#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323547.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_4323547
loop_
_publ_author_name
'Linfeng Chen'
'F. Albert Cotton'
'William A. Wojtczak'
_publ_section_title
;
 Synthesis and Structural Characterization of Compounds Containing the
 [Zr6Cl18H5]3- Cluster Anion. Determination of the Number of Cluster
 Hydrogen Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4047
_journal_page_last               4054
_journal_paper_doi               10.1021/ic960173i
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source
;
reduction of ZrCl4 with HSnBu3 followed by addition of [Ph4P]Cl
;
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         '3(C24 H20 P 1+), H5 Cl18 Zr6 3-,3(C H2 Cl2)'
_chemical_formula_structural     '[(C6 H5)4 P]3 [Zr6 Cl18 H5] 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H71 Cl24 P3 Zr6'
_chemical_formula_weight         2463.35
_chemical_melting_point          ?
_chemical_name_systematic
; 
 tris(tetraphenylphosphonium) dodecakis-/m-chloro-hexachloro-
 pentahydrido-hexa-zirconium tris(dicloromethane solvate) 
;
_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   'difmap for cluster hydrogen,geom for other'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.31(1)
_cell_angle_beta                 112.07(2)
_cell_angle_gamma                82.06(2)
_cell_formula_units_Z            2
_cell_length_a                   15.993(3)
_cell_length_b                   22.237(3)
_cell_length_c                   14.670(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      23
_cell_volume                     4783.9(18)
_computing_cell_refinement       'Enraf-Nonius CAD4 version 5.0'
_computing_data_collection       'Enraf-Nonius CAD4 version 5.0'
_computing_data_reduction        'Enraf-Nonius CAD4 SDP'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega - theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13000
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        5.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   'empirical via psi scans'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         12456
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+9.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_obs         0.0963
_reflns_number_observed          9573
_reflns_number_total             12462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960173i_2.cif
_cod_data_source_block           2a.3CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+9.0819P] 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^)+(0.0524P)^2^+9.0819P] 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        4784(2)
_cod_database_code               4323547
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 0.48339(3) 0.08813(2) 0.60295(4) 0.03927(14) Uani 1 d . .
Zr2 Zr 0.43735(4) -0.05812(2) 0.58362(4) 0.04072(14) Uani 1 d . .
Zr3 Zr 0.65029(3) -0.02814(2) 0.61744(4) 0.04120(15) Uani 1 d . .
Cl1 Cl 0.27320(10) -0.02957(7) 0.46669(12) 0.0550(4) Uani 1 d . .
Cl2 Cl 0.64255(10) 0.06478(7) 0.73337(11) 0.0576(4) Uani 1 d . .
Cl3 Cl 0.32392(10) 0.12483(7) 0.48271(11) 0.0554(4) Uani 1 d . .
Cl4 Cl 0.41735(11) 0.03135(6) 0.69982(11) 0.0529(4) Uani 1 d . .
Cl5 Cl 0.54841(11) 0.15590(6) 0.52041(11) 0.0531(4) Uani 1 d . .
Cl6 Cl 0.59211(10) -0.09023(7) 0.71490(11) 0.0557(4) Uani 1 d . .
Cl7 Cl 0.80507(10) -0.05638(8) 0.73880(11) 0.0648(4) Uani 1 d . .
Cl8 Cl 0.46309(11) 0.17808(6) 0.70987(11) 0.0563(4) Uani 1 d . .
Cl9 Cl 0.37463(12) -0.12084(7) 0.66721(12) 0.0632(4) Uani 1 d . .
Zr11 Zr 0.93263(3) 0.48469(2) 0.11692(4) 0.04093(15) Uani 1 d . .
Zr12 Zr 1.00708(4) 0.60505(2) 0.05499(4) 0.04307(15) Uani 1 d . .
Zr13 Zr 1.14904(3) 0.47393(2) 0.12119(4) 0.03915(14) Uani 1 d . .
Cl11 Cl 1.16515(10) 0.58377(7) 0.18667(11) 0.0547(4) Uani 1 d . .
Cl12 Cl 1.08698(9) 0.45633(7) 0.25324(10) 0.0532(4) Uani 1 d . .
Cl13 Cl 0.76980(9) 0.51008(8) -0.00520(11) 0.0580(4) Uani 1 d . .
Cl14 Cl 0.93949(11) 0.59508(7) 0.18445(11) 0.0579(4) Uani 1 d . .
Cl15 Cl 0.84857(10) 0.63955(7) -0.06941(12) 0.0599(4) Uani 1 d . .
Cl16 Cl 0.92230(11) 0.37168(7) 0.06792(11) 0.0575(4) Uani 1 d . .
Cl17 Cl 1.30309(10) 0.44993(8) 0.24775(11) 0.0620(4) Uani 1 d . .
Cl18 Cl 0.86057(11) 0.47097(8) 0.23602(11) 0.0651(4) Uani 1 d . .
Cl19 Cl 1.01961(14) 0.71273(7) 0.11304(15) 0.0804(5) Uani 1 d . .
P1 P 0.80311(10) 0.31835(7) 0.44612(11) 0.0472(4) Uani 1 d . .
C11 C 0.7105(4) 0.3628(2) 0.4690(4) 0.0493(14) Uani 1 d . .
C12 C 0.7147(4) 0.3737(3) 0.5652(5) 0.060(2) Uani 1 d . .
H12A H 0.7664(4) 0.3589(3) 0.6168(5) 0.072 Uiso 1 calc R .
C13 C 0.6434(5) 0.4060(3) 0.5848(6) 0.074(2) Uani 1 d . .
H13A H 0.6473(5) 0.4144(3) 0.6495(6) 0.089 Uiso 1 calc R .
C14 C 0.5673(6) 0.4255(3) 0.5088(7) 0.085(2) Uani 1 d . .
H14A H 0.5178(6) 0.4458(3) 0.5219(7) 0.102 Uiso 1 calc R .
C15 C 0.5616(5) 0.4160(4) 0.4136(6) 0.088(2) Uani 1 d . .
H15 H 0.5093(5) 0.4308(4) 0.3626(6) 0.106 Uiso 1 calc R .
C16 C 0.6340(5) 0.3843(3) 0.3927(5) 0.069(2) Uani 1 d . .
H16 H 0.6307(5) 0.3778(3) 0.3279(5) 0.083 Uiso 1 calc R .
C21 C 0.8362(4) 0.2546(3) 0.5230(4) 0.0457(14) Uani 1 d . .
C22 C 0.7711(4) 0.2254(3) 0.5365(4) 0.055(2) Uani 1 d . .
H22 H 0.7100(4) 0.2396(3) 0.5060(4) 0.066 Uiso 1 calc R .
C23 C 0.7948(5) 0.1761(3) 0.5939(5) 0.060(2) Uani 1 d . .
H23 H 0.7504(5) 0.1570(3) 0.6026(5) 0.072 Uiso 1 calc R .
C24 C 0.8842(5) 0.1553(3) 0.6383(5) 0.074(2) Uani 1 d . .
H24 H 0.9009(5) 0.1212(3) 0.6761(5) 0.088 Uiso 1 calc R .
C25 C 0.9497(5) 0.1846(4) 0.6274(6) 0.084(2) Uani 1 d . .
H25 H 1.0108(5) 0.1710(4) 0.6589(6) 0.101 Uiso 1 calc R .
C26 C 0.9249(5) 0.2337(3) 0.5703(5) 0.073(2) Uani 1 d . .
H26 H 0.9697(5) 0.2535(3) 0.5634(5) 0.087 Uiso 1 calc R .
C31 C 0.7675(4) 0.2926(3) 0.3187(4) 0.0486(14) Uani 1 d . .
C32 C 0.7264(5) 0.2393(3) 0.2878(4) 0.062(2) Uani 1 d . .
H32 H 0.7193(5) 0.2160(3) 0.3333(4) 0.074 Uiso 1 calc R .
C33 C 0.6965(5) 0.2212(3) 0.1902(5) 0.069(2) Uani 1 d . .
H33 H 0.6688(5) 0.1857(3) 0.1696(5) 0.083 Uiso 1 calc R .
C34 C 0.7068(5) 0.2549(3) 0.1229(5) 0.070(2) Uani 1 d . .
H34 H 0.6866(5) 0.2422(3) 0.0567(5) 0.084 Uiso 1 calc R .
C35 C 0.7476(5) 0.3079(3) 0.1533(5) 0.071(2) Uani 1 d . .
H35 H 0.7549(5) 0.3306(3) 0.1071(5) 0.085 Uiso 1 calc R .
C36 C 0.7773(5) 0.3275(3) 0.2498(5) 0.061(2) Uani 1 d . .
H36 H 0.8037(5) 0.3636(3) 0.2695(5) 0.074 Uiso 1 calc R .
C41 C 0.8974(4) 0.3600(3) 0.4731(5) 0.055(2) Uani 1 d . .
C42 C 0.9083(5) 0.4109(3) 0.5376(5) 0.069(2) Uani 1 d . .
H42 H 0.8633(5) 0.4263(3) 0.5619(5) 0.083 Uiso 1 calc R .
C43 C 0.9870(6) 0.4379(4) 0.5645(5) 0.086(2) Uani 1 d . .
H43 H 0.9955(6) 0.4715(4) 0.6085(5) 0.103 Uiso 1 calc R .
C44 C 1.0517(5) 0.4169(4) 0.5286(7) 0.088(2) Uani 1 d . .
H44 H 1.1044(5) 0.4359(4) 0.5481(7) 0.106 Uiso 1 calc R .
C45 C 1.0414(5) 0.3685(4) 0.4647(7) 0.098(3) Uani 1 d . .
H45 H 1.0861(5) 0.3547(4) 0.4392(7) 0.118 Uiso 1 calc R .
C46 C 0.9648(5) 0.3397(3) 0.4373(6) 0.080(2) Uani 1 d . .
H46 H 0.9583(5) 0.3060(3) 0.3938(6) 0.096 Uiso 1 calc R .
P2 P 0.80385(11) 0.03204(7) 0.09594(11) 0.0497(4) Uani 1 d . .
C51 C 0.6853(4) 0.0589(2) 0.0612(4) 0.0485(14) Uani 1 d . .
C52 C 0.6439(5) 0.0997(3) -0.0130(4) 0.063(2) Uani 1 d . .
H52 H 0.6775(5) 0.1146(3) -0.0439(4) 0.075 Uiso 1 calc R .
C53 C 0.5522(5) 0.1178(3) -0.0401(5) 0.073(2) Uani 1 d . .
H53 H 0.5232(5) 0.1438(3) -0.0916(5) 0.088 Uiso 1 calc R .
C54 C 0.5032(5) 0.0979(4) 0.0078(6) 0.079(2) Uani 1 d . .
H54 H 0.4420(5) 0.1119(4) -0.0095(6) 0.094 Uiso 1 calc R .
C55 C 0.5436(5) 0.0579(3) 0.0805(5) 0.070(2) Uani 1 d . .
H55 H 0.5098(5) 0.0444(3) 0.1125(5) 0.084 Uiso 1 calc R .
C56 C 0.6345(4) 0.0373(3) 0.1069(4) 0.054(2) Uani 1 d . .
H56 H 0.6616(4) 0.0089(3) 0.1552(4) 0.065 Uiso 1 calc R .
C61 C 0.8115(4) -0.0472(3) 0.0645(4) 0.0500(15) Uani 1 d . .
C62 C 0.8729(5) -0.0889(3) 0.1306(5) 0.074(2) Uani 1 d . .
H62 H 0.9103(5) -0.0753(3) 0.1926(5) 0.088 Uiso 1 calc R .
C63 C 0.8779(6) -0.1498(3) 0.1038(6) 0.084(2) Uani 1 d . .
H63 H 0.9179(6) -0.1775(3) 0.1481(6) 0.101 Uiso 1 calc R .
C64 C 0.8246(5) -0.1696(3) 0.0126(6) 0.077(2) Uani 1 d . .
H64 H 0.8303(5) -0.2107(3) -0.0059(6) 0.093 Uiso 1 calc R .
C65 C 0.7629(6) -0.1299(3) -0.0519(6) 0.089(3) Uani 1 d . .
H65 H 0.7253(6) -0.1439(3) -0.1135(6) 0.106 Uiso 1 calc R .
C66 C 0.7566(5) -0.0691(3) -0.0251(5) 0.079(2) Uani 1 d . .
H66 H 0.7141(5) -0.0422(3) -0.0690(5) 0.094 Uiso 1 calc R .
C71 C 0.8665(4) 0.0460(3) 0.2243(4) 0.0526(15) Uani 1 d . .
C72 C 0.9601(5) 0.0383(4) 0.2562(5) 0.078(2) Uani 1 d . .
H72 H 0.9886(5) 0.0275(4) 0.2113(5) 0.093 Uiso 1 calc R .
C73 C 1.0116(5) 0.0467(4) 0.3554(6) 0.097(3) Uani 1 d . .
H73 H 1.0746(5) 0.0401(4) 0.3776(6) 0.116 Uiso 1 calc R .
C74 C 0.9686(6) 0.0648(5) 0.4214(6) 0.099(3) Uani 1 d . .
H74 H 1.0028(6) 0.0713(5) 0.4879(6) 0.119 Uiso 1 calc R .
C75 C 0.8763(5) 0.0732(4) 0.3887(5) 0.089(2) Uani 1 d . .
H75 H 0.8475(5) 0.0848(4) 0.4332(5) 0.107 Uiso 1 calc R .
C76 C 0.8256(4) 0.0647(3) 0.2912(5) 0.067(2) Uani 1 d . .
H76 H 0.7627(4) 0.0717(3) 0.2697(5) 0.080 Uiso 1 calc R .
C81 C 0.8501(4) 0.0718(3) 0.0296(4) 0.054(2) Uani 1 d . .
C82 C 0.8639(5) 0.0473(3) -0.0539(5) 0.074(2) Uani 1 d . .
H82 H 0.8542(5) 0.0071(3) -0.0742(5) 0.089 Uiso 1 calc R .
C83 C 0.8921(6) 0.0822(4) -0.1077(6) 0.096(3) Uani 1 d . .
H83 H 0.8998(6) 0.0657(4) -0.1650(6) 0.115 Uiso 1 calc R .
C84 C 0.9087(6) 0.1400(4) -0.0777(7) 0.097(3) Uani 1 d . .
H84 H 0.9289(6) 0.1627(4) -0.1140(7) 0.116 Uiso 1 calc R .
C85 C 0.8964(6) 0.1657(4) 0.0045(7) 0.097(3) Uani 1 d . .
H85 H 0.9075(6) 0.2057(4) 0.0240(7) 0.116 Uiso 1 calc R .
C86 C 0.8668(6) 0.1314(3) 0.0599(6) 0.083(2) Uani 1 d . .
H86 H 0.8584(6) 0.1485(3) 0.1165(6) 0.099 Uiso 1 calc R .
P3 P 0.44476(10) 0.37809(7) 0.77383(11) 0.0481(4) Uani 1 d . .
C91 C 0.5550(4) 0.3421(3) 0.7828(4) 0.0453(14) Uani 1 d . .
C92 C 0.6312(4) 0.3509(3) 0.8674(5) 0.062(2) Uani 1 d . .
H92 H 0.6261(4) 0.3773(3) 0.9184(5) 0.074 Uiso 1 calc R .
C93 C 0.7141(4) 0.3198(3) 0.8746(5) 0.069(2) Uani 1 d . .
H93 H 0.7649(4) 0.3255(3) 0.9309(5) 0.082 Uiso 1 calc R .
C94 C 0.7227(5) 0.2811(3) 0.8011(6) 0.072(2) Uani 1 d . .
H94 H 0.7789(5) 0.2603(3) 0.8072(6) 0.086 Uiso 1 calc R .
C95 C 0.6492(5) 0.2729(3) 0.7187(6) 0.071(2) Uani 1 d . .
H95 H 0.6552(5) 0.2462(3) 0.6683(6) 0.086 Uiso 1 calc R .
C96 C 0.5654(4) 0.3037(3) 0.7086(5) 0.059(2) Uani 1 d . .
H96 H 0.5157(4) 0.2983(3) 0.6509(5) 0.071 Uiso 1 calc R .
C101 C 0.4526(4) 0.4548(3) 0.8225(4) 0.0502(14) Uani 1 d . .
C102 C 0.5196(4) 0.4875(3) 0.8207(5) 0.061(2) Uani 1 d . .
H102 H 0.5635(4) 0.4687(3) 0.7969(5) 0.073 Uiso 1 calc R .
C103 C 0.5217(5) 0.5471(3) 0.8535(5) 0.068(2) Uani 1 d . .
H103 H 0.5665(5) 0.5690(3) 0.8517(5) 0.081 Uiso 1 calc R .
C104 C 0.4565(5) 0.5743(3) 0.8892(5) 0.072(2) Uani 1 d . .
H104 H 0.4577(5) 0.6148(3) 0.9119(5) 0.086 Uiso 1 calc R .
C105 C 0.3906(5) 0.5424(3) 0.8915(6) 0.075(2) Uani 1 d . .
H105 H 0.3463(5) 0.5613(3) 0.9145(6) 0.091 Uiso 1 calc R .
C106 C 0.3892(4) 0.4830(3) 0.8603(5) 0.064(2) Uani 1 d . .
H106 H 0.3453(4) 0.4611(3) 0.8644(5) 0.077 Uiso 1 calc R .
C111 C 0.3700(4) 0.3779(3) 0.6474(4) 0.0518(15) Uani 1 d . .
C112 C 0.3376(4) 0.3244(3) 0.6017(5) 0.065(2) Uani 1 d . .
H112 H 0.3488(4) 0.2900(3) 0.6379(5) 0.078 Uiso 1 calc R .
C113 C 0.2880(5) 0.3221(4) 0.5011(5) 0.078(2) Uani 1 d . .
H113 H 0.2663(5) 0.2861(4) 0.4695(5) 0.093 Uiso 1 calc R .
C114 C 0.2713(5) 0.3732(4) 0.4486(5) 0.082(2) Uani 1 d . .
H114 H 0.2391(5) 0.3714(4) 0.3811(5) 0.098 Uiso 1 calc R .
C115 C 0.3015(5) 0.4265(4) 0.4945(5) 0.077(2) Uani 1 d . .
H115 H 0.2881(5) 0.4612(4) 0.4583(5) 0.093 Uiso 1 calc R .
C116 C 0.3517(4) 0.4295(3) 0.5943(5) 0.067(2) Uani 1 d . .
H116 H 0.3730(4) 0.4657(3) 0.6254(5) 0.080 Uiso 1 calc R .
C121 C 0.4016(4) 0.3360(3) 0.8410(5) 0.054(2) Uani 1 d . .
C122 C 0.3105(5) 0.3444(3) 0.8271(6) 0.083(2) Uani 1 d . .
H122 H 0.2703(5) 0.3702(3) 0.7796(6) 0.100 Uiso 1 calc R .
C123 C 0.2795(6) 0.3141(4) 0.8847(8) 0.105(3) Uani 1 d . .
H123 H 0.2179(6) 0.3182(4) 0.8737(8) 0.126 Uiso 1 calc R .
C124 C 0.3390(6) 0.2784(4) 0.9570(7) 0.099(3) Uani 1 d . .
H124 H 0.3179(6) 0.2598(4) 0.9972(7) 0.119 Uiso 1 calc R .
C125 C 0.4285(6) 0.2696(3) 0.9715(6) 0.083(2) Uani 1 d . .
H125 H 0.4685(6) 0.2446(3) 1.0204(6) 0.099 Uiso 1 calc R .
C126 C 0.4593(5) 0.2980(3) 0.9130(5) 0.064(2) Uani 1 d . .
H126 H 0.5206(5) 0.2915(3) 0.9222(5) 0.076 Uiso 1 calc R .
C1 C 0.2372(7) 0.1576(6) 0.7046(13) 0.199(7) Uani 1 d . .
Cl1A Cl 0.1839(2) 0.0957(2) 0.6518(3) 0.1706(14) Uani 1 d . .
Cl1B Cl 0.1736(3) 0.2241(2) 0.6321(5) 0.243(3) Uani 1 d . .
C2 C 0.4184(16) 0.2640(12) 0.3102(14) 0.272(13) Uani 1 d . .
Cl2A Cl 0.3167(5) 0.2564(3) 0.2524(5) 0.182(4) Uani 0.602(10) d P .
Cl2B Cl 0.4681(5) 0.2777(3) 0.2262(5) 0.272(4) Uani 0.928(12) d P .
Cl2C Cl 0.4744(11) 0.2917(5) 0.4013(11) 0.259(9) Uani 0.469(12) d P .
C3 C 0.0926(22) 0.2051(12) 0.3040(27) 0.152(12) Uiso 0.50(2) d PD .
Cl3A Cl 0.0753(10) 0.2679(5) 0.2362(10) 0.207(6) Uani 0.50(2) d PD .
Cl3B Cl 1.0502(22) 0.1920(5) 0.3495(18) 0.366(15) Uani 0.50(2) d P .
C4 C 0.0856(31) 0.2011(21) 0.2444(37) 0.215(18) Uiso 0.50(2) d P .
Cl4A Cl -0.0167(8) 0.2097(8) 0.2839(15) 0.349(14) Uani 0.50(2) d P .
Cl4B Cl 0.1595(29) 0.2468(9) 0.2572(13) 0.419(21) Uani 0.50(2) d P .
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'
Zr Zr -2.9673 0.5597 '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'
P P 0.1023 0.0942 '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'
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
Cl8 Zr1 Cl5 87.81(5) . . ?
Cl8 Zr1 Cl4 85.25(5) . . ?
Cl5 Zr1 Cl4 173.05(5) . . ?
Cl8 Zr1 Cl2 87.14(6) . . ?
Cl5 Zr1 Cl2 89.22(6) . . ?
Cl4 Zr1 Cl2 89.92(6) . . ?
Cl8 Zr1 Cl3 85.98(6) . . ?
Cl5 Zr1 Cl3 88.55(6) . . ?
Cl4 Zr1 Cl3 91.48(6) . . ?
Cl2 Zr1 Cl3 172.84(5) . . ?
Cl8 Zr1 Zr2 133.77(4) . . ?
Cl5 Zr1 Zr2 138.41(4) . . ?
Cl4 Zr1 Zr2 48.53(4) . . ?
Cl2 Zr1 Zr2 93.01(4) . . ?
Cl3 Zr1 Zr2 93.17(4) . . ?
Cl8 Zr1 Zr2 136.46(4) . 2_656 ?
Cl5 Zr1 Zr2 48.65(4) . 2_656 ?
Cl4 Zr1 Zr2 138.29(4) . 2_656 ?
Cl2 Zr1 Zr2 91.95(4) . 2_656 ?
Cl3 Zr1 Zr2 91.68(4) . 2_656 ?
Zr2 Zr1 Zr2 89.76(2) . 2_656 y
Cl8 Zr1 Zr3 134.31(4) . 2_656 ?
Cl5 Zr1 Zr3 92.40(4) . 2_656 ?
Cl4 Zr1 Zr3 92.81(4) . 2_656 ?
Cl2 Zr1 Zr3 138.54(4) . 2_656 ?
Cl3 Zr1 Zr3 48.39(4) . 2_656 ?
Zr2 Zr1 Zr3 59.92(2) . 2_656 y
Zr2 Zr1 Zr3 59.99(2) 2_656 2_656 y
Cl9 Zr2 Cl6 86.25(6) . . ?
Cl9 Zr2 Cl4 88.13(5) . . ?
Cl6 Zr2 Cl4 88.36(6) . . ?
Cl9 Zr2 Cl1 87.00(6) . . ?
Cl6 Zr2 Cl1 172.81(5) . . ?
Cl4 Zr2 Cl1 88.96(6) . . ?
Cl9 Zr2 Cl5 84.94(5) . 2_656 ?
Cl6 Zr2 Cl5 90.42(6) . 2_656 ?
Cl4 Zr2 Cl5 173.03(5) . 2_656 ?
Cl1 Zr2 Cl5 91.44(6) . 2_656 ?
Cl9 Zr2 Zr1 136.58(4) . . ?
Cl6 Zr2 Zr1 91.79(4) . . ?
Cl4 Zr2 Zr1 48.46(3) . . ?
Cl1 Zr2 Zr1 91.42(4) . . ?
Cl5 Zr2 Zr1 138.47(4) 2_656 . ?
Cl9 Zr2 Zr3 135.21(5) . 2_656 ?
Cl6 Zr2 Zr3 138.54(4) . 2_656 ?
Cl4 Zr2 Zr3 92.96(4) . 2_656 ?
Cl1 Zr2 Zr3 48.30(4) . 2_656 ?
Cl5 Zr2 Zr3 92.50(4) 2_656 2_656 ?
Zr1 Zr2 Zr3 60.18(2) . 2_656 y
Cl9 Zr2 Zr1 133.17(4) . 2_656 ?
Cl6 Zr2 Zr1 92.93(4) . 2_656 ?
Cl4 Zr2 Zr1 138.69(4) . 2_656 ?
Cl1 Zr2 Zr1 93.48(4) . 2_656 ?
Cl5 Zr2 Zr1 48.23(4) 2_656 2_656 ?
Zr1 Zr2 Zr1 90.24(2) . 2_656 y
Zr3 Zr2 Zr1 60.18(2) 2_656 2_656 y
Cl7 Zr3 Cl1 86.34(6) . 2_656 ?
Cl7 Zr3 Cl6 87.10(6) . . ?
Cl1 Zr3 Cl6 173.41(5) 2_656 . ?
Cl7 Zr3 Cl3 86.91(6) . 2_656 ?
Cl1 Zr3 Cl3 89.44(5) 2_656 2_656 ?
Cl6 Zr3 Cl3 89.61(6) . 2_656 ?
Cl7 Zr3 Cl2 86.40(6) . . ?
Cl1 Zr3 Cl2 90.67(6) 2_656 . ?
Cl6 Zr3 Cl2 89.51(6) . . ?
Cl3 Zr3 Cl2 173.28(5) 2_656 . ?
Cl7 Zr3 Zr2 134.94(5) . 2_656 ?
Cl1 Zr3 Zr2 48.62(4) 2_656 2_656 ?
Cl6 Zr3 Zr2 137.95(4) . 2_656 ?
Cl3 Zr3 Zr2 93.20(4) 2_656 2_656 ?
Cl2 Zr3 Zr2 91.91(4) . 2_656 ?
Cl7 Zr3 Zr2 135.33(5) . . ?
Cl1 Zr3 Zr2 138.31(4) 2_656 . ?
Cl6 Zr3 Zr2 48.24(4) . . ?
Cl3 Zr3 Zr2 91.71(4) 2_656 . ?
Cl2 Zr3 Zr2 92.67(4) . . ?
Zr2 Zr3 Zr2 89.72(3) 2_656 . y
Cl7 Zr3 Zr1 135.36(4) . 2_656 ?
Cl1 Zr3 Zr1 91.42(4) 2_656 2_656 ?
Cl6 Zr3 Zr1 92.83(4) . 2_656 ?
Cl3 Zr3 Zr1 48.46(4) 2_656 2_656 ?
Cl2 Zr3 Zr1 138.24(4) . 2_656 ?
Zr2 Zr3 Zr1 59.89(2) 2_656 2_656 y
Zr2 Zr3 Zr1 59.96(2) . 2_656 y
Zr3 Cl1 Zr2 83.08(5) 2_656 . y
Zr1 Cl2 Zr3 83.20(5) . . y
Zr3 Cl3 Zr1 83.15(5) 2_656 . y
Zr1 Cl4 Zr2 83.01(5) . . y
Zr1 Cl5 Zr2 83.12(5) . 2_656 y
Zr2 Cl6 Zr3 83.49(5) . . y
Cl18 Zr11 Cl16 87.38(6) . . ?
Cl18 Zr11 Cl14 85.97(6) . . ?
Cl16 Zr11 Cl14 173.08(5) . . ?
Cl18 Zr11 Cl12 87.82(6) . . ?
Cl16 Zr11 Cl12 89.03(6) . . ?
Cl14 Zr11 Cl12 88.83(6) . . ?
Cl18 Zr11 Cl13 85.41(6) . . ?
Cl16 Zr11 Cl13 90.03(6) . . ?
Cl14 Zr11 Cl13 91.32(6) . . ?
Cl12 Zr11 Cl13 173.21(5) . . ?
Cl18 Zr11 Zr12 134.15(5) . . ?
Cl16 Zr11 Zr12 138.48(4) . . ?
Cl14 Zr11 Zr12 48.22(4) . . ?
Cl12 Zr11 Zr12 92.34(4) . . ?
Cl13 Zr11 Zr12 92.82(4) . . ?
Cl18 Zr11 Zr13 133.93(5) . 2_765 ?
Cl16 Zr11 Zr13 93.11(4) . 2_765 ?
Cl14 Zr11 Zr13 92.86(4) . 2_765 ?
Cl12 Zr11 Zr13 138.24(4) . 2_765 ?
Cl13 Zr11 Zr13 48.54(4) . 2_765 ?
Zr12 Zr11 Zr13 59.86(2) . 2_765 y
Cl18 Zr11 Zr12 136.03(5) . 2_765 ?
Cl16 Zr11 Zr12 48.68(4) . 2_765 ?
Cl14 Zr11 Zr12 138.00(4) . 2_765 ?
Cl12 Zr11 Zr12 92.18(4) . 2_765 ?
Cl13 Zr11 Zr12 92.25(5) . 2_765 ?
Zr12 Zr11 Zr12 89.80(2) . 2_765 y
Zr13 Zr11 Zr12 60.07(2) 2_765 2_765 y
Cl19 Zr12 Cl14 87.22(6) . . ?
Cl19 Zr12 Cl11 85.49(6) . . ?
Cl14 Zr12 Cl11 88.78(6) . . ?
Cl19 Zr12 Cl15 87.75(6) . . ?
Cl14 Zr12 Cl15 90.32(6) . . ?
Cl11 Zr12 Cl15 173.22(5) . . ?
Cl19 Zr12 Cl16 85.96(6) . 2_765 ?
Cl14 Zr12 Cl16 173.17(5) . 2_765 ?
Cl11 Zr12 Cl16 90.39(6) . 2_765 ?
Cl15 Zr12 Cl16 89.70(6) . 2_765 ?
Cl19 Zr12 Zr13 136.33(5) . 2_765 ?
Cl14 Zr12 Zr13 93.27(5) . 2_765 ?
Cl11 Zr12 Zr13 138.17(4) . 2_765 ?
Cl15 Zr12 Zr13 48.60(4) . 2_765 ?
Cl16 Zr12 Zr13 91.86(4) 2_765 2_765 ?
Cl19 Zr12 Zr11 135.69(6) . . ?
Cl14 Zr12 Zr11 48.47(4) . . ?
Cl11 Zr12 Zr11 92.15(4) . . ?
Cl15 Zr12 Zr11 92.29(4) . . ?
Cl16 Zr12 Zr11 138.35(4) 2_765 . ?
Zr13 Zr12 Zr11 60.15(2) 2_765 . y
Cl19 Zr12 Zr11 134.07(6) . 2_765 ?
Cl14 Zr12 Zr11 138.65(4) . 2_765 ?
Cl11 Zr12 Zr11 92.03(5) . 2_765 ?
Cl15 Zr12 Zr11 93.08(5) . 2_765 ?
Cl16 Zr12 Zr11 48.16(4) 2_765 2_765 ?
Zr13 Zr12 Zr11 60.20(2) 2_765 2_765 y
Zr11 Zr12 Zr11 90.20(2) . 2_765 y
Cl17 Zr13 Cl11 85.60(6) . . ?
Cl17 Zr13 Cl12 86.74(5) . . ?
Cl11 Zr13 Cl12 89.40(6) . . ?
Cl17 Zr13 Cl15 87.84(6) . 2_765 ?
Cl11 Zr13 Cl15 173.43(5) . 2_765 ?
Cl12 Zr13 Cl15 90.56(6) . 2_765 ?
Cl17 Zr13 Cl13 86.42(5) . 2_765 ?
Cl11 Zr13 Cl13 89.40(6) . 2_765 ?
Cl12 Zr13 Cl13 173.14(5) . 2_765 ?
Cl15 Zr13 Cl13 89.86(6) 2_765 2_765 ?
Cl17 Zr13 Zr12 136.46(5) . 2_765 ?
Cl11 Zr13 Zr12 137.94(4) . 2_765 ?
Cl12 Zr13 Zr12 92.57(4) . 2_765 ?
Cl15 Zr13 Zr12 48.62(4) 2_765 2_765 ?
Cl13 Zr13 Zr12 92.84(4) 2_765 2_765 ?
Cl17 Zr13 Zr11 134.85(4) . 2_765 ?
Cl11 Zr13 Zr11 92.21(4) . 2_765 ?
Cl12 Zr13 Zr11 138.38(4) . 2_765 ?
Cl15 Zr13 Zr11 92.18(4) 2_765 2_765 ?
Cl13 Zr13 Zr11 48.44(4) 2_765 2_765 ?
Zr12 Zr13 Zr11 59.99(2) 2_765 2_765 y
Cl17 Zr13 Zr12 133.67(5) . . ?
Cl11 Zr13 Zr12 48.07(4) . . ?
Cl12 Zr13 Zr12 92.06(4) . . ?
Cl15 Zr13 Zr12 138.48(4) 2_765 . ?
Cl13 Zr13 Zr12 92.17(4) 2_765 . ?
Zr12 Zr13 Zr12 89.87(2) 2_765 . y
Zr11 Zr13 Zr12 60.07(2) 2_765 . y
Zr13 Cl11 Zr12 83.89(5) . . y
Zr13 Cl12 Zr11 83.38(5) . . y
Zr11 Cl13 Zr13 83.03(5) . 2_765 y
Zr12 Cl14 Zr11 83.31(5) . . y
Zr13 Cl15 Zr12 82.78(5) 2_765 . y
Zr11 Cl16 Zr12 83.16(5) . 2_765 y
C41 P1 C11 112.3(3) . . ?
C41 P1 C21 109.4(3) . . ?
C11 P1 C21 107.1(3) . . ?
C41 P1 C31 108.2(3) . . ?
C11 P1 C31 109.8(3) . . ?
C21 P1 C31 110.0(3) . . ?
C16 C11 C12 119.7(6) . . ?
C16 C11 P1 120.9(5) . . ?
C12 C11 P1 119.3(5) . . ?
C13 C12 C11 120.6(6) . . ?
C14 C13 C12 119.1(7) . . ?
C13 C14 C15 121.5(7) . . ?
C14 C15 C16 119.9(7) . . ?
C11 C16 C15 119.1(7) . . ?
C26 C21 C22 118.1(6) . . ?
C26 C21 P1 121.7(5) . . ?
C22 C21 P1 120.2(4) . . ?
C23 C22 C21 121.1(6) . . ?
C24 C23 C22 119.4(6) . . ?
C23 C24 C25 120.1(7) . . ?
C26 C25 C24 119.7(7) . . ?
C21 C26 C25 121.5(7) . . ?
C32 C31 C36 119.7(5) . . ?
C32 C31 P1 120.2(4) . . ?
C36 C31 P1 120.1(5) . . ?
C33 C32 C31 119.9(6) . . ?
C34 C33 C32 120.6(6) . . ?
C33 C34 C35 119.8(6) . . ?
C36 C35 C34 121.0(6) . . ?
C35 C36 C31 119.0(6) . . ?
C46 C41 C42 118.5(6) . . ?
C46 C41 P1 120.6(5) . . ?
C42 C41 P1 120.6(5) . . ?
C43 C42 C41 118.6(7) . . ?
C44 C43 C42 121.4(8) . . ?
C43 C44 C45 120.7(7) . . ?
C44 C45 C46 119.8(8) . . ?
C45 C46 C41 121.0(7) . . ?
C81 P2 C61 111.0(3) . . ?
C81 P2 C71 107.3(3) . . ?
C61 P2 C71 110.7(3) . . ?
C81 P2 C51 108.4(3) . . ?
C61 P2 C51 107.1(3) . . ?
C71 P2 C51 112.5(3) . . ?
C56 C51 C52 119.9(6) . . ?
C56 C51 P2 119.7(4) . . ?
C52 C51 P2 120.4(5) . . ?
C53 C52 C51 118.8(6) . . ?
C54 C53 C52 120.9(6) . . ?
C55 C54 C53 120.3(7) . . ?
C54 C55 C56 120.2(7) . . ?
C55 C56 C51 119.8(6) . . ?
C66 C61 C62 118.1(6) . . ?
C66 C61 P2 120.6(5) . . ?
C62 C61 P2 121.3(5) . . ?
C63 C62 C61 119.9(7) . . ?
C64 C63 C62 120.3(7) . . ?
C63 C64 C65 120.7(7) . . ?
C64 C65 C66 119.4(7) . . ?
C61 C66 C65 121.6(6) . . ?
C76 C71 C72 119.3(6) . . ?
C76 C71 P2 123.0(5) . . ?
C72 C71 P2 117.7(5) . . ?
C71 C72 C73 119.8(7) . . ?
C74 C73 C72 119.7(7) . . ?
C75 C74 C73 119.9(8) . . ?
C74 C75 C76 120.5(7) . . ?
C75 C76 C71 120.9(6) . . ?
C82 C81 C86 119.1(6) . . ?
C82 C81 P2 122.5(5) . . ?
C86 C81 P2 118.2(5) . . ?
C81 C82 C83 120.1(7) . . ?
C84 C83 C82 120.5(7) . . ?
C83 C84 C85 121.1(7) . . ?
C84 C85 C86 119.5(8) . . ?
C81 C86 C85 119.6(7) . . ?
C121 P3 C101 110.4(3) . . ?
C121 P3 C111 109.1(3) . . ?
C101 P3 C111 109.4(3) . . ?
C121 P3 C91 108.7(3) . . ?
C101 P3 C91 109.9(3) . . ?
C111 P3 C91 109.4(3) . . ?
C96 C91 C92 118.7(6) . . ?
C96 C91 P3 120.6(4) . . ?
C92 C91 P3 120.6(5) . . ?
C93 C92 C91 119.3(6) . . ?
C94 C93 C92 121.1(6) . . ?
C93 C94 C95 119.7(6) . . ?
C94 C95 C96 120.7(7) . . ?
C91 C96 C95 120.4(6) . . ?
C106 C101 C102 118.8(6) . . ?
C106 C101 P3 119.7(5) . . ?
C102 C101 P3 121.4(5) . . ?
C103 C102 C101 120.6(6) . . ?
C102 C103 C104 119.2(7) . . ?
C105 C104 C103 120.4(7) . . ?
C106 C105 C104 120.4(7) . . ?
C105 C106 C101 120.5(6) . . ?
C112 C111 C116 120.5(6) . . ?
C112 C111 P3 119.1(5) . . ?
C116 C111 P3 120.2(5) . . ?
C111 C112 C113 119.5(6) . . ?
C114 C113 C112 119.7(7) . . ?
C115 C114 C113 120.7(7) . . ?
C114 C115 C116 120.4(7) . . ?
C111 C116 C115 119.2(7) . . ?
C126 C121 C122 118.5(6) . . ?
C126 C121 P3 120.7(5) . . ?
C122 C121 P3 120.5(5) . . ?
C121 C122 C123 119.5(7) . . ?
C124 C123 C122 120.2(8) . . ?
C125 C124 C123 121.0(7) . . ?
C124 C125 C126 119.1(7) . . ?
C125 C126 C121 121.6(7) . . ?
Cl1A C1 Cl1B 108.6(7) . . ?
Cl2C C2 Cl2A 139.0(21) . . ?
Cl2C C2 Cl2B 103.5(15) . . ?
Cl2A C2 Cl2B 108.8(12) . . ?
C4 C3 Cl3B 133.0(60) . 1_455 ?
C4 C3 Cl4A 94.7(48) . . ?
Cl3B C3 Cl4A 45.9(18) 1_455 . ?
C4 C3 Cl3A 59.5(35) . . ?
Cl3B C3 Cl3A 129.3(26) 1_455 . ?
Cl4A C3 Cl3A 91.2(16) . . ?
C4 C3 Cl4B 60.5(40) . . ?
Cl3B C3 Cl4B 162.5(31) 1_455 . ?
Cl4A C3 Cl4B 133.0(18) . . ?
Cl3A C3 Cl4B 42.2(12) . . ?
Cl4B Cl3A C4 70.7(19) . . ?
Cl4B Cl3A C3 74.3(15) . . ?
C4 Cl3A C3 29.1(19) . . ?
Cl4B Cl3A Cl4A 117.2(12) . . ?
C4 Cl3A Cl4A 52.5(19) . . ?
C3 Cl3A Cl4A 43.2(12) . . ?
Cl4A Cl3B C3 87.9(23) 1_655 1_655 ?
Cl4A Cl3B C4 73.8(18) 1_655 1_655 ?
C3 Cl3B C4 19.1(25) 1_655 1_655 ?
C3 C4 Cl3A 91.4(42) . . ?
C3 C4 Cl4B 92.6(48) . . ?
Cl3A C4 Cl4B 49.1(21) . . ?
C3 C4 Cl3B 27.8(37) . 1_455 ?
Cl3A C4 Cl3B 103.5(25) . 1_455 ?
Cl4B C4 Cl3B 119.6(29) . 1_455 ?
C3 C4 Cl4A 59.4(42) . . ?
Cl3A C4 Cl4A 89.5(23) . . ?
Cl4B C4 Cl4A 131.2(29) . . ?
Cl3B C4 Cl4A 36.6(12) 1_455 . ?
Cl3B Cl4A C3 46.2(14) 1_455 . ?
Cl3B Cl4A C4 69.6(19) 1_455 . ?
C3 Cl4A C4 25.9(16) . . ?
Cl3B Cl4A Cl3A 87.7(16) 1_455 . ?
C3 Cl4A Cl3A 45.6(9) . . ?
C4 Cl4A Cl3A 38.0(15) . . ?
Cl3A Cl4B C4 60.3(25) . . ?
Cl3A Cl4B C3 63.5(19) . . ?
C4 Cl4B C3 26.8(18) . . ?
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 Cl8 2.488(2) . y
Zr1 Cl5 2.556(2) . y
Zr1 Cl4 2.561(2) . y
Zr1 Cl2 2.563(2) . y
Zr1 Cl3 2.568(2) . y
Zr1 Zr2 3.3961(9) . y
Zr1 Zr2 3.403(1) 2_656 y
Zr1 Zr3 3.406(1) 2_656 y
Zr2 Cl9 2.466(2) . y
Zr2 Cl6 2.555(2) . y
Zr2 Cl4 2.564(2) . y
Zr2 Cl1 2.568(2) . y
Zr2 Cl5 2.573(2) 2_656 y
Zr2 Zr3 3.397(1) 2_656 y
Zr2 Zr1 3.403(1) 2_656 y
Zr3 Cl7 2.481(2) . y
Zr3 Cl1 2.555(2) 2_656 y
Zr3 Cl6 2.557(2) . y
Zr3 Cl3 2.565(2) 2_656 y
Zr3 Cl2 2.572(2) . y
Zr3 Zr2 3.397(1) 2_656 y
Zr3 Zr1 3.406(1) 2_656 y
Cl1 Zr3 2.555(2) 2_656 ?
Cl3 Zr3 2.565(2) 2_656 ?
Cl5 Zr2 2.573(2) 2_656 ?
Zr11 Cl18 2.486(2) . y
Zr11 Cl16 2.559(2) . y
Zr11 Cl14 2.562(2) . y
Zr11 Cl12 2.566(2) . y
Zr11 Cl13 2.566(2) . y
Zr11 Zr12 3.3986(9) . y
Zr11 Zr13 3.404(1) 2_765 y
Zr11 Zr12 3.411(1) 2_765 y
Zr12 Cl19 2.475(2) . y
Zr12 Cl14 2.552(2) . y
Zr12 Cl11 2.553(2) . y
Zr12 Cl15 2.567(2) . y
Zr12 Cl16 2.580(2) 2_765 y
Zr12 Zr13 3.394(1) 2_765 y
Zr12 Zr11 3.411(1) 2_765 y
Zr13 Cl17 2.487(2) . y
Zr13 Cl11 2.551(2) . y
Zr13 Cl12 2.566(2) . y
Zr13 Cl15 2.566(2) 2_765 y
Zr13 Cl13 2.570(2) 2_765 y
Zr13 Zr12 3.394(1) 2_765 y
Zr13 Zr11 3.404(1) 2_765 y
Cl13 Zr13 2.570(2) 2_765 ?
Cl15 Zr13 2.567(2) 2_765 ?
Cl16 Zr12 2.580(2) 2_765 ?
P1 C41 1.776(6) . ?
P1 C11 1.787(6) . ?
P1 C21 1.790(6) . ?
P1 C31 1.799(6) . ?
C11 C16 1.374(9) . ?
C11 C12 1.386(8) . ?
C12 C13 1.372(9) . ?
C13 C14 1.356(10) . ?
C14 C15 1.364(11) . ?
C15 C16 1.390(9) . ?
C21 C26 1.358(8) . ?
C21 C22 1.382(8) . ?
C22 C23 1.368(8) . ?
C23 C24 1.362(9) . ?
C24 C25 1.371(10) . ?
C25 C26 1.361(10) . ?
C31 C32 1.391(8) . ?
C31 C36 1.395(8) . ?
C32 C33 1.369(9) . ?
C33 C34 1.362(9) . ?
C34 C35 1.383(10) . ?
C35 C36 1.364(9) . ?
C41 C46 1.375(9) . ?
C41 C42 1.393(9) . ?
C42 C43 1.376(10) . ?
C43 C44 1.341(11) . ?
C44 C45 1.345(11) . ?
C45 C46 1.368(10) . ?
P2 C81 1.777(6) . ?
P2 C61 1.779(6) . ?
P2 C71 1.791(6) . ?
P2 C51 1.797(6) . ?
C51 C56 1.385(8) . ?
C51 C52 1.387(8) . ?
C52 C53 1.379(9) . ?
C53 C54 1.365(10) . ?
C54 C55 1.359(10) . ?
C55 C56 1.377(9) . ?
C61 C66 1.367(9) . ?
C61 C62 1.402(9) . ?
C62 C63 1.375(10) . ?
C63 C64 1.359(10) . ?
C64 C65 1.365(10) . ?
C65 C66 1.374(10) . ?
C71 C76 1.377(8) . ?
C71 C72 1.381(9) . ?
C72 C73 1.387(10) . ?
C73 C74 1.387(11) . ?
C74 C75 1.362(11) . ?
C75 C76 1.363(9) . ?
C81 C82 1.377(9) . ?
C81 C86 1.386(9) . ?
C82 C83 1.380(10) . ?
C83 C84 1.349(11) . ?
C84 C85 1.355(11) . ?
C85 C86 1.404(10) . ?
P3 C121 1.784(6) . ?
P3 C101 1.789(6) . ?
P3 C111 1.790(6) . ?
P3 C91 1.794(6) . ?
C91 C96 1.367(8) . ?
C91 C92 1.396(8) . ?
C92 C93 1.379(9) . ?
C93 C94 1.352(10) . ?
C94 C95 1.352(10) . ?
C95 C96 1.379(9) . ?
C101 C106 1.383(8) . ?
C101 C102 1.384(8) . ?
C102 C103 1.369(9) . ?
C103 C104 1.380(9) . ?
C104 C105 1.363(10) . ?
C105 C106 1.357(9) . ?
C111 C112 1.378(9) . ?
C111 C116 1.381(8) . ?
C112 C113 1.388(9) . ?
C113 C114 1.369(10) . ?
C114 C115 1.364(10) . ?
C115 C116 1.381(9) . ?
C121 C126 1.377(8) . ?
C121 C122 1.381(9) . ?
C122 C123 1.388(10) . ?
C123 C124 1.360(11) . ?
C124 C125 1.354(11) . ?
C125 C126 1.372(9) . ?
C1 Cl1A 1.689(13) . ?
C1 Cl1B 1.847(15) . ?
C2 Cl2C 1.44(2) . ?
C2 Cl2A 1.55(2) . ?
C2 Cl2B 1.77(2) . ?
C3 C4 0.84(5) . ?
C3 Cl3B 1.19(3) 1_455 ?
C3 Cl4A 1.65(4) . ?
C3 Cl3A 1.72(2) . ?
C3 Cl4B 1.85(4) . ?
Cl3A Cl4B 1.29(4) . ?
Cl3A C4 1.48(5) . ?
Cl3A Cl4A 2.41(3) . ?
Cl3B Cl4A 1.19(2) 1_655 ?
Cl3B C3 1.19(3) 1_655 ?
Cl3B C4 1.87(5) 1_655 ?
C4 Cl4B 1.61(5) . ?
C4 Cl3B 1.87(5) 1_455 ?
C4 Cl4A 1.91(5) . ?
Cl4A Cl3B 1.19(2) 1_455 ?
