#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323551.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_4323551
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
;
reaction of ZrCl4 with HSnBu3 followed addition of [Et4N]Cl
;
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         '3(C8 H20 N),Zr6 Cl18 H5,2.43(C2 H3 N)'
_chemical_formula_structural     '[N (C2 H5)4][Zr6 Cl18 H5] 2.43(C H3 C N)'
_chemical_formula_sum            'C28.87 H70.92 Cl18 N5.43 Zr6'
_chemical_formula_weight         1679.77
_chemical_melting_point          ?
_chemical_name_systematic
; 
 tris(tetraethylammonium) dodecakis-μ-chloro-hexachloro-pentahydrido-
 hexa-zirconium 2.43-acetonitrile solvate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.156(1)
_cell_length_b                   24.584(3)
_cell_length_c                   11.713(2)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     6091.9(13)
_computing_cell_refinement       Madnes
_computing_data_collection       'MicroVax 3900'
_computing_data_reduction        absued
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'frame data from omega scans'
_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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25916
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.260
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_obs          0.0862
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+65.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1782
_refine_ls_wR_factor_obs         0.1676
_reflns_number_observed          4560
_reflns_number_total             5250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960173i_6.cif
_cod_data_source_block           2c.2.43CH3CN
_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^)+(0.0459P)^2^+65.3926P] 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^)+(0.0459P)^2^+65.3926P] 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        6092(1)
_cod_database_code               4323551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.44141(4) 0.55920(4) 0.12667(8) 0.0280(2) Uani 1 d . .
Zr2 Zr 0.45385(4) 0.54485(4) -0.16334(8) 0.0280(2) Uani 1 d . .
Zr3 Zr 0.41407(4) 0.43588(4) 0.00066(8) 0.0270(2) Uani 1 d . .
Cl1 Cl 0.35756(11) 0.48116(10) -0.1685(2) 0.0336(6) Uani 1 d . .
Cl2 Cl 0.54167(11) 0.61679(9) -0.1735(2) 0.0331(5) Uani 1 d . .
Cl3 Cl 0.34649(10) 0.49429(10) 0.1349(2) 0.0320(5) Uani 1 d . .
Cl4 Cl 0.37984(14) 0.61975(11) 0.2545(3) 0.0481(7) Uani 1 d . .
Cl5 Cl 0.48461(11) 0.51371(10) 0.3085(2) 0.0362(6) Uani 1 d . .
Cl6 Cl 0.53003(11) 0.63113(10) 0.1352(2) 0.0359(6) Uani 1 d . .
Cl7 Cl 0.38888(11) 0.61111(10) -0.0394(2) 0.0356(6) Uani 1 d . .
Cl8 Cl 0.32447(12) 0.37005(11) 0.0026(2) 0.0401(6) Uani 1 d . .
Cl9 Cl 0.40628(13) 0.58784(11) -0.3334(2) 0.0449(7) Uani 1 d . .
N1 N 0.1709(4) 0.5932(4) -0.0069(7) 0.036(2) Uani 1 d . .
C11 C 0.1996(6) 0.6431(6) 0.0465(11) 0.057(3) Uani 1 d . .
H11A H 0.1772(6) 0.6749(6) 0.0190(11) 0.068 Uiso 1 calc R .
H11B H 0.2432(6) 0.6461(6) 0.0216(11) 0.068 Uiso 1 calc R .
C12 C 0.1980(7) 0.6430(7) 0.1762(10) 0.079(5) Uani 1 d . .
H12A H 0.2158(50) 0.6763(21) 0.2044(11) 0.119 Uiso 1 calc R .
H12B H 0.2221(45) 0.6127(27) 0.2044(11) 0.119 Uiso 1 calc R .
H12C H 0.1550(8) 0.6398(47) 0.2017(10) 0.119 Uiso 1 calc R .
C21 C 0.2106(5) 0.5452(5) 0.0226(9) 0.047(3) Uani 1 d . .
H21A H 0.2079(5) 0.5391(5) 0.1043(9) 0.056 Uiso 1 calc R .
H21B H 0.2543(5) 0.5537(5) 0.0048(9) 0.056 Uiso 1 calc R .
C22 C 0.1931(6) 0.4934(5) -0.0373(11) 0.057(3) Uani 1 d . .
H22A H 0.1492(12) 0.4858(20) -0.0250(64) 0.086 Uiso 1 calc R .
H22B H 0.2182(30) 0.4640(8) -0.0076(54) 0.086 Uiso 1 calc R .
H22C H 0.2010(39) 0.4972(14) -0.1176(15) 0.086 Uiso 1 calc R .
C31 C 0.1032(5) 0.5837(5) 0.0312(11) 0.051(3) Uani 1 d . .
H31A H 0.0865(5) 0.5531(5) -0.0115(11) 0.061 Uiso 1 calc R .
H31B H 0.1038(5) 0.5733(5) 0.1110(11) 0.061 Uiso 1 calc R .
C32 C 0.0589(5) 0.6297(5) 0.0183(12) 0.057(3) Uani 1 d . .
H32A H 0.0174(10) 0.6186(12) 0.0422(72) 0.085 Uiso 1 calc R .
H32B H 0.0576(32) 0.6407(24) -0.0603(17) 0.085 Uiso 1 calc R .
H32C H 0.0728(24) 0.6596(14) 0.0645(59) 0.085 Uiso 1 calc R .
C41 C 0.1695(5) 0.6030(5) -0.1377(9) 0.046(3) Uani 1 d . .
H41A H 0.1460(5) 0.5737(5) -0.1737(9) 0.055 Uiso 1 calc R .
H41B H 0.1471(5) 0.6366(5) -0.1531(9) 0.055 Uiso 1 calc R .
C42 C 0.2351(5) 0.6061(6) -0.1912(10) 0.057(4) Uani 1 d . .
H42A H 0.2316(7) 0.6187(37) -0.2685(28) 0.086 Uiso 1 calc R .
H42B H 0.2542(18) 0.5707(9) -0.1905(72) 0.086 Uiso 1 calc R .
H42C H 0.2608(15) 0.6309(29) -0.1482(48) 0.086 Uiso 1 calc R .
N2 N 0.1416(5) 0.2500 0.0639(11) 0.033(3) Uani 1 d S .
C51 C 0.1045(12) 0.2766(9) 0.1580(23) 0.054(7) Uani 0.50 d P .
C52 C 0.0736(9) 0.2500 0.2430(20) 0.089(8) Uani 1 d S .
C61 C 0.1713(11) 0.2946(10) -0.0093(23) 0.054(7) Uani 0.50 d P .
C62 C 0.2113(11) 0.2306(9) -0.1121(21) 0.055(7) Uiso 0.50 d P .
C71 C 0.0993(10) 0.2897(9) -0.0095(19) 0.041(5) Uani 0.50 d P .
C72 C 0.0454(8) 0.2500 -0.0685(19) 0.083(8) Uani 1 d S .
C81 C 0.1939(9) 0.2904(8) 0.1114(17) 0.030(4) Uani 0.50 d P .
C82 C 0.2416(10) 0.2500 0.1878(20) 0.088(8) Uani 1 d S .
N3 N 0.1004(11) 0.7500 0.8299(24) 0.094(7) Uani 1 d S .
C1 C 0.0967(10) 0.7500 0.7329(31) 0.076(8) Uani 1 d S .
C2 C 0.0877(11) 0.7500 0.6089(23) 0.083(8) Uani 1 d S .
H2A H 0.1159(78) 0.7241(68) 0.5746(29) 0.124 Uiso 0.50 calc PR .
H2B H 0.0965(106) 0.7856(24) 0.5792(34) 0.124 Uiso 0.50 calc PR .
H2C H 0.0449(31) 0.7403(92) 0.5915(24) 0.124 Uiso 0.50 calc PR .
N4 N 0.2024(10) 0.2500 0.5046(19) 0.086(6) Uani 1 d S .
C3 C 0.1552(10) 0.2500 0.5422(19) 0.059(5) Uani 1 d S .
C4 C 0.0910(10) 0.2500 0.5886(19) 0.067(6) Uani 1 d S .
H4A H 0.0809(35) 0.2143(20) 0.6166(155) 0.100 Uiso 0.50 calc PR .
H4B H 0.0616(13) 0.2599(78) 0.5297(46) 0.100 Uiso 0.50 calc PR .
H4C H 0.0884(26) 0.2757(58) 0.6501(112) 0.100 Uiso 0.50 calc PR .
C6 C 0.1101(40) 0.7500 0.1147(81) 0.055(24) Uiso 0.22(3) d SP .
C5 C 0.1075(35) 0.7500 0.2338(120) 0.079(38) Uani 0.22(3) d SP .
N5 N 0.1120(51) 0.7500 0.3699(100) 0.107(38) Uiso 0.22(3) d SP .
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'
N N 0.0061 0.0033 '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
Cl4 Zr1 Cl3 86.54(9) . . ?
Cl4 Zr1 Cl5 87.0(1) . . ?
Cl3 Zr1 Cl5 88.67(8) . . ?
Cl4 Zr1 Cl7 86.1(1) . . ?
Cl3 Zr1 Cl7 89.93(8) . . ?
Cl5 Zr1 Cl7 173.05(9) . . ?
Cl4 Zr1 Cl6 86.94(9) . . ?
Cl3 Zr1 Cl6 173.46(8) . . ?
Cl5 Zr1 Cl6 90.43(9) . . ?
Cl7 Zr1 Cl6 90.19(9) . . ?
Cl4 Zr1 Zr3 135.61(8) . 5_665 ?
Cl3 Zr1 Zr3 137.84(6) . 5_665 ?
Cl5 Zr1 Zr3 93.38(6) . 5_665 ?
Cl7 Zr1 Zr3 92.23(6) . 5_665 ?
Cl6 Zr1 Zr3 48.68(6) . 5_665 ?
Cl4 Zr1 Zr2 135.64(8) . 5_665 ?
Cl3 Zr1 Zr2 92.14(6) . 5_665 ?
Cl5 Zr1 Zr2 48.64(6) . 5_665 ?
Cl7 Zr1 Zr2 138.25(7) . 5_665 ?
Cl6 Zr1 Zr2 92.12(6) . 5_665 ?
Zr3 Zr1 Zr2 59.89(3) 5_665 5_665 y
Cl4 Zr1 Zr3 134.70(8) . . ?
Cl3 Zr1 Zr3 48.17(6) . . ?
Cl5 Zr1 Zr3 91.83(6) . . ?
Cl7 Zr1 Zr3 92.31(6) . . ?
Cl6 Zr1 Zr3 138.35(7) . . ?
Zr3 Zr1 Zr3 89.67(3) 5_665 . y
Zr2 Zr1 Zr3 59.98(3) 5_665 . y
Cl4 Zr1 Zr2 134.48(8) . . ?
Cl3 Zr1 Zr2 91.91(6) . . ?
Cl5 Zr1 Zr2 138.48(6) . . ?
Cl7 Zr1 Zr2 48.38(6) . . ?
Cl6 Zr1 Zr2 93.06(7) . . ?
Zr3 Zr1 Zr2 60.01(3) 5_665 . y
Zr2 Zr1 Zr2 89.87(3) 5_665 . y
Zr3 Zr1 Zr2 59.60(3) . . y
Cl9 Zr2 Cl2 87.86(9) . . ?
Cl9 Zr2 Cl1 85.34(9) . . ?
Cl2 Zr2 Cl1 172.75(8) . . ?
Cl9 Zr2 Cl7 88.08(9) . . ?
Cl2 Zr2 Cl7 88.67(8) . . ?
Cl1 Zr2 Cl7 88.61(8) . . ?
Cl9 Zr2 Cl5 85.0(1) . 5_665 ?
Cl2 Zr2 Cl5 89.35(8) . 5_665 ?
Cl1 Zr2 Cl5 92.54(8) . 5_665 ?
Cl7 Zr2 Cl5 172.87(9) . 5_665 ?
Cl9 Zr2 Zr3 133.76(7) . . ?
Cl2 Zr2 Zr3 138.37(7) . . ?
Cl1 Zr2 Zr3 48.51(6) . . ?
Cl7 Zr2 Zr3 92.74(7) . . ?
Cl5 Zr2 Zr3 93.29(7) 5_665 . ?
Cl9 Zr2 Zr1 133.41(8) . 5_665 ?
Cl2 Zr2 Zr1 92.99(6) . 5_665 ?
Cl1 Zr2 Zr1 93.50(6) . 5_665 ?
Cl7 Zr2 Zr1 138.51(7) . 5_665 ?
Cl5 Zr2 Zr1 48.45(6) 5_665 5_665 ?
Zr3 Zr2 Zr1 59.95(3) . 5_665 y
Cl9 Zr2 Zr3 136.40(7) . 5_665 ?
Cl2 Zr2 Zr3 48.57(6) . 5_665 ?
Cl1 Zr2 Zr3 138.26(7) . 5_665 ?
Cl7 Zr2 Zr3 91.98(6) . 5_665 ?
Cl5 Zr2 Zr3 91.84(6) 5_665 5_665 ?
Zr3 Zr2 Zr3 89.80(3) . 5_665 y
Zr1 Zr2 Zr3 60.15(3) 5_665 5_665 y
Cl9 Zr2 Zr1 136.44(8) . . ?
Cl2 Zr2 Zr1 91.76(6) . . ?
Cl1 Zr2 Zr1 91.45(7) . . ?
Cl7 Zr2 Zr1 48.38(6) . . ?
Cl5 Zr2 Zr1 138.55(7) 5_665 . ?
Zr3 Zr2 Zr1 60.14(3) . . y
Zr1 Zr2 Zr1 90.13(3) 5_665 . y
Zr3 Zr2 Zr1 59.69(3) 5_665 . y
Cl8 Zr3 Cl3 86.22(8) . . ?
Cl8 Zr3 Cl1 86.23(9) . . ?
Cl3 Zr3 Cl1 88.33(8) . . ?
Cl8 Zr3 Cl6 86.53(9) . 5_665 ?
Cl3 Zr3 Cl6 172.74(8) . 5_665 ?
Cl1 Zr3 Cl6 90.81(9) . 5_665 ?
Cl8 Zr3 Cl2 86.74(9) . 5_665 ?
Cl3 Zr3 Cl2 90.13(8) . 5_665 ?
Cl1 Zr3 Cl2 172.89(8) . 5_665 ?
Cl6 Zr3 Cl2 89.85(9) 5_665 5_665 ?
Cl8 Zr3 Zr2 134.78(7) . . ?
Cl3 Zr3 Zr2 92.47(6) . . ?
Cl1 Zr3 Zr2 48.56(5) . . ?
Cl6 Zr3 Zr2 92.35(7) 5_665 . ?
Cl2 Zr3 Zr2 138.48(6) 5_665 . ?
Cl8 Zr3 Zr1 135.24(7) . 5_665 ?
Cl3 Zr3 Zr1 138.53(6) . 5_665 ?
Cl1 Zr3 Zr1 93.71(6) . 5_665 ?
Cl6 Zr3 Zr1 48.71(6) 5_665 5_665 ?
Cl2 Zr3 Zr1 92.05(6) 5_665 5_665 ?
Zr2 Zr3 Zr1 60.16(3) . 5_665 y
Cl8 Zr3 Zr2 135.02(8) . 5_665 ?
Cl3 Zr3 Zr2 92.09(6) . 5_665 ?
Cl1 Zr3 Zr2 138.70(6) . 5_665 ?
Cl6 Zr3 Zr2 93.31(6) 5_665 5_665 ?
Cl2 Zr3 Zr2 48.29(5) 5_665 5_665 ?
Zr2 Zr3 Zr2 90.20(3) . 5_665 y
Zr1 Zr3 Zr2 60.30(3) 5_665 5_665 y
Cl8 Zr3 Zr1 134.43(7) . . ?
Cl3 Zr3 Zr1 48.21(5) . . ?
Cl1 Zr3 Zr1 91.58(6) . . ?
Cl6 Zr3 Zr1 139.03(6) 5_665 . ?
Cl2 Zr3 Zr1 92.57(6) 5_665 . ?
Zr2 Zr3 Zr1 60.26(3) . . y
Zr1 Zr3 Zr1 90.32(3) 5_665 . y
Zr2 Zr3 Zr1 59.87(3) 5_665 . y
Zr3 Cl1 Zr2 82.93(7) . . y
Zr2 Cl2 Zr3 83.14(7) . 5_665 y
Zr3 Cl3 Zr1 83.62(7) . . y
Zr1 Cl5 Zr2 82.91(8) . 5_665 y
Zr3 Cl6 Zr1 82.61(7) 5_665 . y
Zr2 Cl7 Zr1 83.24(7) . . y
C21 N1 C11 108.8(8) . . ?
C21 N1 C31 110.0(8) . . ?
C11 N1 C31 112.6(9) . . ?
C21 N1 C41 111.3(9) . . ?
C11 N1 C41 107.0(8) . . ?
C31 N1 C41 107.1(8) . . ?
N1 C11 C12 114(1) . . ?
N1 C21 C22 115.2(9) . . ?
C32 C31 N1 117(1) . . ?
C42 C41 N1 113.3(9) . . ?
C51 N2 C61 108(1) 7_565 7_565 ?
C51 N2 C61 108(1) . . ?
C51 N2 C71 112(1) . 7_565 ?
C61 N2 C71 112(1) . 7_565 ?
C51 N2 C71 112(1) 7_565 . ?
C61 N2 C71 112(1) 7_565 . ?
C51 N2 C81 112(1) . 7_565 ?
C61 N2 C81 111(1) . 7_565 ?
C71 N2 C81 101(1) 7_565 7_565 ?
C51 N2 C81 112(1) 7_565 . ?
C61 N2 C81 111(1) 7_565 . ?
C71 N2 C81 101(1) . . ?
C52 C51 N2 125(2) . . ?
N2 C61 C62 111(2) . 7_565 ?
N2 C71 C72 105(1) . . ?
N2 C81 C82 104(1) . . ?
N3 C1 C2 176(3) . . ?
N4 C3 C4 178(2) . . ?
C6 C5 N5 174(8) . . ?
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 Cl4 2.481(3) . y
Zr1 Cl3 2.567(2) . y
Zr1 Cl5 2.573(3) . y
Zr1 Cl7 2.579(3) . y
Zr1 Cl6 2.579(2) . y
Zr1 Zr3 3.404(1) 5_665 y
Zr1 Zr2 3.411(1) 5_665 y
Zr1 Zr3 3.421(1) . y
Zr1 Zr2 3.425(1) . y
Zr2 Cl9 2.469(3) . y
Zr2 Cl2 2.568(2) . y
Zr2 Cl1 2.570(2) . y
Zr2 Cl7 2.579(3) . y
Zr2 Cl5 2.580(3) 5_665 y
Zr2 Zr3 3.402(1) . y
Zr2 Zr1 3.411(1) 5_665 y
Zr2 Zr3 3.415(1) 5_665 y
Zr3 Cl8 2.493(3) . y
Zr3 Cl3 2.565(2) . y
Zr3 Cl1 2.568(3) . y
Zr3 Cl6 2.578(3) 5_665 y
Zr3 Cl2 2.579(3) 5_665 y
Zr3 Zr1 3.404(1) 5_665 y
Zr3 Zr2 3.415(1) 5_665 y
Cl2 Zr3 2.579(3) 5_665 ?
Cl5 Zr2 2.580(3) 5_665 ?
Cl6 Zr3 2.578(3) 5_665 ?
N1 C21 1.49(1) . ?
N1 C11 1.50(1) . ?
N1 C31 1.52(1) . ?
N1 C41 1.55(1) . ?
C11 C12 1.52(2) . ?
C21 C22 1.50(2) . ?
C31 C32 1.47(2) . ?
C41 C42 1.53(2) . ?
N2 C51 1.50(2) . ?
N2 C51 1.50(2) 7_565 ?
N2 C61 1.53(2) 7_565 ?
N2 C61 1.53(2) . ?
N2 C71 1.58(2) 7_565 ?
N2 C71 1.58(2) . ?
N2 C81 1.59(2) 7_565 ?
N2 C81 1.59(2) . ?
C51 C51 1.31(4) 7_565 ?
C51 C52 1.36(3) . ?
C52 C51 1.36(3) 7_565 ?
C61 C62 1.60(4) 7_565 ?
C62 C61 1.60(4) 7_565 ?
C71 C72 1.65(3) . ?
C72 C71 1.65(3) 7_565 ?
C81 C82 1.68(2) . ?
C82 C81 1.68(2) 7_565 ?
N3 C1 1.14(3) . ?
C1 C2 1.47(4) . ?
N4 C3 1.09(3) . ?
C3 C4 1.46(3) . ?
C6 C5 1.4(1) . ?
C5 N5 1.6(2) . ?
