#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315069.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_4315069
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 Er Li N2 O7'
_chemical_formula_sum            'C58 H95 B Cl2 Er Li N2 O7'
_chemical_formula_weight         1188.27
_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                 102.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.368(3)
_cell_length_b                   21.474(4)
_cell_length_c                   22.046(4)
_cell_measurement_reflns_used    44171
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.68
_cell_volume                     6169(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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0639
_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            44171
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+42.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                7903
_reflns_number_total             10542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_6.cif
_cod_data_source_block           Compound9f
_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               4315069
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
Er1 Er 0.95434(3) 0.078474(15) 0.941026(15) 0.03657(11) Uani 1 1 d . . .
Cl1 Cl 0.79995(18) 0.07600(11) 0.84648(9) 0.0616(6) Uani 1 1 d . . .
Cl2 Cl 1.11869(15) 0.03213(9) 1.02252(9) 0.0461(5) Uani 1 1 d . . .
N2 N 0.9025(4) 0.1440(3) 1.0052(2) 0.0349(14) Uani 1 1 d . . .
B1 B 0.9489(7) 0.1962(4) 0.9803(4) 0.037(2) Uani 1 1 d . . .
N1 N 1.0066(5) 0.1767(3) 0.9361(3) 0.0367(14) Uani 1 1 d . . .
C1 C 0.9349(6) 0.2661(3) 0.9997(3) 0.0388(18) Uani 1 1 d . . .
C2 C 0.8458(6) 0.2867(4) 1.0169(3) 0.046(2) Uani 1 1 d . . .
H2A H 0.7921 0.2577 1.0171 0.055 Uiso 1 1 calc R . .
C3 C 0.8331(8) 0.3483(4) 1.0339(4) 0.061(2) Uani 1 1 d . . .
H3A H 0.7721 0.3607 1.0458 0.073 Uiso 1 1 calc R . .
C4 C 0.9094(8) 0.3907(4) 1.0333(4) 0.066(3) Uani 1 1 d . . .
H4A H 0.9008 0.4326 1.0449 0.079 Uiso 1 1 calc R . .
C5 C 0.9978(9) 0.3736(4) 1.0161(4) 0.068(3) Uani 1 1 d . . .
H5A H 1.0508 0.4031 1.0162 0.081 Uiso 1 1 calc R . .
C6 C 1.0085(7) 0.3117(4) 0.9983(4) 0.055(2) Uani 1 1 d . . .
H6A H 1.0687 0.3004 0.9847 0.065 Uiso 1 1 calc R . .
C19 C 0.8599(6) 0.1459(3) 1.0576(3) 0.0384(17) Uani 1 1 d . . .
C24 C 0.7565(6) 0.1293(4) 1.0535(4) 0.0449(19) Uani 1 1 d . . .
C23 C 0.7154(7) 0.1340(4) 1.1054(4) 0.061(2) Uani 1 1 d . . .
H23A H 0.6447 0.1249 1.1014 0.073 Uiso 1 1 calc R . .
C22 C 0.7722(7) 0.1512(4) 1.1624(4) 0.061(2) Uani 1 1 d . . .
H22A H 0.7416 0.1543 1.1972 0.073 Uiso 1 1 calc R . .
C21 C 0.8749(7) 0.1640(4) 1.1683(4) 0.056(2) Uani 1 1 d . . .
H21A H 0.9155 0.1754 1.2079 0.067 Uiso 1 1 calc R . .
C20 C 0.9202(6) 0.1606(3) 1.1177(3) 0.0403(18) Uani 1 1 d . . .
C28 C 0.6906(7) 0.1095(4) 0.9914(4) 0.059(2) Uani 1 1 d . . .
H28A H 0.7382 0.0891 0.9684 0.071 Uiso 1 1 calc R . .
C30 C 0.6449(10) 0.1630(6) 0.9526(5) 0.120(5) Uani 1 1 d . . .
H30A H 0.6985 0.1936 0.9507 0.181 Uiso 1 1 calc R . .
H30B H 0.5922 0.1824 0.9709 0.181 Uiso 1 1 calc R . .
H30C H 0.6137 0.1484 0.9105 0.181 Uiso 1 1 calc R . .
C29 C 0.6096(8) 0.0611(5) 0.9955(5) 0.089(4) Uani 1 1 d . . .
H29A H 0.5704 0.0509 0.9536 0.133 Uiso 1 1 calc R . .
H29B H 0.5630 0.0776 1.0202 0.133 Uiso 1 1 calc R . .
H29C H 0.6430 0.0234 1.0155 0.133 Uiso 1 1 calc R . .
C25 C 1.0352(6) 0.1723(4) 1.1285(3) 0.054(2) Uani 1 1 d . . .
H25A H 1.0548 0.1682 1.0874 0.065 Uiso 1 1 calc R . .
C27 C 1.0953(8) 0.1233(6) 1.1722(4) 0.087(4) Uani 1 1 d . . .
H27A H 1.0752 0.0817 1.1558 0.130 Uiso 1 1 calc R . .
H27B H 1.0802 0.1277 1.2135 0.130 Uiso 1 1 calc R . .
H27C H 1.1690 0.1293 1.1754 0.130 Uiso 1 1 calc R . .
C26 C 1.0662(7) 0.2373(5) 1.1538(4) 0.074(3) Uani 1 1 d . . .
H26A H 1.0276 0.2686 1.1256 0.110 Uiso 1 1 calc R . .
H26B H 1.1399 0.2433 1.1569 0.110 Uiso 1 1 calc R . .
H26C H 1.0511 0.2418 1.1951 0.110 Uiso 1 1 calc R . .
C7 C 1.0523(6) 0.2135(3) 0.8974(3) 0.0419(19) Uani 1 1 d . . .
C12 C 1.1601(7) 0.2135(4) 0.9050(4) 0.054(2) Uani 1 1 d . . .
C11 C 1.2046(9) 0.2471(5) 0.8643(5) 0.077(3) Uani 1 1 d . . .
H11A H 1.2772 0.2480 0.8704 0.092 Uiso 1 1 calc R . .
C10 C 1.1452(11) 0.2792(6) 0.8153(5) 0.095(4) Uani 1 1 d . . .
H10A H 1.1769 0.3007 0.7869 0.114 Uiso 1 1 calc R . .
C9 C 1.0405(10) 0.2806(5) 0.8072(4) 0.077(3) Uani 1 1 d . . .
H9A H 1.0005 0.3041 0.7739 0.093 Uiso 1 1 calc R . .
C8 C 0.9925(7) 0.2480(4) 0.8468(4) 0.057(2) Uani 1 1 d . . .
C16 C 1.2277(7) 0.1786(5) 0.9596(5) 0.064(3) Uani 1 1 d . . .
H16A H 1.1851 0.1433 0.9694 0.077 Uiso 1 1 calc R . .
C18 C 1.2533(11) 0.2174(6) 1.0163(5) 0.125(5) Uani 1 1 d . . .
H18A H 1.2965 0.1935 1.0501 0.188 Uiso 1 1 calc R . .
H18B H 1.1900 0.2298 1.0284 0.188 Uiso 1 1 calc R . .
H18C H 1.2905 0.2546 1.0080 0.188 Uiso 1 1 calc R . .
C17 C 1.3213(9) 0.1494(6) 0.9440(6) 0.104(4) Uani 1 1 d . . .
H17A H 1.3611 0.1279 0.9807 0.156 Uiso 1 1 calc R . .
H17B H 1.3637 0.1820 0.9311 0.156 Uiso 1 1 calc R . .
H17C H 1.3001 0.1195 0.9100 0.156 Uiso 1 1 calc R . .
C13 C 0.8759(7) 0.2499(4) 0.8349(4) 0.056(2) Uani 1 1 d . . .
H13A H 0.8551 0.2221 0.8663 0.068 Uiso 1 1 calc R . .
C15 C 0.8333(9) 0.3151(5) 0.8428(5) 0.090(4) Uani 1 1 d . . .
H15A H 0.8653 0.3312 0.8842 0.135 Uiso 1 1 calc R . .
H15B H 0.7589 0.3126 0.8385 0.135 Uiso 1 1 calc R . .
H15C H 0.8486 0.3430 0.8109 0.135 Uiso 1 1 calc R . .
C14 C 0.8261(9) 0.2237(5) 0.7699(4) 0.084(3) Uani 1 1 d . . .
H14A H 0.8538 0.1822 0.7653 0.126 Uiso 1 1 calc R . .
H14B H 0.8413 0.2514 0.7378 0.126 Uiso 1 1 calc R . .
H14C H 0.7516 0.2210 0.7654 0.126 Uiso 1 1 calc R . .
O1 O 1.0527(5) 0.0513(3) 0.8659(2) 0.0572(16) Uani 1 1 d . . .
C31 C 1.0327(9) 0.0790(6) 0.8039(4) 0.091(4) Uani 1 1 d . . .
H31A H 0.9676 0.0627 0.7783 0.109 Uiso 1 1 calc R . .
H31B H 1.0270 0.1248 0.8068 0.109 Uiso 1 1 calc R . .
C32 C 1.1127(13) 0.0637(9) 0.7776(6) 0.163(8) Uani 1 1 d . . .
H32A H 1.1562 0.1009 0.7768 0.195 Uiso 1 1 calc R . .
H32B H 1.0857 0.0501 0.7341 0.195 Uiso 1 1 calc R . .
C33 C 1.1737(10) 0.0148(6) 0.8115(5) 0.092(4) Uani 1 1 d . . .
H33A H 1.2474 0.0258 0.8202 0.111 Uiso 1 1 calc R . .
H33B H 1.1632 -0.0246 0.7877 0.111 Uiso 1 1 calc R . .
C34 C 1.1378(8) 0.0088(5) 0.8703(4) 0.070(3) Uani 1 1 d . . .
H34A H 1.1156 -0.0344 0.8756 0.084 Uiso 1 1 calc R . .
H34B H 1.1938 0.0196 0.9064 0.084 Uiso 1 1 calc R . .
Li1 Li 0.4762(15) 0.0068(8) 0.7024(7) 0.073(5) Uani 1 1 d . . .
O2 O 0.4240(5) 0.0785(3) 0.7395(3) 0.0733(18) Uani 1 1 d . . .
C35 C 0.3609(9) 0.1262(5) 0.7049(5) 0.083(3) Uani 1 1 d . . .
H35A H 0.2908 0.1103 0.6877 0.099 Uiso 1 1 calc R . .
H35B H 0.3903 0.1408 0.6700 0.099 Uiso 1 1 calc R . .
C36 C 0.3583(9) 0.1778(5) 0.7495(5) 0.085(3) Uani 1 1 d . . .
H36A H 0.2996 0.1731 0.7697 0.102 Uiso 1 1 calc R . .
H36B H 0.3536 0.2188 0.7285 0.102 Uiso 1 1 calc R . .
C37 C 0.4593(10) 0.1706(5) 0.7960(5) 0.092(4) Uani 1 1 d . . .
H37A H 0.5159 0.1908 0.7810 0.111 Uiso 1 1 calc R . .
H37B H 0.4559 0.1886 0.8368 0.111 Uiso 1 1 calc R . .
C38 C 0.4727(9) 0.1019(5) 0.8000(4) 0.076(3) Uani 1 1 d . . .
H38A H 0.5465 0.0909 0.8104 0.091 Uiso 1 1 calc R . .
H38B H 0.4399 0.0845 0.8323 0.091 Uiso 1 1 calc R . .
O3 O 0.5315(5) -0.0484(3) 0.7688(3) 0.0716(18) Uani 1 1 d . . .
C39 C 0.4738(7) -0.0755(5) 0.8092(5) 0.073(3) Uani 1 1 d . . .
H39A H 0.4367 -0.1130 0.7900 0.088 Uiso 1 1 calc R . .
H39B H 0.4234 -0.0453 0.8187 0.088 Uiso 1 1 calc R . .
C40 C 0.5503(9) -0.0921(8) 0.8663(6) 0.123(5) Uani 1 1 d . . .
H40A H 0.5387 -0.0668 0.9017 0.147 Uiso 1 1 calc R . .
H40B H 0.5427 -0.1365 0.8764 0.147 Uiso 1 1 calc R . .
C41 C 0.6451(9) -0.0817(10) 0.8579(6) 0.160(8) Uani 1 1 d . . .
H41A H 0.6845 -0.1212 0.8627 0.193 Uiso 1 1 calc R . .
H41B H 0.6814 -0.0518 0.8894 0.193 Uiso 1 1 calc R . .
C42 C 0.6375(8) -0.0568(5) 0.7959(5) 0.080(3) Uani 1 1 d . . .
H42A H 0.6741 -0.0164 0.7982 0.096 Uiso 1 1 calc R . .
H42B H 0.6685 -0.0860 0.7706 0.096 Uiso 1 1 calc R . .
O4 O 0.5868(5) 0.0318(3) 0.6648(3) 0.0697(18) Uani 1 1 d . . .
C43 C 0.6371(9) 0.0913(5) 0.6800(5) 0.075(3) Uani 1 1 d . . .
H43A H 0.6549 0.0978 0.7256 0.090 Uiso 1 1 calc R . .
H43B H 0.5918 0.1257 0.6605 0.090 Uiso 1 1 calc R . .
C44 C 0.7311(11) 0.0892(8) 0.6550(6) 0.121(5) Uani 1 1 d . . .
H44A H 0.7203 0.1109 0.6145 0.145 Uiso 1 1 calc R . .
H44B H 0.7896 0.1088 0.6844 0.145 Uiso 1 1 calc R . .
C45 C 0.7495(12) 0.0244(9) 0.6481(9) 0.156(7) Uani 1 1 d . . .
H45A H 0.7925 0.0072 0.6869 0.187 Uiso 1 1 calc R . .
H45B H 0.7850 0.0176 0.6137 0.187 Uiso 1 1 calc R . .
C46 C 0.6490(12) -0.0050(6) 0.6341(7) 0.109(5) Uani 1 1 d . . .
H46A H 0.6202 -0.0056 0.5887 0.131 Uiso 1 1 calc R . .
H46B H 0.6537 -0.0483 0.6498 0.131 Uiso 1 1 calc R . .
O5 O 0.3597(6) -0.0290(3) 0.6441(3) 0.083(2) Uani 1 1 d . . .
C47 C 0.3746(9) -0.0712(6) 0.5964(5) 0.092(4) Uani 1 1 d . . .
H47A H 0.4007 -0.1119 0.6145 0.111 Uiso 1 1 calc R . .
H47B H 0.4238 -0.0539 0.5733 0.111 Uiso 1 1 calc R . .
C48 C 0.2683(12) -0.0783(10) 0.5539(8) 0.169(8) Uani 1 1 d . . .
H48A H 0.2711 -0.0684 0.5105 0.202 Uiso 1 1 calc R . .
H48B H 0.2441 -0.1217 0.5553 0.202 Uiso 1 1 calc R . .
C49 C 0.2031(16) -0.0390(14) 0.5735(16) 0.33(2) Uani 1 1 d . . .
H49A H 0.1362 -0.0595 0.5719 0.390 Uiso 1 1 calc R . .
H49B H 0.1915 -0.0012 0.5472 0.390 Uiso 1 1 calc R . .
C50 C 0.2531(11) -0.0227(9) 0.6382(10) 0.191(11) Uani 1 1 d . . .
H50A H 0.2361 0.0206 0.6475 0.229 Uiso 1 1 calc R . .
H50B H 0.2294 -0.0509 0.6676 0.229 Uiso 1 1 calc R . .
O6 O 0.9640(9) -0.0581(5) 0.6102(6) 0.140(4) Uani 1 1 d . . .
C51 C 0.9824(18) -0.0923(9) 0.6627(7) 0.184(10) Uani 1 1 d . . .
H51A H 0.9254 -0.0871 0.6842 0.221 Uiso 1 1 calc R . .
H51B H 1.0464 -0.0778 0.6910 0.221 Uiso 1 1 calc R . .
C52 C 0.9926(17) -0.1597(8) 0.6473(8) 0.169(8) Uani 1 1 d . . .
H52A H 1.0650 -0.1733 0.6598 0.202 Uiso 1 1 calc R . .
H52B H 0.9505 -0.1861 0.6688 0.202 Uiso 1 1 calc R . .
C53 C 0.9567(19) -0.1631(8) 0.5822(8) 0.179(9) Uani 1 1 d . . .
H53A H 0.9034 -0.1957 0.5707 0.214 Uiso 1 1 calc R . .
H53B H 1.0135 -0.1720 0.5614 0.214 Uiso 1 1 calc R . .
C54 C 0.9128(15) -0.0996(10) 0.5654(8) 0.168(8) Uani 1 1 d . . .
H54A H 0.9223 -0.0874 0.5238 0.201 Uiso 1 1 calc R . .
H54B H 0.8384 -0.0994 0.5645 0.201 Uiso 1 1 calc R . .
O7 O 1.1122(7) 0.1335(4) 0.6062(5) 0.119(3) Uani 1 1 d . . .
C55 C 1.0110(12) 0.1190(8) 0.5970(9) 0.137(6) Uani 1 1 d . . .
H55A H 1.0029 0.0794 0.6184 0.165 Uiso 1 1 calc R . .
H55B H 0.9815 0.1134 0.5520 0.165 Uiso 1 1 calc R . .
C56 C 0.9586(15) 0.1668(11) 0.6204(16) 0.268(17) Uani 1 1 d . . .
H56A H 0.9457 0.1554 0.6615 0.322 Uiso 1 1 calc R . .
H56B H 0.8922 0.1760 0.5914 0.322 Uiso 1 1 calc R . .
C57 C 1.0279(18) 0.2199(10) 0.6256(12) 0.204(10) Uani 1 1 d . . .
H57A H 0.9987 0.2523 0.5948 0.245 Uiso 1 1 calc R . .
H57A H 1.0393 0.2383 0.6678 0.245 Uiso 1 1 calc R . .
C58 C 1.1163(14) 0.1984(7) 0.6149(10) 0.166(8) Uani 1 1 d . . .
H58A H 1.1733 0.2089 0.6505 0.200 Uiso 1 1 calc R . .
H58B H 1.1301 0.2188 0.5773 0.200 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'
Er Er -0.2586 4.9576 '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 Er1 N1 65.0(2) . . ?
N2 Er1 O1 153.1(2) . . ?
N1 Er1 O1 88.3(2) . . ?
N2 Er1 Cl1 102.75(16) . . ?
N1 Er1 Cl1 100.51(16) . . ?
O1 Er1 Cl1 84.31(15) . . ?
N2 Er1 B1 32.7(2) . . ?
N1 Er1 B1 32.4(2) . . ?
O1 Er1 B1 120.7(2) . . ?
Cl1 Er1 B1 101.87(18) . . ?
N2 Er1 Cl2 97.68(15) . . ?
N1 Er1 Cl2 99.42(16) . . ?
O1 Er1 Cl2 83.10(14) . . ?
Cl1 Er1 Cl2 156.03(7) . . ?
B1 Er1 Cl2 102.10(17) . . ?
N2 Er1 Cl2 100.35(16) . 3_757 ?
N1 Er1 Cl2 164.58(15) . 3_757 ?
O1 Er1 Cl2 106.00(15) . 3_757 ?
Cl1 Er1 Cl2 86.92(7) . 3_757 ?
B1 Er1 Cl2 133.0(2) . 3_757 ?
Cl2 Er1 Cl2 77.10(6) . 3_757 ?
Er1 Cl2 Er1 102.90(6) . 3_757 ?
C19 N2 B1 125.5(6) . . ?
C19 N2 Er1 142.1(5) . . ?
B1 N2 Er1 91.6(4) . . ?
N1 B1 N2 111.9(7) . . ?
N1 B1 C1 125.1(7) . . ?
N2 B1 C1 123.0(7) . . ?
N1 B1 Er1 56.4(4) . . ?
N2 B1 Er1 55.7(4) . . ?
C1 B1 Er1 174.6(6) . . ?
C7 N1 B1 128.5(6) . . ?
C7 N1 Er1 138.4(5) . . ?
B1 N1 Er1 91.2(4) . . ?
C6 C1 C2 115.6(7) . . ?
C6 C1 B1 122.3(7) . . ?
C2 C1 B1 122.1(7) . . ?
C3 C2 C1 122.3(8) . . ?
C4 C3 C2 119.5(9) . . ?
C3 C4 C5 121.0(9) . . ?
C4 C5 C6 118.7(9) . . ?
C1 C6 C5 122.9(9) . . ?
N2 C19 C24 121.0(7) . . ?
N2 C19 C20 121.7(7) . . ?
C24 C19 C20 117.2(7) . . ?
C23 C24 C19 119.7(8) . . ?
C23 C24 C28 120.8(8) . . ?
C19 C24 C28 119.5(7) . . ?
C22 C23 C24 122.7(8) . . ?
C23 C22 C21 118.6(8) . . ?
C22 C21 C20 121.3(8) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 C25 118.3(7) . . ?
C19 C20 C25 121.5(7) . . ?
C30 C28 C24 112.8(8) . . ?
C30 C28 C29 111.0(9) . . ?
C24 C28 C29 114.6(8) . . ?
C20 C25 C26 112.9(7) . . ?
C20 C25 C27 110.8(8) . . ?
C26 C25 C27 109.7(7) . . ?
N1 C7 C12 120.1(7) . . ?
N1 C7 C8 121.7(8) . . ?
C12 C7 C8 118.1(7) . . ?
C11 C12 C7 119.9(9) . . ?
C11 C12 C16 120.1(9) . . ?
C7 C12 C16 120.0(7) . . ?
C10 C11 C12 120.9(11) . . ?
C9 C10 C11 120.5(9) . . ?
C10 C9 C8 120.7(9) . . ?
C9 C8 C7 119.9(9) . . ?
C9 C8 C13 118.6(8) . . ?
C7 C8 C13 121.5(8) . . ?
C18 C16 C17 112.3(10) . . ?
C18 C16 C12 111.9(8) . . ?
C17 C16 C12 113.5(9) . . ?
C8 C13 C15 113.3(8) . . ?
C8 C13 C14 111.3(8) . . ?
C15 C13 C14 110.1(8) . . ?
C34 O1 C31 107.3(6) . . ?
C34 O1 Er1 130.6(5) . . ?
C31 O1 Er1 122.2(5) . . ?
C32 C31 O1 107.7(9) . . ?
C31 C32 C33 111.2(11) . . ?
C32 C33 C34 105.3(9) . . ?
O1 C34 C33 106.8(7) . . ?
O3 Li1 O4 107.5(10) . . ?
O3 Li1 O5 112.3(9) . . ?
O4 Li1 O5 113.9(8) . . ?
O3 Li1 O2 106.5(8) . . ?
O4 Li1 O2 110.0(9) . . ?
O5 Li1 O2 106.4(9) . . ?
C35 O2 C38 109.5(7) . . ?
C35 O2 Li1 124.4(7) . . ?
C38 O2 Li1 122.4(8) . . ?
O2 C35 C36 106.1(8) . . ?
C35 C36 C37 103.0(9) . . ?
C38 C37 C36 102.7(9) . . ?
O2 C38 C37 105.6(8) . . ?
C42 O3 C39 108.2(7) . . ?
C42 O3 Li1 125.6(8) . . ?
C39 O3 Li1 124.3(8) . . ?
O3 C39 C40 105.3(8) . . ?
C41 C40 C39 109.7(10) . . ?
C40 C41 C42 108.9(10) . . ?
O3 C42 C41 107.3(9) . . ?
C46 O4 C43 107.9(8) . . ?
C46 O4 Li1 129.6(8) . . ?
C43 O4 Li1 120.6(8) . . ?
O4 C43 C44 106.0(9) . . ?
C45 C44 C43 104.6(12) . . ?
C44 C45 C46 105.9(13) . . ?
O4 C46 C45 105.6(11) . . ?
C50 O5 C47 107.3(9) . . ?
C50 O5 Li1 131.9(9) . . ?
C47 O5 Li1 120.8(8) . . ?
O5 C47 C48 104.5(11) . . ?
C49 C48 C47 108.7(16) . . ?
C48 C49 C50 106(2) . . ?
O5 C50 C49 107.3(13) . . ?
C51 O6 C54 103.1(13) . . ?
O6 C51 C52 110.0(13) . . ?
C53 C52 C51 104.7(14) . . ?
C52 C53 C54 103.2(14) . . ?
O6 C54 C53 107.7(15) . . ?
C55 O7 C58 104.8(12) . . ?
O7 C55 C56 109.8(15) . . ?
C55 C56 C57 104.0(16) . . ?
C58 C57 C56 106.7(18) . . ?
C57 C58 O7 110.9(17) . . ?
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
Er1 N2 2.215(6) . ?
Er1 N1 2.232(6) . ?
Er1 O1 2.405(5) . ?
Er1 Cl1 2.586(2) . ?
Er1 B1 2.679(9) . ?
Er1 Cl2 2.699(2) . ?
Er1 Cl2 2.755(2) 3_757 ?
Cl2 Er1 2.755(2) 3_757 ?
N2 C19 1.396(9) . ?
N2 B1 1.448(10) . ?
B1 N1 1.435(10) . ?
B1 C1 1.583(11) . ?
N1 C7 1.399(9) . ?
C1 C6 1.394(11) . ?
C1 C2 1.401(10) . ?
C2 C3 1.394(11) . ?
C3 C4 1.370(13) . ?
C4 C5 1.370(13) . ?
C5 C6 1.402(12) . ?
C19 C24 1.411(10) . ?
C19 C20 1.426(10) . ?
C24 C23 1.379(11) . ?
C24 C28 1.513(11) . ?
C23 C22 1.366(12) . ?
C22 C21 1.377(12) . ?
C21 C20 1.384(11) . ?
C20 C25 1.524(11) . ?
C28 C30 1.480(13) . ?
C28 C29 1.520(13) . ?
C25 C26 1.527(12) . ?
C25 C27 1.527(12) . ?
C7 C12 1.413(11) . ?
C7 C8 1.427(11) . ?
C12 C11 1.384(11) . ?
C12 C16 1.530(12) . ?
C11 C10 1.375(14) . ?
C10 C9 1.370(15) . ?
C9 C8 1.384(12) . ?
C8 C13 1.522(12) . ?
C16 C18 1.479(14) . ?
C16 C17 1.506(13) . ?
C13 C15 1.536(12) . ?
C13 C14 1.544(12) . ?
O1 C34 1.445(10) . ?
O1 C31 1.459(10) . ?
C31 C32 1.366(15) . ?
C32 C33 1.432(15) . ?
C33 C34 1.485(13) . ?
Li1 O3 1.900(18) . ?
Li1 O4 1.92(2) . ?
Li1 O5 1.943(19) . ?
Li1 O2 1.946(18) . ?
O2 C35 1.434(11) . ?
O2 C38 1.439(10) . ?
C35 C36 1.486(13) . ?
C36 C37 1.511(14) . ?
C37 C38 1.486(14) . ?
O3 C42 1.421(11) . ?
O3 C39 1.427(11) . ?
C39 C40 1.477(14) . ?
C40 C41 1.340(14) . ?
C41 C42 1.450(14) . ?
O4 C46 1.423(12) . ?
O4 C43 1.449(11) . ?
C43 C44 1.480(15) . ?
C44 C45 1.425(19) . ?
C45 C46 1.453(18) . ?
O5 C50 1.408(14) . ?
O5 C47 1.435(11) . ?
C47 C48 1.525(16) . ?
C48 C49 1.35(2) . ?
C49 C50 1.48(3) . ?
O6 C51 1.346(16) . ?
O6 C54 1.392(17) . ?
C51 C52 1.50(2) . ?
C52 C53 1.411(19) . ?
C53 C54 1.50(2) . ?
O7 C55 1.359(15) . ?
O7 C58 1.406(15) . ?
C55 C56 1.40(2) . ?
C56 C57 1.46(2) . ?
C57 C58 1.34(2) . ?
