#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317765.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_4317765
loop_
_publ_author_name
'Xiaobing Xie'
'Timothy Hughbanks'
_publ_section_title
;
 N-Centered Hexazirconium Chloride Clusters: Excision and Redox Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1824
_journal_page_last               1830
_journal_paper_doi               10.1021/ic0107678
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C108.4 H90 Cl18.8 N4 P6 Zr6'
_chemical_formula_weight         2848.24
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.882(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.1362(11)
_cell_length_b                   13.8161(4)
_cell_length_c                   28.3851(9)
_cell_measurement_temperature    110(2)
_cell_volume                     11590.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43363
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.7029
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                7032
_reflns_number_total             13876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107678_2.cif
_cod_data_source_block           Compound2
_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 
;
_cod_original_cell_volume        11590.8(6)
_cod_original_sg_symbol_H-M      'P -1'
_cod_original_formula_sum        'C108.40 H90 Cl18.80 N4 P6 Zr6'
_cod_database_code               4317765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 0.0000 0.0844(5) 0.2500 0.0159(14) Uani 1 2 d S . .
Zr1 Zr 0.034425(17) 0.20245(4) 0.22350(2) 0.01212(14) Uani 1 1 d . . .
Zr2 Zr -0.060079(18) 0.08542(4) 0.16748(2) 0.01518(14) Uani 1 1 d . . .
Zr3 Zr 0.034794(18) -0.03294(4) 0.22404(2) 0.01520(14) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.34083(13) 0.2500 0.0156(4) Uani 1 2 d S . .
Cl2 Cl 0.0000 -0.17297(15) 0.2500 0.0256(5) Uani 1 2 d S . .
Cl3 Cl -0.02806(5) 0.21247(10) 0.13010(6) 0.0182(3) Uani 1 1 d . . .
Cl4 Cl 0.07737(5) 0.08499(10) 0.19487(6) 0.0180(3) Uani 1 1 d . . .
Cl5 Cl -0.10262(5) -0.04674(10) 0.18726(6) 0.0214(3) Uani 1 1 d . . .
Cl6 Cl -0.02761(5) -0.04226(11) 0.13084(6) 0.0227(3) Uani 1 1 d . . .
Cl7 Cl 0.10366(5) 0.21541(10) 0.31215(6) 0.0187(3) Uani 1 1 d . . .
Cl8 Cl 0.07163(5) 0.33284(10) 0.19357(6) 0.0183(3) Uani 1 1 d . . .
Cl9 Cl 0.07328(5) -0.16304(10) 0.19674(6) 0.0247(4) Uani 1 1 d . . .
Cl10 Cl -0.12822(5) 0.08703(12) 0.07737(6) 0.0285(4) Uani 1 1 d . . .
P1 P -0.01772(5) 0.41859(11) -0.04235(6) 0.0144(3) Uani 1 1 d . . .
P2 P -0.24217(5) -0.25100(11) 0.18100(6) 0.0146(3) Uani 1 1 d . . .
P3 P -0.30162(5) -0.36495(11) 0.08469(6) 0.0141(3) Uani 1 1 d . . .
N1 N -0.28565(15) -0.2953(3) 0.13399(18) 0.0173(11) Uani 1 1 d . . .
N2 N 0.0000 0.5000 0.0000 0.0204(16) Uani 1 2 d S . .
C11 C -0.07883(18) 0.4158(4) -0.0725(2) 0.0196(13) Uani 1 1 d . . .
C12 C -0.0996(2) 0.3647(5) -0.0469(3) 0.0287(16) Uani 1 1 d . . .
H12A H -0.0826 0.3223 -0.0184 0.034 Uiso 1 1 calc R . .
C13 C -0.1460(3) 0.3775(6) -0.0641(3) 0.049(2) Uani 1 1 d . . .
H13A H -0.1609 0.3438 -0.0473 0.059 Uiso 1 1 calc R . .
C14 C -0.1701(2) 0.4394(6) -0.1059(3) 0.048(2) Uani 1 1 d . . .
H14A H -0.2016 0.4482 -0.1172 0.058 Uiso 1 1 calc R . .
C15 C -0.1499(2) 0.4882(5) -0.1314(3) 0.042(2) Uani 1 1 d . . .
H15A H -0.1671 0.5295 -0.1603 0.050 Uiso 1 1 calc R . .
C16 C -0.1039(2) 0.4768(5) -0.1146(3) 0.0297(16) Uani 1 1 d . . .
H16A H -0.0894 0.5108 -0.1319 0.036 Uiso 1 1 calc R . .
C21 C 0.00447(18) 0.3028(4) -0.0125(2) 0.0146(13) Uani 1 1 d . . .
C22 C 0.0279(2) 0.2978(4) 0.0426(2) 0.0200(14) Uani 1 1 d . . .
H22A H 0.0307 0.3537 0.0633 0.024 Uiso 1 1 calc R . .
C23 C 0.0470(2) 0.2115(4) 0.0667(3) 0.0265(15) Uani 1 1 d . . .
H23A H 0.0636 0.2087 0.1041 0.032 Uiso 1 1 calc R . .
C24 C 0.0424(2) 0.1291(5) 0.0373(3) 0.0285(16) Uani 1 1 d . . .
H24A H 0.0554 0.0698 0.0543 0.034 Uiso 1 1 calc R . .
C25 C 0.0180(2) 0.1339(5) -0.0181(2) 0.0259(15) Uani 1 1 d . . .
H25A H 0.0142 0.0776 -0.0389 0.031 Uiso 1 1 calc R . .
C26 C -0.00006(19) 0.2204(4) -0.0418(2) 0.0201(14) Uani 1 1 d . . .
H26A H -0.0161 0.2237 -0.0792 0.024 Uiso 1 1 calc R . .
C31 C -0.00214(18) 0.4401(4) -0.0945(2) 0.0139(12) Uani 1 1 d . . .
C32 C -0.0214(2) 0.3853(4) -0.1406(2) 0.0225(14) Uani 1 1 d . . .
H32A H -0.0445 0.3399 -0.1457 0.027 Uiso 1 1 calc R . .
C33 C -0.0066(2) 0.3970(4) -0.1794(2) 0.0239(15) Uani 1 1 d . . .
H33A H -0.0190 0.3582 -0.2104 0.029 Uiso 1 1 calc R . .
C34 C 0.0260(2) 0.4656(5) -0.1723(2) 0.0268(16) Uani 1 1 d . . .
H34A H 0.0361 0.4738 -0.1985 0.032 Uiso 1 1 calc R . .
C35 C 0.0439(2) 0.5220(4) -0.1277(3) 0.0240(15) Uani 1 1 d . . .
H35A H 0.0659 0.5697 -0.1236 0.029 Uiso 1 1 calc R . .
C36 C 0.03027(19) 0.5101(4) -0.0881(2) 0.0210(14) Uani 1 1 d . . .
H36A H 0.0429 0.5492 -0.0572 0.025 Uiso 1 1 calc R . .
C41 C -0.22963(17) -0.1317(4) 0.1649(2) 0.0159(13) Uani 1 1 d . . .
C42 C -0.2355(2) -0.1131(4) 0.1145(2) 0.0230(14) Uani 1 1 d . . .
H42A H -0.2476 -0.1617 0.0881 0.028 Uiso 1 1 calc R . .
C43 C -0.22370(19) -0.0240(4) 0.1024(2) 0.0219(14) Uani 1 1 d . . .
H43A H -0.2275 -0.0118 0.0677 0.026 Uiso 1 1 calc R . .
C44 C -0.20645(19) 0.0474(4) 0.1402(3) 0.0240(15) Uani 1 1 d . . .
H44A H -0.1983 0.1084 0.1316 0.029 Uiso 1 1 calc R . .
C45 C -0.2011(2) 0.0300(4) 0.1904(3) 0.0279(16) Uani 1 1 d . . .
H45A H -0.1896 0.0792 0.2165 0.033 Uiso 1 1 calc R . .
C46 C -0.21262(19) -0.0592(4) 0.2028(2) 0.0236(15) Uani 1 1 d . . .
H46A H -0.2089 -0.0710 0.2375 0.028 Uiso 1 1 calc R . .
C51 C -0.25392(18) -0.2389(4) 0.2368(2) 0.0159(13) Uani 1 1 d . . .
C52 C -0.2190(2) -0.2327(4) 0.2882(2) 0.0240(15) Uani 1 1 d . . .
H52A H -0.1884 -0.2374 0.2944 0.029 Uiso 1 1 calc R . .
C53 C -0.2292(2) -0.2196(4) 0.3306(2) 0.0217(14) Uani 1 1 d . . .
H53A H -0.2057 -0.2146 0.3657 0.026 Uiso 1 1 calc R . .
C54 C -0.2739(2) -0.2140(4) 0.3208(3) 0.0230(15) Uani 1 1 d . . .
H54A H -0.2810 -0.2062 0.3495 0.028 Uiso 1 1 calc R . .
C55 C -0.3085(2) -0.2195(4) 0.2698(3) 0.0261(15) Uani 1 1 d . . .
H55A H -0.3391 -0.2145 0.2636 0.031 Uiso 1 1 calc R . .
C56 C -0.29869(19) -0.2323(4) 0.2278(2) 0.0181(13) Uani 1 1 d . . .
H56A H -0.3225 -0.2365 0.1929 0.022 Uiso 1 1 calc R . .
C61 C -0.19206(18) -0.3233(4) 0.2005(2) 0.0153(13) Uani 1 1 d . . .
C62 C -0.15785(19) -0.2980(4) 0.1878(2) 0.0230(15) Uani 1 1 d . . .
H62A H -0.1593 -0.2381 0.1707 0.028 Uiso 1 1 calc R . .
C63 C -0.1214(2) -0.3593(5) 0.2000(3) 0.0297(16) Uani 1 1 d . . .
H63A H -0.0981 -0.3417 0.1908 0.036 Uiso 1 1 calc R . .
C64 C -0.1188(2) -0.4457(4) 0.2254(2) 0.0268(16) Uani 1 1 d . . .
H64A H -0.0938 -0.4878 0.2335 0.032 Uiso 1 1 calc R . .
C65 C -0.1526(2) -0.4715(4) 0.2390(2) 0.0223(14) Uani 1 1 d . . .
H65A H -0.1504 -0.5305 0.2571 0.027 Uiso 1 1 calc R . .
C66 C -0.1892(2) -0.4115(4) 0.2263(2) 0.0267(15) Uani 1 1 d . . .
H66A H -0.2126 -0.4299 0.2350 0.032 Uiso 1 1 calc R . .
C71 C -0.25714(18) -0.4149(4) 0.0727(2) 0.0165(12) Uani 1 1 d . . .
C72 C -0.24078(19) -0.3646(4) 0.0419(2) 0.0217(14) Uani 1 1 d . . .
H72A H -0.2554 -0.3068 0.0244 0.026 Uiso 1 1 calc R . .
C73 C -0.2039(2) -0.3976(4) 0.0367(2) 0.0232(15) Uani 1 1 d . . .
H73A H -0.1930 -0.3623 0.0161 0.028 Uiso 1 1 calc R . .
C74 C -0.1825(2) -0.4827(5) 0.0617(3) 0.0311(17) Uani 1 1 d . . .
H74A H -0.1574 -0.5063 0.0576 0.037 Uiso 1 1 calc R . .
C75 C -0.1980(2) -0.5327(5) 0.0923(3) 0.0342(17) Uani 1 1 d . . .
H75A H -0.1831 -0.5905 0.1097 0.041 Uiso 1 1 calc R . .
C76 C -0.2353(2) -0.4992(4) 0.0982(3) 0.0264(15) Uani 1 1 d . . .
H76A H -0.2456 -0.5340 0.1196 0.032 Uiso 1 1 calc R . .
C81 C -0.33887(17) -0.2999(4) 0.0266(2) 0.0138(12) Uani 1 1 d . . .
C82 C -0.35827(18) -0.2138(4) 0.0328(2) 0.0178(13) Uani 1 1 d . . .
H82A H -0.3499 -0.1890 0.0672 0.021 Uiso 1 1 calc R . .
C83 C -0.38969(18) -0.1647(4) -0.0110(2) 0.0192(14) Uani 1 1 d . . .
H83A H -0.4025 -0.1059 -0.0067 0.023 Uiso 1 1 calc R . .
C84 C -0.4023(2) -0.2010(4) -0.0608(3) 0.0252(15) Uani 1 1 d . . .
H84A H -0.4244 -0.1678 -0.0906 0.030 Uiso 1 1 calc R . .
C85 C -0.38321(19) -0.2853(4) -0.0680(2) 0.0208(14) Uani 1 1 d . . .
H85A H -0.3916 -0.3092 -0.1025 0.025 Uiso 1 1 calc R . .
C86 C -0.35177(18) -0.3345(4) -0.0242(2) 0.0182(13) Uani 1 1 d . . .
H86A H -0.3389 -0.3928 -0.0289 0.022 Uiso 1 1 calc R . .
C91 C -0.33291(17) -0.4639(4) 0.0931(2) 0.0136(12) Uani 1 1 d . . .
C92 C -0.33733(18) -0.4747(4) 0.1388(2) 0.0158(13) Uani 1 1 d . . .
H92A H -0.3227 -0.4307 0.1672 0.019 Uiso 1 1 calc R . .
C93 C -0.36290(18) -0.5493(4) 0.1433(2) 0.0169(13) Uani 1 1 d . . .
H93A H -0.3657 -0.5562 0.1750 0.020 Uiso 1 1 calc R . .
C94 C -0.38458(19) -0.6142(4) 0.1027(2) 0.0224(14) Uani 1 1 d . . .
H94A H -0.4020 -0.6655 0.1064 0.027 Uiso 1 1 calc R . .
C95 C -0.3805(2) -0.6033(4) 0.0556(3) 0.0321(17) Uani 1 1 d . . .
H95A H -0.3954 -0.6464 0.0267 0.038 Uiso 1 1 calc R . .
C96 C -0.35420(16) -0.5278(3) 0.0529(2) 0.0293(16) Uani 1 1 d . . .
H96A H -0.3508 -0.5203 0.0216 0.035 Uiso 1 1 calc R . .
Cl01 Cl -0.23291(16) 0.2590(3) -0.0381(2) 0.104(3) Uiso 0.411(8) 1 d PR . .
C01 C -0.23218(16) 0.2073(3) 0.0144(2) 0.047(10) Uiso 0.206(4) 1 d PR . .
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'
P P 0.1023 0.0942 '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
Zr2 N Zr2 179.3(3) . 2 ?
Zr2 N Zr3 90.12(12) . 2 ?
Zr2 N Zr3 90.37(12) 2 2 ?
Zr2 N Zr3 90.37(12) . . ?
Zr2 N Zr3 90.12(12) 2 . ?
Zr3 N Zr3 90.1(2) 2 . ?
Zr2 N Zr1 89.51(12) . . ?
Zr2 N Zr1 89.99(12) 2 . ?
Zr3 N Zr1 179.60(12) 2 . ?
Zr3 N Zr1 90.026(18) . . ?
Zr2 N Zr1 89.99(12) . 2 ?
Zr2 N Zr1 89.51(12) 2 2 ?
Zr3 N Zr1 90.026(18) 2 2 ?
Zr3 N Zr1 179.60(12) . 2 ?
Zr1 N Zr1 89.8(2) . 2 ?
N Zr1 Cl1 94.72(12) . . ?
N Zr1 Cl4 94.85(12) . . ?
Cl1 Zr1 Cl4 170.27(5) . . ?
N Zr1 Cl3 95.15(4) . . ?
Cl1 Zr1 Cl3 90.28(4) . . ?
Cl4 Zr1 Cl3 90.64(5) . . ?
N Zr1 Cl7 94.91(4) . . ?
Cl1 Zr1 Cl7 88.78(4) . . ?
Cl4 Zr1 Cl7 88.62(5) . . ?
Cl3 Zr1 Cl7 169.94(5) . . ?
N Zr1 Cl8 179.45(6) . . ?
Cl1 Zr1 Cl8 85.12(5) . . ?
Cl4 Zr1 Cl8 85.33(5) . . ?
Cl3 Zr1 Cl8 84.33(5) . . ?
Cl7 Zr1 Cl8 85.61(5) . . ?
N Zr1 Zr2 45.054(14) . . ?
Cl1 Zr1 Zr2 93.32(3) . . ?
Cl4 Zr1 Zr2 94.70(4) . . ?
Cl3 Zr1 Zr2 50.10(3) . . ?
Cl7 Zr1 Zr2 139.96(4) . . ?
Cl8 Zr1 Zr2 134.42(4) . . ?
N Zr1 Zr2 44.817(14) . 2 ?
Cl1 Zr1 Zr2 93.00(3) . 2 ?
Cl4 Zr1 Zr2 92.52(4) . 2 ?
Cl3 Zr1 Zr2 139.96(4) . 2 ?
Cl7 Zr1 Zr2 50.10(3) . 2 ?
Cl8 Zr1 Zr2 135.70(4) . 2 ?
Zr2 Zr1 Zr2 89.87(2) . 2 ?
N Zr1 Zr1 45.09(11) . 2 ?
Cl1 Zr1 Zr1 49.63(3) . 2 ?
Cl4 Zr1 Zr1 139.91(3) . 2 ?
Cl3 Zr1 Zr1 94.13(4) . 2 ?
Cl7 Zr1 Zr1 92.89(4) . 2 ?
Cl8 Zr1 Zr1 134.74(3) . 2 ?
Zr2 Zr1 Zr1 60.078(17) . 2 ?
Zr2 Zr1 Zr1 59.666(17) 2 2 ?
N Zr1 Zr3 44.90(11) . . ?
Cl1 Zr1 Zr3 139.61(4) . . ?
Cl4 Zr1 Zr3 49.97(3) . . ?
Cl3 Zr1 Zr3 93.40(4) . . ?
Cl7 Zr1 Zr3 93.80(4) . . ?
Cl8 Zr1 Zr3 135.27(4) . . ?
Zr2 Zr1 Zr3 60.186(17) . . ?
Zr2 Zr1 Zr3 59.905(17) 2 . ?
Zr1 Zr1 Zr3 89.987(13) 2 . ?
N Zr2 Cl3 95.64(12) . . ?
N Zr2 Cl5 94.75(12) . . ?
Cl3 Zr2 Cl5 169.36(5) . . ?
N Zr2 Cl6 94.70(12) . . ?
Cl3 Zr2 Cl6 88.52(5) . . ?
Cl5 Zr2 Cl6 88.34(5) . . ?
N Zr2 Cl7 95.32(12) . 2 ?
Cl3 Zr2 Cl7 89.68(5) . 2 ?
Cl5 Zr2 Cl7 91.65(5) . 2 ?
Cl6 Zr2 Cl7 169.94(5) . 2 ?
N Zr2 Cl10 178.26(5) . . ?
Cl3 Zr2 Cl10 85.50(5) . . ?
Cl5 Zr2 Cl10 84.17(5) . . ?
Cl6 Zr2 Cl10 86.64(5) . . ?
Cl7 Zr2 Cl10 83.36(5) 2 . ?
N Zr2 Zr1 45.44(12) . . ?
Cl3 Zr2 Zr1 50.21(3) . . ?
Cl5 Zr2 Zr1 140.16(4) . . ?
Cl6 Zr2 Zr1 93.08(4) . . ?
Cl7 Zr2 Zr1 93.36(4) 2 . ?
Cl10 Zr2 Zr1 135.67(4) . . ?
N Zr2 Zr3 45.03(12) . 2 ?
Cl3 Zr2 Zr3 140.67(4) . 2 ?
Cl5 Zr2 Zr3 49.74(4) . 2 ?
Cl6 Zr2 Zr3 93.65(4) . 2 ?
Cl7 Zr2 Zr3 94.01(4) 2 2 ?
Cl10 Zr2 Zr3 133.83(4) . 2 ?
Zr1 Zr2 Zr3 90.470(19) . 2 ?
N Zr2 Zr1 45.19(11) . 2 ?
Cl3 Zr2 Zr1 94.35(4) . 2 ?
Cl5 Zr2 Zr1 94.60(4) . 2 ?
Cl6 Zr2 Zr1 139.89(4) . 2 ?
Cl7 Zr2 Zr1 50.13(3) 2 2 ?
Cl10 Zr2 Zr1 133.47(4) . 2 ?
Zr1 Zr2 Zr1 60.256(19) . 2 ?
Zr3 Zr2 Zr1 60.148(16) 2 2 ?
N Zr2 Zr3 44.91(11) . . ?
Cl3 Zr2 Zr3 93.50(4) . . ?
Cl5 Zr2 Zr3 92.23(4) . . ?
Cl6 Zr2 Zr3 49.79(4) . . ?
Cl7 Zr2 Zr3 140.23(4) 2 . ?
Cl10 Zr2 Zr3 136.41(4) . . ?
Zr1 Zr2 Zr3 60.214(16) . . ?
Zr3 Zr2 Zr3 60.046(19) 2 . ?
Zr1 Zr2 Zr3 90.105(19) 2 . ?
N Zr3 Cl5 94.79(4) . 2 ?
N Zr3 Cl6 94.61(4) . . ?
Cl5 Zr3 Cl6 170.56(5) 2 . ?
N Zr3 Cl9 179.19(9) . . ?
Cl5 Zr3 Cl9 84.62(5) 2 . ?
Cl6 Zr3 Cl9 85.98(5) . . ?
N Zr3 Cl2 94.91(12) . . ?
Cl5 Zr3 Cl2 88.22(4) 2 . ?
Cl6 Zr3 Cl2 90.06(4) . . ?
Cl9 Zr3 Cl2 84.52(5) . . ?
N Zr3 Cl4 94.91(12) . . ?
Cl5 Zr3 Cl4 89.90(5) 2 . ?
Cl6 Zr3 Cl4 90.21(5) . . ?
Cl9 Zr3 Cl4 85.65(5) . . ?
Cl2 Zr3 Cl4 170.13(5) . . ?
N Zr3 Zr2 44.840(14) . 2 ?
Cl5 Zr3 Zr2 49.97(3) 2 2 ?
Cl6 Zr3 Zr2 139.44(4) . 2 ?
Cl9 Zr3 Zr2 134.58(4) . 2 ?
Cl2 Zr3 Zr2 93.74(3) . 2 ?
Cl4 Zr3 Zr2 92.47(4) . 2 ?
N Zr3 Zr3 44.93(11) . 2 ?
Cl5 Zr3 Zr3 92.42(4) 2 2 ?
Cl6 Zr3 Zr3 93.58(4) . 2 ?
Cl9 Zr3 Zr3 134.49(3) . 2 ?
Cl2 Zr3 Zr3 49.97(3) . 2 ?
Cl4 Zr3 Zr3 139.83(3) . 2 ?
Zr2 Zr3 Zr3 60.084(18) 2 2 ?
N Zr3 Zr2 44.716(14) . . ?
Cl5 Zr3 Zr2 139.49(4) 2 . ?
Cl6 Zr3 Zr2 49.89(4) . . ?
Cl9 Zr3 Zr2 135.86(4) . . ?
Cl2 Zr3 Zr2 93.57(3) . . ?
Cl4 Zr3 Zr2 94.15(4) . . ?
Zr2 Zr3 Zr2 89.56(2) 2 . ?
Zr3 Zr3 Zr2 59.869(17) 2 . ?
N Zr3 Zr1 45.08(11) . . ?
Cl5 Zr3 Zr1 94.61(4) 2 . ?
Cl6 Zr3 Zr1 92.67(4) . . ?
Cl9 Zr3 Zr1 135.49(4) . . ?
Cl2 Zr3 Zr1 139.98(4) . . ?
Cl4 Zr3 Zr1 49.85(3) . . ?
Zr2 Zr3 Zr1 59.947(17) 2 . ?
Zr3 Zr3 Zr1 90.011(13) 2 . ?
Zr2 Zr3 Zr1 59.600(17) . . ?
Zr1 Cl1 Zr1 80.75(6) . 2 ?
Zr3 Cl2 Zr3 80.05(6) 2 . ?
Zr2 Cl3 Zr1 79.69(4) . . ?
Zr1 Cl4 Zr3 80.18(4) . . ?
Zr3 Cl5 Zr2 80.29(4) 2 . ?
Zr3 Cl6 Zr2 80.32(5) . . ?
Zr2 Cl7 Zr1 79.77(4) 2 . ?
N2 P1 C31 111.61(19) . . ?
N2 P1 C21 110.3(2) . . ?
C31 P1 C21 109.0(3) . . ?
N2 P1 C11 109.39(19) . . ?
C31 P1 C11 106.9(3) . . ?
C21 P1 C11 109.5(3) . . ?
N1 P2 C61 114.1(2) . . ?
N1 P2 C51 107.6(3) . . ?
C61 P2 C51 108.5(3) . . ?
N1 P2 C41 111.4(2) . . ?
C61 P2 C41 107.4(2) . . ?
C51 P2 C41 107.7(3) . . ?
N1 P3 C81 109.0(3) . . ?
N1 P3 C71 115.3(3) . . ?
C81 P3 C71 107.5(3) . . ?
N1 P3 C91 109.2(3) . . ?
C81 P3 C91 107.8(3) . . ?
C71 P3 C91 107.8(3) . . ?
P2 N1 P3 142.9(3) . . ?
P1 N2 P1 180.00(12) . 5_565 ?
C16 C11 C12 120.7(5) . . ?
C16 C11 P1 119.9(5) . . ?
C12 C11 P1 118.4(5) . . ?
C11 C12 C13 118.5(7) . . ?
C14 C13 C12 119.7(7) . . ?
C15 C14 C13 121.7(7) . . ?
C14 C15 C16 119.4(7) . . ?
C15 C16 C11 120.0(7) . . ?
C26 C21 C22 119.2(5) . . ?
C26 C21 P1 122.6(5) . . ?
C22 C21 P1 118.1(4) . . ?
C23 C22 C21 119.8(6) . . ?
C24 C23 C22 120.9(6) . . ?
C23 C24 C25 119.2(6) . . ?
C26 C25 C24 119.5(6) . . ?
C25 C26 C21 121.4(6) . . ?
C32 C31 C36 119.9(5) . . ?
C32 C31 P1 120.2(4) . . ?
C36 C31 P1 119.8(4) . . ?
C31 C32 C33 120.1(6) . . ?
C34 C33 C32 119.4(6) . . ?
C35 C34 C33 120.5(6) . . ?
C34 C35 C36 120.9(6) . . ?
C31 C36 C35 119.1(6) . . ?
C42 C41 C46 119.2(5) . . ?
C42 C41 P2 119.5(4) . . ?
C46 C41 P2 121.3(5) . . ?
C41 C42 C43 120.2(6) . . ?
C44 C43 C42 120.6(6) . . ?
C45 C44 C43 119.7(6) . . ?
C44 C45 C46 120.0(6) . . ?
C45 C46 C41 120.5(6) . . ?
C56 C51 C52 120.0(5) . . ?
C56 C51 P2 118.8(4) . . ?
C52 C51 P2 121.2(4) . . ?
C51 C52 C53 119.8(5) . . ?
C54 C53 C52 119.2(5) . . ?
C53 C54 C55 120.9(6) . . ?
C56 C55 C54 120.2(6) . . ?
C55 C56 C51 119.9(5) . . ?
C62 C61 C66 119.1(5) . . ?
C62 C61 P2 122.1(4) . . ?
C66 C61 P2 118.6(4) . . ?
C61 C62 C63 120.4(6) . . ?
C64 C63 C62 120.0(6) . . ?
C63 C64 C65 120.2(6) . . ?
C66 C65 C64 120.0(6) . . ?
C65 C66 C61 120.2(6) . . ?
C76 C71 C72 118.8(5) . . ?
C76 C71 P3 120.2(4) . . ?
C72 C71 P3 120.6(4) . . ?
C73 C72 C71 121.0(6) . . ?
C72 C73 C74 120.0(6) . . ?
C75 C74 C73 119.8(6) . . ?
C74 C75 C76 120.6(6) . . ?
C71 C76 C75 119.7(6) . . ?
C86 C81 C82 118.7(5) . . ?
C86 C81 P3 122.9(4) . . ?
C82 C81 P3 118.3(4) . . ?
C83 C82 C81 120.2(5) . . ?
C84 C83 C82 120.1(6) . . ?
C83 C84 C85 120.8(6) . . ?
C84 C85 C86 119.3(6) . . ?
C85 C86 C81 121.0(5) . . ?
C96 C91 C92 118.9(5) . . ?
C96 C91 P3 119.6(4) . . ?
C92 C91 P3 121.5(4) . . ?
C93 C92 C91 120.1(5) . . ?
C92 C93 C94 121.3(5) . . ?
C93 C94 C95 119.1(5) . . ?
C96 C95 C94 117.8(6) . . ?
C91 C96 C95 122.9(5) . . ?
C01 Cl01 C01 58.5(3) . 7_455 ?
C01 C01 Cl01 60.8(3) 7_455 . ?
C01 C01 Cl01 60.7(3) 7_455 7_455 ?
Cl01 C01 Cl01 121.5(3) . 7_455 ?
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
N Zr2 2.2876(6) . ?
N Zr2 2.2876(6) 2 ?
N Zr3 2.295(5) 2 ?
N Zr3 2.295(5) . ?
N Zr1 2.303(5) . ?
N Zr1 2.303(5) 2 ?
Zr1 Cl1 2.5096(15) . ?
Zr1 Cl4 2.5227(14) . ?
Zr1 Cl3 2.5241(15) . ?
Zr1 Cl7 2.5311(15) . ?
Zr1 Cl8 2.5367(14) . ?
Zr1 Zr2 3.2320(8) . ?
Zr1 Zr2 3.2456(8) 2 ?
Zr1 Zr1 3.2513(10) 2 ?
Zr1 Zr3 3.2521(7) . ?
Zr2 Cl3 2.5201(15) . ?
Zr2 Cl5 2.5203(15) . ?
Zr2 Cl6 2.5225(15) . ?
Zr2 Cl7 2.5300(15) 2 ?
Zr2 Cl10 2.5335(16) . ?
Zr2 Zr3 3.2442(8) 2 ?
Zr2 Zr1 3.2456(8) 2 ?
Zr2 Zr3 3.2512(8) . ?
Zr3 Cl5 2.5119(16) 2 ?
Zr3 Cl6 2.5189(16) . ?
Zr3 Cl9 2.5201(15) . ?
Zr3 Cl2 2.5266(16) . ?
Zr3 Cl4 2.5271(14) . ?
Zr3 Zr2 3.2442(8) 2 ?
Zr3 Zr3 3.2500(10) 2 ?
Cl1 Zr1 2.5096(15) 2 ?
Cl2 Zr3 2.5266(16) 2 ?
Cl5 Zr3 2.5119(16) 2 ?
Cl7 Zr2 2.5300(15) 2 ?
P1 N2 1.5545(15) . ?
P1 C31 1.800(6) . ?
P1 C21 1.804(6) . ?
P1 C11 1.808(5) . ?
P2 N1 1.579(5) . ?
P2 C61 1.797(6) . ?
P2 C51 1.803(6) . ?
P2 C41 1.809(6) . ?
P3 N1 1.579(5) . ?
P3 C81 1.792(6) . ?
P3 C71 1.794(5) . ?
P3 C91 1.795(6) . ?
N2 P1 1.5545(15) 5_565 ?
C11 C16 1.391(8) . ?
C11 C12 1.396(8) . ?
C12 C13 1.399(9) . ?
C13 C14 1.386(11) . ?
C14 C15 1.366(11) . ?
C15 C16 1.384(9) . ?
C21 C26 1.377(8) . ?
C21 C22 1.397(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.377(8) . ?
C24 C25 1.408(8) . ?
C25 C26 1.369(8) . ?
C31 C32 1.390(8) . ?
C31 C36 1.394(8) . ?
C32 C33 1.403(8) . ?
C33 C34 1.382(9) . ?
C34 C35 1.372(8) . ?
C35 C36 1.397(8) . ?
C41 C42 1.375(8) . ?
C41 C46 1.390(8) . ?
C42 C43 1.382(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.376(9) . ?
C45 C46 1.381(8) . ?
C51 C56 1.390(7) . ?
C51 C52 1.395(8) . ?
C52 C53 1.402(8) . ?
C53 C54 1.379(8) . ?
C54 C55 1.384(9) . ?
C55 C56 1.380(8) . ?
C61 C62 1.381(8) . ?
C61 C66 1.402(8) . ?
C62 C63 1.385(8) . ?
C63 C64 1.377(8) . ?
C64 C65 1.384(8) . ?
C65 C66 1.377(8) . ?
C71 C76 1.390(8) . ?
C71 C72 1.404(8) . ?
C72 C73 1.373(8) . ?
C73 C74 1.390(8) . ?
C74 C75 1.378(9) . ?
C75 C76 1.398(8) . ?
C81 C86 1.389(8) . ?
C81 C82 1.401(8) . ?
C82 C83 1.387(8) . ?
C83 C84 1.373(8) . ?
C84 C85 1.384(8) . ?
C85 C86 1.386(8) . ?
C91 C96 1.361(7) . ?
C91 C92 1.377(7) . ?
C92 C93 1.377(8) . ?
C93 C94 1.378(8) . ?
C94 C95 1.410(8) . ?
C95 C96 1.385(8) . ?
Cl01 C01 1.6443 . ?
Cl01 C01 1.646(10) 7_455 ?
C01 C01 1.608(10) 7_455 ?
C01 Cl01 1.646(10) 7_455 ?
