#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315065.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_4315065
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 Pr'
_chemical_formula_sum            'C58 H95 B Cl2 Li N2 O7 Pr'
_chemical_formula_weight         1161.92
_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                   13.320(3)
_cell_length_b                   21.595(4)
_cell_length_c                   22.190(4)
_cell_measurement_reflns_used    77592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.75
_cell_volume                     6218(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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0531
_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            77592
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+26.4773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                8392
_reflns_number_total             10951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_2.cif
_cod_data_source_block           Compound9b
_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               4315065
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
Pr1 Pr 0.95553(2) 0.079621(14) 0.936122(13) 0.03559(10) Uani 1 1 d . . .
Cl1 Cl 0.79837(15) 0.07676(9) 0.83429(8) 0.0709(5) Uani 1 1 d . . .
Cl2 Cl 1.12949(11) 0.02771(7) 1.01744(7) 0.0469(4) Uani 1 1 d . . .
N1 N 1.0104(3) 0.1822(2) 0.93502(19) 0.0342(10) Uani 1 1 d . . .
B1 B 0.9518(5) 0.2000(3) 0.9787(3) 0.0334(14) Uani 1 1 d . . .
N2 N 0.9039(3) 0.1489(2) 1.00282(19) 0.0348(10) Uani 1 1 d . . .
C1 C 0.9371(4) 0.2704(2) 0.9983(2) 0.0387(13) Uani 1 1 d . . .
C2 C 1.0115(5) 0.3153(3) 0.9977(3) 0.0502(15) Uani 1 1 d . . .
H2A H 1.0727 0.3044 0.9851 0.060 Uiso 1 1 calc R . .
C3 C 0.9978(6) 0.3766(3) 1.0153(3) 0.0629(19) Uani 1 1 d . . .
H3A H 1.0503 0.4064 1.0155 0.075 Uiso 1 1 calc R . .
C4 C 0.9091(6) 0.3936(3) 1.0324(3) 0.0641(19) Uani 1 1 d . . .
H4A H 0.8995 0.4352 1.0436 0.077 Uiso 1 1 calc R . .
C5 C 0.8344(5) 0.3506(3) 1.0332(3) 0.0538(16) Uani 1 1 d . . .
H5A H 0.7728 0.3622 1.0451 0.065 Uiso 1 1 calc R . .
C6 C 0.8489(5) 0.2903(3) 1.0168(3) 0.0454(14) Uani 1 1 d . . .
H6A H 0.7965 0.2608 1.0181 0.054 Uiso 1 1 calc R . .
C7 C 1.0567(4) 0.2179(2) 0.8963(2) 0.0381(13) Uani 1 1 d . . .
C8 C 0.9976(5) 0.2517(3) 0.8460(3) 0.0486(15) Uani 1 1 d . . .
C9 C 1.0479(7) 0.2828(3) 0.8065(3) 0.070(2) Uani 1 1 d . . .
H9A H 1.0083 0.3046 0.7721 0.084 Uiso 1 1 calc R . .
C10 C 1.1540(7) 0.2826(4) 0.8160(4) 0.081(2) Uani 1 1 d . . .
H10A H 1.1868 0.3047 0.7888 0.098 Uiso 1 1 calc R . .
C11 C 1.2125(6) 0.2498(3) 0.8656(3) 0.067(2) Uani 1 1 d . . .
H11A H 1.2854 0.2491 0.8717 0.081 Uiso 1 1 calc R . .
C12 C 1.1660(5) 0.2182(3) 0.9064(3) 0.0479(15) Uani 1 1 d . . .
C13 C 0.8810(5) 0.2533(3) 0.8324(3) 0.0568(17) Uani 1 1 d . . .
H13A H 0.8583 0.2258 0.8632 0.068 Uiso 1 1 calc R . .
C14 C 0.8409(6) 0.3188(4) 0.8399(4) 0.080(2) Uani 1 1 d . . .
H14A H 0.8705 0.3338 0.8818 0.120 Uiso 1 1 calc R . .
H14B H 0.7656 0.3178 0.8329 0.120 Uiso 1 1 calc R . .
H14C H 0.8611 0.3464 0.8097 0.120 Uiso 1 1 calc R . .
C15 C 0.8321(6) 0.2289(4) 0.7678(3) 0.078(2) Uani 1 1 d . . .
H15A H 0.8568 0.1868 0.7632 0.117 Uiso 1 1 calc R . .
H15B H 0.8512 0.2559 0.7366 0.117 Uiso 1 1 calc R . .
H15C H 0.7570 0.2285 0.7619 0.117 Uiso 1 1 calc R . .
C16 C 1.2315(5) 0.1826(3) 0.9603(3) 0.0607(18) Uani 1 1 d . . .
H16A H 1.1861 0.1497 0.9714 0.073 Uiso 1 1 calc R . .
C17 C 1.2626(9) 0.2223(5) 1.0156(4) 0.134(5) Uani 1 1 d . . .
H17A H 1.2961 0.1969 1.0511 0.201 Uiso 1 1 calc R . .
H17B H 1.2015 0.2423 1.0245 0.201 Uiso 1 1 calc R . .
H17C H 1.3108 0.2541 1.0079 0.201 Uiso 1 1 calc R . .
C18 C 1.3226(7) 0.1499(5) 0.9459(4) 0.104(3) Uani 1 1 d . . .
H18A H 1.3520 0.1216 0.9798 0.157 Uiso 1 1 calc R . .
H18B H 1.3747 0.1804 0.9411 0.157 Uiso 1 1 calc R . .
H18C H 1.3006 0.1263 0.9075 0.157 Uiso 1 1 calc R . .
C19 C 0.8614(4) 0.1486(2) 1.0551(2) 0.0356(12) Uani 1 1 d . . .
C20 C 0.9227(4) 0.1625(3) 1.1147(3) 0.0406(13) Uani 1 1 d . . .
C21 C 0.8751(5) 0.1641(3) 1.1646(3) 0.0531(16) Uani 1 1 d . . .
H21A H 0.9154 0.1748 1.2042 0.064 Uiso 1 1 calc R . .
C22 C 0.7735(6) 0.1509(3) 1.1590(3) 0.0634(19) Uani 1 1 d . . .
H22A H 0.7431 0.1532 1.1938 0.076 Uiso 1 1 calc R . .
C23 C 0.7159(5) 0.1342(3) 1.1016(3) 0.0580(18) Uani 1 1 d . . .
H23A H 0.6454 0.1238 1.0976 0.070 Uiso 1 1 calc R . .
C24 C 0.7572(4) 0.1319(3) 1.0491(3) 0.0412(13) Uani 1 1 d . . .
C25 C 1.0375(5) 0.1744(3) 1.1260(3) 0.0556(17) Uani 1 1 d . . .
H25A H 1.0570 0.1716 1.0852 0.067 Uiso 1 1 calc R . .
C26 C 1.0673(6) 0.2388(4) 1.1521(3) 0.076(2) Uani 1 1 d . . .
H26A H 1.0240 0.2698 1.1263 0.115 Uiso 1 1 calc R . .
H26B H 1.1399 0.2467 1.1522 0.115 Uiso 1 1 calc R . .
H26C H 1.0574 0.2413 1.1944 0.115 Uiso 1 1 calc R . .
C27 C 1.0990(6) 0.1245(4) 1.1683(4) 0.089(3) Uani 1 1 d . . .
H27A H 1.0812 0.0835 1.1500 0.133 Uiso 1 1 calc R . .
H27B H 1.0821 0.1263 1.2090 0.133 Uiso 1 1 calc R . .
H27C H 1.1729 0.1319 1.1728 0.133 Uiso 1 1 calc R . .
C28 C 0.6917(5) 0.1123(3) 0.9873(3) 0.0534(16) Uani 1 1 d . . .
H28A H 0.7396 0.0917 0.9647 0.064 Uiso 1 1 calc R . .
C29 C 0.6477(7) 0.1673(4) 0.9487(4) 0.099(3) Uani 1 1 d . . .
H29A H 0.7038 0.1949 0.9439 0.149 Uiso 1 1 calc R . .
H29B H 0.6007 0.1897 0.9691 0.149 Uiso 1 1 calc R . .
H29C H 0.6100 0.1532 0.9078 0.149 Uiso 1 1 calc R . .
C30 C 0.6083(5) 0.0651(4) 0.9901(4) 0.083(3) Uani 1 1 d . . .
H30A H 0.5740 0.0526 0.9480 0.124 Uiso 1 1 calc R . .
H30B H 0.5577 0.0835 1.0107 0.124 Uiso 1 1 calc R . .
H30C H 0.6395 0.0287 1.0134 0.124 Uiso 1 1 calc R . .
O1 O 1.0666(4) 0.0564(2) 0.8593(2) 0.0648(13) Uani 1 1 d . . .
C31 C 1.0502(7) 0.0868(4) 0.7998(3) 0.090(3) Uani 1 1 d . . .
H31A H 0.9769 0.0835 0.7781 0.108 Uiso 1 1 calc R . .
H31B H 1.0683 0.1312 0.8054 0.108 Uiso 1 1 calc R . .
C32 C 1.1111(10) 0.0586(6) 0.7660(5) 0.147(5) Uani 1 1 d . . .
H32A H 1.1518 0.0903 0.7498 0.176 Uiso 1 1 calc R . .
H32B H 1.0671 0.0369 0.7303 0.176 Uiso 1 1 calc R . .
C33 C 1.1804(7) 0.0145(4) 0.8037(4) 0.089(3) Uani 1 1 d . . .
H33A H 1.2523 0.0298 0.8126 0.107 Uiso 1 1 calc R . .
H33B H 1.1774 -0.0261 0.7826 0.107 Uiso 1 1 calc R . .
C34 C 1.1427(7) 0.0092(4) 0.8613(4) 0.082(3) Uani 1 1 d . . .
H34A H 1.1121 -0.0322 0.8640 0.099 Uiso 1 1 calc R . .
H34B H 1.2003 0.0150 0.8978 0.099 Uiso 1 1 calc R . .
Li1 Li 1.0244(10) 0.5074(6) 0.7971(6) 0.069(3) Uani 1 1 d . . .
O2 O 1.0771(4) 0.5793(2) 0.7614(2) 0.0673(13) Uani 1 1 d . . .
C35 C 1.0281(6) 0.6031(4) 0.7007(3) 0.074(2) Uani 1 1 d . . .
H35A H 0.9540 0.5921 0.6899 0.088 Uiso 1 1 calc R . .
H35B H 1.0615 0.5862 0.6687 0.088 Uiso 1 1 calc R . .
C36 C 1.0416(7) 0.6717(4) 0.7057(4) 0.084(2) Uani 1 1 d . . .
H36A H 0.9844 0.6913 0.7205 0.101 Uiso 1 1 calc R . .
H36B H 1.0453 0.6901 0.6654 0.101 Uiso 1 1 calc R . .
C37 C 1.1432(7) 0.6791(4) 0.7528(4) 0.083(2) Uani 1 1 d . . .
H37A H 1.2025 0.6747 0.7331 0.100 Uiso 1 1 calc R . .
H37B H 1.1473 0.7198 0.7737 0.100 Uiso 1 1 calc R . .
C38 C 1.1402(6) 0.6274(4) 0.7971(3) 0.075(2) Uani 1 1 d . . .
H38A H 1.2106 0.6117 0.8147 0.090 Uiso 1 1 calc R . .
H38B H 1.1095 0.6415 0.8314 0.090 Uiso 1 1 calc R . .
O3 O 0.9132(4) 0.5324(2) 0.8343(2) 0.0703(14) Uani 1 1 d . . .
C39 C 0.8684(6) 0.5928(3) 0.8233(3) 0.068(2) Uani 1 1 d . . .
H39A H 0.8526 0.6024 0.7786 0.082 Uiso 1 1 calc R . .
H39B H 0.9166 0.6245 0.8454 0.082 Uiso 1 1 calc R . .
C40 C 0.7732(7) 0.5919(5) 0.8466(4) 0.098(3) Uani 1 1 d . . .
H40A H 0.7845 0.6114 0.8880 0.118 Uiso 1 1 calc R . .
H40B H 0.7169 0.6141 0.8180 0.118 Uiso 1 1 calc R . .
C41 C 0.7496(9) 0.5267(6) 0.8497(6) 0.134(4) Uani 1 1 d . . .
H41A H 0.7142 0.5188 0.8837 0.161 Uiso 1 1 calc R . .
H41B H 0.7043 0.5128 0.8103 0.161 Uiso 1 1 calc R . .
C42 C 0.8467(9) 0.4946(4) 0.8608(5) 0.108(3) Uani 1 1 d . . .
H42A H 0.8750 0.4893 0.9057 0.129 Uiso 1 1 calc R . .
H42B H 0.8384 0.4533 0.8410 0.129 Uiso 1 1 calc R . .
O4 O 1.1398(4) 0.4713(3) 0.8556(2) 0.0796(15) Uani 1 1 d . . .
C43 C 1.2462(8) 0.4768(7) 0.8618(7) 0.170(7) Uani 1 1 d . . .
H43A H 1.2642 0.5196 0.8523 0.204 Uiso 1 1 calc R . .
H43B H 1.2699 0.4482 0.8331 0.204 Uiso 1 1 calc R . .
C44 C 1.2938(9) 0.4613(7) 0.9253(7) 0.165(6) Uani 1 1 d . . .
H44A H 1.3613 0.4411 0.9278 0.198 Uiso 1 1 calc R . .
H44B H 1.3046 0.4991 0.9512 0.198 Uiso 1 1 calc R . .
C45 C 1.2277(8) 0.4216(7) 0.9452(5) 0.144(5) Uani 1 1 d . . .
H45A H 1.2243 0.4315 0.9882 0.172 Uiso 1 1 calc R . .
H45B H 1.2513 0.3783 0.9437 0.172 Uiso 1 1 calc R . .
C46 C 1.1242(7) 0.4300(4) 0.9025(4) 0.088(3) Uani 1 1 d . . .
H46A H 1.0971 0.3899 0.8842 0.106 Uiso 1 1 calc R . .
H46B H 1.0747 0.4477 0.9250 0.106 Uiso 1 1 calc R . .
O5 O 0.9713(4) 0.4524(2) 0.7302(2) 0.0705(14) Uani 1 1 d . . .
C47 C 0.8652(6) 0.4433(4) 0.7025(4) 0.079(2) Uani 1 1 d . . .
H47A H 0.8268 0.4827 0.7020 0.095 Uiso 1 1 calc R . .
H47B H 0.8350 0.4123 0.7261 0.095 Uiso 1 1 calc R . .
C48 C 0.8594(7) 0.4221(8) 0.6412(4) 0.178(7) Uani 1 1 d . . .
H48A H 0.8155 0.3847 0.6332 0.213 Uiso 1 1 calc R . .
H48B H 0.8274 0.4545 0.6113 0.213 Uiso 1 1 calc R . .
C49 C 0.9559(7) 0.4086(6) 0.6328(5) 0.115(4) Uani 1 1 d . . .
H49A H 0.9697 0.4322 0.5973 0.138 Uiso 1 1 calc R . .
H49B H 0.9616 0.3639 0.6245 0.138 Uiso 1 1 calc R . .
C50 C 1.0304(5) 0.4262(4) 0.6904(4) 0.070(2) Uani 1 1 d . . .
H50A H 1.0686 0.3894 0.7099 0.084 Uiso 1 1 calc R . .
H50B H 1.0804 0.4568 0.6815 0.084 Uiso 1 1 calc R . .
O6 O 1.5329(7) 0.4419(4) 0.8849(4) 0.135(3) Uani 1 1 d . . .
C51 C 1.5884(11) 0.4047(7) 0.9315(6) 0.156(5) Uani 1 1 d . . .
H51A H 1.5780 0.4183 0.9722 0.187 Uiso 1 1 calc R . .
H51B H 1.6629 0.4068 0.9321 0.187 Uiso 1 1 calc R . .
C52 C 1.5490(14) 0.3401(6) 0.9177(6) 0.168(6) Uani 1 1 d . . .
H52A H 1.6052 0.3094 0.9296 0.201 Uiso 1 1 calc R . .
H52B H 1.4939 0.3304 0.9396 0.201 Uiso 1 1 calc R . .
C53 C 1.5090(12) 0.3409(5) 0.8510(6) 0.150(5) Uani 1 1 d . . .
H53A H 1.4359 0.3279 0.8402 0.179 Uiso 1 1 calc R . .
H53B H 1.5494 0.3130 0.8300 0.179 Uiso 1 1 calc R . .
C54 C 1.5199(13) 0.4053(6) 0.8334(5) 0.159(6) Uani 1 1 d . . .
H54A H 1.5801 0.4095 0.8144 0.191 Uiso 1 1 calc R . .
H54B H 1.4576 0.4185 0.8026 0.191 Uiso 1 1 calc R . .
O7 O 1.3890(5) 0.6345(3) 0.8985(3) 0.112(2) Uani 1 1 d . . .
C55 C 1.3805(9) 0.7001(5) 0.8925(6) 0.130(4) Uani 1 1 d . . .
H55A H 1.3137 0.7112 0.8648 0.156 Uiso 1 1 calc R . .
H55B H 1.3830 0.7190 0.9335 0.156 Uiso 1 1 calc R . .
C56 C 1.4570(12) 0.7219(7) 0.8696(9) 0.195(8) Uani 1 1 d . . .
H56A H 1.4915 0.7565 0.8955 0.234 Uiso 1 1 calc R . .
H56B H 1.4301 0.7376 0.8271 0.234 Uiso 1 1 calc R . .
C57 C 1.5307(10) 0.6716(8) 0.8689(7) 0.168(6) Uani 1 1 d . . .
H57A H 1.6018 0.6845 0.8887 0.201 Uiso 1 1 calc R . .
H57B H 1.5288 0.6578 0.8261 0.201 Uiso 1 1 calc R . .
C58 C 1.4931(8) 0.6207(6) 0.9060(5) 0.127(4) Uani 1 1 d . . .
H58A H 1.5030 0.5792 0.8893 0.153 Uiso 1 1 calc R . .
H58B H 1.5294 0.6224 0.9501 0.153 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'
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'
Pr Pr -0.2180 2.8214 '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'
B B 0.0013 0.0007 '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 Pr1 N1 62.11(15) . . ?
N2 Pr1 O1 148.90(16) . . ?
N1 Pr1 O1 87.09(15) . . ?
N2 Pr1 Cl1 105.21(12) . . ?
N1 Pr1 Cl1 101.38(11) . . ?
O1 Pr1 Cl1 83.89(12) . . ?
N2 Pr1 B1 31.22(16) . . ?
N1 Pr1 B1 30.99(16) . . ?
O1 Pr1 B1 118.09(17) . . ?
Cl1 Pr1 B1 103.64(13) . . ?
N2 Pr1 Cl2 99.62(11) . . ?
N1 Pr1 Cl2 99.77(11) . . ?
O1 Pr1 Cl2 80.38(11) . . ?
Cl1 Pr1 Cl2 152.86(6) . . ?
B1 Pr1 Cl2 103.26(13) . . ?
N2 Pr1 Cl2 95.40(11) . 3_757 ?
N1 Pr1 Cl2 156.85(11) . 3_757 ?
O1 Pr1 Cl2 114.67(11) . 3_757 ?
Cl1 Pr1 Cl2 89.30(5) . 3_757 ?
B1 Pr1 Cl2 126.60(13) . 3_757 ?
Cl2 Pr1 Cl2 77.51(5) . 3_757 ?
Pr1 Cl2 Pr1 102.49(5) . 3_757 ?
C7 N1 B1 130.9(5) . . ?
C7 N1 Pr1 135.4(3) . . ?
B1 N1 Pr1 91.6(3) . . ?
N1 B1 N2 113.9(5) . . ?
N1 B1 C1 123.8(5) . . ?
N2 B1 C1 122.3(5) . . ?
N1 B1 Pr1 57.5(3) . . ?
N2 B1 Pr1 56.7(3) . . ?
C1 B1 Pr1 173.6(4) . . ?
C19 N2 B1 127.5(4) . . ?
C19 N2 Pr1 139.4(3) . . ?
B1 N2 Pr1 92.1(3) . . ?
C2 C1 C6 115.9(5) . . ?
C2 C1 B1 121.9(5) . . ?
C6 C1 B1 122.2(5) . . ?
C1 C2 C3 121.3(6) . . ?
C4 C3 C2 120.2(6) . . ?
C5 C4 C3 120.0(6) . . ?
C4 C5 C6 119.5(6) . . ?
C5 C6 C1 123.1(6) . . ?
N1 C7 C8 121.7(5) . . ?
N1 C7 C12 119.0(5) . . ?
C8 C7 C12 119.3(5) . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 C13 118.8(6) . . ?
C7 C8 C13 122.1(5) . . ?
C10 C9 C8 121.6(7) . . ?
C9 C10 C11 119.6(7) . . ?
C12 C11 C10 120.9(7) . . ?
C11 C12 C7 119.5(6) . . ?
C11 C12 C16 120.0(6) . . ?
C7 C12 C16 120.5(5) . . ?
C8 C13 C15 112.4(6) . . ?
C8 C13 C14 111.4(6) . . ?
C15 C13 C14 109.4(6) . . ?
C17 C16 C18 111.2(7) . . ?
C17 C16 C12 111.3(6) . . ?
C18 C16 C12 114.8(6) . . ?
N2 C19 C24 119.7(5) . . ?
N2 C19 C20 121.0(5) . . ?
C24 C19 C20 119.3(5) . . ?
C21 C20 C19 118.3(5) . . ?
C21 C20 C25 119.2(5) . . ?
C19 C20 C25 122.5(5) . . ?
C22 C21 C20 123.0(6) . . ?
C21 C22 C23 118.3(6) . . ?
C22 C23 C24 122.6(6) . . ?
C23 C24 C19 118.4(6) . . ?
C23 C24 C28 120.9(6) . . ?
C19 C24 C28 120.8(5) . . ?
C20 C25 C26 112.6(6) . . ?
C20 C25 C27 111.3(6) . . ?
C26 C25 C27 110.5(6) . . ?
C29 C28 C24 111.5(6) . . ?
C29 C28 C30 111.0(6) . . ?
C24 C28 C30 115.3(6) . . ?
C34 O1 C31 108.1(5) . . ?
C34 O1 Pr1 129.4(4) . . ?
C31 O1 Pr1 122.1(4) . . ?
C32 C31 O1 108.3(7) . . ?
C31 C32 C33 110.7(8) . . ?
C32 C33 C34 104.7(7) . . ?
O1 C34 C33 107.1(6) . . ?
O5 Li1 O3 108.7(7) . . ?
O5 Li1 O4 111.6(7) . . ?
O3 Li1 O4 113.3(6) . . ?
O5 Li1 O2 106.6(6) . . ?
O3 Li1 O2 109.5(7) . . ?
O4 Li1 O2 106.8(7) . . ?
C38 O2 C35 109.7(5) . . ?
C38 O2 Li1 124.5(6) . . ?
C35 O2 Li1 122.1(6) . . ?
O2 C35 C36 105.1(6) . . ?
C35 C36 C37 103.3(7) . . ?
C38 C37 C36 102.8(7) . . ?
O2 C38 C37 105.9(6) . . ?
C42 O3 C39 108.5(6) . . ?
C42 O3 Li1 128.7(6) . . ?
C39 O3 Li1 120.9(6) . . ?
O3 C39 C40 106.8(6) . . ?
C41 C40 C39 104.0(8) . . ?
C42 C41 C40 106.3(9) . . ?
O3 C42 C41 105.8(8) . . ?
C43 O4 C46 107.1(7) . . ?
C43 O4 Li1 131.7(7) . . ?
C46 O4 Li1 121.2(6) . . ?
O4 C43 C44 106.7(9) . . ?
C45 C44 C43 106.6(10) . . ?
C44 C45 C46 106.7(9) . . ?
O4 C46 C45 105.9(7) . . ?
C47 O5 C50 108.1(6) . . ?
C47 O5 Li1 125.4(6) . . ?
C50 O5 Li1 124.7(6) . . ?
O5 C47 C48 107.0(7) . . ?
C49 C48 C47 110.3(8) . . ?
C48 C49 C50 107.2(8) . . ?
O5 C50 C49 106.3(6) . . ?
C54 O6 C51 103.5(10) . . ?
O6 C51 C52 106.6(11) . . ?
C53 C52 C51 103.2(10) . . ?
C52 C53 C54 104.3(10) . . ?
O6 C54 C53 109.2(10) . . ?
C58 O7 C55 106.3(9) . . ?
C56 C55 O7 109.7(11) . . ?
C55 C56 C57 108.4(13) . . ?
C56 C57 C58 103.0(10) . . ?
O7 C58 C57 102.7(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
Pr1 N2 2.316(4) . ?
Pr1 N1 2.335(4) . ?
Pr1 O1 2.546(4) . ?
Pr1 Cl1 2.7125(19) . ?
Pr1 B1 2.769(6) . ?
Pr1 Cl2 2.8276(17) . ?
Pr1 Cl2 2.8711(15) 3_757 ?
Cl2 Pr1 2.8711(15) 3_757 ?
N1 C7 1.396(7) . ?
N1 B1 1.427(7) . ?
B1 N2 1.436(7) . ?
B1 C1 1.606(8) . ?
N2 C19 1.400(7) . ?
C1 C2 1.389(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.404(9) . ?
C3 C4 1.370(10) . ?
C4 C5 1.363(9) . ?
C5 C6 1.379(8) . ?
C7 C8 1.415(8) . ?
C7 C12 1.422(8) . ?
C8 C9 1.391(9) . ?
C8 C13 1.514(9) . ?
C9 C10 1.381(11) . ?
C10 C11 1.391(10) . ?
C11 C12 1.387(8) . ?
C12 C16 1.520(9) . ?
C13 C15 1.529(9) . ?
C13 C14 1.534(9) . ?
C16 C17 1.477(11) . ?
C16 C18 1.499(10) . ?
C19 C24 1.411(8) . ?
C19 C20 1.422(7) . ?
C20 C21 1.395(8) . ?
C20 C25 1.514(8) . ?
C21 C22 1.360(9) . ?
C22 C23 1.378(10) . ?
C23 C24 1.398(8) . ?
C24 C28 1.510(8) . ?
C25 C26 1.525(9) . ?
C25 C27 1.537(10) . ?
C28 C29 1.504(10) . ?
C28 C30 1.520(9) . ?
O1 C34 1.433(8) . ?
O1 C31 1.445(8) . ?
C31 C32 1.366(11) . ?
C32 C33 1.454(11) . ?
C33 C34 1.478(10) . ?
Li1 O5 1.908(14) . ?
Li1 O3 1.928(13) . ?
Li1 O4 1.938(14) . ?
Li1 O2 1.944(13) . ?
O2 C38 1.453(8) . ?
O2 C35 1.453(8) . ?
C35 C36 1.493(10) . ?
C36 C37 1.520(11) . ?
C37 C38 1.495(10) . ?
O3 C42 1.425(9) . ?
O3 C39 1.431(8) . ?
C39 C40 1.473(11) . ?
C40 C41 1.448(14) . ?
C41 C42 1.439(13) . ?
O4 C43 1.397(10) . ?
O4 C46 1.420(8) . ?
C43 C44 1.449(16) . ?
C44 C45 1.370(14) . ?
C45 C46 1.497(12) . ?
O5 C47 1.421(8) . ?
O5 C50 1.426(8) . ?
C47 C48 1.422(11) . ?
C48 C49 1.371(11) . ?
C49 C50 1.480(11) . ?
O6 C54 1.369(12) . ?
O6 C51 1.383(12) . ?
C51 C52 1.498(16) . ?
C52 C53 1.456(15) . ?
C53 C54 1.460(15) . ?
O7 C58 1.392(11) . ?
O7 C55 1.426(11) . ?
C55 C56 1.324(14) . ?
C56 C57 1.467(17) . ?
C57 C58 1.525(17) . ?
