#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320913.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_4320913
loop_
_publ_author_name
'Dong Sun'
'Timothy Hughbanks'
_publ_section_title
;
 Chloroaluminate Ionic Liquids as Reagents for Isolating Soluble
 Hexanuclear Zirconium Halide Cluster Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1964
_journal_page_last               1968
_journal_paper_doi               10.1021/ic9913785
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H44 B Cl18 N8 Zr6'
_chemical_formula_weight         1640.90
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.003(9)
_cell_angle_beta                 98.800(9)
_cell_angle_gamma                112.877(9)
_cell_formula_units_Z            2
_cell_length_a                   11.785(2)
_cell_length_b                   11.8925(15)
_cell_length_c                   21.006(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2615.9(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4028
_diffrn_reflns_theta_max         17.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.102
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_F_000             1590
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         -0.361
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0899
_refine_ls_wR_factor_obs         0.0807
_reflns_number_observed          2473
_reflns_number_total             3289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9913785_3.cif
_cod_data_source_block           Im4Zr6BCl18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2616.0(6)
_cod_database_code               4320913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
B1 B 0.5000 1.0000 0.0000 0.025(6) Uani 1 d S .
B2 B 0.5000 0.5000 0.5000 0.011(5) Uani 1 d S .
Zr11 Zr 0.30386(11) 0.91679(11) 0.02776(6) 0.0169(4) Uani 1 d . .
Zr12 Zr 0.54978(11) 0.84403(11) 0.03786(6) 0.0166(4) Uani 1 d . .
Zr13 Zr 0.58727(11) 1.12951(11) 0.10596(5) 0.0168(4) Uani 1 d . .
Zr21 Zr 0.45020(11) 0.63652(11) 0.44369(6) 0.0172(4) Uani 1 d . .
Zr22 Zr 0.38920(11) 0.33314(11) 0.40832(5) 0.0168(4) Uani 1 d . .
Zr23 Zr 0.68560(11) 0.54869(11) 0.46027(6) 0.0170(4) Uani 1 d . .
Cl11 Cl 0.5993(3) 0.6719(3) 0.0766(2) 0.0312(9) Uani 1 d . .
Cl12 Cl 0.6874(3) 1.2769(3) 0.21965(14) 0.0299(9) Uani 1 d . .
Cl13 Cl 0.0852(3) 0.8213(3) 0.0585(2) 0.0294(9) Uani 1 d . .
Cl14 Cl 0.7692(3) 0.9261(3) 0.01377(14) 0.0227(9) Uani 1 d . .
Cl15 Cl 0.3813(3) 1.0493(3) 0.14481(14) 0.0229(9) Uani 1 d . .
Cl16 Cl 0.6490(3) 0.9720(3) 0.15617(14) 0.0264(9) Uani 1 d . .
Cl17 Cl 0.5381(3) 1.3058(3) 0.07417(14) 0.0230(9) Uani 1 d . .
Cl18 Cl 0.8096(3) 1.2307(3) 0.08473(14) 0.0240(9) Uani 1 d . .
Cl19 Cl 0.3377(3) 0.7379(3) 0.06896(15) 0.0243(9) Uani 1 d . .
Cl21 Cl 0.2639(3) 0.1496(3) 0.30706(14) 0.0286(9) Uani 1 d . .
Cl22 Cl 0.8843(3) 0.5962(3) 0.41343(15) 0.0319(9) Uani 1 d . .
Cl23 Cl 0.7584(3) 0.4116(3) 0.52271(14) 0.0234(9) Uani 1 d . .
Cl24 Cl 0.4383(3) 0.1729(3) 0.46124(14) 0.0241(9) Uani 1 d . .
Cl25 Cl 0.3953(3) 0.7873(3) 0.3816(2) 0.0317(9) Uani 1 d . .
Cl26 Cl 0.8216(3) 0.7320(3) 0.55729(14) 0.0239(9) Uani 1 d . .
Cl27 Cl 0.5777(3) 0.3766(3) 0.35657(14) 0.0224(9) Uani 1 d . .
Cl28 Cl 0.6473(3) 0.7030(3) 0.39644(14) 0.0250(9) Uani 1 d . .
Cl29 Cl 0.3286(3) 0.4693(3) 0.33838(14) 0.0210(9) Uani 1 d . .
N11 N 0.1557(10) 0.6834(12) 0.2338(9) 0.036(3) Uani 1 d . .
C11 C 0.2188(14) 0.8180(14) 0.2380(7) 0.060(5) Uani 1 d . .
H11A H 0.2350(14) 0.8327(14) 0.1958(7) 0.090 Uiso 1 calc R .
H11B H 0.2974(14) 0.8527(14) 0.2704(7) 0.090 Uiso 1 calc R .
H11C H 0.1656(14) 0.8570(14) 0.2507(7) 0.090 Uiso 1 calc R .
N12 N 0.0682(10) 0.5054(16) 0.2614(7) 0.026(3) Uani 1 d . .
C12 C 0.1260(15) 0.5907(24) 0.1807(8) 0.047(4) Uani 1 d . .
H12A H 0.1424(15) 0.6027(24) 0.1396(8) 0.056 Uiso 1 calc R .
C13 C 0.1190(14) 0.6274(23) 0.2822(7) 0.036(4) Uani 1 d . .
H13A H 0.1280(14) 0.6689(23) 0.3249(7) 0.043 Uiso 1 calc R .
C14 C 0.0701(14) 0.4802(17) 0.1954(9) 0.036(4) Uani 1 d . .
H14A H 0.0387(14) 0.4020(17) 0.1672(9) 0.043 Uiso 1 calc R .
C15 C 0.0153(12) 0.4164(13) 0.3017(6) 0.031(4) Uani 1 d . .
H15A H -0.0664(12) 0.4137(13) 0.3062(6) 0.037 Uiso 1 calc R .
H15B H 0.0703(12) 0.4453(13) 0.3455(6) 0.037 Uiso 1 calc R .
C16 C -0.0007(12) 0.2854(12) 0.2730(6) 0.044(4) Uani 1 d . .
H16A H -0.0358(12) 0.2308(12) 0.3013(6) 0.065 Uiso 1 calc R .
H16B H 0.0802(12) 0.2871(12) 0.2695(6) 0.065 Uiso 1 calc R .
H16C H -0.0565(12) 0.2556(12) 0.2300(6) 0.065 Uiso 1 calc R .
N31 N 0.8490(10) 0.6388(17) 0.1502(6) 0.030(3) Uani 1 d . .
C31 C 0.8298(11) 0.5616(12) 0.0864(8) 0.042(4) Uani 1 d . .
H31A H 0.8074(11) 0.4766(12) 0.0904(8) 0.063 Uiso 1 calc R .
H31B H 0.9062(11) 0.5913(12) 0.0707(8) 0.063 Uiso 1 calc R .
H31C H 0.7629(11) 0.5656(12) 0.0558(8) 0.063 Uiso 1 calc R .
N32 N 0.8843(10) 0.7940(12) 0.2271(8) 0.039(3) Uani 1 d . .
C32 C 0.8253(12) 0.5920(17) 0.2053(12) 0.041(4) Uani 1 d . .
H32A H 0.7990(12) 0.5087(17) 0.2082(12) 0.049 Uiso 1 calc R .
C33 C 0.8806(12) 0.7589(18) 0.1650(10) 0.032(4) Uani 1 d . .
H33A H 0.8979(12) 0.8115(18) 0.1355(10) 0.038 Uiso 1 calc R .
C34 C 0.8467(13) 0.6872(22) 0.2535(8) 0.039(4) Uani 1 d . .
H34A H 0.8384(13) 0.6837(22) 0.2966(8) 0.047 Uiso 1 calc R .
C35 C 0.9218(14) 0.9230(14) 0.2609(7) 0.056(5) Uani 1 d . .
H35A H 0.9121(14) 0.9710(14) 0.2284(7) 0.067 Uiso 1 calc R .
H35B H 1.0106(14) 0.9586(14) 0.2829(7) 0.067 Uiso 1 calc R .
C36 C 0.8474(13) 0.9355(13) 0.3103(7) 0.056(5) Uani 1 d . .
H36A H 0.8763(13) 1.0222(13) 0.3306(7) 0.083 Uiso 1 calc R .
H36B H 0.8583(13) 0.8901(13) 0.3434(7) 0.083 Uiso 1 calc R .
H36C H 0.7596(13) 0.9021(13) 0.2888(7) 0.083 Uiso 1 calc R .
N21 N 0.6600(11) 0.1058(11) 0.3738(5) 0.023(3) Uani 1 d D .
C21 C 0.5484(13) 0.0556(11) 0.3192(6) 0.034(4) Uani 1 d D .
H21A H 0.5609(13) 0.1099(11) 0.2886(6) 0.050 Uiso 1 calc R .
H21B H 0.4756(13) 0.0502(11) 0.3361(6) 0.050 Uiso 1 calc R .
H21C H 0.5354(13) -0.0261(11) 0.2970(6) 0.050 Uiso 1 calc R .
C22 C 0.7657(16) 0.2080(14) 0.3792(8) 0.027(4) Uani 1 d D .
H22A H 0.7800(16) 0.2596(14) 0.3491(8) 0.032 Uiso 1 calc R .
C24 C 0.8468(14) 0.2237(12) 0.4342(8) 0.036(4) Uani 1 d D .
H24A H 0.9267(14) 0.2889(12) 0.4505(8) 0.043 Uiso 1 calc R .
N22 N 0.7898(14) 0.1242(13) 0.4633(6) 0.064(4) Uiso 1 d D .
C25 C 0.8268(18) 0.1205(17) 0.5436(8) 0.105(7) Uiso 1 d D .
C26 C 0.8892(16) 0.0505(15) 0.5209(8) 0.085(6) Uiso 1 d D .
N42 N 0.3702(12) 1.4213(13) 0.1621(6) 0.019(3) Uani 1 d . .
N41 N 0.1968(13) 1.2509(10) 0.1313(7) 0.026(3) Uani 1 d . .
C46 C 0.4795(12) 1.6386(11) 0.2222(6) 0.036(4) Uani 1 d . .
H46A H 0.5590(12) 1.7002(11) 0.2491(6) 0.055 Uiso 1 calc R .
H46B H 0.4150(12) 1.6267(11) 0.2468(6) 0.055 Uiso 1 calc R .
H46C H 0.4580(12) 1.6666(11) 0.1833(6) 0.055 Uiso 1 calc R .
C42 C 0.1975(14) 1.3135(17) 0.0826(7) 0.027(4) Uani 1 d . .
H42A H 0.1355(14) 1.2885(17) 0.0439(7) 0.033 Uiso 1 calc R .
C44 C 0.3083(18) 1.4223(15) 0.1012(8) 0.031(4) Uani 1 d . .
H44A H 0.3355(18) 1.4840(15) 0.0771(8) 0.037 Uiso 1 calc R .
C45 C 0.4898(13) 1.5170(13) 0.2027(6) 0.031(4) Uani 1 d . .
H45A H 0.5556(13) 1.5292(13) 0.1783(6) 0.037 Uiso 1 calc R .
H45B H 0.5130(13) 1.4895(13) 0.2421(6) 0.037 Uiso 1 calc R .
C41 C 0.0923(12) 1.1273(12) 0.1270(6) 0.037(4) Uani 1 d . .
H41A H 0.0306(12) 1.1047(12) 0.0864(6) 0.056 Uiso 1 calc R .
H41B H 0.0532(12) 1.1320(12) 0.1635(6) 0.056 Uiso 1 calc R .
H41C H 0.1254(12) 1.0654(12) 0.1282(6) 0.056 Uiso 1 calc R .
C43 C 0.3004(19) 1.3176(20) 0.1783(7) 0.028(4) Uani 1 d . .
H43A H 0.3209(19) 1.2942(20) 0.2174(7) 0.034 Uiso 1 calc R .
C23 C 0.6739(15) 0.0548(14) 0.4244(8) 0.064(6) Uani 1 d D .
H23A H 0.6137(15) -0.0173(14) 0.4320(8) 0.077 Uiso 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
Zr11 B1 Zr11 180.0 2_675 . ?
Zr11 B1 Zr13 90.56(4) 2_675 . ?
Zr11 B1 Zr13 89.44(4) . . ?
Zr11 B1 Zr13 89.44(4) 2_675 2_675 ?
Zr11 B1 Zr13 90.56(4) . 2_675 ?
Zr13 B1 Zr13 180.0 . 2_675 ?
Zr11 B1 Zr12 89.91(4) 2_675 . ?
Zr11 B1 Zr12 90.09(4) . . ?
Zr13 B1 Zr12 90.14(4) . . ?
Zr13 B1 Zr12 89.86(4) 2_675 . ?
Zr11 B1 Zr12 90.09(4) 2_675 2_675 ?
Zr11 B1 Zr12 89.91(4) . 2_675 ?
Zr13 B1 Zr12 89.86(4) . 2_675 ?
Zr13 B1 Zr12 90.14(4) 2_675 2_675 ?
Zr12 B1 Zr12 180.0 . 2_675 ?
Zr21 B2 Zr21 180.0 2_666 . ?
Zr21 B2 Zr22 91.12(4) 2_666 2_666 ?
Zr21 B2 Zr22 88.88(4) . 2_666 ?
Zr21 B2 Zr22 88.88(4) 2_666 . ?
Zr21 B2 Zr22 91.12(4) . . ?
Zr22 B2 Zr22 180.0 2_666 . ?
Zr21 B2 Zr23 90.00(4) 2_666 2_666 ?
Zr21 B2 Zr23 90.00(4) . 2_666 ?
Zr22 B2 Zr23 90.15(4) 2_666 2_666 ?
Zr22 B2 Zr23 89.85(4) . 2_666 ?
Zr21 B2 Zr23 90.00(4) 2_666 . ?
Zr21 B2 Zr23 90.00(4) . . ?
Zr22 B2 Zr23 89.85(4) 2_666 . ?
Zr22 B2 Zr23 90.15(4) . . ?
Zr23 B2 Zr23 180.0 2_666 . ?
B1 Zr11 Cl14 94.59(8) . 2_675 ?
B1 Zr11 Cl15 95.13(8) . . ?
Cl14 Zr11 Cl15 91.10(10) 2_675 . ?
B1 Zr11 Cl18 94.40(8) . 2_675 ?
Cl14 Zr11 Cl18 87.97(10) 2_675 2_675 ?
Cl15 Zr11 Cl18 170.47(11) . 2_675 ?
B1 Zr11 Cl19 94.74(8) . . ?
Cl14 Zr11 Cl19 170.29(11) 2_675 . ?
Cl15 Zr11 Cl19 90.73(10) . . ?
Cl18 Zr11 Cl19 88.65(10) 2_675 . ?
B1 Zr11 Cl13 179.29(9) . . ?
Cl14 Zr11 Cl13 86.04(10) 2_675 . ?
Cl15 Zr11 Cl13 85.19(10) . . ?
Cl18 Zr11 Cl13 85.28(10) 2_675 . ?
Cl19 Zr11 Cl13 84.61(10) . . ?
B1 Zr11 Zr13 45.38(3) . . ?
Cl14 Zr11 Zr13 94.23(8) 2_675 . ?
Cl15 Zr11 Zr13 49.74(7) . . ?
Cl18 Zr11 Zr13 139.79(8) 2_675 . ?
Cl19 Zr11 Zr13 94.22(8) . . ?
Cl13 Zr11 Zr13 134.93(8) . . ?
B1 Zr11 Zr12 45.24(3) . 2_675 ?
Cl14 Zr11 Zr12 49.37(7) 2_675 2_675 ?
Cl15 Zr11 Zr12 93.58(8) . 2_675 ?
Cl18 Zr11 Zr12 93.01(8) 2_675 2_675 ?
Cl19 Zr11 Zr12 139.97(8) . 2_675 ?
Cl13 Zr11 Zr12 135.40(8) . 2_675 ?
Zr13 Zr11 Zr12 60.28(4) . 2_675 ?
B1 Zr11 Zr12 45.15(3) . . ?
Cl14 Zr11 Zr12 139.72(8) 2_675 . ?
Cl15 Zr11 Zr12 93.64(8) . . ?
Cl18 Zr11 Zr12 93.19(8) 2_675 . ?
Cl19 Zr11 Zr12 49.60(7) . . ?
Cl13 Zr11 Zr12 134.21(8) . . ?
Zr13 Zr11 Zr12 60.39(4) . . ?
Zr12 Zr11 Zr12 90.39(4) 2_675 . ?
B1 Zr11 Zr13 44.83(3) . 2_675 ?
Cl14 Zr11 Zr13 92.26(8) 2_675 2_675 ?
Cl15 Zr11 Zr13 139.95(8) . 2_675 ?
Cl18 Zr11 Zr13 49.58(7) 2_675 2_675 ?
Cl19 Zr11 Zr13 92.47(8) . 2_675 ?
Cl13 Zr11 Zr13 134.85(8) . 2_675 ?
Zr13 Zr11 Zr13 90.21(4) . 2_675 ?
Zr12 Zr11 Zr13 60.12(3) 2_675 2_675 ?
Zr12 Zr11 Zr13 59.91(4) . 2_675 ?
B1 Zr12 Cl11 178.64(9) . . ?
B1 Zr12 Cl17 93.97(8) . 2_675 ?
Cl11 Zr12 Cl17 84.82(10) . 2_675 ?
B1 Zr12 Cl14 94.20(8) . . ?
Cl11 Zr12 Cl14 86.41(11) . . ?
Cl17 Zr12 Cl14 89.96(10) 2_675 . ?
B1 Zr12 Cl16 94.22(8) . . ?
Cl11 Zr12 Cl16 87.00(11) . . ?
Cl17 Zr12 Cl16 171.77(11) 2_675 . ?
Cl14 Zr12 Cl16 88.64(10) . . ?
B1 Zr12 Cl19 94.13(8) . . ?
Cl11 Zr12 Cl19 85.27(10) . . ?
Cl17 Zr12 Cl19 89.90(10) 2_675 . ?
Cl14 Zr12 Cl19 171.66(11) . . ?
Cl16 Zr12 Cl19 90.31(10) . . ?
B1 Zr12 Zr11 44.85(3) . 2_675 ?
Cl11 Zr12 Zr11 135.71(9) . 2_675 ?
Cl17 Zr12 Zr11 91.90(8) 2_675 2_675 ?
Cl14 Zr12 Zr11 49.37(7) . 2_675 ?
Cl16 Zr12 Zr11 93.35(8) . 2_675 ?
Cl19 Zr12 Zr11 138.97(8) . 2_675 ?
B1 Zr12 Zr13 44.98(3) . 2_675 ?
Cl11 Zr12 Zr13 133.79(9) . 2_675 ?
Cl17 Zr12 Zr13 48.99(7) 2_675 2_675 ?
Cl14 Zr12 Zr13 93.68(8) . 2_675 ?
Cl16 Zr12 Zr13 139.21(8) . 2_675 ?
Cl19 Zr12 Zr13 92.52(8) . 2_675 ?
Zr11 Zr12 Zr13 59.58(4) 2_675 2_675 ?
B1 Zr12 Zr11 44.76(3) . . ?
Cl11 Zr12 Zr11 134.65(9) . . ?
Cl17 Zr12 Zr11 93.73(8) 2_675 . ?
Cl14 Zr12 Zr11 138.94(8) . . ?
Cl16 Zr12 Zr11 92.64(8) . . ?
Cl19 Zr12 Zr11 49.38(7) . . ?
Zr11 Zr12 Zr11 89.61(4) 2_675 . ?
Zr13 Zr12 Zr11 60.17(4) 2_675 . ?
B1 Zr12 Zr13 44.84(3) . . ?
Cl11 Zr12 Zr13 136.38(9) . . ?
Cl17 Zr12 Zr13 138.81(8) 2_675 . ?
Cl14 Zr12 Zr13 92.27(8) . . ?
Cl16 Zr12 Zr13 49.38(7) . . ?
Cl19 Zr12 Zr13 93.32(8) . . ?
Zr11 Zr12 Zr13 60.14(4) 2_675 . ?
Zr13 Zr12 Zr13 89.82(4) 2_675 . ?
Zr11 Zr12 Zr13 59.45(4) . . ?
B1 Zr13 Cl17 94.37(8) . . ?
B1 Zr13 Cl15 94.84(8) . . ?
Cl17 Zr13 Cl15 88.90(10) . . ?
B1 Zr13 Cl16 94.46(8) . . ?
Cl17 Zr13 Cl16 171.15(11) . . ?
Cl15 Zr13 Cl16 89.67(10) . . ?
B1 Zr13 Cl12 177.93(9) . . ?
Cl17 Zr13 Cl12 84.43(10) . . ?
Cl15 Zr13 Cl12 86.82(10) . . ?
Cl16 Zr13 Cl12 86.77(10) . . ?
B1 Zr13 Cl18 93.88(8) . . ?
Cl17 Zr13 Cl18 90.80(10) . . ?
Cl15 Zr13 Cl18 171.27(10) . . ?
Cl16 Zr13 Cl18 89.29(11) . . ?
Cl12 Zr13 Cl18 84.46(10) . . ?
B1 Zr13 Zr11 45.17(3) . . ?
Cl17 Zr13 Zr11 92.48(8) . . ?
Cl15 Zr13 Zr11 49.67(7) . . ?
Cl16 Zr13 Zr11 93.24(8) . . ?
Cl12 Zr13 Zr11 136.47(9) . . ?
Cl18 Zr13 Zr11 139.05(8) . . ?
B1 Zr13 Zr12 45.16(3) . 2_675 ?
Cl17 Zr13 Zr12 49.21(7) . 2_675 ?
Cl15 Zr13 Zr12 93.42(8) . 2_675 ?
Cl16 Zr13 Zr12 139.61(8) . 2_675 ?
Cl12 Zr13 Zr12 133.59(9) . 2_675 ?
Cl18 Zr13 Zr12 92.99(8) . 2_675 ?
Zr11 Zr13 Zr12 60.14(4) . 2_675 ?
B1 Zr13 Zr12 45.02(3) . . ?
Cl17 Zr13 Zr12 139.38(8) . . ?
Cl15 Zr13 Zr12 93.41(8) . . ?
Cl16 Zr13 Zr12 49.44(7) . . ?
Cl12 Zr13 Zr12 136.19(9) . . ?
Cl18 Zr13 Zr12 92.49(8) . . ?
Zr11 Zr13 Zr12 60.16(4) . . ?
Zr12 Zr13 Zr12 90.18(4) 2_675 . ?
B1 Zr13 Zr11 44.62(3) . 2_675 ?
Cl17 Zr13 Zr11 93.69(8) . 2_675 ?
Cl15 Zr13 Zr11 139.46(8) . 2_675 ?
Cl16 Zr13 Zr11 93.07(8) . 2_675 ?
Cl12 Zr13 Zr11 133.71(9) . 2_675 ?
Cl18 Zr13 Zr11 49.26(7) . 2_675 ?
Zr11 Zr13 Zr11 89.79(4) . 2_675 ?
Zr12 Zr13 Zr11 59.92(4) 2_675 2_675 ?
Zr12 Zr13 Zr11 59.74(3) . 2_675 ?
B2 Zr21 Cl23 94.51(8) . 2_666 ?
B2 Zr21 Cl24 95.55(8) . 2_666 ?
Cl23 Zr21 Cl24 91.01(10) 2_666 2_666 ?
B2 Zr21 Cl29 93.79(8) . . ?
Cl23 Zr21 Cl29 88.03(10) 2_666 . ?
Cl24 Zr21 Cl29 170.66(11) 2_666 . ?
B2 Zr21 Cl28 94.77(8) . . ?
Cl23 Zr21 Cl28 170.52(11) 2_666 . ?
Cl24 Zr21 Cl28 90.05(10) 2_666 . ?
Cl29 Zr21 Cl28 89.39(10) . . ?
B2 Zr21 Cl25 179.97(12) . . ?
Cl23 Zr21 Cl25 85.51(10) 2_666 . ?
Cl24 Zr21 Cl25 84.42(10) 2_666 . ?
Cl29 Zr21 Cl25 86.24(10) . . ?
Cl28 Zr21 Cl25 85.22(10) . . ?
B2 Zr21 Zr22 45.72(3) . 2_666 ?
Cl23 Zr21 Zr22 94.99(8) 2_666 2_666 ?
Cl24 Zr21 Zr22 49.84(7) 2_666 2_666 ?
Cl29 Zr21 Zr22 139.50(8) . 2_666 ?
Cl28 Zr21 Zr22 92.89(8) . 2_666 ?
Cl25 Zr21 Zr22 134.25(8) . 2_666 ?
B2 Zr21 Zr23 45.22(3) . 2_666 ?
Cl23 Zr21 Zr23 49.34(7) 2_666 2_666 ?
Cl24 Zr21 Zr23 93.21(8) 2_666 2_666 ?
Cl29 Zr21 Zr23 93.21(8) . 2_666 ?
Cl28 Zr21 Zr23 139.98(8) . 2_666 ?
Cl25 Zr21 Zr23 134.80(9) . 2_666 ?
Zr22 Zr21 Zr23 60.63(4) 2_666 2_666 ?
B2 Zr21 Zr23 45.21(3) . . ?
Cl23 Zr21 Zr23 139.66(8) 2_666 . ?
Cl24 Zr21 Zr23 94.60(8) 2_666 . ?
Cl29 Zr21 Zr23 92.13(8) . . ?
Cl28 Zr21 Zr23 49.56(7) . . ?
Cl25 Zr21 Zr23 134.78(9) . . ?
Zr22 Zr21 Zr23 60.45(4) 2_666 . ?
Zr23 Zr21 Zr23 90.43(4) 2_666 . ?
B2 Zr21 Zr22 44.60(3) . . ?
Cl23 Zr21 Zr22 91.40(8) 2_666 . ?
Cl24 Zr21 Zr22 140.14(8) 2_666 . ?
Cl29 Zr21 Zr22 49.20(7) . . ?
Cl28 Zr21 Zr22 93.82(8) . . ?
Cl25 Zr21 Zr22 135.43(8) . . ?
Zr22 Zr21 Zr22 90.32(4) 2_666 . ?
Zr23 Zr21 Zr22 59.81(3) 2_666 . ?
Zr23 Zr21 Zr22 59.98(4) . . ?
B2 Zr22 Cl27 94.05(8) . . ?
B2 Zr22 Cl24 95.32(8) . . ?
Cl27 Zr22 Cl24 90.24(11) . . ?
B2 Zr22 Cl26 94.64(8) . 2_666 ?
Cl27 Zr22 Cl26 170.97(10) . 2_666 ?
Cl24 Zr22 Cl26 91.38(10) . 2_666 ?
B2 Zr22 Cl29 93.30(8) . . ?
Cl27 Zr22 Cl29 87.12(10) . . ?
Cl24 Zr22 Cl29 171.14(10) . . ?
Cl26 Zr22 Cl29 89.94(10) 2_666 . ?
B2 Zr22 Cl21 179.14(9) . . ?
Cl27 Zr22 Cl21 86.62(10) . . ?
Cl24 Zr22 Cl21 85.21(10) . . ?
Cl26 Zr22 Cl21 84.66(10) 2_666 . ?
Cl29 Zr22 Cl21 86.20(10) . . ?
B2 Zr22 Zr21 45.40(3) . 2_666 ?
Cl27 Zr22 Zr21 94.09(8) . 2_666 ?
Cl24 Zr22 Zr21 49.94(7) . 2_666 ?
Cl26 Zr22 Zr21 93.75(8) 2_666 2_666 ?
Cl29 Zr22 Zr21 138.69(8) . 2_666 ?
Cl21 Zr22 Zr21 135.12(8) . 2_666 ?
B2 Zr22 Zr23 45.13(3) . 2_666 ?
Cl27 Zr22 Zr23 139.15(8) . 2_666 ?
Cl24 Zr22 Zr23 94.56(8) . 2_666 ?
Cl26 Zr22 Zr23 49.52(7) 2_666 2_666 ?
Cl29 Zr22 Zr23 92.96(8) . 2_666 ?
Cl21 Zr22 Zr23 134.18(8) . 2_666 ?
Zr21 Zr22 Zr23 60.31(4) 2_666 2_666 ?
B2 Zr22 Zr23 44.98(3) . . ?
Cl27 Zr22 Zr23 49.10(7) . . ?
Cl24 Zr22 Zr23 92.96(8) . . ?
Cl26 Zr22 Zr23 139.62(8) 2_666 . ?
Cl29 Zr22 Zr23 91.70(8) . . ?
Cl21 Zr22 Zr23 135.71(8) . . ?
Zr21 Zr22 Zr23 60.21(4) 2_666 . ?
Zr23 Zr22 Zr23 90.11(4) 2_666 . ?
B2 Zr22 Zr21 44.29(3) . . ?
Cl27 Zr22 Zr21 91.68(8) . . ?
Cl24 Zr22 Zr21 139.60(8) . . ?
Cl26 Zr22 Zr21 92.84(8) 2_666 . ?
Cl29 Zr22 Zr21 49.02(7) . . ?
Cl21 Zr22 Zr21 135.19(8) . . ?
Zr21 Zr22 Zr21 89.68(4) 2_666 . ?
Zr23 Zr22 Zr21 59.66(3) 2_666 . ?
Zr23 Zr22 Zr21 59.58(4) . . ?
B2 Zr23 Cl27 93.68(8) . . ?
B2 Zr23 Cl23 93.92(8) . . ?
Cl27 Zr23 Cl23 92.80(10) . . ?
B2 Zr23 Cl28 94.29(8) . . ?
Cl27 Zr23 Cl28 89.56(10) . . ?
Cl23 Zr23 Cl28 171.30(11) . . ?
B2 Zr23 Cl26 94.45(8) . . ?
Cl27 Zr23 Cl26 171.81(11) . . ?
Cl23 Zr23 Cl26 87.70(10) . . ?
Cl28 Zr23 Cl26 88.78(10) . . ?
B2 Zr23 Cl22 178.11(9) . . ?
Cl27 Zr23 Cl22 84.43(10) . . ?
Cl23 Zr23 Cl22 86.24(11) . . ?
Cl28 Zr23 Cl22 85.65(10) . . ?
Cl26 Zr23 Cl22 87.44(10) . . ?
B2 Zr23 Zr21 44.79(3) . 2_666 ?
Cl27 Zr23 Zr21 93.06(8) . 2_666 ?
Cl23 Zr23 Zr21 49.18(7) . 2_666 ?
Cl28 Zr23 Zr21 139.08(8) . 2_666 ?
Cl26 Zr23 Zr21 93.46(8) . 2_666 ?
Cl22 Zr23 Zr21 135.26(9) . 2_666 ?
B2 Zr23 Zr21 44.78(3) . . ?
Cl27 Zr23 Zr21 92.16(8) . . ?
Cl23 Zr23 Zr21 138.65(8) . . ?
Cl28 Zr23 Zr21 49.51(7) . . ?
Cl26 Zr23 Zr21 92.85(8) . . ?
Cl22 Zr23 Zr21 135.11(8) . . ?
Zr21 Zr23 Zr21 89.57(4) 2_666 . ?
B2 Zr23 Zr22 45.02(3) . 2_666 ?
Cl27 Zr23 Zr22 138.67(8) . 2_666 ?
Cl23 Zr23 Zr22 91.84(8) . 2_666 ?
Cl28 Zr23 Zr22 91.91(8) . 2_666 ?
Cl26 Zr23 Zr22 49.43(7) . 2_666 ?
Cl22 Zr23 Zr22 136.87(8) . 2_666 ?
Zr21 Zr23 Zr22 60.53(3) 2_666 2_666 ?
Zr21 Zr23 Zr22 59.24(4) . 2_666 ?
B2 Zr23 Zr22 44.87(3) . . ?
Cl27 Zr23 Zr22 48.83(7) . . ?
Cl23 Zr23 Zr22 93.70(8) . . ?
Cl28 Zr23 Zr22 94.15(8) . . ?
Cl26 Zr23 Zr22 139.31(8) . . ?
Cl22 Zr23 Zr22 133.24(8) . . ?
Zr21 Zr23 Zr22 59.16(4) 2_666 . ?
Zr21 Zr23 Zr22 60.44(4) . . ?
Zr22 Zr23 Zr22 89.89(4) 2_666 . ?
Zr11 Cl14 Zr12 81.25(10) 2_675 . ?
Zr11 Cl15 Zr13 80.59(9) . . ?
Zr13 Cl16 Zr12 81.18(9) . . ?
Zr13 Cl17 Zr12 81.79(9) . 2_675 ?
Zr11 Cl18 Zr13 81.16(9) 2_675 . ?
Zr11 Cl19 Zr12 81.02(9) . . ?
Zr21 Cl23 Zr23 81.48(10) 2_666 . ?
Zr22 Cl24 Zr21 80.22(9) . 2_666 ?
Zr22 Cl26 Zr23 81.05(9) 2_666 . ?
Zr22 Cl27 Zr23 82.07(9) . . ?
Zr21 Cl28 Zr23 80.94(9) . . ?
Zr21 Cl29 Zr22 81.78(9) . . ?
C13 N11 C12 106.0(12) . . ?
C13 N11 C11 126.8(18) . . ?
C12 N11 C11 127.2(18) . . ?
C13 N12 C14 107.6(12) . . ?
C13 N12 C15 124.5(16) . . ?
C14 N12 C15 127.9(17) . . ?
C14 C12 N11 110.2(13) . . ?
N12 C13 N11 110.5(13) . . ?
C12 C14 N12 105.7(13) . . ?
N12 C15 C16 112.9(11) . . ?
C33 N31 C32 108.4(12) . . ?
C33 N31 C31 127.9(17) . . ?
C32 N31 C31 123.5(19) . . ?
C33 N32 C34 107.6(12) . . ?
C33 N32 C35 124.6(16) . . ?
C34 N32 C35 127.8(18) . . ?
C34 C32 N31 107.4(14) . . ?
N32 C33 N31 109.9(13) . . ?
C32 C34 N32 106.6(13) . . ?
N32 C35 C36 113.5(12) . . ?
C23 N21 C22 109.0(12) . . ?
C23 N21 C21 125.3(12) . . ?
C22 N21 C21 125.7(13) . . ?
C24 C22 N21 108.9(13) . . ?
C22 C24 N22 106.9(12) . . ?
C23 N22 C24 106.5(12) . . ?
C23 N22 C25 122.7(14) . . ?
C24 N22 C25 126.4(15) . . ?
C26 C25 N22 83.7(13) . . ?
C43 N42 C44 107.4(12) . . ?
C43 N42 C45 125.3(14) . . ?
C44 N42 C45 127.4(15) . . ?
C43 N41 C42 108.5(11) . . ?
C43 N41 C41 130.0(16) . . ?
C42 N41 C41 121.4(15) . . ?
N41 C42 C44 106.9(12) . . ?
N42 C44 C42 106.6(12) . . ?
N42 C45 C46 110.7(11) . . ?
N42 C43 N41 110.7(12) . . ?
N21 C23 N22 108.6(12) . . ?
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
B1 Zr11 2.3361(12) 2_675 ?
B1 Zr11 2.3361(12) . ?
B1 Zr13 2.3447(12) . ?
B1 Zr13 2.3447(12) 2_675 ?
B1 Zr12 2.3519(12) . ?
B1 Zr12 2.3519(12) 2_675 ?
B2 Zr21 2.3329(12) 2_666 ?
B2 Zr21 2.3329(12) . ?
B2 Zr22 2.3460(12) 2_666 ?
B2 Zr22 2.3460(12) . ?
B2 Zr23 2.3504(12) 2_666 ?
B2 Zr23 2.3504(12) . ?
Zr11 Cl14 2.543(3) 2_675 ?
Zr11 Cl15 2.545(3) . ?
Zr11 Cl18 2.550(3) 2_675 ?
Zr11 Cl19 2.549(3) . ?
Zr11 Cl13 2.605(3) . ?
Zr11 Zr13 3.294(2) . ?
Zr11 Zr12 3.312(2) 2_675 ?
Zr11 Zr12 3.318(2) . ?
Zr11 Zr13 3.326(2) 2_675 ?
Zr12 Cl11 2.538(3) . ?
Zr12 Cl17 2.537(3) 2_675 ?
Zr12 Cl14 2.544(3) . ?
Zr12 Cl16 2.556(3) . ?
Zr12 Cl19 2.558(3) . ?
Zr12 Zr11 3.312(2) 2_675 ?
Zr12 Zr13 3.317(2) 2_675 ?
Zr12 Zr13 3.325(2) . ?
Zr13 Cl17 2.529(3) . ?
Zr13 Cl15 2.548(3) . ?
Zr13 Cl16 2.554(3) . ?
Zr13 Cl12 2.556(3) . ?
Zr13 Cl18 2.562(3) . ?
Zr13 Zr12 3.317(2) 2_675 ?
Zr13 Zr11 3.326(2) 2_675 ?
Zr21 Cl23 2.534(3) 2_666 ?
Zr21 Cl24 2.544(3) 2_666 ?
Zr21 Cl29 2.548(3) . ?
Zr21 Cl28 2.550(3) . ?
Zr21 Cl25 2.575(3) . ?
Zr21 Zr22 3.276(2) 2_666 ?
Zr21 Zr23 3.312(2) 2_666 ?
Zr21 Zr23 3.312(2) . ?
Zr21 Zr22 3.341(2) . ?
Zr22 Cl27 2.527(3) . ?
Zr22 Cl24 2.541(3) . ?
Zr22 Cl26 2.550(3) 2_666 ?
Zr22 Cl29 2.555(3) . ?
Zr22 Cl21 2.590(3) . ?
Zr22 Zr21 3.276(2) 2_666 ?
Zr22 Zr23 3.317(2) 2_666 ?
Zr22 Zr23 3.325(2) . ?
Zr23 Cl27 2.537(3) . ?
Zr23 Cl23 2.540(3) . ?
Zr23 Cl28 2.552(3) . ?
Zr23 Cl26 2.554(3) . ?
Zr23 Cl22 2.569(3) . ?
Zr23 Zr21 3.312(2) 2_666 ?
Zr23 Zr22 3.317(2) 2_666 ?
Cl14 Zr11 2.543(3) 2_675 ?
Cl17 Zr12 2.537(3) 2_675 ?
Cl18 Zr11 2.550(3) 2_675 ?
Cl23 Zr21 2.534(3) 2_666 ?
Cl24 Zr21 2.544(3) 2_666 ?
Cl26 Zr22 2.550(3) 2_666 ?
N11 C13 1.33(2) . ?
N11 C12 1.35(2) . ?
N11 C11 1.46(2) . ?
N12 C13 1.31(2) . ?
N12 C14 1.38(2) . ?
N12 C15 1.458(15) . ?
C12 C14 1.33(2) . ?
C15 C16 1.52(2) . ?
N31 C33 1.304(15) . ?
N31 C32 1.37(2) . ?
N31 C31 1.45(2) . ?
N32 C33 1.30(2) . ?
N32 C34 1.40(2) . ?
N32 C35 1.46(2) . ?
C32 C34 1.32(2) . ?
C35 C36 1.48(2) . ?
N21 C23 1.316(14) . ?
N21 C22 1.335(14) . ?
N21 C21 1.462(15) . ?
C22 C24 1.32(2) . ?
C24 N22 1.39(2) . ?
N22 C23 1.34(2) . ?
N22 C25 1.69(2) . ?
C25 C26 1.39(2) . ?
N42 C43 1.31(2) . ?
N42 C44 1.378(15) . ?
N42 C45 1.457(15) . ?
N41 C43 1.325(15) . ?
N41 C42 1.345(15) . ?
N41 C41 1.485(15) . ?
C46 C45 1.50(2) . ?
C42 C44 1.39(2) . ?
