#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315066.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_4315066
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 Nd O7'
_chemical_formula_sum            'C58 H95 B Cl2 Li N2 Nd O7'
_chemical_formula_weight         1165.25
_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                 103.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.347(3)
_cell_length_b                   21.586(4)
_cell_length_c                   22.178(4)
_cell_measurement_reflns_used    86571
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.13
_cell_volume                     6225(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0365
_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            86571
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0433
_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)+(0.0292P)²+15.6903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                9039
_reflns_number_total             10965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_3.cif
_cod_data_source_block           Compound9c
_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               4315066
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
Nd1 Nd 0.955806(16) 0.079534(9) 0.936737(9) 0.03158(7) Uani 1 1 d . . .
Cl1 Cl 0.79909(11) 0.07690(6) 0.83591(5) 0.0639(3) Uani 1 1 d . . .
Cl2 Cl 1.12799(8) 0.02809(5) 1.01782(5) 0.0429(2) Uani 1 1 d . . .
N1 N 1.0104(2) 0.18168(14) 0.93538(14) 0.0313(7) Uani 1 1 d . . .
B1 B 0.9522(3) 0.2001(2) 0.97961(19) 0.0305(9) Uani 1 1 d . . .
N2 N 0.9039(2) 0.14811(14) 1.00326(14) 0.0300(7) Uani 1 1 d . . .
C1 C 0.9373(3) 0.26983(17) 0.99847(17) 0.0340(9) Uani 1 1 d . . .
C2 C 1.0112(4) 0.3154(2) 0.9982(2) 0.0460(10) Uani 1 1 d . . .
H2A H 1.0725 0.3046 0.9857 0.055 Uiso 1 1 calc R . .
C3 C 0.9977(4) 0.3761(2) 1.0156(2) 0.0557(12) Uani 1 1 d . . .
H3A H 1.0502 0.4058 1.0153 0.067 Uiso 1 1 calc R . .
C4 C 0.9103(4) 0.3937(2) 1.0330(2) 0.0554(12) Uani 1 1 d . . .
H4A H 0.9016 0.4353 1.0446 0.066 Uiso 1 1 calc R . .
C5 C 0.8350(4) 0.3506(2) 1.0335(2) 0.0496(11) Uani 1 1 d . . .
H5A H 0.7734 0.3625 1.0450 0.060 Uiso 1 1 calc R . .
C6 C 0.8489(3) 0.28959(19) 1.01719(19) 0.0398(9) Uani 1 1 d . . .
H6A H 0.7966 0.2602 1.0188 0.048 Uiso 1 1 calc R . .
C7 C 1.0561(3) 0.21787(17) 0.89686(18) 0.0359(9) Uani 1 1 d . . .
C8 C 1.1650(3) 0.2174(2) 0.9060(2) 0.0438(10) Uani 1 1 d . . .
C9 C 1.2114(4) 0.2500(3) 0.8657(3) 0.0645(14) Uani 1 1 d . . .
H9A H 1.2842 0.2500 0.8723 0.077 Uiso 1 1 calc R . .
C10 C 1.1533(5) 0.2824(3) 0.8160(3) 0.0777(18) Uani 1 1 d . . .
H10A H 1.1857 0.3042 0.7884 0.093 Uiso 1 1 calc R . .
C11 C 1.0482(5) 0.2825(2) 0.8073(2) 0.0659(15) Uani 1 1 d . . .
H11A H 1.0087 0.3046 0.7730 0.079 Uiso 1 1 calc R . .
C12 C 0.9973(4) 0.25171(19) 0.84635(19) 0.0446(10) Uani 1 1 d . . .
C13 C 1.2310(3) 0.1823(2) 0.9605(2) 0.0528(12) Uani 1 1 d . . .
H13A H 1.1862 0.1488 0.9712 0.063 Uiso 1 1 calc R . .
C14 C 1.3226(5) 0.1502(4) 0.9458(3) 0.100(2) Uani 1 1 d . . .
H14A H 1.3496 0.1197 0.9781 0.150 Uiso 1 1 calc R . .
H14B H 1.3760 0.1808 0.9438 0.150 Uiso 1 1 calc R . .
H14C H 1.3019 0.1291 0.9058 0.150 Uiso 1 1 calc R . .
C15 C 1.2610(7) 0.2214(4) 1.0162(3) 0.128(3) Uani 1 1 d . . .
H15A H 1.2948 0.1957 1.0514 0.192 Uiso 1 1 calc R . .
H15B H 1.1996 0.2407 1.0253 0.192 Uiso 1 1 calc R . .
H15C H 1.3086 0.2537 1.0090 0.192 Uiso 1 1 calc R . .
C16 C 0.8802(4) 0.2533(2) 0.8331(2) 0.0523(12) Uani 1 1 d . . .
H16A H 0.8578 0.2258 0.8639 0.063 Uiso 1 1 calc R . .
C17 C 0.8398(5) 0.3185(3) 0.8406(3) 0.0759(17) Uani 1 1 d . . .
H17A H 0.8675 0.3331 0.8829 0.114 Uiso 1 1 calc R . .
H17B H 0.7645 0.3176 0.8324 0.114 Uiso 1 1 calc R . .
H17C H 0.8615 0.3466 0.8112 0.114 Uiso 1 1 calc R . .
C18 C 0.8316(5) 0.2288(3) 0.7683(2) 0.0732(16) Uani 1 1 d . . .
H18A H 0.8569 0.1868 0.7638 0.110 Uiso 1 1 calc R . .
H18B H 0.8502 0.2560 0.7372 0.110 Uiso 1 1 calc R . .
H18C H 0.7566 0.2279 0.7625 0.110 Uiso 1 1 calc R . .
C19 C 0.8622(3) 0.14792(16) 1.05537(18) 0.0313(8) Uani 1 1 d . . .
C20 C 0.9222(3) 0.16207(19) 1.11495(18) 0.0374(9) Uani 1 1 d . . .
C21 C 0.8757(4) 0.1638(2) 1.1654(2) 0.0468(11) Uani 1 1 d . . .
H21A H 0.9162 0.1742 1.2051 0.056 Uiso 1 1 calc R . .
C22 C 0.7734(4) 0.1509(2) 1.1592(2) 0.0567(13) Uani 1 1 d . . .
H22A H 0.7426 0.1536 1.1938 0.068 Uiso 1 1 calc R . .
C23 C 0.7156(4) 0.1338(2) 1.1017(2) 0.0526(12) Uani 1 1 d . . .
H23A H 0.6451 0.1237 1.0976 0.063 Uiso 1 1 calc R . .
C24 C 0.7575(3) 0.13097(19) 1.0498(2) 0.0410(10) Uani 1 1 d . . .
C25 C 1.0366(3) 0.1738(2) 1.1263(2) 0.0510(12) Uani 1 1 d . . .
H25A H 1.0564 0.1711 1.0855 0.061 Uiso 1 1 calc R . .
C26 C 1.0978(4) 0.1247(3) 1.1687(3) 0.0808(18) Uani 1 1 d . . .
H26A H 1.0821 0.0837 1.1500 0.121 Uiso 1 1 calc R . .
H26B H 1.0791 0.1258 1.2090 0.121 Uiso 1 1 calc R . .
H26C H 1.1715 0.1331 1.1744 0.121 Uiso 1 1 calc R . .
C27 C 1.0662(4) 0.2386(3) 1.1528(2) 0.0708(15) Uani 1 1 d . . .
H27A H 1.0243 0.2697 1.1263 0.106 Uiso 1 1 calc R . .
H27B H 1.1391 0.2461 1.1542 0.106 Uiso 1 1 calc R . .
H27C H 1.0541 0.2413 1.1946 0.106 Uiso 1 1 calc R . .
C28 C 0.6923(3) 0.1119(2) 0.9874(2) 0.0518(12) Uani 1 1 d . . .
H28A H 0.7399 0.0913 0.9647 0.062 Uiso 1 1 calc R . .
C29 C 0.6481(5) 0.1670(3) 0.9492(3) 0.095(2) Uani 1 1 d . . .
H29A H 0.7041 0.1944 0.9439 0.142 Uiso 1 1 calc R . .
H29B H 0.6021 0.1896 0.9702 0.142 Uiso 1 1 calc R . .
H29C H 0.6094 0.1531 0.9085 0.142 Uiso 1 1 calc R . .
C30 C 0.6087(4) 0.0644(3) 0.9909(3) 0.0810(19) Uani 1 1 d . . .
H30A H 0.5749 0.0511 0.9490 0.122 Uiso 1 1 calc R . .
H30B H 0.5578 0.0833 1.0109 0.122 Uiso 1 1 calc R . .
H30C H 0.6399 0.0285 1.0150 0.122 Uiso 1 1 calc R . .
O1 O 1.0656(3) 0.05625(16) 0.85981(14) 0.0586(9) Uani 1 1 d . . .
C31 C 1.1426(5) 0.0097(3) 0.8625(3) 0.0756(17) Uani 1 1 d . . .
H31A H 1.1133 -0.0320 0.8658 0.091 Uiso 1 1 calc R . .
H31B H 1.2002 0.0164 0.8988 0.091 Uiso 1 1 calc R . .
C32 C 1.1788(5) 0.0154(3) 0.8041(3) 0.0836(19) Uani 1 1 d . . .
H32A H 1.2508 0.0303 0.8127 0.100 Uiso 1 1 calc R . .
H32B H 1.1750 -0.0251 0.7827 0.100 Uiso 1 1 calc R . .
C33 C 1.1108(8) 0.0598(4) 0.7666(4) 0.144(4) Uani 1 1 d . . .
H33A H 1.1519 0.0920 0.7514 0.173 Uiso 1 1 calc R . .
H33B H 1.0678 0.0386 0.7302 0.173 Uiso 1 1 calc R . .
C34 C 1.0495(6) 0.0867(3) 0.8002(2) 0.085(2) Uani 1 1 d . . .
H34A H 0.9766 0.0828 0.7781 0.103 Uiso 1 1 calc R . .
H34B H 1.0663 0.1313 0.8059 0.103 Uiso 1 1 calc R . .
Li1 Li 1.0263(7) 0.5075(4) 0.7973(4) 0.063(2) Uani 1 1 d . . .
O2 O 1.0775(3) 0.57894(16) 0.76139(15) 0.0617(9) Uani 1 1 d . . .
C35 C 1.0284(5) 0.6029(3) 0.7008(2) 0.0654(14) Uani 1 1 d . . .
H35A H 0.9545 0.5919 0.6903 0.079 Uiso 1 1 calc R . .
H35B H 1.0614 0.5858 0.6687 0.079 Uiso 1 1 calc R . .
C36 C 1.0420(5) 0.6716(3) 0.7055(3) 0.0778(17) Uani 1 1 d . . .
H36A H 0.9847 0.6914 0.7198 0.093 Uiso 1 1 calc R . .
H36B H 1.0464 0.6897 0.6652 0.093 Uiso 1 1 calc R . .
C37 C 1.1419(5) 0.6790(3) 0.7525(3) 0.0780(17) Uani 1 1 d . . .
H37A H 1.2014 0.6749 0.7330 0.094 Uiso 1 1 calc R . .
H37B H 1.1454 0.7197 0.7735 0.094 Uiso 1 1 calc R . .
C38 C 1.1396(5) 0.6273(3) 0.7968(3) 0.0706(15) Uani 1 1 d . . .
H38A H 1.2100 0.6120 0.8145 0.085 Uiso 1 1 calc R . .
H38B H 1.1087 0.6413 0.8311 0.085 Uiso 1 1 calc R . .
O3 O 0.9141(3) 0.53246(15) 0.83437(16) 0.0621(9) Uani 1 1 d . . .
C39 C 0.8684(4) 0.5932(2) 0.8226(2) 0.0604(13) Uani 1 1 d . . .
H39A H 0.8521 0.6022 0.7777 0.072 Uiso 1 1 calc R . .
H39B H 0.9164 0.6253 0.8441 0.072 Uiso 1 1 calc R . .
C40 C 0.7727(5) 0.5928(4) 0.8465(3) 0.090(2) Uani 1 1 d . . .
H40A H 0.7845 0.6119 0.8881 0.108 Uiso 1 1 calc R . .
H40B H 0.7165 0.6152 0.8182 0.108 Uiso 1 1 calc R . .
C41 C 0.7490(6) 0.5267(4) 0.8490(5) 0.127(3) Uani 1 1 d . . .
H41A H 0.7122 0.5185 0.8822 0.153 Uiso 1 1 calc R . .
H41B H 0.7054 0.5128 0.8091 0.153 Uiso 1 1 calc R . .
C42 C 0.8475(6) 0.4949(3) 0.8616(4) 0.098(2) Uani 1 1 d . . .
H42A H 0.8751 0.4908 0.9067 0.117 Uiso 1 1 calc R . .
H42B H 0.8401 0.4531 0.8428 0.117 Uiso 1 1 calc R . .
O4 O 1.1394(3) 0.47130(18) 0.85543(17) 0.0724(11) Uani 1 1 d . . .
C43 C 1.2457(6) 0.4765(5) 0.8608(5) 0.160(5) Uani 1 1 d . . .
H43A H 1.2637 0.5192 0.8509 0.192 Uiso 1 1 calc R . .
H43B H 1.2685 0.4476 0.8319 0.192 Uiso 1 1 calc R . .
C44 C 1.2945(6) 0.4613(6) 0.9244(5) 0.161(4) Uani 1 1 d . . .
H44A H 1.3614 0.4406 0.9265 0.193 Uiso 1 1 calc R . .
H44B H 1.3063 0.4992 0.9501 0.193 Uiso 1 1 calc R . .
C45 C 1.2264(6) 0.4212(5) 0.9450(4) 0.139(4) Uani 1 1 d . . .
H45A H 1.2235 0.4314 0.9882 0.167 Uiso 1 1 calc R . .
H45B H 1.2492 0.3777 0.9437 0.167 Uiso 1 1 calc R . .
C46 C 1.1226(5) 0.4300(3) 0.9025(3) 0.0790(17) Uani 1 1 d . . .
H46A H 1.0948 0.3899 0.8844 0.095 Uiso 1 1 calc R . .
H46B H 1.0736 0.4481 0.9251 0.095 Uiso 1 1 calc R . .
O5 O 0.9711(2) 0.45218(17) 0.73029(17) 0.0636(9) Uani 1 1 d . . .
C47 C 0.8642(4) 0.4435(3) 0.7026(3) 0.0723(16) Uani 1 1 d . . .
H47A H 0.8336 0.4132 0.7268 0.087 Uiso 1 1 calc R . .
H47B H 0.8267 0.4832 0.7015 0.087 Uiso 1 1 calc R . .
C48 C 0.8569(5) 0.4210(6) 0.6413(3) 0.167(5) Uani 1 1 d . . .
H48A H 0.8152 0.3827 0.6347 0.201 Uiso 1 1 calc R . .
H48B H 0.8226 0.4523 0.6109 0.201 Uiso 1 1 calc R . .
C49 C 0.9559(5) 0.4089(4) 0.6326(3) 0.111(3) Uani 1 1 d . . .
H49A H 0.9690 0.4337 0.5976 0.134 Uiso 1 1 calc R . .
H49B H 0.9627 0.3645 0.6231 0.134 Uiso 1 1 calc R . .
C50 C 1.0305(4) 0.4258(3) 0.6908(3) 0.0649(14) Uani 1 1 d . . .
H50A H 1.0677 0.3886 0.7102 0.078 Uiso 1 1 calc R . .
H50B H 1.0813 0.4561 0.6824 0.078 Uiso 1 1 calc R . .
O6 O 1.3879(3) 0.6344(2) 0.8976(3) 0.1036(16) Uani 1 1 d . . .
C51 C 1.4921(6) 0.6205(4) 0.9054(4) 0.117(3) Uani 1 1 d . . .
H51A H 1.5018 0.5790 0.8884 0.141 Uiso 1 1 calc R . .
H51B H 1.5278 0.6217 0.9496 0.141 Uiso 1 1 calc R . .
C52 C 1.5311(7) 0.6715(6) 0.8688(5) 0.156(4) Uani 1 1 d . . .
H52A H 1.6022 0.6839 0.8891 0.187 Uiso 1 1 calc R . .
H52B H 1.5293 0.6581 0.8259 0.187 Uiso 1 1 calc R . .
C53 C 1.4593(9) 0.7214(5) 0.8700(7) 0.190(6) Uani 1 1 d . . .
H53A H 1.4940 0.7553 0.8968 0.228 Uiso 1 1 calc R . .
H53B H 1.4339 0.7380 0.8277 0.228 Uiso 1 1 calc R . .
C54 C 1.3805(6) 0.6999(3) 0.8918(5) 0.117(3) Uani 1 1 d . . .
H54A H 1.3148 0.7114 0.8632 0.141 Uiso 1 1 calc R . .
H54B H 1.3817 0.7187 0.9326 0.141 Uiso 1 1 calc R . .
O7 O 0.9923(10) 0.8398(4) 0.6490(5) 0.246(5) Uani 1 1 d . . .
C55 C 0.9801(9) 0.9083(4) 0.6641(4) 0.138(3) Uani 1 1 d . . .
H55A H 0.9208 0.9132 0.6837 0.166 Uiso 1 1 calc R . .
H55B H 1.0426 0.9227 0.6939 0.166 Uiso 1 1 calc R . .
C56 C 0.9655(5) 0.9424(3) 0.6138(3) 0.0691(15) Uani 1 1 d . . .
H56A H 1.0321 0.9543 0.6046 0.083 Uiso 1 1 calc R . .
H56B H 0.9267 0.9804 0.6186 0.083 Uiso 1 1 calc R . .
C57 C 0.9116(8) 0.9065(5) 0.5688(4) 0.133(3) Uani 1 1 d . . .
H57A H 0.9211 0.9208 0.5281 0.160 Uiso 1 1 calc R . .
H57B H 0.8375 0.9088 0.5687 0.160 Uiso 1 1 calc R . .
C58 C 0.9494(10) 0.8403(4) 0.5804(4) 0.152(4) Uani 1 1 d . . .
H58A H 0.8923 0.8103 0.5683 0.182 Uiso 1 1 calc R . .
H58B H 1.0033 0.8307 0.5575 0.182 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'
Nd Nd -0.1943 3.0179 '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 Nd1 N1 62.56(10) . . ?
N2 Nd1 O1 149.36(11) . . ?
N1 Nd1 O1 87.07(11) . . ?
N2 Nd1 Cl1 104.82(8) . . ?
N1 Nd1 Cl1 101.31(8) . . ?
O1 Nd1 Cl1 84.02(9) . . ?
N2 Nd1 B1 31.48(11) . . ?
N1 Nd1 B1 31.18(12) . . ?
O1 Nd1 B1 118.25(12) . . ?
Cl1 Nd1 B1 103.53(9) . . ?
N2 Nd1 Cl2 99.48(8) . . ?
N1 Nd1 Cl2 99.77(8) . . ?
O1 Nd1 Cl2 80.73(8) . . ?
Cl1 Nd1 Cl2 153.20(4) . . ?
B1 Nd1 Cl2 103.08(9) . . ?
N2 Nd1 Cl2 95.65(8) . 3_757 ?
N1 Nd1 Cl2 157.54(8) . 3_757 ?
O1 Nd1 Cl2 114.03(8) . 3_757 ?
Cl1 Nd1 Cl2 89.04(4) . 3_757 ?
B1 Nd1 Cl2 127.09(9) . 3_757 ?
Cl2 Nd1 Cl2 77.38(3) . 3_757 ?
Nd1 Cl2 Nd1 102.62(3) . 3_757 ?
C7 N1 B1 129.8(3) . . ?
C7 N1 Nd1 136.1(2) . . ?
B1 N1 Nd1 92.0(2) . . ?
N1 B1 N2 112.6(3) . . ?
N1 B1 C1 124.2(3) . . ?
N2 B1 C1 123.1(3) . . ?
N1 B1 Nd1 56.83(19) . . ?
N2 B1 Nd1 56.03(18) . . ?
C1 B1 Nd1 173.1(3) . . ?
C19 N2 B1 126.6(3) . . ?
C19 N2 Nd1 139.8(2) . . ?
B1 N2 Nd1 92.5(2) . . ?
C2 C1 C6 115.5(4) . . ?
C2 C1 B1 122.4(4) . . ?
C6 C1 B1 122.1(4) . . ?
C3 C2 C1 121.9(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C1 122.4(4) . . ?
N1 C7 C12 122.1(4) . . ?
N1 C7 C8 118.9(4) . . ?
C12 C7 C8 118.9(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 C13 120.0(4) . . ?
C7 C8 C13 120.3(4) . . ?
C10 C9 C8 121.1(5) . . ?
C11 C10 C9 118.9(5) . . ?
C10 C11 C12 122.8(5) . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 C16 119.7(4) . . ?
C7 C12 C16 121.6(4) . . ?
C15 C13 C14 111.4(5) . . ?
C15 C13 C8 112.2(4) . . ?
C14 C13 C8 114.2(4) . . ?
C12 C16 C17 111.8(4) . . ?
C12 C16 C18 111.8(4) . . ?
C17 C16 C18 109.5(4) . . ?
N2 C19 C20 121.8(3) . . ?
N2 C19 C24 119.9(3) . . ?
C20 C19 C24 118.3(3) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 C25 118.5(4) . . ?
C19 C20 C25 121.9(3) . . ?
C22 C21 C20 121.8(4) . . ?
C21 C22 C23 118.9(4) . . ?
C22 C23 C24 122.0(4) . . ?
C23 C24 C19 119.2(4) . . ?
C23 C24 C28 120.9(4) . . ?
C19 C24 C28 119.9(4) . . ?
C20 C25 C26 111.5(4) . . ?
C20 C25 C27 112.3(4) . . ?
C26 C25 C27 110.0(4) . . ?
C29 C28 C24 111.7(4) . . ?
C29 C28 C30 111.2(5) . . ?
C24 C28 C30 114.2(4) . . ?
C31 O1 C34 108.3(4) . . ?
C31 O1 Nd1 129.0(3) . . ?
C34 O1 Nd1 122.4(3) . . ?
O1 C31 C32 106.1(4) . . ?
C33 C32 C31 105.7(5) . . ?
C34 C33 C32 110.2(6) . . ?
C33 C34 O1 109.0(5) . . ?
O4 Li1 O5 112.0(5) . . ?
O4 Li1 O2 107.7(5) . . ?
O5 Li1 O2 106.7(4) . . ?
O4 Li1 O3 113.2(4) . . ?
O5 Li1 O3 107.6(5) . . ?
O2 Li1 O3 109.4(5) . . ?
C38 O2 C35 109.2(4) . . ?
C38 O2 Li1 124.4(4) . . ?
C35 O2 Li1 122.6(4) . . ?
O2 C35 C36 105.5(4) . . ?
C35 C36 C37 103.2(5) . . ?
C38 C37 C36 103.3(5) . . ?
O2 C38 C37 106.0(4) . . ?
C42 O3 C39 108.2(4) . . ?
C42 O3 Li1 129.3(4) . . ?
C39 O3 Li1 120.7(4) . . ?
O3 C39 C40 107.0(5) . . ?
C41 C40 C39 103.3(6) . . ?
C42 C41 C40 105.9(6) . . ?
O3 C42 C41 105.8(6) . . ?
C43 O4 C46 108.1(5) . . ?
C43 O4 Li1 130.7(5) . . ?
C46 O4 Li1 121.1(4) . . ?
O4 C43 C44 106.7(7) . . ?
C45 C44 C43 106.0(8) . . ?
C44 C45 C46 106.9(7) . . ?
O4 C46 C45 105.3(5) . . ?
C50 O5 C47 108.8(4) . . ?
C50 O5 Li1 123.7(4) . . ?
C47 O5 Li1 125.8(4) . . ?
C48 C47 O5 107.5(5) . . ?
C49 C48 C47 109.3(6) . . ?
C48 C49 C50 107.6(6) . . ?
O5 C50 C49 105.9(4) . . ?
C51 O6 C54 105.7(6) . . ?
O6 C51 C52 103.3(7) . . ?
C53 C52 C51 102.8(7) . . ?
C54 C53 C52 109.1(9) . . ?
C53 C54 O6 109.5(8) . . ?
C58 O7 C55 100.3(7) . . ?
C56 C55 O7 110.9(8) . . ?
C55 C56 C57 105.2(7) . . ?
C56 C57 C58 108.5(8) . . ?
O7 C58 C57 102.4(7) . . ?
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
Nd1 N2 2.304(3) . ?
Nd1 N1 2.324(3) . ?
Nd1 O1 2.537(3) . ?
Nd1 Cl1 2.6958(15) . ?
Nd1 B1 2.775(4) . ?
Nd1 Cl2 2.8075(13) . ?
Nd1 Cl2 2.8588(11) 3_757 ?
Cl2 Nd1 2.8588(11) 3_757 ?
N1 C7 1.395(5) . ?
N1 B1 1.438(5) . ?
B1 N2 1.451(5) . ?
B1 C1 1.586(6) . ?
N2 C19 1.391(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.402(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.362(7) . ?
C4 C5 1.371(7) . ?
C5 C6 1.389(6) . ?
C7 C12 1.417(6) . ?
C7 C8 1.421(6) . ?
C8 C9 1.387(6) . ?
C8 C13 1.527(6) . ?
C9 C10 1.386(8) . ?
C10 C11 1.371(8) . ?
C11 C12 1.386(6) . ?
C12 C16 1.525(6) . ?
C13 C15 1.475(8) . ?
C13 C14 1.504(7) . ?
C16 C17 1.529(7) . ?
C16 C18 1.532(7) . ?
C19 C20 1.415(5) . ?
C19 C24 1.423(5) . ?
C20 C21 1.397(6) . ?
C20 C25 1.511(6) . ?
C21 C22 1.371(7) . ?
C22 C23 1.382(7) . ?
C23 C24 1.391(6) . ?
C24 C28 1.517(6) . ?
C25 C26 1.526(7) . ?
C25 C27 1.533(7) . ?
C28 C29 1.503(7) . ?
C28 C30 1.529(7) . ?
O1 C31 1.429(6) . ?
O1 C34 1.449(6) . ?
C31 C32 1.487(7) . ?
C32 C33 1.448(9) . ?
C33 C34 1.354(8) . ?
Li1 O4 1.917(10) . ?
Li1 O5 1.918(10) . ?
Li1 O2 1.930(9) . ?
Li1 O3 1.940(9) . ?
O2 C38 1.449(6) . ?
O2 C35 1.450(6) . ?
C35 C36 1.495(8) . ?
C36 C37 1.504(8) . ?
C37 C38 1.492(8) . ?
O3 C42 1.434(7) . ?
O3 C39 1.445(6) . ?
C39 C40 1.489(8) . ?
C40 C41 1.464(10) . ?
C41 C42 1.453(10) . ?
O4 C43 1.401(8) . ?
O4 C46 1.429(6) . ?
C43 C44 1.452(12) . ?
C44 C45 1.405(11) . ?
C45 C46 1.501(9) . ?
O5 C50 1.427(6) . ?
O5 C47 1.433(6) . ?
C47 C48 1.426(9) . ?
C48 C49 1.402(8) . ?
C49 C50 1.488(9) . ?
O6 C51 1.395(8) . ?
O6 C54 1.423(8) . ?
C51 C52 1.527(12) . ?
C52 C53 1.446(13) . ?
C53 C54 1.334(10) . ?
O7 C58 1.501(11) . ?
O7 C55 1.534(11) . ?
C55 C56 1.313(10) . ?
C56 C57 1.337(10) . ?
C57 C58 1.518(12) . ?
