 119.7(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C1 121.8(5) . . ?
N2 C19 C24 122.1(4) . . ?
N2 C19 C20 119.8(4) . . ?
C24 C19 C20 118.0(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 C25 120.4(4) . . ?
C19 C20 C25 120.2(4) . . ?
C22 C21 C20 122.2(4) . . ?
C21 C22 C23 118.4(4) . . ?
C22 C23 C24 121.9(5) . . ?
C23 C24 C19 119.9(4) . . ?
C23 C24 C28 118.5(4) . . ?
C19 C24 C28 121.6(4) . . ?
C27 C25 C26 110.7(5) . . ?
C27 C25 C20 115.2(5) . . ?
C26 C25 C20 111.9(5) . . ?
C24 C28 C29 111.1(4) . . ?
C24 C28 C30 112.6(4) . . ?
C29 C28 C30 109.4(4) . . ?
N1 C7 C8 119.2(4) . . ?
N1 C7 C12 121.6(4) . . ?
C8 C7 C12 119.2(4) . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 C13 120.5(5) . . ?
C7 C8 C13 120.3(4) . . ?
C10 C9 C8 121.9(6) . . ?
C11 C10 C9 118.9(5) . . ?
C10 C11 C12 122.5(5) . . ?
C11 C12 C7 118.3(5) . . ?
C11 C12 C16 119.4(5) . . ?
C7 C12 C16 122.3(4) . . ?
C15 C13 C14 111.0(6) . . ?
C15 C13 C8 112.0(5) . . ?
C14 C13 C8 114.6(5) . . ?
C12 C16 C17 112.0(5) . . ?
C12 C16 C18 111.9(5) . . ?
C17 C16 C18 109.6(4) . . ?
C34 O1 C31 108.0(4) . . ?
C34 O1 Y1 130.0(3) . . ?
C31 O1 Y1 122.0(3) . . ?
C32 C31 O1 108.5(5) . . ?
C31 C32 C33 109.7(6) . . ?
C32 C33 C34 105.6(5) . . ?
O1 C34 C33 106.4(4) . . ?
O3 Li1 O5 106.8(5) . . ?
O3 Li1 O4 106.2(4) . . ?
O5 Li1 O4 110.3(5) . . ?
O3 Li1 O2 111.8(5) . . ?
O5 Li1 O2 113.7(5) . . ?
O4 Li1 O2 107.8(5) . . ?
C38 O2 C35 108.3(5) . . ?
C38 O2 Li1 130.5(5) . . ?
C35 O2 Li1 121.2(5) . . ?
O2 C35 C36 105.7(6) . . ?
C37 C36 C35 107.5(7) . . ?
C36 C37 C38 104.9(9) . . ?
O2 C38 C37 106.0(7) . . ?
C39 O3 C42 108.9(4) . . ?
C39 O3 Li1 124.1(4) . . ?
C42 O3 Li1 125.2(4) . . ?
O3 C39 C40 105.6(4) . . ?
C41 C40 C39 108.1(6) . . ?
C40 C41 C42 110.5(6) . . ?
O3 C42 C41 106.2(5) . . ?
C46 O4 C43 109.0(4) . . ?
C46 O4 Li1 124.2(4) . . ?
C43 O4 Li1 123.4(4) . . ?
O4 C43 C44 105.4(5) . . ?
C43 C44 C45 103.0(5) . . ?
C46 C45 C44 102.6(5) . . ?
O4 C46 C45 107.0(5) . . ?
C50 O5 C47 108.1(5) . . ?
C50 O5 Li1 129.9(5) . . ?
C47 O5 Li1 120.2(4) . . ?
O5 C47 C48 107.3(5) . . ?
C49 C48 C47 103.1(6) . . ?
C48 C49 C50 105.3(7) . . ?
O5 C50 C49 105.1(6) . . ?
C51 O6 C54 104.0(8) . . ?
O6 C51 C52 109.6(8) . . ?
C53 C52 C51 104.6(8) . . ?
C52 C53 C54 102.8(8) . . ?
O6 C54 C53 106.8(8) . . ?
C58 O7 C55 105.8(7) . . ?
C56 C55 O7 111.9(9) . . ?
C55 C56 C57 106.4(10) . . ?
C56 C57 C58 105.1(8) . . ?
O7 C58 C57 105.9(8) . . ?
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
Y1 N2 2.225(3) . ?
Y1 N1 2.245(3) . ?
Y1 O1 2.415(3) . ?
Y1 Cl1 2.6018(15) . ?
Y1 B1 2.677(5) . ?
Y1 Cl2 2.7166(14) . ?
Y1 Cl2 2.7639(12) 3_757 ?
Cl2 Y1 2.7639(12) 3_757 ?
N2 C19 1.396(5) . ?
N2 B1 1.437(6) . ?
B1 N1 1.435(6) . ?
B1 C1 1.600(6) . ?
N1 C7 1.397(5) . ?
C1 C6 1.391(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.372(7) . ?
C4 C5 1.363(7) . ?
C5 C6 1.391(7) . ?
C19 C24 1.412(6) . ?
C19 C20 1.419(6) . ?
C20 C21 1.397(6) . ?
C20 C25 1.524(7) . ?
C21 C22 1.377(7) . ?
C22 C23 1.377(7) . ?
C23 C24 1.392(6) . ?
C24 C28 1.518(6) . ?
C25 C27 1.502(7) . ?
C25 C26 1.509(8) . ?
C28 C29 1.537(7) . ?
C28 C30 1.539(7) . ?
C7 C8 1.421(6) . ?
C7 C12 1.421(6) . ?
C8 C9 1.388(7) . ?
C8 C13 1.514(7) . ?
C9 C10 1.380(8) . ?
C10 C11 1.373(9) . ?
C11 C12 1.398(7) . ?
C12 C16 1.518(7) . ?
C13 C15 1.486(9) . ?
C13 C14 1.506(8) . ?
C16 C17 1.522(7) . ?
C16 C18 1.532(7) . ?
O1 C34 1.435(6) . ?
O1 C31 1.455(6) . ?
C31 C32 1.376(9) . ?
C32 C33 1.450(9) . ?
C33 C34 1.501(7) . ?
Li1 O3 1.921(10) . ?
Li1 O5 1.923(10) . ?
Li1 O4 1.928(10) . ?
Li1 O2 1.931(10) . ?
O2 C38 1.396(8) . ?
O2 C35 1.413(7) . ?
C35 C36 1.497(10) . ?
C36 C37 1.382(13) . ?
C37 C38 1.485(14) . ?
O3 C39 1.431(6) . ?
O3 C42 1.436(6) . ?
C39 C40 1.495(9) . ?
C40 C41 1.360(9) . ?
C41 C42 1.448(9) . ?
O4 C46 1.440(6) . ?
O4 C43 1.441(6) . ?
C43 C44 1.495(8) . ?
C44 C45 1.510(9) . ?
C45 C46 1.487(8) . ?
O5 C50 1.427(7) . ?
O5 C47 1.442(6) . ?
C47 C48 1.477(9) . ?
C48 C49 1.455(11) . ?
C49 C50 1.469(11) . ?
O6 C51 1.349(9) . ?
O6 C54 1.374(9) . ?
C51 C52 1.471(12) . ?
C52 C53 1.436(12) . ?
C53 C54 1.508(13) . ?
O7 C58 1.375(8) . ?
O7 C55 1.403(9) . ?
C55 C56 1.323(11) . ?
C56 C57 1.443(14) . ?
C57 C58 1.450(14) . ?
