#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315068.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_4315068
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 Ho Li N2 O7'
_chemical_formula_sum            'C58 H95 B Cl2 Ho Li N2 O7'
_chemical_formula_weight         1185.94
_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                   13.370(3)
_cell_length_b                   21.484(4)
_cell_length_c                   22.045(4)
_cell_measurement_reflns_used    57847
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.68
_cell_volume                     6172(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0375
_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            57847
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0445
_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)+(0.0422P)²+19.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                9091
_reflns_number_total             10805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023184_si_001_5.cif
_cod_data_source_block           Compound9e
_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               4315068
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
Ho1 Ho 0.954679(16) 0.078631(9) 0.940523(9) 0.03164(8) Uani 1 1 d . . .
Cl1 Cl 0.80011(11) 0.07629(7) 0.84532(6) 0.0576(4) Uani 1 1 d . . .
Cl2 Cl 1.11933(9) 0.03146(5) 1.02199(6) 0.0417(3) Uani 1 1 d . . .
N1 N 1.0077(3) 0.17733(16) 0.93615(16) 0.0326(8) Uani 1 1 d . . .
B1 B 0.9496(4) 0.1963(2) 0.9805(2) 0.0321(11) Uani 1 1 d . . .
N2 N 0.9026(3) 0.14460(16) 1.00480(16) 0.0299(8) Uani 1 1 d . . .
C1 C 0.9360(4) 0.2669(2) 0.9993(2) 0.0373(10) Uani 1 1 d . . .
C2 C 1.0099(4) 0.3124(2) 0.9988(3) 0.0486(12) Uani 1 1 d . . .
H2A H 1.0707 0.3013 0.9859 0.058 Uiso 1 1 calc R . .
C3 C 0.9978(5) 0.3733(3) 1.0164(3) 0.0601(15) Uani 1 1 d . . .
H3A H 1.0506 0.4028 1.0161 0.072 Uiso 1 1 calc R . .
C4 C 0.9106(5) 0.3912(3) 1.0343(3) 0.0607(16) Uani 1 1 d . . .
H4A H 0.9025 0.4330 1.0465 0.073 Uiso 1 1 calc R . .
C5 C 0.8343(5) 0.3479(3) 1.0343(3) 0.0569(15) Uani 1 1 d . . .
H5A H 0.7727 0.3600 1.0458 0.068 Uiso 1 1 calc R . .
C6 C 0.8474(4) 0.2864(2) 1.0176(2) 0.0428(11) Uani 1 1 d . . .
H6A H 0.7948 0.2570 1.0187 0.051 Uiso 1 1 calc R . .
C7 C 1.0527(4) 0.2142(2) 0.8968(2) 0.0398(11) Uani 1 1 d . . .
C8 C 0.9932(5) 0.2490(3) 0.8473(2) 0.0506(13) Uani 1 1 d . . .
C9 C 1.0428(6) 0.2807(3) 0.8076(3) 0.076(2) Uani 1 1 d . . .
H9A H 1.0027 0.3030 0.7735 0.091 Uiso 1 1 calc R . .
C10 C 1.1470(7) 0.2811(4) 0.8157(4) 0.089(2) Uani 1 1 d . . .
H10A H 1.1787 0.3039 0.7882 0.107 Uiso 1 1 calc R . .
C11 C 1.2058(5) 0.2475(3) 0.8646(3) 0.0700(18) Uani 1 1 d . . .
H11A H 1.2784 0.2474 0.8703 0.084 Uiso 1 1 calc R . .
C12 C 1.1609(4) 0.2140(3) 0.9055(3) 0.0507(13) Uani 1 1 d . . .
C13 C 0.8758(5) 0.2505(3) 0.8350(3) 0.0592(15) Uani 1 1 d . . .
H13A H 0.8543 0.2228 0.8662 0.071 Uiso 1 1 calc R . .
C14 C 0.8351(6) 0.3156(3) 0.8424(3) 0.081(2) Uani 1 1 d . . .
H14A H 0.8651 0.3312 0.8843 0.121 Uiso 1 1 calc R . .
H14B H 0.7602 0.3141 0.8363 0.121 Uiso 1 1 calc R . .
H14C H 0.8536 0.3435 0.8115 0.121 Uiso 1 1 calc R . .
C15 C 0.8272(6) 0.2255(3) 0.7701(3) 0.081(2) Uani 1 1 d . . .
H15A H 0.7526 0.2233 0.7650 0.121 Uiso 1 1 calc R . .
H15B H 0.8542 0.1838 0.7652 0.121 Uiso 1 1 calc R . .
H15C H 0.8437 0.2533 0.7385 0.121 Uiso 1 1 calc R . .
C16 C 1.2266(4) 0.1789(3) 0.9594(3) 0.0599(16) Uani 1 1 d . . .
H16A H 1.1833 0.1438 0.9686 0.072 Uiso 1 1 calc R . .
C17 C 1.3210(6) 0.1494(4) 0.9450(4) 0.099(3) Uani 1 1 d . . .
H17A H 1.3498 0.1193 0.9777 0.148 Uiso 1 1 calc R . .
H17B H 1.3720 0.1817 0.9432 0.148 Uiso 1 1 calc R . .
H17C H 1.3024 0.1280 0.9048 0.148 Uiso 1 1 calc R . .
C18 C 1.2520(8) 0.2168(4) 1.0167(3) 0.115(3) Uani 1 1 d . . .
H18A H 1.2872 0.1908 1.0515 0.172 Uiso 1 1 calc R . .
H18B H 1.1887 0.2335 1.0258 0.172 Uiso 1 1 calc R . .
H18C H 1.2969 0.2513 1.0108 0.172 Uiso 1 1 calc R . .
C19 C 0.8608(3) 0.1457(2) 1.0579(2) 0.0329(10) Uani 1 1 d . . .
C20 C 0.9216(4) 0.1608(2) 1.1171(2) 0.0392(11) Uani 1 1 d . . .
C21 C 0.8751(4) 0.1638(3) 1.1681(2) 0.0500(13) Uani 1 1 d . . .
H21A H 0.9156 0.1750 1.2077 0.060 Uiso 1 1 calc R . .
C22 C 0.7734(5) 0.1511(3) 1.1625(3) 0.0580(15) Uani 1 1 d . . .
H22A H 0.7431 0.1545 1.1975 0.070 Uiso 1 1 calc R . .
C23 C 0.7158(4) 0.1333(3) 1.1055(3) 0.0545(14) Uani 1 1 d . . .
H23A H 0.6456 0.1232 1.1019 0.065 Uiso 1 1 calc R . .
C24 C 0.7565(4) 0.1296(2) 1.0524(2) 0.0416(11) Uani 1 1 d . . .
C25 C 1.0360(4) 0.1724(3) 1.1281(2) 0.0500(13) Uani 1 1 d . . .
H25A H 1.0558 0.1688 1.0870 0.060 Uiso 1 1 calc R . .
C26 C 1.0961(5) 0.1234(4) 1.1713(3) 0.080(2) Uani 1 1 d . . .
H26A H 1.0801 0.0821 1.1530 0.119 Uiso 1 1 calc R . .
H26B H 1.0770 0.1253 1.2117 0.119 Uiso 1 1 calc R . .
H26C H 1.1697 0.1315 1.1771 0.119 Uiso 1 1 calc R . .
C27 C 1.0657(5) 0.2376(4) 1.1536(3) 0.0731(19) Uani 1 1 d . . .
H27A H 1.0219 0.2685 1.1276 0.110 Uiso 1 1 calc R . .
H27B H 1.1376 0.2456 1.1531 0.110 Uiso 1 1 calc R . .
H27C H 1.0564 0.2404 1.1963 0.110 Uiso 1 1 calc R . .
C28 C 0.6913(4) 0.1088(3) 0.9907(3) 0.0552(14) Uani 1 1 d . . .
H28A H 0.7389 0.0881 0.9679 0.066 Uiso 1 1 calc R . .
C29 C 0.6464(7) 0.1636(4) 0.9516(4) 0.113(3) Uani 1 1 d . . .
H29A H 0.7018 0.1915 0.9463 0.170 Uiso 1 1 calc R . .
H29B H 0.5996 0.1861 0.9723 0.170 Uiso 1 1 calc R . .
H29C H 0.6087 0.1490 0.9108 0.170 Uiso 1 1 calc R . .
C30 C 0.6091(5) 0.0613(4) 0.9946(4) 0.087(2) Uani 1 1 d . . .
H30A H 0.5760 0.0473 0.9526 0.131 Uiso 1 1 calc R . .
H30B H 0.5578 0.0803 1.0143 0.131 Uiso 1 1 calc R . .
H30C H 0.6405 0.0256 1.0194 0.131 Uiso 1 1 calc R . .
O1 O 1.0546(3) 0.05223(18) 0.86498(16) 0.0547(10) Uani 1 1 d . . .
C31 C 1.0347(6) 0.0797(4) 0.8031(3) 0.082(2) Uani 1 1 d . . .
H31A H 0.9701 0.0628 0.7774 0.099 Uiso 1 1 calc R . .
H31B H 1.0276 0.1254 0.8060 0.099 Uiso 1 1 calc R . .
C32 C 1.1146(9) 0.0656(6) 0.7770(5) 0.148(5) Uani 1 1 d . . .
H32A H 1.1575 0.1031 0.7767 0.178 Uiso 1 1 calc R . .
H32B H 1.0883 0.0522 0.7334 0.178 Uiso 1 1 calc R . .
C33 C 1.1766(6) 0.0163(4) 0.8116(3) 0.088(2) Uani 1 1 d . . .
H33A H 1.2502 0.0276 0.8209 0.105 Uiso 1 1 calc R . .
H33B H 1.1671 -0.0231 0.7877 0.105 Uiso 1 1 calc R . .
C34 C 1.1394(5) 0.0097(3) 0.8702(3) 0.0701(18) Uani 1 1 d . . .
H34A H 1.1167 -0.0336 0.8749 0.084 Uiso 1 1 calc R . .
H34B H 1.1946 0.0202 0.9067 0.084 Uiso 1 1 calc R . .
Li1 Li 0.4752(8) 0.0068(5) 0.7029(5) 0.062(3) Uani 1 1 d . . .
O2 O 0.4243(4) 0.0783(2) 0.73935(19) 0.0682(12) Uani 1 1 d . . .
C35 C 0.3610(6) 0.1267(3) 0.7051(3) 0.0757(19) Uani 1 1 d . . .
H35A H 0.2906 0.1111 0.6884 0.091 Uiso 1 1 calc R . .
H35B H 0.3899 0.1409 0.6698 0.091 Uiso 1 1 calc R . .
C36 C 0.3593(6) 0.1789(3) 0.7493(3) 0.080(2) Uani 1 1 d . . .
H36A H 0.3002 0.1753 0.7692 0.096 Uiso 1 1 calc R . .
H36B H 0.3565 0.2197 0.7281 0.096 Uiso 1 1 calc R . .
C37 C 0.4596(6) 0.1706(3) 0.7962(3) 0.080(2) Uani 1 1 d . . .
H37A H 0.5169 0.1902 0.7815 0.096 Uiso 1 1 calc R . .
H37B H 0.4560 0.1887 0.8369 0.096 Uiso 1 1 calc R . .
C38 C 0.4721(6) 0.1015(3) 0.8006(3) 0.0705(18) Uani 1 1 d . . .
H38A H 0.5457 0.0900 0.8117 0.085 Uiso 1 1 calc R . .
H38B H 0.4379 0.0842 0.8323 0.085 Uiso 1 1 calc R . .
O3 O 0.5859(3) 0.03217(19) 0.66484(19) 0.0642(11) Uani 1 1 d . . .
C39 C 0.6361(5) 0.0914(3) 0.6803(3) 0.0683(17) Uani 1 1 d . . .
H39A H 0.6544 0.0971 0.7260 0.082 Uiso 1 1 calc R . .
H39B H 0.5901 0.1258 0.6617 0.082 Uiso 1 1 calc R . .
C40 C 0.7298(7) 0.0911(5) 0.6550(4) 0.107(3) Uani 1 1 d . . .
H40A H 0.7176 0.1121 0.6141 0.129 Uiso 1 1 calc R . .
H40B H 0.7875 0.1118 0.6839 0.129 Uiso 1 1 calc R . .
C41 C 0.7504(8) 0.0251(6) 0.6492(7) 0.151(5) Uani 1 1 d . . .
H41A H 0.7932 0.0087 0.6885 0.181 Uiso 1 1 calc R . .
H41B H 0.7867 0.0179 0.6153 0.181 Uiso 1 1 calc R . .
C42 C 0.6486(7) -0.0054(4) 0.6349(4) 0.102(3) Uani 1 1 d . . .
H42A H 0.6203 -0.0069 0.5894 0.122 Uiso 1 1 calc R . .
H42B H 0.6534 -0.0484 0.6515 0.122 Uiso 1 1 calc R . .
O4 O 0.5310(3) -0.0489(2) 0.7689(2) 0.0660(11) Uani 1 1 d . . .
C43 C 0.4738(5) -0.0758(3) 0.8095(3) 0.0655(17) Uani 1 1 d . . .
H43A H 0.4365 -0.1132 0.7903 0.079 Uiso 1 1 calc R . .
H43B H 0.4234 -0.0456 0.8189 0.079 Uiso 1 1 calc R . .
C44 C 0.5491(6) -0.0925(6) 0.8666(4) 0.117(4) Uani 1 1 d . . .
H44A H 0.5371 -0.0676 0.9020 0.141 Uiso 1 1 calc R . .
H44B H 0.5422 -0.1371 0.8762 0.141 Uiso 1 1 calc R . .
C45 C 0.6458(6) -0.0810(7) 0.8574(4) 0.155(6) Uani 1 1 d . . .
H45A H 0.6866 -0.1198 0.8631 0.186 Uiso 1 1 calc R . .
H45B H 0.6810 -0.0501 0.8883 0.186 Uiso 1 1 calc R . .
C46 C 0.6384(5) -0.0573(4) 0.7953(3) 0.0722(18) Uani 1 1 d . . .
H46A H 0.6753 -0.0172 0.7967 0.087 Uiso 1 1 calc R . .
H46B H 0.6685 -0.0872 0.7702 0.087 Uiso 1 1 calc R . .
O5 O 0.3609(3) -0.0293(2) 0.6437(2) 0.0762(13) Uani 1 1 d . . .
C47 C 0.3760(6) -0.0703(4) 0.5962(4) 0.086(2) Uani 1 1 d . . .
H47A H 0.4049 -0.1104 0.6142 0.104 Uiso 1 1 calc R . .
H47B H 0.4235 -0.0518 0.5727 0.104 Uiso 1 1 calc R . .
C48 C 0.2725(8) -0.0800(6) 0.5548(5) 0.147(5) Uani 1 1 d . . .
H48A H 0.2746 -0.0709 0.5110 0.177 Uiso 1 1 calc R . .
H48B H 0.2503 -0.1237 0.5574 0.177 Uiso 1 1 calc R . .
C49 C 0.2057(8) -0.0404(9) 0.5742(7) 0.190(7) Uani 1 1 d . . .
H49A H 0.1391 -0.0613 0.5725 0.227 Uiso 1 1 calc R . .
H49B H 0.1936 -0.0029 0.5475 0.227 Uiso 1 1 calc R . .
C50 C 0.2544(7) -0.0234(6) 0.6386(7) 0.172(7) Uani 1 1 d . . .
H50A H 0.2367 0.0199 0.6475 0.206 Uiso 1 1 calc R . .
H50B H 0.2313 -0.0515 0.6683 0.206 Uiso 1 1 calc R . .
O6 O 1.1118(4) 0.1335(3) 0.6061(3) 0.111(2) Uani 1 1 d . . .
C51 C 1.1191(8) 0.1991(5) 0.6138(7) 0.150(5) Uani 1 1 d . . .
H51A H 1.1777 0.2094 0.6485 0.179 Uiso 1 1 calc R . .
H51B H 1.1315 0.2185 0.5754 0.179 Uiso 1 1 calc R . .
C52 C 1.0334(11) 0.2216(7) 0.6258(9) 0.203(8) Uani 1 1 d . . .
H52A H 1.0030 0.2528 0.5939 0.244 Uiso 1 1 calc R . .
H52B H 1.0483 0.2422 0.6670 0.244 Uiso 1 1 calc R . .
C53 C 0.9635(10) 0.1716(7) 0.6254(10) 0.236(10) Uani 1 1 d . . .
H53A H 0.8950 0.1820 0.5995 0.283 Uiso 1 1 calc R . .
H53B H 0.9564 0.1618 0.6681 0.283 Uiso 1 1 calc R . .
C54 C 1.0099(8) 0.1188(6) 0.5984(6) 0.130(4) Uani 1 1 d . . .
H54A H 1.0016 0.0796 0.6203 0.156 Uiso 1 1 calc R . .
H54B H 0.9774 0.1138 0.5537 0.156 Uiso 1 1 calc R . .
O7 O 0.9634(6) -0.0576(3) 0.6095(4) 0.127(2) Uani 1 1 d . . .
C55 C 0.9094(10) -0.0975(6) 0.5656(5) 0.146(4) Uani 1 1 d . . .
H55A H 0.9158 -0.0847 0.5235 0.175 Uiso 1 1 calc R . .
H55B H 0.8358 -0.0971 0.5668 0.175 Uiso 1 1 calc R . .
C56 C 0.9541(13) -0.1623(6) 0.5806(6) 0.174(6) Uani 1 1 d . . .
H56A H 0.9008 -0.1949 0.5696 0.209 Uiso 1 1 calc R . .
H56B H 1.0100 -0.1708 0.5589 0.209 Uiso 1 1 calc R . .
C57 C 0.9924(12) -0.1580(5) 0.6469(5) 0.157(5) Uani 1 1 d . . .
H57A H 1.0651 -0.1712 0.6587 0.189 Uiso 1 1 calc R . .
H57B H 0.9516 -0.1847 0.6690 0.189 Uiso 1 1 calc R . .
C58 C 0.9817(12) -0.0913(6) 0.6623(5) 0.153(5) Uani 1 1 d . . .
H58A H 0.9244 -0.0861 0.6836 0.184 Uiso 1 1 calc R . .
H58B H 1.0455 -0.0765 0.6907 0.184 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'
Ho Ho -0.2175 4.6783 '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 Ho1 N1 64.65(13) . . ?
N2 Ho1 O1 152.42(14) . . ?
N1 Ho1 O1 87.93(14) . . ?
N2 Ho1 Cl1 102.81(10) . . ?
N1 Ho1 Cl1 100.69(10) . . ?
O1 Ho1 Cl1 84.34(10) . . ?
N2 Ho1 B1 32.36(14) . . ?
N1 Ho1 B1 32.38(14) . . ?
O1 Ho1 B1 120.31(15) . . ?
Cl1 Ho1 B1 102.10(11) . . ?
N2 Ho1 Cl2 98.03(9) . . ?
N1 Ho1 Cl2 99.46(10) . . ?
O1 Ho1 Cl2 82.93(9) . . ?
Cl1 Ho1 Cl2 155.69(4) . . ?
B1 Ho1 Cl2 102.20(11) . . ?
N2 Ho1 Cl2 99.86(10) . 3_757 ?
N1 Ho1 Cl2 163.72(10) . 3_757 ?
O1 Ho1 Cl2 107.13(10) . 3_757 ?
Cl1 Ho1 Cl2 87.22(4) . 3_757 ?
B1 Ho1 Cl2 132.20(11) . 3_757 ?
Cl2 Ho1 Cl2 76.91(4) . 3_757 ?
Ho1 Cl2 Ho1 103.09(4) . 3_757 ?
C7 N1 B1 129.1(4) . . ?
C7 N1 Ho1 137.9(3) . . ?
B1 N1 Ho1 90.9(3) . . ?
N2 B1 N1 112.4(4) . . ?
N2 B1 C1 123.7(4) . . ?
N1 B1 C1 123.9(4) . . ?
N2 B1 Ho1 55.9(2) . . ?
N1 B1 Ho1 56.7(2) . . ?
C1 B1 Ho1 174.3(3) . . ?
C19 N2 B1 125.8(4) . . ?
C19 N2 Ho1 141.4(3) . . ?
B1 N2 Ho1 91.8(3) . . ?
C2 C1 C6 116.1(4) . . ?
C2 C1 B1 123.0(4) . . ?
C6 C1 B1 120.9(4) . . ?
C3 C2 C1 122.3(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 119.2(5) . . ?
C4 C5 C6 120.2(5) . . ?
C5 C6 C1 121.7(5) . . ?
N1 C7 C8 122.0(5) . . ?
N1 C7 C12 118.7(4) . . ?
C8 C7 C12 119.2(4) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 C13 119.6(5) . . ?
C7 C8 C13 121.7(5) . . ?
C10 C9 C8 122.6(6) . . ?
C9 C10 C11 119.0(6) . . ?
C10 C11 C12 121.4(6) . . ?
C11 C12 C7 119.1(5) . . ?
C11 C12 C16 120.5(5) . . ?
C7 C12 C16 120.3(4) . . ?
C14 C13 C8 112.1(5) . . ?
C14 C13 C15 109.6(5) . . ?
C8 C13 C15 111.3(5) . . ?
C18 C16 C17 111.6(6) . . ?
C18 C16 C12 112.3(6) . . ?
C17 C16 C12 114.3(6) . . ?
N2 C19 C20 121.2(4) . . ?
N2 C19 C24 119.5(4) . . ?
C20 C19 C24 119.2(4) . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 C25 118.5(4) . . ?
C19 C20 C25 122.5(4) . . ?
C22 C21 C20 122.0(5) . . ?
C21 C22 C23 118.7(5) . . ?
C22 C23 C24 122.6(5) . . ?
C23 C24 C19 118.3(5) . . ?
C23 C24 C28 121.0(5) . . ?
C19 C24 C28 120.7(4) . . ?
C20 C25 C26 111.0(5) . . ?
C20 C25 C27 112.3(5) . . ?
C26 C25 C27 110.2(5) . . ?
C29 C28 C24 111.1(5) . . ?
C29 C28 C30 111.1(6) . . ?
C24 C28 C30 115.3(5) . . ?
C34 O1 C31 107.9(4) . . ?
C34 O1 Ho1 129.7(3) . . ?
C31 O1 Ho1 122.4(3) . . ?
C32 C31 O1 108.1(6) . . ?
C31 C32 C33 110.5(7) . . ?
C32 C33 C34 105.2(6) . . ?
O1 C34 C33 106.2(5) . . ?
O4 Li1 O2 107.3(5) . . ?
O4 Li1 O5 112.3(6) . . ?
O2 Li1 O5 107.5(6) . . ?
O4 Li1 O3 107.5(6) . . ?
O2 Li1 O3 109.3(6) . . ?
O5 Li1 O3 112.7(5) . . ?
C35 O2 C38 109.0(5) . . ?
C35 O2 Li1 125.2(5) . . ?
C38 O2 Li1 122.7(5) . . ?
O2 C35 C36 107.0(5) . . ?
C35 C36 C37 102.6(6) . . ?
C38 C37 C36 103.4(6) . . ?
O2 C38 C37 105.2(5) . . ?
C42 O3 C39 108.6(5) . . ?
C42 O3 Li1 128.7(5) . . ?
C39 O3 Li1 120.4(5) . . ?
O3 C39 C40 107.1(6) . . ?
C41 C40 C39 103.3(7) . . ?
C40 C41 C42 105.5(8) . . ?
O3 C42 C41 104.9(7) . . ?
C43 O4 C46 108.9(5) . . ?
C43 O4 Li1 124.2(5) . . ?
C46 O4 Li1 125.1(5) . . ?
O4 C43 C44 106.0(5) . . ?
C45 C44 C43 108.5(7) . . ?
C44 C45 C46 109.6(7) . . ?
O4 C46 C45 106.3(5) . . ?
C50 O5 C47 107.7(6) . . ?
C50 O5 Li1 130.5(6) . . ?
C47 O5 Li1 121.7(5) . . ?
O5 C47 C48 105.9(7) . . ?
C49 C48 C47 107.6(8) . . ?
C48 C49 C50 106.1(10) . . ?
O5 C50 C49 106.0(8) . . ?
C54 O6 C51 106.5(8) . . ?
C52 C51 O6 110.3(11) . . ?
C51 C52 C53 108.7(13) . . ?
C52 C53 C54 104.3(10) . . ?
O6 C54 C53 105.5(9) . . ?
C58 O7 C55 103.9(9) . . ?
O7 C55 C56 107.3(10) . . ?
C57 C56 C55 101.3(9) . . ?
C56 C57 C58 105.2(9) . . ?
O7 C58 C57 109.2(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
Ho1 N2 2.223(3) . ?
Ho1 N1 2.245(4) . ?
Ho1 O1 2.424(3) . ?
Ho1 Cl1 2.5961(16) . ?
Ho1 B1 2.684(5) . ?
Ho1 Cl2 2.7078(14) . ?
Ho1 Cl2 2.7608(13) 3_757 ?
Cl2 Ho1 2.7608(13) 3_757 ?
N1 C7 1.405(6) . ?
N1 B1 1.438(6) . ?
B1 N2 1.437(6) . ?
B1 C1 1.593(7) . ?
N2 C19 1.406(5) . ?
C1 C2 1.392(7) . ?
C1 C6 1.399(7) . ?
C2 C3 1.384(8) . ?
C3 C4 1.368(9) . ?
C4 C5 1.381(8) . ?
C5 C6 1.392(7) . ?
C7 C8 1.413(7) . ?
C7 C12 1.416(7) . ?
C8 C9 1.388(8) . ?
C8 C13 1.532(8) . ?
C9 C10 1.364(10) . ?
C10 C11 1.386(10) . ?
C11 C12 1.392(7) . ?
C12 C16 1.512(8) . ?
C13 C14 1.524(8) . ?
C13 C15 1.531(8) . ?
C16 C18 1.476(10) . ?
C16 C17 1.508(9) . ?
C19 C20 1.413(6) . ?
C19 C24 1.414(6) . ?
C20 C21 1.402(7) . ?
C20 C25 1.515(7) . ?
C21 C22 1.365(8) . ?
C22 C23 1.375(8) . ?
C23 C24 1.399(7) . ?
C24 C28 1.510(7) . ?
C25 C26 1.523(8) . ?
C25 C27 1.527(9) . ?
C28 C29 1.502(10) . ?
C28 C30 1.516(9) . ?
O1 C34 1.440(7) . ?
O1 C31 1.454(7) . ?
C31 C32 1.356(10) . ?
C32 C33 1.452(11) . ?
C33 C34 1.490(8) . ?
Li1 O4 1.902(12) . ?
Li1 O2 1.927(11) . ?
Li1 O5 1.935(12) . ?
Li1 O3 1.936(11) . ?
O2 C35 1.444(8) . ?
O2 C38 1.446(7) . ?
C35 C36 1.490(9) . ?
C36 C37 1.509(10) . ?
C37 C38 1.495(9) . ?
O3 C42 1.427(8) . ?
O3 C39 1.443(7) . ?
C39 C40 1.480(10) . ?
C40 C41 1.455(14) . ?
C41 C42 1.480(13) . ?
O4 C43 1.425(7) . ?
O4 C46 1.435(7) . ?
C43 C44 1.469(10) . ?
C44 C45 1.375(10) . ?
C45 C46 1.443(10) . ?
O5 C50 1.409(9) . ?
O5 C47 1.418(8) . ?
C47 C48 1.492(12) . ?
C48 C49 1.369(15) . ?
C49 C50 1.470(16) . ?
O6 C54 1.371(10) . ?
O6 C51 1.422(11) . ?
C51 C52 1.323(14) . ?
C52 C53 1.422(17) . ?
C53 C54 1.482(17) . ?
O7 C58 1.346(11) . ?
O7 C55 1.373(12) . ?
C55 C56 1.522(16) . ?
C56 C57 1.440(14) . ?
C57 C58 1.488(15) . ?
