#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004443
loop_
_publ_author_name
'Zhang, H.'
'Wang, Y.'
'Maguire, J. A.'
'Hosmane, N. S.'
_publ_section_title
;
 A Dinuclear Holmium(III) `Carbons Apart' Carborane Cluster,
 [C₃₄H₉₂B₈Cl₄Ho₂Li₂N₆Si₄].C₁₀H₈
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              8
_journal_page_last               11
_journal_paper_doi               10.1107/S0108270195010110
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ho2 Li2 Cl4 (C8 H22 B4 Si2)2 (C6 H16 N2)3], C10 H8'
_chemical_formula_structural
'[C~34~H~92~N~6~B~8~Li~2~Cl~4~Si~4~Ho~2~][C~10~H~8~]'
_chemical_formula_sum            'C44 H100 B8 Cl4 Ho2 Li2 N6 Si4'
_chemical_formula_weight         1397.68
_chemical_name_common            'Holmium carbons apart carborane cluster'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.93(2)
_cell_angle_beta                 90.46(2)
_cell_angle_gamma                114.00(2)
_cell_formula_units_Z            2
_cell_length_a                   11.996(3)
_cell_length_b                   13.048(3)
_cell_length_c                   25.017(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3522.9(18)
_computing_cell_refinement       'R3m/V diffractometer control software'
_computing_data_collection       'R3m/V diffractometer control software'
_computing_data_reduction        'R3m/V diffractometer control software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'Nicolet R3m/V diffractometer'
_diffrn_measurement_method       'ω/2θ scan'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6937
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0775P)²+2.5509P] where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_obs         0.1042
_reflns_number_observed          5258
_reflns_number_total             6544
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sz1042.cif
_cod_data_source_block           ywhobsp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0775P)^2^+2.5509P] where P =
(F~o~^2^+2F~c~^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~^2^)+(0.0775P)^2^+2.5509P] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3523(2)
_cod_database_code               2004443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ho1 1 .21043(3) .48815(3) .26534(2) .0304(2) Uani d . Ho
Ho2 1 .34957(4) .30389(4) .17414(2) .0437(2) Uani d . Ho
Cl1 1 .2659(2) .6522(2) .35002(10) .0527(7) Uani d . Cl
Cl2 1 -.0105(2) .4889(2) .26550(9) .0430(6) Uani d . Cl
Cl3 1 .4558(3) .3269(3) .08232(11) .0785(9) Uani d . Cl
Cl4 1 .1714(3) .1377(2) .10263(11) .0676(8) Uani d . Cl
Si1 1 -.0841(2) .1749(2) .27099(12) .0481(7) Uani d . Si
Si2 1 .3853(3) .4332(3) .39956(11) .0575(8) Uani d . Si
Si3 1 .0812(3) .5420(3) .11878(12) .0581(8) Uani d . Si
Si4 1 .5455(3) .7682(3) .24861(14) .0681(9) Uani d . Si
C12 1 .0770(7) .2767(6) .2846(3) .032(2) Uani d . C
B13 1 .1400(10) .3514(9) .3408(4) .041(3) Uani d . B
C14 1 .2782(7) .3850(7) .3374(3) .037(2) Uani d . C
B15 1 .3079(9) .3407(8) .2806(4) .036(3) Uani d . B
B16 1 .1740(9) .2685(8) .2454(4) .034(3) Uani d . B
B17 1 .1907(10) .2462(9) .3124(5) .043(3) Uani d . B
H17 1 .1855 .1682 .3267 .080 Uiso d . H
C22 1 .2012(8) .5469(7) .1667(4) .041(2) Uani d . C
B23 1 .2839(10) .6577(9) .2060(5) .047(3) Uani d . B
C24 1 .4008(8) .6438(8) .2234(4) .049(3) Uani d . C
B25 1 .3905(10) .5211(9) .1974(4) .042(3) Uani d . B
B26 1 .2606(9) .4577(9) .1601(4) .037(3) Uani d . B
B27 1 .3537(10) .6013(11) .1556(5) .051(3) Uani d . B
H27 1 .4002 .6367 .1203 .080 Uiso d . H
C31 1 -.0928(11) .0324(9) .2787(6) .104(5) Uani d . C
H31A 1 -0.1762(11) -.0227(9) .2718(6) .155 Uiso calc R H
H31B 1 -.0635(11) .0354(9) .3150(6) .155 Uiso calc R H
H31C 1 -.0432(11) .0111(9) .2533(6) .155 Uiso calc R H
C32 1 -0.1857(9) .2144(10) .3174(4) .071(3) Uani d . C
H32A 1 -0.2686(9) .1590(10) .3088(4) .107 Uiso calc R H
H32B 1 -0.1805(9) .2881(10) .3131(4) .107 Uiso calc R H
H32C 1 -0.1605(9) .2167(10) .3542(4) .107 Uiso calc R H
C33 1 -0.1375(9) .1672(10) .1995(4) .075(3) Uani d . C
H33A 1 -0.2217(9) .1140(10) .1925(4) .112 Uiso calc R H
H33B 1 -.0886(9) .1425(10) .1750(4) .112 Uiso calc R H
H33C 1 -0.1298(9) .2411(10) .1943(4) .112 Uiso calc R H
C34 1 .5201(11) .5662(12) .3970(6) .105(5) Uani d . C
H34A 1 .4940(11) .6254(12) .3932(6) .158 Uiso calc R H
H34B 1 .5644(11) .5548(12) .3665(6) .158 Uiso calc R H
H34C 1 .5721(11) .5877(12) .4298(6) .158 Uiso calc R H
C35 1 .4416(13) .3228(12) .4068(6) .108(5) Uani d . C
H35A 1 .3733(13) .2520(12) .4083(6) .161 Uiso calc R H
H35B 1 .4942(13) .3460(12) .4396(6) .161 Uiso calc R H
H35C 1 .4865(13) .3132(12) .3762(6) .161 Uiso calc R H
C36 1 .3043(13) .4538(14) .4611(5) .115(5) Uani d . C
H36A 1 .2338(13) .3846(14) .4627(5) .172 Uiso calc R H
H36B 1 .2788(13) .5141(14) .4593(5) .172 Uiso calc R H
H36C 1 .3586(13) .4733(14) .4931(5) .172 Uiso calc R H
C37 1 -.0426(10) .3974(10) .1028(4) .080(4) Uani d . C
H37A 1 -0.1039(10) .3971(10) .0778(4) .120 Uiso calc R H
H37B 1 -.0787(10) .3749(10) .1356(4) .120 Uiso calc R H
H37C 1 -.0097(10) .3450(10) .0868(4) .120 Uiso calc R H
C38 1 .0115(11) .6407(11) .1476(5) .085(4) Uani d . C
H38A 1 -.0506(11) .6365(11) .1218(5) .127 Uiso calc R H
H38B 1 .0736(11) .7172(11) .1552(5) .127 Uiso calc R H
H38C 1 -.0244(11) .6191(11) .1805(5) .127 Uiso calc R H
C39 1 .1501(12) .5903(13) .0563(5) .103(5) Uani d . C
H39A 1 .0877(12) .5879(13) .0312(5) .154 Uiso calc R H
H39B 1 .1868(12) .5412(13) .0400(5) .154 Uiso calc R H
H39C 1 .2116(12) .6670(13) .0652(5) .154 Uiso calc R H
C40 1 .6712(14) .7508(18) .2087(9) .198(11) Uani d . C
H40A 1 .6799(14) .6838(18) .2153(9) .297 Uiso calc R H
H40B 1 .7468(14) .8163(18) .2197(9) .297 Uiso calc R H
H40C 1 .6510(14) .7434(18) .1707(9) .297 Uiso calc R H
C41 1 .6015(16) .7774(18) .3149(7) .193(11) Uani d . C
H41A 1 .5998(16) .7050(18) .3194(7) .289 Uiso calc R H
H41B 1 .5513(16) .7978(18) .3403(7) .289 Uiso calc R H
H41C 1 .6842(16) .8343(18) .3213(7) .289 Uiso calc R H
C42 1 .5413(19) .8898(14) .2326(15) .38(3) Uani d . C
H42A 1 .5093(19) .8754(14) .1956(15) .566 Uiso calc R H
H42B 1 .6226(19) .9494(14) .2372(15) .566 Uiso calc R H
H42C 1 .4898(19) .9128(14) .2562(15) .566 Uiso calc R H
H13 1 .0888 .3641 .3810 .080 Uiso d . H
H15 1 .4008 .3535 .2666 .080 Uiso d . H
H16 1 .1548 .2072 .2069 .080 Uiso d . H
H23 1 .2644 .7359 .2194 .080 Uiso d . H
H25 1 .4608 .4987 .2183 .080 Uiso d . H
H26 1 .2328 .3638 .1413 .080 Uiso d . H
Li1 1 .0645(16) .6348(15) .3434(7) .060(5) Uani d . Li
Li2 1 .282(2) .1956(19) .0301(8) .086(6) Uani d . Li
N51 1 .5931(8) .3714(9) .2074(4) .070(3) Uani d . N
N52 1 .3897(10) .1321(8) .1900(4) .077(3) Uani d . N
C53 1 .6097(13) .2650(14) .2033(6) .102(5) Uani d . C
H53A 1 .6853(13) .2804(14) .2239(6) .153 Uiso calc R H
H53B 1 .6175(13) .2389(14) .1657(6) .153 Uiso calc R H
C54 1 .5072(13) .1725(12) .2237(5) .089(4) Uani d . C
H54A 1 .5291(13) .1088(12) .2243(5) .134 Uiso calc R H
H54B 1 .4961(13) .2001(12) .2606(5) .134 Uiso calc R H
C55 1 .6806(10) .4449(13) .1728(5) .106(5) Uani d . C
H55A 1 .6711(10) .5149(13) .1749(5) .159 Uiso calc R H
H55B 1 .6643(10) .4060(13) .1358(5) .159 Uiso calc R H
H55C 1 .7629(10) .4610(13) .1853(5) .159 Uiso calc R H
C56 1 .6295(9) .4308(10) .2639(5) .075(3) Uani d . C
H56A 1 .6198(9) .5011(10) .2682(5) .112 Uiso calc R H
H56B 1 .7135(9) .4465(10) .2727(5) .112 Uiso calc R H
H56C 1 .5787(9) .3835(10) .2878(5) .112 Uiso calc R H
C57 1 .3971(14) .0628(12) .1372(5) .105(5) Uani d . C
H57A 1 .4605(14) .1103(12) .1175(5) .157 Uiso calc R H
H57B 1 .3202(14) .0330(12) .1159(5) .157 Uiso calc R H
H57C 1 .4155(14) .0009(12) .1444(5) .157 Uiso calc R H
C58 1 .2908(13) .0541(10) .2182(6) .092(4) Uani d . C
H58A 1 .2144(13) .0274(10) .1969(6) .138 Uiso calc R H
H58B 1 .2856(13) .0940(10) .2530(6) .138 Uiso calc R H
H58C 1 .3084(13) -.0096(10) .2229(6) .138 Uiso calc R H
N61 1 -.0316(9) .6108(8) .4107(4) .066(3) Uani d . N
N62 1 .0411(10) .7798(8) .3400(4) .078(3) Uani d . N
C63 1 -.0842(17) .6933(15) .4129(7) .133(6) Uani d . C
H63A 1 -0.1659(17) .6551(15) .3947(7) .199 Uiso calc R H
H63B 1 -.0926(17) .7182(15) .4506(7) .199 Uiso calc R H
C64 1 -.0198(16) .7907(13) .3899(8) .127(6) Uani d . C
H64A 1 .0421(16) .8457(13) .4173(8) .190 Uiso calc R H
H64B 1 -.0767(16) .8235(13) .3827(8) .190 Uiso calc R H
C65 1 .0512(13) .6392(13) .4595(5) .109(5) Uani d . C
H65A 1 .0862(13) .5846(13) .4582(5) .164 Uiso calc R H
H65B 1 .0062(13) .6377(13) .4911(5) .164 Uiso calc R H
H65C 1 .1153(13) .7140(13) .4611(5) .164 Uiso calc R H
C66 1 -0.1303(13) .4956(12) .4074(6) .115(5) Uani d . C
H66A 1 -.0953(13) .4410(12) .4059(6) .172 Uiso calc R H
H66B 1 -0.1837(13) .4777(12) .3752(6) .172 Uiso calc R H
H66C 1 -0.1762(13) .4931(12) .4388(6) .172 Uiso calc R H
C67 1 .1528(16) .8810(11) .3446(8) .148(7) Uani d . C
H67A 1 .2026(16) .8870(11) .3762(8) .222 Uiso calc R H
H67B 1 .1342(16) .9465(11) .3479(8) .222 Uiso calc R H
H67C 1 .1963(16) .8771(11) .3129(8) .222 Uiso calc R H
C68 1 -.0412(19) .7621(14) .2937(7) .167(9) Uani d . C
H68A 1 -0.1134(19) .6933(14) .2933(7) .250 Uiso calc R H
H68B 1 -.0015(19) .7560(14) .2609(7) .250 Uiso calc R H
H68C 1 -.0636(19) .8254(14) .2960(7) .250 Uiso calc R H
N71 1 .2190(13) .2569(15) -.0279(5) .113(4) Uani d . N
N72 1 .2959(17) .0757(14) -.0316(6) .134(5) Uani d . N
C73 1 .203(2) .175(3) -.0749(7) .195(12) Uani d . C
H73A 1 .116(2) .134(3) -.0835(7) .292 Uiso calc R H
H73B 1 .235(2) .218(3) -0.1040(7) .292 Uiso calc R H
C74 1 .246(4) .099(3) -.0791(9) .228(15) Uani d . C
H74A 1 .310(4) .119(3) -0.1039(9) .342 Uiso calc R H
H74B 1 .181(4) .028(3) -.0966(9) .342 Uiso calc R H
C75 1 .299(2) .374(2) -.0319(9) .202(11) Uani d . C
H75A 1 .304(2) .423(2) .0017(9) .302 Uiso calc R H
H75B 1 .266(2) .397(2) -.0607(9) .302 Uiso calc R H
H75C 1 .379(2) .379(2) -.0395(9) .302 Uiso calc R H
C76 1 .0989(19) .248(2) -.0145(7) .211(13) Uani d . C
H76A 1 .1065(19) .303(2) .0173(7) .316 Uiso calc R H
H76B 1 .0503(19) .173(2) -.0077(7) .316 Uiso calc R H
H76C 1 .0600(19) .263(2) -.0443(7) .316 Uiso calc R H
C77 1 .422(2) .094(2) -.0365(9) .220(13) Uani d . C
H77A 1 .469(2) .172(2) -.0407(9) .330 Uiso calc R H
H77B 1 .427(2) .044(2) -.0676(9) .330 Uiso calc R H
H77C 1 .453(2) .080(2) -.0044(9) .330 Uiso calc R H
C78 1 .227(3) -.0369(19) -.0254(9) .252(17) Uani d . C
H78A 1 .143(3) -.0491(19) -.0222(9) .378 Uiso calc R H
H78B 1 .258(3) -.0516(19) .0066(9) .378 Uiso calc R H
H78C 1 .232(3) -.0875(19) -.0565(9) .378 Uiso calc R H
C81 1 .4691(14) -.0456(4) .4804(2) .159(9) Uani d D C
C82 1 .4734(17) -.0334(12) .4275(2) .232(18) Uani d D C
H82 1 .4335(17) -.0964(12) .4004(2) .348 Uiso calc R H
C83 1 .536(2) .0707(17) .4140(5) .41(4) Uani d D C
H83 1 .537(2) .0795(17) .3778(5) .610 Uiso calc R H
C84 1 .5973(19) .1619(12) .4533(7) .246(18) Uani d D C
H84 1 .6429(19) .2327(12) .4440(7) .369 Uiso calc R H
C85 1 .5922(15) .1499(5) .5062(6) .165(10) Uani d D C
H85 1 .6311(15) .2138(5) .5336(6) .248 Uiso d R H
C91 1 1.0276(4) .0384(8) .4836(4) .115(7) Uani d D C
C92 1 .9590(11) .0694(11) .4516(5) .193(13) Uani d D C
H92 1 .9970(11) .1244(11) .4303(5) .289 Uiso calc R H
C93 1 .8352(11) .0201(16) .4508(8) .36(4) Uani d D C
H93 1 .7882(11) .0397(16) .4281(8) .544 Uiso calc R H
C94 1 .7801(6) -.0579(16) .4830(8) .27(2) Uani d D C
H94 1 .6953(6) -.0896(16) .4835(8) .403 Uiso calc R H
C95 1 .8486(6) -.0897(10) .5146(6) .200(13) Uani d D C
H95 1 .8101(6) -0.1472(10) .5351(6) .299 Uiso d R H
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Ho1 Cl2 . . 84.99(8) y
Cl1 Ho1 B16 . . 137.6(2) ?
Cl2 Ho1 B16 . . 106.0(2) ?
Cl1 Ho1 C12 . . 115.4(2) ?
Cl2 Ho1 C12 . . 79.8(2) ?
B16 Ho1 C12 . . 33.6(3) ?
Cl1 Ho1 B15 . . 111.0(2) ?
Cl2 Ho1 B15 . . 136.5(2) ?
B16 Ho1 B15 . . 35.8(3) ?
C12 Ho1 B15 . . 56.7(3) ?
Cl1 Ho1 B25 . . 113.6(3) ?
Cl2 Ho1 B25 . . 137.9(2) ?
B16 Ho1 B25 . . 85.7(3) ?
C12 Ho1 B25 . . 119.3(3) ?
B15 Ho1 B25 . . 73.9(3) ?
Cl1 Ho1 B13 . . 83.5(2) ?
Cl2 Ho1 B13 . . 87.2(2) ?
B16 Ho1 B13 . . 57.0(3) ?
C12 Ho1 B13 . . 33.8(3) ?
B15 Ho1 B13 . . 56.6(3) ?
B25 Ho1 B13 . . 130.4(3) ?
Cl1 Ho1 B23 . . 85.4(3) ?
Cl2 Ho1 B23 . . 89.8(2) ?
B16 Ho1 B23 . . 134.2(3) ?
C12 Ho1 B23 . . 155.4(3) ?
B15 Ho1 B23 . . 130.3(3) ?
B25 Ho1 B23 . . 56.8(3) ?
B13 Ho1 B23 . . 168.7(3) ?
Cl1 Ho1 C22 . . 116.6(2) ?
Cl2 Ho1 C22 . . 81.5(2) ?
B16 Ho1 C22 . . 105.7(3) ?
C12 Ho1 C22 . . 122.3(3) ?
B15 Ho1 C22 . . 121.0(3) ?
B25 Ho1 C22 . . 56.4(3) ?
B13 Ho1 C22 . . 155.7(3) ?
B23 Ho1 C22 . . 33.4(3) ?
Cl1 Ho1 C14 . . 82.3(2) ?
Cl2 Ho1 C14 . . 119.8(2) ?
B16 Ho1 C14 . . 56.4(3) ?
C12 Ho1 C14 . . 54.7(2) ?
B15 Ho1 C14 . . 33.3(3) ?
B25 Ho1 C14 . . 100.6(3) ?
B13 Ho1 C14 . . 33.0(3) ?
B23 Ho1 C14 . . 146.5(3) ?
C22 Ho1 C14 . . 154.0(3) ?
Cl1 Ho1 B26 . . 139.6(2) ?
Cl2 Ho1 B26 . . 106.9(2) ?
B16 Ho1 B26 . . 77.2(3) ?
C12 Ho1 B26 . . 104.7(3) ?
B15 Ho1 B26 . . 87.0(3) ?
B25 Ho1 B26 . . 35.2(3) ?
B13 Ho1 B26 . . 134.2(3) ?
B23 Ho1 B26 . . 57.0(3) ?
C22 Ho1 B26 . . 34.0(3) ?
C14 Ho1 B26 . . 120.2(3) ?
Cl1 Ho1 C24 . . 83.9(2) ?
Cl2 Ho1 C24 . . 122.6(2) ?
B16 Ho1 C24 . . 119.5(3) ?
C12 Ho1 C24 . . 152.9(3) ?
B15 Ho1 C24 . . 99.8(3) ?
B25 Ho1 C24 . . 34.1(3) ?
B13 Ho1 C24 . . 146.3(3) ?
B23 Ho1 C24 . . 33.3(3) ?
C22 Ho1 C24 . . 55.0(3) ?
C14 Ho1 C24 . . 114.1(3) ?
B26 Ho1 C24 . . 56.9(3) ?
N52 Ho2 Cl3 . . 95.8(2) y
N52 Ho2 B25 . . 152.0(3) y
Cl3 Ho2 B25 . . 93.3(2) y
N52 Ho2 B26 . . 168.5(3) y
Cl3 Ho2 B26 . . 91.2(2) y
B25 Ho2 B26 . . 35.7(3) ?
N52 Ho2 B16 . . 93.7(3) y
Cl3 Ho2 B16 . . 160.3(2) y
B25 Ho2 B16 . . 86.2(3) y
B26 Ho2 B16 . . 77.0(3) y
N52 Ho2 B15 . . 89.3(3) y
Cl3 Ho2 B15 . . 161.4(2) y
B25 Ho2 B15 . . 74.5(3) y
B26 Ho2 B15 . . 86.9(3) y
B16 Ho2 B15 . . 35.4(3) ?
N52 Ho2 Cl4 . . 80.8(3) y
Cl3 Ho2 Cl4 . . 78.70(9) y
B25 Ho2 Cl4 . . 127.1(2) y
B26 Ho2 Cl4 . . 91.7(2) y
B16 Ho2 Cl4 . . 85.9(2) y
B15 Ho2 Cl4 . . 119.9(2) y
N52 Ho2 N51 . . 69.5(3) y
Cl3 Ho2 N51 . . 77.4(2) y
B25 Ho2 N51 . . 86.8(3) y
B26 Ho2 N51 . . 121.1(3) y
B16 Ho2 N51 . . 122.1(3) y
B15 Ho2 N51 . . 87.7(3) y
Cl4 Ho2 N51 . . 139.3(2) y
N52 Ho2 Li2 . . 91.7(4) ?
Cl3 Ho2 Li2 . . 39.6(4) ?
B25 Ho2 Li2 . . 111.8(4) ?
B26 Ho2 Li2 . . 87.9(4) ?
B16 Ho2 Li2 . . 123.0(4) ?
B15 Ho2 Li2 . . 158.4(4) ?
Cl4 Ho2 Li2 . . 39.4(4) ?
N51 Ho2 Li2 . . 112.8(4) ?
Li1 Cl1 Ho1 . . 89.0(5) y
Li1 Cl2 Ho1 . . 87.5(4) y
Li2 Cl3 Ho2 . . 93.7(5) y
Li2 Cl4 Ho2 . . 91.7(5) y
C12 Si1 C32 . . 112.5(4) ?
C12 Si1 C31 . . 107.6(5) ?
C32 Si1 C31 . . 110.1(6) ?
C12 Si1 C33 . . 109.6(5) ?
C32 Si1 C33 . . 108.7(5) ?
C31 Si1 C33 . . 108.4(6) ?
C34 Si2 C35 . . 107.3(7) ?
C34 Si2 C14 . . 112.5(5) ?
C35 Si2 C14 . . 109.3(5) ?
C34 Si2 C36 . . 109.1(7) ?
C35 Si2 C36 . . 108.2(7) ?
C14 Si2 C36 . . 110.2(5) ?
C22 Si3 C37 . . 111.0(5) ?
C22 Si3 C39 . . 109.3(5) ?
C37 Si3 C39 . . 110.8(6) ?
C22 Si3 C38 . . 111.1(5) ?
C37 Si3 C38 . . 107.6(6) ?
C39 Si3 C38 . . 106.8(6) ?
C42 Si4 C41 . . 116.4(13) ?
C42 Si4 C24 . . 110.3(7) ?
C41 Si4 C24 . . 116.1(6) ?
C42 Si4 C40 . . 103.9(14) ?
C41 Si4 C40 . . 100.8(10) ?
C24 Si4 C40 . . 107.8(6) ?
B16 C12 B13 . . 110.8(7) ?
B16 C12 B17 . . 64.7(6) ?
B13 C12 B17 . . 64.6(6) ?
B16 C12 Si1 . . 120.5(6) ?
B13 C12 Si1 . . 126.0(6) ?
B17 C12 Si1 . . 124.0(6) ?
B16 C12 Ho1 . . 72.8(5) ?
B13 C12 Ho1 . . 73.6(5) ?
B17 C12 Ho1 . . 100.5(5) ?
Si1 C12 Ho1 . . 135.4(4) ?
C14 B13 C12 . . 106.1(8) ?
C14 B13 B17 . . 61.0(6) ?
C12 B13 B17 . . 62.3(6) ?
C14 B13 Ho1 . . 73.7(5) ?
C12 B13 Ho1 . . 72.7(5) ?
B17 B13 Ho1 . . 99.1(6) ?
B13 C14 B15 . . 112.0(8) ?
B13 C14 B17 . . 66.4(6) ?
B15 C14 B17 . . 64.9(6) ?
B13 C14 Si2 . . 121.6(7) ?
B15 C14 Si2 . . 124.0(6) ?
B17 C14 Si2 . . 123.2(6) ?
B13 C14 Ho1 . . 73.3(5) ?
B15 C14 Ho1 . . 72.8(5) ?
B17 C14 Ho1 . . 101.0(5) ?
Si2 C14 Ho1 . . 135.8(4) ?
C14 B15 B16 . . 105.3(7) ?
C14 B15 B17 . . 61.5(6) ?
B16 B15 B17 . . 62.7(6) ?
C14 B15 Ho1 . . 73.8(5) ?
B16 B15 Ho1 . . 71.6(5) ?
B17 B15 Ho1 . . 100.1(5) ?
C14 B15 Ho2 . . 166.5(6) ?
B16 B15 Ho2 . . 72.1(5) ?
B17 B15 Ho2 . . 125.3(6) ?
Ho1 B15 Ho2 . . 92.9(3) ?
C12 B16 B15 . . 105.7(7) ?
C12 B16 B17 . . 62.7(6) ?
B15 B16 B17 . . 61.2(6) ?
C12 B16 Ho1 . . 73.5(4) ?
B15 B16 Ho1 . . 72.6(5) ?
B17 B16 Ho1 . . 100.0(5) ?
C12 B16 Ho2 . . 166.5(6) ?
B15 B16 Ho2 . . 72.5(5) ?
B17 B16 Ho2 . . 124.5(6) ?
Ho1 B16 Ho2 . . 93.4(3) ?
C14 B17 C12 . . 92.7(6) ?
C14 B17 B15 . . 53.6(6) ?
C12 B17 B15 . . 94.4(6) ?
C14 B17 B16 . . 94.8(7) ?
C12 B17 B16 . . 52.6(5) ?
B15 B17 B16 . . 56.1(6) ?
C14 B17 B13 . . 52.7(5) ?
C12 B17 B13 . . 53.0(5) ?
B15 B17 B13 . . 93.5(7) ?
B16 B17 B13 . . 93.0(7) ?
B23 C22 B26 . . 110.9(8) ?
B23 C22 B27 . . 64.5(7) ?
B26 C22 B27 . . 64.8(6) ?
B23 C22 Si3 . . 122.3(7) ?
B26 C22 Si3 . . 124.0(7) ?
B27 C22 Si3 . . 123.4(6) ?
B23 C22 Ho1 . . 73.2(5) ?
B26 C22 Ho1 . . 73.1(5) ?
B27 C22 Ho1 . . 100.3(5) ?
Si3 C22 Ho1 . . 136.3(4) ?
C24 B23 C22 . . 107.4(8) ?
C24 B23 B27 . . 62.2(6) ?
C22 B23 B27 . . 62.2(6) ?
C24 B23 Ho1 . . 73.6(5) ?
C22 B23 Ho1 . . 73.4(5) ?
B27 B23 Ho1 . . 99.4(6) ?
B23 C24 B25 . . 109.8(8) ?
B23 C24 B27 . . 64.6(7) ?
B25 C24 B27 . . 64.2(6) ?
B23 C24 Si4 . . 121.8(7) ?
B25 C24 Si4 . . 125.0(7) ?
B27 C24 Si4 . . 121.9(6) ?
B23 C24 Ho1 . . 73.1(5) ?
B25 C24 Ho1 . . 72.4(5) ?
B27 C24 Ho1 . . 100.1(5) ?
Si4 C24 Ho1 . . 138.0(4) ?
C24 B25 B26 . . 106.6(8) ?
C24 B25 B27 . . 61.4(6) ?
B26 B25 B27 . . 62.8(6) ?
C24 B25 Ho2 . . 167.1(7) ?
B26 B25 Ho2 . . 74.0(5) ?
B27 B25 Ho2 . . 127.4(7) ?
C24 B25 Ho1 . . 73.5(5) ?
B26 B25 Ho1 . . 72.9(5) ?
B27 B25 Ho1 . . 99.6(6) ?
Ho2 B25 Ho1 . . 94.7(3) ?
C22 B26 B25 . . 105.2(8) ?
C22 B26 B27 . . 61.2(6) ?
B25 B26 B27 . . 62.0(6) ?
C22 B26 Ho2 . . 166.1(7) ?
B25 B26 Ho2 . . 70.4(5) ?
B27 B26 Ho2 . . 123.7(6) ?
C22 B26 Ho1 . . 73.0(5) ?
B25 B26 Ho1 . . 72.0(5) ?
B27 B26 Ho1 . . 98.7(6) ?
Ho2 B26 Ho1 . . 93.1(3) ?
C24 B27 C22 . . 93.8(7) ?
C24 B27 B23 . . 53.2(6) ?
C22 B27 B23 . . 53.3(6) ?
C24 B27 B25 . . 54.4(6) ?
C22 B27 B25 . . 94.8(7) ?
B23 B27 B25 . . 94.2(7) ?
C24 B27 B26 . . 95.7(7) ?
C22 B27 B26 . . 54.0(5) ?
B23 B27 B26 . . 94.4(7) ?
B25 B27 B26 . . 55.2(6) ?
N62 Li1 N61 . . 90.8(7) y
N62 Li1 Cl1 . . 116.7(9) y
N61 Li1 Cl1 . . 118.1(8) y
N62 Li1 Cl2 . . 116.6(9) y
N61 Li1 Cl2 . . 117.7(9) y
Cl1 Li1 Cl2 . . 98.5(6) y
N62 Li1 Ho1 . . 134.4(8) ?
N61 Li1 Ho1 . . 134.8(7) ?
Cl1 Li1 Ho1 . . 49.0(3) ?
Cl2 Li1 Ho1 . . 49.5(3) ?
N71 Li2 N72 . . 87.9(10) y
N71 Li2 Cl4 . . 121.3(11) y
N72 Li2 Cl4 . . 120.0(12) y
N71 Li2 Cl3 . . 115.1(11) y
N72 Li2 Cl3 . . 119.8(12) y
Cl4 Li2 Cl3 . . 95.1(7) y
N71 Li2 Ho2 . . 129.0(10) ?
N72 Li2 Ho2 . . 142.9(10) ?
Cl4 Li2 Ho2 . . 48.9(4) ?
Cl3 Li2 Ho2 . . 46.6(3) ?
C53 N51 C56 . . 107.0(9) ?
C53 N51 C55 . . 108.3(10) ?
C56 N51 C55 . . 107.0(9) ?
C53 N51 Ho2 . . 104.9(7) ?
C56 N51 Ho2 . . 115.1(6) ?
C55 N51 Ho2 . . 114.1(6) ?
C58 N52 C54 . . 108.7(10) ?
C58 N52 C57 . . 106.7(10) ?
C54 N52 C57 . . 108.8(9) ?
C58 N52 Ho2 . . 111.9(6) ?
C54 N52 Ho2 . . 109.4(7) ?
C57 N52 Ho2 . . 111.3(7) ?
N51 C53 C54 . . 113.5(11) ?
N52 C54 C53 . . 113.1(11) ?
C63 N61 C65 . . 109.3(11) ?
C63 N61 C66 . . 109.6(12) ?
C65 N61 C66 . . 110.1(11) ?
C63 N61 Li1 . . 102.5(9) ?
C65 N61 Li1 . . 110.6(9) ?
C66 N61 Li1 . . 114.4(9) ?
C67 N62 C68 . . 114.3(14) ?
C67 N62 C64 . . 106.6(12) ?
C68 N62 C64 . . 109.1(13) ?
C67 N62 Li1 . . 114.6(10) ?
C68 N62 Li1 . . 110.0(9) ?
C64 N62 Li1 . . 101.3(9) ?
C64 C63 N61 . . 116.8(13) ?
C63 C64 N62 . . 119.4(12) ?
C73 N71 C76 . . 107.5(17) ?
C73 N71 C75 . . 115.6(18) ?
C76 N71 C75 . . 110.3(18) ?
C73 N71 Li2 . . 102.5(14) ?
C76 N71 Li2 . . 107.1(12) ?
C75 N71 Li2 . . 113.2(13) ?
C78 N72 C77 . . 110.(2) ?
C78 N72 C74 . . 110.(2) ?
C77 N72 C74 . . 111.(2) ?
C78 N72 Li2 . . 113.8(14) ?
C77 N72 Li2 . . 110.6(15) ?
C74 N72 Li2 . . 102.2(14) ?
C74 C73 N71 . . 125.(2) ?
C73 C74 N72 . . 121.(2) ?
C82 C81 C85 . 2_656 119.97(9) ?
C82 C81 C81 . 2_656 119.98(9) ?
C85 C81 C81 2_656 2_656 119.97(11) ?
C81 C82 C83 . . 119.99(8) ?
C82 C83 C84 . . 119.99(8) ?
C85 C84 C83 . . 119.97(9) ?
C81 C85 C84 2_656 . 119.97(9) ?
C95 C91 C91 2_756 2_756 119.94(10) ?
C95 C91 C92 2_756 . 119.95(9) ?
C91 C91 C92 2_756 . 119.98(8) ?
C93 C92 C91 . . 119.98(8) ?
C92 C93 C94 . . 119.99(7) ?
C95 C94 C93 . . 119.97(8) ?
C94 C95 C91 . 2_756 119.95(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ho1 Cl1 . 2.632(2) y
Ho1 Cl2 . 2.654(2) y
Ho1 C12 . 2.690(8) y
Ho1 B13 . 2.703(10) y
Ho1 C14 . 2.709(8) y
Ho1 B15 . 2.695(10) y
Ho1 B16 . 2.680(10) y
Ho1 C22 . 2.709(9) y
Ho1 B23 . 2.706(11) y
Ho1 C24 . 2.714(9) y
Ho1 B25 . 2.697(11) y
Ho1 B26 . 2.711(11) y
Ho2 Cl3 . 2.635(3) y
Ho2 Cl4 . 2.727(3) y
Ho2 N51 . 2.764(8) y
Ho2 N52 . 2.563(9) y
Ho2 B15 . 2.718(10) y
Ho2 B25 . 2.638(11) y
Ho2 B26 . 2.692(10) y
Ho2 B16 . 2.712(10) y
Ho2 Li2 . 3.62(2) ?
Cl1 Li1 . 2.34(2) y
Cl2 Li1 . 2.38(2) y
Cl3 Li2 . 2.31(2) y
Cl4 Li2 . 2.30(2) y
Si1 C12 . 1.838(8) ?
Si1 C32 . 1.856(11) ?
Si1 C31 . 1.860(11) ?
Si1 C33 . 1.869(11) ?
Si2 C34 . 1.840(13) ?
Si2 C35 . 1.852(12) ?
Si2 C14 . 1.864(9) ?
Si2 C36 . 1.871(13) ?
Si3 C22 . 1.841(9) ?
Si3 C37 . 1.845(12) ?
Si3 C39 . 1.852(11) ?
Si3 C38 . 1.864(12) ?
Si4 C42 . 1.72(2) ?
Si4 C41 . 1.75(2) ?
Si4 C24 . 1.848(9) ?
Si4 C40 . 1.89(2) ?
C12 B16 . 1.553(13) ?
C12 B13 . 1.568(14) ?
C12 B17 . 1.737(13) ?
B13 C14 . 1.539(13) ?
B13 B17 . 1.77(2) ?
C14 B15 . 1.550(14) ?
C14 B17 . 1.692(14) ?
B15 B16 . 1.652(14) ?
B15 B17 . 1.745(14) ?
B16 B17 . 1.768(15) ?
C22 B23 . 1.555(15) ?
C22 B26 . 1.583(14) ?
C22 B27 . 1.715(14) ?
B23 C24 . 1.552(15) ?
B23 B27 . 1.75(2) ?
C24 B25 . 1.587(15) ?
C24 B27 . 1.714(14) ?
B25 B26 . 1.634(15) ?
B25 B27 . 1.757(15) ?
B26 B27 . 1.77(2) ?
Li1 N61 . 2.04(2) y
Li1 N62 . 2.04(2) y
Li2 N71 . 2.04(2) y
Li2 N72 . 2.08(2) y
N51 C53 . 1.47(2) ?
N51 C56 . 1.472(13) ?
N51 C55 . 1.492(14) ?
N52 C58 . 1.480(15) ?
N52 C54 . 1.487(15) ?
N52 C57 . 1.507(14) ?
C53 C54 . 1.49(2) ?
N61 C63 . 1.45(2) ?
N61 C65 . 1.468(15) ?
N61 C66 . 1.477(14) ?
N62 C67 . 1.44(2) ?
N62 C68 . 1.44(2) ?
N62 C64 . 1.47(2) ?
C63 C64 . 1.41(2) ?
N71 C73 . 1.42(2) ?
N71 C76 . 1.45(2) ?
N71 C75 . 1.45(2) ?
N72 C78 . 1.40(2) ?
N72 C77 . 1.44(2) ?
N72 C74 . 1.45(3) ?
C73 C74 . 1.28(3) ?
C81 C82 . 1.356(3) ?
C81 C85 2_656 1.356(3) ?
C81 C81 2_656 1.356(3) ?
C82 C83 . 1.356(3) ?
C83 C84 . 1.356(3) ?
C84 C85 . 1.356(3) ?
C85 C81 2_656 1.356(3) ?
C91 C95 2_756 1.356(3) ?
C91 C91 2_756 1.356(3) ?
C91 C92 . 1.356(3) ?
C92 C93 . 1.356(3) ?
C93 C94 . 1.356(3) ?
C94 C95 . 1.356(3) ?
C95 C91 2_756 1.356(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Si1 C12 Ho1 Ho2 -114.0(6)
Si2 C14 Ho1 Ho2 119.5(6)
Si1 C12 Ho1 Li1 63.1(6)
Si2 C14 Ho1 Li1 -65.0(7)
Si3 C22 Ho1 Ho2 121.1(7)
Si4 C24 Ho1 Ho2 -119.3(7)
Si3 C22 Ho1 Li1 -54.4(7)
Si4 C24 Ho1 Li1 63.4(8)
Li1 Ho1 Ho2 Li2 59.(4)
