#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320911.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_4320911
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            'C25 H44 Cl18 N8 Zr6'
_chemical_formula_weight         1641.47
_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                98.0050(10)
_cell_angle_beta                 98.635(2)
_cell_angle_gamma                113.026(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7700(2)
_cell_length_b                   11.8965(4)
_cell_length_c                   20.9720(7)
_cell_measurement_temperature    213(2)
_cell_volume                     2607.92(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.2638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17133
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.113
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_F_000             1664
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.741
_refine_ls_goodness_of_fit_obs   0.984
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.740
_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -1.430
_refine_ls_shift/esd_mean        0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_obs         0.0764
_reflns_number_observed          4067
_reflns_number_total             10335
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9913785_1.cif
_cod_data_source_block           Im4Zr6CCl18
_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^)+(0.0000P)^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^)+(0.0000P)^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        2607.92(13)
_cod_database_code               4320911
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
Zr1 Zr -0.18209(10) -0.54871(9) -0.46094(4) 0.0158(3) Uani 1 d . .
Zr2 Zr -0.04912(10) 0.15203(9) -0.03715(4) 0.0151(3) Uani 1 d . .
Zr3 Zr 0.10887(10) -0.33770(9) -0.40975(4) 0.0151(3) Uani 1 d . .
Zr4 Zr 0.04928(10) -0.63275(9) -0.44439(4) 0.0155(3) Uani 1 d . .
Zr5 Zr 0.08594(10) 0.12689(9) 0.10352(4) 0.0157(3) Uani 1 d . .
Zr6 Zr -0.19282(10) -0.08267(9) 0.02714(4) 0.0147(3) Uani 1 d . .
C1 C 0.0000 -0.5000 -0.5000 0.018(4) Uani 1 d S .
C2 C 0.0000 0.0000 0.0000 0.022(4) Uani 1 d S .
Cl11 Cl 0.2334(2) -0.1529(2) -0.30806(11) 0.0269(7) Uani 1 d . .
Cl12 Cl -0.0784(2) -0.3779(2) -0.35711(11) 0.0223(7) Uani 1 d . .
Cl13 Cl 0.2575(3) -0.5876(2) -0.47805(11) 0.0237(7) Uani 1 d . .
Cl14 Cl 0.3207(2) -0.2678(2) -0.44321(11) 0.0236(7) Uani 1 d . .
Cl15 Cl -0.0615(3) -0.8240(2) -0.53880(11) 0.0239(7) Uani 1 d . .
Cl16 Cl -0.1475(3) -0.7029(2) -0.39701(11) 0.0243(7) Uani 1 d . .
Cl17 Cl 0.1713(2) -0.4690(2) -0.33837(11) 0.0212(6) Uani 1 d . .
Cl18 Cl 0.1043(3) -0.7845(2) -0.38191(12) 0.0307(7) Uani 1 d . .
Cl19 Cl -0.3837(2) -0.5977(3) -0.41387(12) 0.0310(7) Uani 1 d . .
Cl21 Cl 0.1858(3) 0.2744(2) 0.21812(11) 0.0269(7) Uani 1 d . .
Cl22 Cl -0.1181(2) 0.0481(2) 0.14397(11) 0.0216(6) Uani 1 d . .
Cl23 Cl 0.0371(3) 0.3039(2) 0.07339(11) 0.0222(6) Uani 1 d . .
Cl24 Cl -0.3084(2) -0.2305(2) -0.08377(11) 0.0232(7) Uani 1 d . .
Cl25 Cl -0.1487(3) 0.0273(2) -0.15574(11) 0.0249(7) Uani 1 d . .
Cl26 Cl -0.1002(3) 0.3236(2) -0.07648(13) 0.0313(7) Uani 1 d . .
Cl27 Cl -0.4127(2) -0.1790(2) 0.05815(12) 0.0280(7) Uani 1 d . .
Cl28 Cl 0.1608(3) 0.2605(2) -0.06946(12) 0.0250(7) Uani 1 d . .
Cl29 Cl -0.2695(2) 0.0722(2) -0.01317(12) 0.0218(6) Uani 1 d . .
C11 C 0.5006(11) -0.2847(10) -0.2730(5) 0.045(3) Uani 1 d . .
H11A H 0.5363(11) -0.2278(10) -0.3010(5) 0.067 Uiso 1 calc R .
H11B H 0.5563(11) -0.2553(10) -0.2294(5) 0.067 Uiso 1 calc R .
H11C H 0.4181(11) -0.2882(10) -0.2696(5) 0.067 Uiso 1 calc R .
N11 N 0.3461(8) -0.6824(8) -0.2343(5) 0.036(2) Uani 1 d . .
N12 N 0.4326(7) -0.5068(8) -0.2627(4) 0.023(2) Uani 1 d . .
C12 C 0.3812(10) -0.6287(10) -0.2837(5) 0.030(3) Uani 1 d . .
H12A H 0.3708(10) -0.6712(10) -0.3270(5) 0.036 Uiso 1 calc R .
C13 C 0.2818(11) -0.8185(10) -0.2399(5) 0.055(4) Uani 1 d . .
H13A H 0.2658(11) -0.8351(10) -0.1973(5) 0.082 Uiso 1 calc R .
H13B H 0.3352(11) -0.8576(10) -0.2537(5) 0.082 Uiso 1 calc R .
H13C H 0.2021(11) -0.8525(10) -0.2723(5) 0.082 Uiso 1 calc R .
C14 C 0.3755(10) -0.5946(12) -0.1802(6) 0.044(3) Uani 1 d . .
H14A H 0.3613(10) -0.6090(12) -0.1386(6) 0.053 Uiso 1 calc R .
C15 C 0.4300(10) -0.4794(10) -0.1953(5) 0.032(3) Uani 1 d . .
H15A H 0.4590(10) -0.4003(10) -0.1671(5) 0.039 Uiso 1 calc R .
C16 C 0.4868(9) -0.4148(9) -0.3030(4) 0.026(3) Uani 1 d . .
H16A H 0.4320(9) -0.4433(9) -0.3474(4) 0.031 Uiso 1 calc R .
H16B H 0.5702(9) -0.4105(9) -0.3072(4) 0.031 Uiso 1 calc R .
C24 C 0.0377(20) -0.9371(23) -0.6777(11) 0.014(7) Uiso 0.46(2) d PD 1
N21 N 0.1603(17) -0.8946(19) -0.6269(9) 0.001(12) Uiso 0.46(2) d PD 1
C23 C 0.2686(28) -0.7856(28) -0.6136(17) 0.031(17) Uiso 0.46(2) d PD 1
C22 C 0.3531(23) -0.7839(25) -0.5618(13) 0.008(12) Uiso 0.46(2) d PD 1
C21 C 0.1830(20) -0.9703(20) -0.5862(10) 0.035(8) Uiso 0.46(2) d PD 1
N22 N 0.2988(18) -0.9017(20) -0.5467(8) 0.040(7) Uiso 0.46(2) d PD 1
C25 C 0.3580(23) -0.9464(21) -0.4905(10) 0.035(8) Uiso 0.46(2) d PD 1
C26 C 0.3373(25) -0.8857(23) -0.4245(10) 0.048(9) Uiso 0.46(2) d PD 1
C24' C 0.0495(21) -0.9565(23) -0.6903(10) 0.024(8) Uiso 0.54(2) d PD 2
N21' N 0.1580(22) -0.8945(25) -0.6323(11) 0.051(17) Uiso 0.54(2) d PD 2
C23' C 0.2677(26) -0.7885(26) -0.6239(15) 0.030(15) Uiso 0.54(2) d PD 2
C22' C 0.3454(21) -0.7693(22) -0.5654(12) 0.033(12) Uiso 0.54(2) d PD 2
C21' C 0.1619(16) -0.9355(18) -0.5726(8) 0.024(6) Uiso 0.54(2) d PD 2
N22' N 0.2763(14) -0.8636(15) -0.5351(7) 0.021(5) Uiso 0.54(2) d PD 2
C25' C 0.3248(18) -0.8783(18) -0.4656(8) 0.033(6) Uiso 0.54(2) d PD 2
C26' C 0.4058(22) -0.9544(21) -0.4749(10) 0.045(8) Uiso 0.54(2) d PD 2
N31 N -0.3042(8) 0.2497(7) 0.1299(4) 0.024(2) Uani 1 d . .
C31 C -0.1892(11) 0.4230(10) 0.1012(4) 0.031(3) Uani 1 d . .
H31A H -0.1599(11) 0.4861(10) 0.0775(4) 0.037 Uiso 1 calc R .
N32 N -0.1297(8) 0.4193(8) 0.1617(4) 0.026(2) Uani 1 d . .
C32 C -0.3006(11) 0.3160(9) 0.0821(4) 0.029(3) Uani 1 d . .
H32A H -0.3627(11) 0.2930(9) 0.0429(4) 0.035 Uiso 1 calc R .
C33 C -0.2015(9) 0.3127(9) 0.1778(5) 0.026(3) Uani 1 d . .
H33A H -0.1818(9) 0.2871(9) 0.2168(5) 0.031 Uiso 1 calc R .
C34 C -0.0189(10) 0.6392(9) 0.2230(5) 0.040(3) Uani 1 d . .
H34A H 0.0621(10) 0.6998(9) 0.2504(5) 0.060 Uiso 1 calc R .
H34B H -0.0843(10) 0.6285(9) 0.2477(5) 0.060 Uiso 1 calc R .
H34C H -0.0386(10) 0.6690(9) 0.1839(5) 0.060 Uiso 1 calc R .
C35 C -0.4062(10) 0.1274(9) 0.1284(5) 0.036(3) Uani 1 d . .
H35A H -0.4703(10) 0.1017(9) 0.0878(5) 0.054 Uiso 1 calc R .
H35B H -0.4439(10) 0.1342(9) 0.1660(5) 0.054 Uiso 1 calc R .
H35C H -0.3715(10) 0.0659(9) 0.1303(5) 0.054 Uiso 1 calc R .
C36 C -0.0123(10) 0.5172(10) 0.2031(5) 0.035(3) Uani 1 d . .
H36A H 0.0555(10) 0.5296(10) 0.1791(5) 0.041 Uiso 1 calc R .
H36B H 0.0100(10) 0.4892(10) 0.2430(5) 0.041 Uiso 1 calc R .
N41 N -0.3851(8) 0.2053(8) -0.2256(4) 0.031(2) Uani 1 d . .
C41 C -0.3269(10) 0.4370(10) -0.0830(5) 0.045(3) Uani 1 d . .
H41A H -0.3017(10) 0.5248(10) -0.0836(5) 0.068 Uiso 1 calc R .
H41B H -0.2612(10) 0.4278(10) -0.0531(5) 0.068 Uiso 1 calc R .
H41C H -0.4054(10) 0.4052(10) -0.0681(5) 0.068 Uiso 1 calc R .
N42 N -0.3454(8) 0.3667(8) -0.1495(4) 0.028(2) Uani 1 d . .
C46 C -0.3804(9) 0.2436(10) -0.1628(5) 0.029(3) Uani 1 d . .
H42A H -0.3989(9) 0.1920(10) -0.1322(5) 0.035 Uiso 1 calc R .
C42 C -0.3480(12) 0.0626(11) -0.3109(6) 0.068(4) Uani 1 d . .
H42B H -0.3773(12) -0.0250(11) -0.3316(6) 0.102 Uiso 1 calc R .
H42C H -0.2588(12) 0.0966(11) -0.2896(6) 0.102 Uiso 1 calc R .
H42D H -0.3596(12) 0.1084(11) -0.3443(6) 0.102 Uiso 1 calc R .
C43 C -0.4225(12) 0.0747(11) -0.2603(6) 0.060(4) Uani 1 d . .
H43A H -0.5126(12) 0.0382(11) -0.2822(6) 0.072 Uiso 1 calc R .
H43B H -0.4120(12) 0.0262(11) -0.2276(6) 0.072 Uiso 1 calc R .
C44 C -0.3510(12) 0.3110(12) -0.2539(6) 0.048(4) Uani 1 d . .
H44A H -0.3476(12) 0.3128(12) -0.2983(6) 0.058 Uiso 1 calc R .
C45 C -0.3247(10) 0.4066(11) -0.2057(6) 0.046(3) Uani 1 d . .
H45A H -0.2959(10) 0.4905(11) -0.2097(6) 0.055 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'
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
C1 Zr1 Cl12 94.58(7) . . ?
C1 Zr1 Cl13 94.75(7) . 2_544 ?
Cl12 Zr1 Cl13 92.22(9) . 2_544 ?
C1 Zr1 Cl16 95.32(7) . . ?
Cl12 Zr1 Cl16 89.65(8) . . ?
Cl13 Zr1 Cl16 169.57(10) 2_544 . ?
C1 Zr1 Cl14 95.45(7) . 2_544 ?
Cl12 Zr1 Cl14 169.92(10) . 2_544 ?
Cl13 Zr1 Cl14 87.88(9) 2_544 2_544 ?
Cl16 Zr1 Cl14 88.50(9) . 2_544 ?
C1 Zr1 Cl19 178.22(7) . . ?
Cl12 Zr1 Cl19 83.65(9) . . ?
Cl13 Zr1 Cl19 85.19(9) 2_544 . ?
Cl16 Zr1 Cl19 84.83(9) . . ?
Cl14 Zr1 Cl19 86.32(9) 2_544 . ?
C1 Zr1 Zr4 44.88(3) . . ?
Cl12 Zr1 Zr4 92.72(7) . . ?
Cl13 Zr1 Zr4 139.60(8) 2_544 . ?
Cl16 Zr1 Zr4 50.45(7) . . ?
Cl14 Zr1 Zr4 93.74(7) 2_544 . ?
Cl19 Zr1 Zr4 135.22(8) . . ?
C1 Zr1 Zr3 45.07(2) . 2_544 ?
Cl12 Zr1 Zr3 139.64(7) . 2_544 ?
Cl13 Zr1 Zr3 92.29(6) 2_544 2_544 ?
Cl16 Zr1 Zr3 92.92(7) . 2_544 ?
Cl14 Zr1 Zr3 50.38(7) 2_544 2_544 ?
Cl19 Zr1 Zr3 136.70(7) . 2_544 ?
Zr4 Zr1 Zr3 59.77(3) . 2_544 ?
C1 Zr1 Zr4 44.74(3) . 2_544 ?
Cl12 Zr1 Zr4 93.79(6) . 2_544 ?
Cl13 Zr1 Zr4 50.05(7) 2_544 2_544 ?
Cl16 Zr1 Zr4 140.05(8) . 2_544 ?
Cl14 Zr1 Zr4 93.99(6) 2_544 2_544 ?
Cl19 Zr1 Zr4 135.12(7) . 2_544 ?
Zr4 Zr1 Zr4 89.61(4) . 2_544 ?
Zr3 Zr1 Zr4 60.09(3) 2_544 2_544 ?
C1 Zr1 Zr3 44.84(2) . . ?
Cl12 Zr1 Zr3 49.76(6) . . ?
Cl13 Zr1 Zr3 94.43(7) 2_544 . ?
Cl16 Zr1 Zr3 94.60(7) . . ?
Cl14 Zr1 Zr3 140.29(7) 2_544 . ?
Cl19 Zr1 Zr3 133.39(7) . . ?
Zr4 Zr1 Zr3 60.03(3) . . ?
Zr3 Zr1 Zr3 89.91(3) 2_544 . ?
Zr4 Zr1 Zr3 59.55(3) 2_544 . ?
C2 Zr2 Cl23 94.93(7) . . ?
C2 Zr2 Cl29 95.10(7) . . ?
Cl23 Zr2 Cl29 89.68(9) . . ?
C2 Zr2 Cl28 95.07(7) . . ?
Cl23 Zr2 Cl28 89.95(9) . . ?
Cl29 Zr2 Cl28 169.81(10) . . ?
C2 Zr2 Cl26 178.89(8) . . ?
Cl23 Zr2 Cl26 84.06(9) . . ?
Cl29 Zr2 Cl26 85.36(10) . . ?
Cl28 Zr2 Cl26 84.48(9) . . ?
C2 Zr2 Cl25 95.26(7) . . ?
Cl23 Zr2 Cl25 169.78(9) . . ?
Cl29 Zr2 Cl25 88.65(9) . . ?
Cl28 Zr2 Cl25 89.91(9) . . ?
Cl26 Zr2 Cl25 85.76(9) . . ?
C2 Zr2 Zr6 44.91(2) . . ?
Cl23 Zr2 Zr6 92.70(7) . . ?
Cl29 Zr2 Zr6 50.21(7) . . ?
Cl28 Zr2 Zr6 139.98(7) . . ?
Cl26 Zr2 Zr6 135.52(8) . . ?
Cl25 Zr2 Zr6 93.97(7) . . ?
C2 Zr2 Zr5 44.91(2) . . ?
Cl23 Zr2 Zr5 50.02(6) . . ?
Cl29 Zr2 Zr5 94.36(6) . . ?
Cl28 Zr2 Zr5 93.20(7) . . ?
Cl26 Zr2 Zr5 134.07(7) . . ?
Cl25 Zr2 Zr5 140.17(7) . . ?
Zr6 Zr2 Zr5 59.80(3) . . ?
C2 Zr2 Zr6 44.83(3) . 2 ?
Cl23 Zr2 Zr6 94.27(7) . 2 ?
Cl29 Zr2 Zr6 139.92(8) . 2 ?
Cl28 Zr2 Zr6 50.24(6) . 2 ?
Cl26 Zr2 Zr6 134.72(8) . 2 ?
Cl25 Zr2 Zr6 93.48(7) . 2 ?
Zr6 Zr2 Zr6 89.74(4) . 2 ?
Zr5 Zr2 Zr6 59.95(3) . 2 ?
C2 Zr2 Zr5 44.88(2) . 2 ?
Cl23 Zr2 Zr5 139.80(7) . 2 ?
Cl29 Zr2 Zr5 92.87(7) . 2 ?
Cl28 Zr2 Zr5 93.98(7) . 2 ?
Cl26 Zr2 Zr5 136.14(7) . 2 ?
Cl25 Zr2 Zr5 50.38(6) . 2 ?
Zr6 Zr2 Zr5 59.97(3) . 2 ?
Zr5 Zr2 Zr5 89.79(3) . 2 ?
Zr6 Zr2 Zr5 59.73(3) 2 2 ?
C1 Zr3 Cl12 94.85(6) . . ?
C1 Zr3 Cl15 95.57(6) . 2_544 ?
Cl12 Zr3 Cl15 89.65(9) . 2_544 ?
C1 Zr3 Cl17 94.91(6) . . ?
Cl12 Zr3 Cl17 87.44(9) . . ?
Cl15 Zr3 Cl17 169.33(8) 2_544 . ?
C1 Zr3 Cl14 95.59(6) . . ?
Cl12 Zr3 Cl14 169.48(8) . . ?
Cl15 Zr3 Cl14 90.61(9) 2_544 . ?
Cl17 Zr3 Cl14 90.39(9) . . ?
C1 Zr3 Cl11 179.54(7) . . ?
Cl12 Zr3 Cl11 85.56(9) . . ?
Cl15 Zr3 Cl11 84.23(8) 2_544 . ?
Cl17 Zr3 Cl11 85.31(8) . . ?
Cl14 Zr3 Cl11 84.00(9) . . ?
C1 Zr3 Zr4 45.03(2) . 2_544 ?
Cl12 Zr3 Zr4 94.31(7) . 2_544 ?
Cl15 Zr3 Zr4 50.55(6) 2_544 2_544 ?
Cl17 Zr3 Zr4 139.93(7) . 2_544 ?
Cl14 Zr3 Zr4 93.97(6) . 2_544 ?
Cl11 Zr3 Zr4 134.76(7) . 2_544 ?
C1 Zr3 Zr1 45.16(2) . 2_544 ?
Cl12 Zr3 Zr1 140.00(7) . 2_544 ?
Cl15 Zr3 Zr1 94.62(6) 2_544 2_544 ?
Cl17 Zr3 Zr1 94.21(7) . 2_544 ?
Cl14 Zr3 Zr1 50.43(6) . 2_544 ?
Cl11 Zr3 Zr1 134.43(7) . 2_544 ?
Zr4 Zr3 Zr1 60.03(3) 2_544 2_544 ?
C1 Zr3 Zr4 44.68(2) . . ?
Cl12 Zr3 Zr4 92.57(7) . . ?
Cl15 Zr3 Zr4 140.24(7) 2_544 . ?
Cl17 Zr3 Zr4 50.24(6) . . ?
Cl14 Zr3 Zr4 93.95(7) . . ?
Cl11 Zr3 Zr4 135.53(7) . . ?
Zr4 Zr3 Zr4 89.71(3) 2_544 . ?
Zr1 Zr3 Zr4 59.99(3) 2_544 . ?
C1 Zr3 Zr1 44.93(2) . . ?
Cl12 Zr3 Zr1 49.93(6) . . ?
Cl15 Zr3 Zr1 93.24(7) 2_544 . ?
Cl17 Zr3 Zr1 92.73(7) . . ?
Cl14 Zr3 Zr1 140.52(7) . . ?
Cl11 Zr3 Zr1 135.48(7) . . ?
Zr4 Zr3 Zr1 60.06(3) 2_544 . ?
Zr1 Zr3 Zr1 90.09(3) 2_544 . ?
Zr4 Zr3 Zr1 59.69(3) . . ?
C1 Zr4 Cl13 95.30(7) . . ?
C1 Zr4 Cl15 95.69(6) . . ?
Cl13 Zr4 Cl15 90.43(9) . . ?
C1 Zr4 Cl17 95.17(7) . . ?
Cl13 Zr4 Cl17 88.35(9) . . ?
Cl15 Zr4 Cl17 169.14(9) . . ?
C1 Zr4 Cl16 95.60(7) . . ?
Cl13 Zr4 Cl16 169.05(9) . . ?
Cl15 Zr4 Cl16 89.51(9) . . ?
Cl17 Zr4 Cl16 89.65(9) . . ?
C1 Zr4 Cl18 179.65(7) . . ?
Cl13 Zr4 Cl18 84.74(10) . . ?
Cl15 Zr4 Cl18 83.97(9) . . ?
Cl17 Zr4 Cl18 85.17(9) . . ?
Cl16 Zr4 Cl18 84.37(9) . . ?
C1 Zr4 Zr3 45.32(2) . 2_544 ?
Cl13 Zr4 Zr3 95.21(6) . 2_544 ?
Cl15 Zr4 Zr3 50.38(6) . 2_544 ?
Cl17 Zr4 Zr3 140.48(7) . 2_544 ?
Cl16 Zr4 Zr3 93.18(7) . 2_544 ?
Cl18 Zr4 Zr3 134.33(7) . 2_544 ?
C1 Zr4 Zr1 45.27(3) . . ?
Cl13 Zr4 Zr1 140.53(7) . . ?
Cl15 Zr4 Zr1 94.63(7) . . ?
Cl17 Zr4 Zr1 93.16(7) . . ?
Cl16 Zr4 Zr1 50.34(6) . . ?
Cl18 Zr4 Zr1 134.71(8) . . ?
Zr3 Zr4 Zr1 60.20(3) 2_544 . ?
C1 Zr4 Zr1 45.12(3) . 2_544 ?
Cl13 Zr4 Zr1 50.21(7) . 2_544 ?
Cl15 Zr4 Zr1 93.38(6) . 2_544 ?
Cl17 Zr4 Zr1 94.13(7) . 2_544 ?
Cl16 Zr4 Zr1 140.72(7) . 2_544 ?
Cl18 Zr4 Zr1 134.90(8) . 2_544 ?
Zr3 Zr4 Zr1 60.39(3) 2_544 2_544 ?
Zr1 Zr4 Zr1 90.39(3) . 2_544 ?
C1 Zr4 Zr3 44.97(2) . . ?
Cl13 Zr4 Zr3 92.27(7) . . ?
Cl15 Zr4 Zr3 140.65(7) . . ?
Cl17 Zr4 Zr3 50.21(6) . . ?
Cl16 Zr4 Zr3 94.71(7) . . ?
Cl18 Zr4 Zr3 135.37(7) . . ?
Zr3 Zr4 Zr3 90.29(3) 2_544 . ?
Zr1 Zr4 Zr3 60.27(3) . . ?
Zr1 Zr4 Zr3 59.92(3) 2_544 . ?
C2 Zr5 Cl23 95.07(6) . . ?
C2 Zr5 Cl22 95.38(7) . . ?
Cl23 Zr5 Cl22 88.64(9) . . ?
C2 Zr5 Cl25 95.53(7) . 2 ?
Cl23 Zr5 Cl25 169.34(9) . 2 ?
Cl22 Zr5 Cl25 89.27(9) . 2 ?
C2 Zr5 Cl24 94.91(6) . 2 ?
Cl23 Zr5 Cl24 90.76(9) . 2 ?
Cl22 Zr5 Cl24 169.70(9) . 2 ?
Cl25 Zr5 Cl24 89.44(10) 2 2 ?
C2 Zr5 Cl21 178.35(7) . . ?
Cl23 Zr5 Cl21 83.84(8) . . ?
Cl22 Zr5 Cl21 85.85(9) . . ?
Cl25 Zr5 Cl21 85.58(8) 2 . ?
Cl24 Zr5 Cl21 83.87(9) 2 . ?
C2 Zr5 Zr6 45.06(2) . . ?
Cl23 Zr5 Zr6 92.87(7) . . ?
Cl22 Zr5 Zr6 50.32(6) . . ?
Cl25 Zr5 Zr6 93.83(7) 2 . ?
Cl24 Zr5 Zr6 139.97(6) 2 . ?
Cl21 Zr5 Zr6 136.15(8) . . ?
C2 Zr5 Zr6 44.89(2) . 2 ?
Cl23 Zr5 Zr6 94.30(6) . 2 ?
Cl22 Zr5 Zr6 140.27(7) . 2 ?
Cl25 Zr5 Zr6 93.99(7) 2 2 ?
Cl24 Zr5 Zr6 50.02(6) 2 2 ?
Cl21 Zr5 Zr6 133.88(8) . 2 ?
Zr6 Zr5 Zr6 89.95(3) . 2 ?
C2 Zr5 Zr2 45.12(2) . . ?
Cl23 Zr5 Zr2 49.95(6) . . ?
Cl22 Zr5 Zr2 93.82(7) . . ?
Cl25 Zr5 Zr2 140.66(7) 2 . ?
Cl24 Zr5 Zr2 93.65(6) 2 . ?
Cl21 Zr5 Zr2 133.76(7) . . ?
Zr6 Zr5 Zr2 60.07(3) . . ?
Zr6 Zr5 Zr2 60.05(3) 2 . ?
C2 Zr5 Zr2 45.09(2) . 2 ?
Cl23 Zr5 Zr2 140.15(7) . 2 ?
Cl22 Zr5 Zr2 93.77(7) . 2 ?
Cl25 Zr5 Zr2 50.45(6) 2 2 ?
Cl24 Zr5 Zr2 93.28(7) 2 2 ?
Cl21 Zr5 Zr2 136.01(7) . 2 ?
Zr6 Zr5 Zr2 60.13(3) . 2 ?
Zr6 Zr5 Zr2 59.94(3) 2 2 ?
Zr2 Zr5 Zr2 90.21(3) . 2 ?
C2 Zr6 Cl24 95.48(7) . . ?
C2 Zr6 Cl22 95.55(7) . . ?
Cl24 Zr6 Cl22 168.97(10) . . ?
C2 Zr6 Cl29 95.63(7) . . ?
Cl24 Zr6 Cl29 88.08(9) . . ?
Cl22 Zr6 Cl29 90.76(9) . . ?
C2 Zr6 Cl28 95.51(7) . 2 ?
Cl24 Zr6 Cl28 88.91(9) . 2 ?
Cl22 Zr6 Cl28 90.11(8) . 2 ?
Cl29 Zr6 Cl28 168.69(10) . 2 ?
C2 Zr6 Cl27 179.45(8) . . ?
Cl24 Zr6 Cl27 84.35(9) . . ?
Cl22 Zr6 Cl27 84.62(8) . . ?
Cl29 Zr6 Cl27 84.88(9) . . ?
Cl28 Zr6 Cl27 83.97(9) 2 . ?
C2 Zr6 Zr5 45.11(2) . . ?
Cl24 Zr6 Zr5 140.59(7) . . ?
Cl22 Zr6 Zr5 50.44(7) . . ?
Cl29 Zr6 Zr5 94.82(7) . . ?
Cl28 Zr6 Zr5 94.43(7) 2 . ?
Cl27 Zr6 Zr5 135.06(6) . . ?
C2 Zr6 Zr2 45.17(3) . . ?
Cl24 Zr6 Zr2 93.75(6) . . ?
Cl22 Zr6 Zr2 93.97(7) . . ?
Cl29 Zr6 Zr2 50.48(7) . . ?
Cl28 Zr6 Zr2 140.67(8) 2 . ?
Cl27 Zr6 Zr2 135.35(7) . . ?
Zr5 Zr6 Zr2 60.14(3) . . ?
C2 Zr6 Zr5 44.94(2) . 2 ?
Cl24 Zr6 Zr5 50.54(7) . 2 ?
Cl22 Zr6 Zr5 140.49(8) . 2 ?
Cl29 Zr6 Zr5 93.14(6) . 2 ?
Cl28 Zr6 Zr5 93.36(7) 2 2 ?
Cl27 Zr6 Zr5 134.89(7) . 2 ?
Zr5 Zr6 Zr5 90.05(3) . 2 ?
Zr2 Zr6 Zr5 60.08(3) . 2 ?
C2 Zr6 Zr2 45.09(3) . 2 ?
Cl24 Zr6 Zr2 93.97(7) . 2 ?
Cl22 Zr6 Zr2 93.86(7) . 2 ?
Cl29 Zr6 Zr2 140.71(8) . 2 ?
Cl28 Zr6 Zr2 50.42(7) 2 2 ?
Cl27 Zr6 Zr2 134.39(8) . 2 ?
Zr5 Zr6 Zr2 60.14(3) . 2 ?
Zr2 Zr6 Zr2 90.26(4) . 2 ?
Zr5 Zr6 Zr2 60.00(3) 2 2 ?
Zr4 C1 Zr4 180.0 2_544 . ?
Zr4 C1 Zr3 90.35(3) 2_544 2_544 ?
Zr4 C1 Zr3 89.65(3) . 2_544 ?
Zr4 C1 Zr3 89.65(3) 2_544 . ?
Zr4 C1 Zr3 90.35(3) . . ?
Zr3 C1 Zr3 180.0 2_544 . ?
Zr4 C1 Zr1 90.14(4) 2_544 . ?
Zr4 C1 Zr1 89.86(4) . . ?
Zr3 C1 Zr1 89.77(4) 2_544 . ?
Zr3 C1 Zr1 90.23(4) . . ?
Zr4 C1 Zr1 89.86(4) 2_544 2_544 ?
Zr4 C1 Zr1 90.14(4) . 2_544 ?
Zr3 C1 Zr1 90.23(4) 2_544 2_544 ?
Zr3 C1 Zr1 89.77(4) . 2_544 ?
Zr1 C1 Zr1 180.0 . 2_544 ?
Zr6 C2 Zr6 180.0 2 . ?
Zr6 C2 Zr5 89.83(3) 2 2 ?
Zr6 C2 Zr5 90.17(3) . 2 ?
Zr6 C2 Zr5 90.17(3) 2 . ?
Zr6 C2 Zr5 89.83(3) . . ?
Zr5 C2 Zr5 180.0 2 . ?
Zr6 C2 Zr2 89.93(4) 2 2 ?
Zr6 C2 Zr2 90.07(4) . 2 ?
Zr5 C2 Zr2 89.96(3) 2 2 ?
Zr5 C2 Zr2 90.04(3) . 2 ?
Zr6 C2 Zr2 90.07(4) 2 . ?
Zr6 C2 Zr2 89.93(4) . . ?
Zr5 C2 Zr2 90.04(3) 2 . ?
Zr5 C2 Zr2 89.96(3) . . ?
Zr2 C2 Zr2 180.0 2 . ?
Zr3 Cl12 Zr1 80.31(8) . . ?
Zr4 Cl13 Zr1 79.75(9) . 2_544 ?
Zr3 Cl14 Zr1 79.19(8) . 2_544 ?
Zr3 Cl15 Zr4 79.07(8) 2_544 . ?
Zr1 Cl16 Zr4 79.21(8) . . ?
Zr3 Cl17 Zr4 79.56(7) . . ?
Zr6 Cl22 Zr5 79.24(8) . . ?
Zr2 Cl23 Zr5 80.03(8) . . ?
Zr6 Cl24 Zr5 79.44(8) . 2 ?
Zr5 Cl25 Zr2 79.17(7) 2 . ?
Zr6 Cl28 Zr2 79.34(8) 2 . ?
Zr6 Cl29 Zr2 79.31(9) . . ?
C12 N11 C14 109.4(9) . . ?
C12 N11 C13 124.6(10) . . ?
C14 N11 C13 126.0(10) . . ?
C12 N12 C15 108.5(9) . . ?
C12 N12 C16 125.1(9) . . ?
C15 N12 C16 126.4(8) . . ?
N12 C12 N11 109.1(9) . . ?
N11 C14 C15 108.8(10) . . ?
C14 C15 N12 104.2(9) . . ?
N12 C16 C11 112.4(8) . . ?
C24 N21 C21 122.7(13) . . ?
C24 N21 C23 129.9(16) . . ?
C21 N21 C23 107.3(13) . . ?
C22 C23 N21 110.0(15) . . ?
C23 C22 N22 105.3(13) . . ?
N22 C21 N21 106.3(13) . . ?
C21 N22 C25 123.7(16) . . ?
C21 N22 C22 110.6(13) . . ?
C25 N22 C22 125.6(15) . . ?
N22 C25 C26 107.1(16) . . ?
C23' N21' C21' 106.9(14) . . ?
C23' N21' C24' 129.4(17) . . ?
C21' N21' C24' 123.7(16) . . ?
N21' C23' C22' 110.1(15) . . ?
N22' C22' C23' 105.0(12) . . ?
N21' C21' N22' 106.1(12) . . ?
C21' N22' C22' 111.4(12) . . ?
C21' N22' C25' 124.2(13) . . ?
C22' N22' C25' 124.4(13) . . ?
C26' C25' N22' 106.2(14) . . ?
C33 N31 C32 108.9(8) . . ?
C33 N31 C35 125.9(9) . . ?
C32 N31 C35 125.2(9) . . ?
N32 C31 C32 106.4(9) . . ?
C33 N32 C31 108.3(9) . . ?
C33 N32 C36 125.7(8) . . ?
C31 N32 C36 125.9(9) . . ?
N31 C32 C31 107.5(9) . . ?
N31 C33 N32 109.0(9) . . ?
N32 C36 C34 113.9(9) . . ?
C46 N41 C44 107.4(9) . . ?
C46 N41 C43 126.3(10) . . ?
C44 N41 C43 126.3(10) . . ?
C46 N42 C45 107.2(9) . . ?
C46 N42 C41 122.1(9) . . ?
C45 N42 C41 130.5(10) . . ?
N41 C46 N42 109.5(10) . . ?
N41 C43 C42 113.9(10) . . ?
C45 C44 N41 105.9(11) . . ?
C44 C45 N42 110.0(11) . . ?
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
Zr1 C1 2.2996(10) . ?
Zr1 Cl12 2.528(3) . ?
Zr1 Cl13 2.534(3) 2_544 ?
Zr1 Cl16 2.537(3) . ?
Zr1 Cl14 2.545(3) 2_544 ?
Zr1 Cl19 2.594(3) . ?
Zr1 Zr4 3.237(2) . ?
Zr1 Zr3 3.2428(14) 2_544 ?
Zr1 Zr4 3.2452(13) 2_544 ?
Zr1 Zr3 3.2560(15) . ?
Zr2 C2 2.2994(10) . ?
Zr2 Cl23 2.522(3) . ?
Zr2 Cl29 2.545(3) . ?
Zr2 Cl28 2.546(3) . ?
Zr2 Cl26 2.547(3) . ?
Zr2 Cl25 2.549(3) . ?
Zr2 Zr6 3.2425(13) . ?
Zr2 Zr5 3.2449(13) . ?
Zr2 Zr6 3.247(2) 2 ?
Zr2 Zr5 3.2470(14) 2 ?
Zr3 C1 2.2958(9) . ?
Zr3 Cl12 2.521(3) . ?
Zr3 Cl15 2.533(3) 2_544 ?
Zr3 Cl17 2.538(3) . ?
Zr3 Cl14 2.543(3) . ?
Zr3 Cl11 2.601(2) . ?
Zr3 Zr4 3.2286(14) 2_544 ?
Zr3 Zr1 3.2428(14) 2_544 ?
Zr3 Zr4 3.2483(14) . ?
Zr4 C1 2.2841(10) . ?
Zr4 Cl13 2.528(3) . ?
Zr4 Cl15 2.539(3) . ?
Zr4 Cl17 2.539(3) . ?
Zr4 Cl16 2.541(3) . ?
Zr4 Cl18 2.591(3) . ?
Zr4 Zr3 3.2286(14) 2_544 ?
Zr4 Zr1 3.2452(13) 2_544 ?
Zr5 C2 2.2910(9) . ?
Zr5 Cl23 2.525(3) . ?
Zr5 Cl22 2.538(3) . ?
Zr5 Cl25 2.547(3) 2 ?
Zr5 Cl24 2.547(3) 2 ?
Zr5 Cl21 2.569(2) . ?
Zr5 Zr6 3.2337(14) . ?
Zr5 Zr6 3.2435(14) 2 ?
Zr5 Zr2 3.2470(14) 2 ?
Zr6 C2 2.2890(10) . ?
Zr6 Cl24 2.528(3) . ?
Zr6 Cl22 2.533(3) . ?
Zr6 Cl29 2.535(3) . ?
Zr6 Cl28 2.540(3) 2 ?
Zr6 Cl27 2.612(3) . ?
Zr6 Zr5 3.2435(14) 2 ?
Zr6 Zr2 3.247(2) 2 ?
C1 Zr4 2.2841(10) 2_544 ?
C1 Zr3 2.2958(9) 2_544 ?
C1 Zr1 2.2996(10) 2_544 ?
C2 Zr6 2.2890(10) 2 ?
C2 Zr5 2.2910(9) 2 ?
C2 Zr2 2.2994(10) 2 ?
Cl13 Zr1 2.534(3) 2_544 ?
Cl14 Zr1 2.545(3) 2_544 ?
Cl15 Zr3 2.533(3) 2_544 ?
Cl24 Zr5 2.547(3) 2 ?
Cl25 Zr5 2.547(3) 2 ?
Cl28 Zr6 2.540(3) 2 ?
C11 C16 1.522(12) . ?
N11 C12 1.327(12) . ?
N11 C14 1.329(12) . ?
N11 C13 1.473(12) . ?
N12 C12 1.311(11) . ?
N12 C15 1.414(11) . ?
N12 C16 1.481(11) . ?
C14 C15 1.372(13) . ?
C24 N21 1.51(2) . ?
N21 C21 1.40(2) . ?
N21 C23 1.37(2) . ?
C23 C22 1.35(2) . ?
C22 N22 1.40(2) . ?
C21 N22 1.35(2) . ?
N22 C25 1.54(2) . ?
C25 C26 1.57(2) . ?
C24' N21' 1.48(2) . ?
N21' C23' 1.37(2) . ?
N21' C21' 1.41(2) . ?
C23' C22' 1.35(2) . ?
C22' N22' 1.40(2) . ?
C21' N22' 1.33(2) . ?
N22' C25' 1.54(2) . ?
C25' C26' 1.56(2) . ?
N31 C33 1.322(11) . ?
N31 C32 1.356(11) . ?
N31 C35 1.472(11) . ?
C31 N32 1.369(11) . ?
C31 C32 1.376(13) . ?
N32 C33 1.342(11) . ?
N32 C36 1.456(11) . ?
C34 C36 1.489(13) . ?
N41 C46 1.317(11) . ?
N41 C44 1.407(13) . ?
N41 C43 1.481(13) . ?
C41 N42 1.460(11) . ?
N42 C46 1.331(12) . ?
N42 C45 1.352(12) . ?
C42 C43 1.501(14) . ?
C44 C45 1.312(14) . ?
