#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317767.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_4317767
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            'C36 H86 Cl18 N7 Zr6'
_chemical_formula_weight         1802.54
_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-97
_cell_angle_alpha                118.6060(10)
_cell_angle_beta                 93.5280(10)
_cell_angle_gamma                105.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2508(6)
_cell_length_b                   12.5219(6)
_cell_length_c                   12.9996(6)
_cell_measurement_temperature    160(2)
_cell_volume                     1647.76(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13231
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             897
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.658
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1501P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                5808
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107678_4.cif
_cod_data_source_block           Compound4
_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.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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_database_code               4317767
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_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
Zr1 Zr 0.90170(3) 0.10625(4) 0.13395(3) 0.02153(17) Uani 1 1 d . . .
Zr2 Zr 1.16773(3) 0.12188(3) 0.14288(3) 0.02095(16) Uani 1 1 d . . .
Zr3 Zr 0.96879(3) -0.14948(4) 0.05694(3) 0.02139(17) Uani 1 1 d . . .
Cl4 Cl 0.85633(9) -0.04696(10) 0.21361(9) 0.0278(3) Uani 1 1 d . . .
Cl5 Cl 0.92004(9) 0.28105(9) 0.08171(9) 0.0271(3) Uani 1 1 d . . .
Cl6 Cl 1.15284(9) -0.03046(10) 0.22140(9) 0.0270(3) Uani 1 1 d . . .
Cl7 Cl 1.22135(9) 0.30292(10) 0.09741(9) 0.0276(3) Uani 1 1 d . . .
Cl8 Cl 1.35796(9) 0.25333(10) 0.30410(9) 0.0282(2) Uani 1 1 d . . .
Cl9 Cl 0.70362(9) -0.02088(10) -0.00773(9) 0.0281(3) Uani 1 1 d . . .
Cl1 Cl 1.07665(9) 0.25176(10) 0.30934(9) 0.0278(3) Uani 1 1 d . . .
Cl2 Cl 0.78952(9) 0.23088(10) 0.28260(9) 0.0298(3) Uani 1 1 d . . .
Cl3 Cl 0.93478(9) -0.31922(10) 0.11965(9) 0.0287(3) Uani 1 1 d . . .
N N 1.0000 0.0000 0.0000 0.0193(10) Uani 1 2 d S . .
N1 N 1.3436(3) 0.4497(3) 0.7265(3) 0.0275(7) Uani 1 1 d . . .
N2 N 1.1977(3) 0.7104(3) 0.3696(3) 0.0274(7) Uani 1 1 d . . .
C1 C 1.4233(4) 0.4221(4) 0.7986(4) 0.0302(9) Uani 1 1 d . . .
H1A H 1.4473 0.3498 0.7417 0.036 Uiso 1 1 calc R . .
H1B H 1.4941 0.4989 0.8436 0.036 Uiso 1 1 calc R . .
C2 C 1.1813(4) 0.8292(4) 0.4740(4) 0.0306(9) Uani 1 1 d . . .
H2A H 1.1764 0.8159 0.5430 0.037 Uiso 1 1 calc R . .
H2B H 1.2510 0.9049 0.4989 0.037 Uiso 1 1 calc R . .
C5 C 1.2346(4) 0.3324(4) 0.6518(4) 0.0301(9) Uani 1 1 d . . .
H5A H 1.1907 0.3162 0.7073 0.036 Uiso 1 1 calc R . .
H5B H 1.1851 0.3535 0.6061 0.036 Uiso 1 1 calc R . .
C6 C 1.3032(4) 0.5606(4) 0.8092(4) 0.0344(9) Uani 1 1 d . . .
H6A H 1.2500 0.5737 0.7591 0.041 Uiso 1 1 calc R . .
H6B H 1.2583 0.5355 0.8595 0.041 Uiso 1 1 calc R . .
C7 C 1.0862(4) 0.5939(4) 0.3139(4) 0.0314(9) Uani 1 1 d . . .
H7A H 1.0272 0.6112 0.2741 0.038 Uiso 1 1 calc R . .
H7B H 1.1022 0.5181 0.2511 0.038 Uiso 1 1 calc R . .
C8 C 1.2286(4) 0.7431(4) 0.2735(4) 0.0318(9) Uani 1 1 d . . .
H8A H 1.1640 0.7637 0.2462 0.038 Uiso 1 1 calc R . .
H8B H 1.2981 0.8216 0.3106 0.038 Uiso 1 1 calc R . .
C9 C 1.0366(4) 0.5607(4) 0.4022(4) 0.0341(10) Uani 1 1 d . . .
H9A H 0.9652 0.4861 0.3600 0.051 Uiso 1 1 calc R . .
H9B H 1.0192 0.6346 0.4641 0.051 Uiso 1 1 calc R . .
H9C H 1.0930 0.5399 0.4398 0.051 Uiso 1 1 calc R . .
C10 C 1.2914(4) 0.6776(5) 0.4167(4) 0.0358(10) Uani 1 1 d . . .
H10A H 1.2959 0.5957 0.3511 0.043 Uiso 1 1 calc R . .
H10B H 1.2681 0.6622 0.4813 0.043 Uiso 1 1 calc R . .
C11 C 1.0758(4) 0.8604(4) 0.4476(4) 0.0353(10) Uani 1 1 d . . .
H11A H 1.0728 0.9374 0.5191 0.053 Uiso 1 1 calc R . .
H11B H 1.0057 0.7874 0.4255 0.053 Uiso 1 1 calc R . .
H11C H 1.0803 0.8764 0.3810 0.053 Uiso 1 1 calc R . .
C12 C 1.3516(4) 0.5229(5) 0.5733(4) 0.0367(10) Uani 1 1 d . . .
H12A H 1.4021 0.5417 0.5243 0.055 Uiso 1 1 calc R . .
H12B H 1.3341 0.6005 0.6279 0.055 Uiso 1 1 calc R . .
H12C H 1.2793 0.4534 0.5209 0.055 Uiso 1 1 calc R . .
C13 C 1.3991(5) 0.6871(5) 0.8905(5) 0.0441(12) Uani 1 1 d . . .
H13A H 1.3657 0.7527 0.9401 0.066 Uiso 1 1 calc R . .
H13B H 1.4430 0.7144 0.8418 0.066 Uiso 1 1 calc R . .
H13C H 1.4511 0.6763 0.9426 0.066 Uiso 1 1 calc R . .
C14 C 1.4117(4) 0.4821(4) 0.6450(4) 0.0309(9) Uani 1 1 d . . .
H14A H 1.4857 0.5521 0.6953 0.037 Uiso 1 1 calc R . .
H14B H 1.4309 0.4054 0.5887 0.037 Uiso 1 1 calc R . .
C15 C 1.2551(5) 0.2095(5) 0.5645(5) 0.0438(11) Uani 1 1 d . . .
H15A H 1.1805 0.1402 0.5206 0.066 Uiso 1 1 calc R . .
H15B H 1.3015 0.1854 0.6087 0.066 Uiso 1 1 calc R . .
H15C H 1.2967 0.2233 0.5075 0.066 Uiso 1 1 calc R . .
C16 C 1.4111(4) 0.7776(5) 0.4654(5) 0.0434(11) Uani 1 1 d . . .
H16A H 1.4653 0.7472 0.4939 0.065 Uiso 1 1 calc R . .
H16B H 1.4088 0.8587 0.5322 0.065 Uiso 1 1 calc R . .
H16C H 1.4368 0.7917 0.4016 0.065 Uiso 1 1 calc R . .
C17 C 1.2525(5) 0.6381(5) 0.1648(4) 0.0407(11) Uani 1 1 d . . .
H17A H 1.2712 0.6672 0.1083 0.061 Uiso 1 1 calc R . .
H17B H 1.1836 0.5603 0.1257 0.061 Uiso 1 1 calc R . .
H17C H 1.3180 0.6185 0.1901 0.061 Uiso 1 1 calc R . .
C19 C 1.3723(4) 0.3891(5) 0.8858(5) 0.0410(11) Uani 1 1 d . . .
H19A H 1.4301 0.3743 0.9284 0.062 Uiso 1 1 calc R . .
H19B H 1.3041 0.3108 0.8422 0.062 Uiso 1 1 calc R . .
H19C H 1.3494 0.4606 0.9439 0.062 Uiso 1 1 calc R . .
C02 C 0.5007(5) -0.0048(5) -0.1924(5) 0.0454(12) Uani 1 1 d . . .
H02A H 0.4424 -0.0912 -0.2359 0.068 Uiso 1 1 calc R . .
H02B H 0.4997 0.0362 -0.1067 0.068 Uiso 1 1 calc R . .
H02C H 0.5776 -0.0113 -0.2030 0.068 Uiso 1 1 calc R . .
C01 C 0.4744(4) 0.0722(5) -0.2389(5) 0.0401(11) Uani 1 1 d . . .
N01 N 0.4539(5) 0.1309(6) -0.2767(6) 0.0669(15) Uani 1 1 d . . .
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
N Zr1 Cl9 95.64(3) . . ?
N Zr1 Cl4 95.82(3) . . ?
Cl9 Zr1 Cl4 87.94(4) . . ?
N Zr1 Cl1 96.06(3) . . ?
Cl9 Zr1 Cl1 168.09(4) . . ?
Cl4 Zr1 Cl1 88.67(4) . . ?
N Zr1 Cl5 96.02(3) . . ?
Cl9 Zr1 Cl5 89.61(4) . . ?
Cl4 Zr1 Cl5 168.09(4) . . ?
Cl1 Zr1 Cl5 91.37(4) . . ?
N Zr1 Cl2 178.16(3) . . ?
Cl9 Zr1 Cl2 83.91(4) . . ?
Cl4 Zr1 Cl2 85.95(4) . . ?
Cl1 Zr1 Cl2 84.46(4) . . ?
Cl5 Zr1 Cl2 82.19(3) . . ?
N Zr1 Zr2 45.208(10) . . ?
Cl9 Zr1 Zr2 140.83(3) . . ?
Cl4 Zr1 Zr2 94.17(3) . . ?
Cl1 Zr1 Zr2 50.86(2) . . ?
Cl5 Zr1 Zr2 95.09(3) . . ?
Cl2 Zr1 Zr2 135.26(3) . . ?
N Zr1 Zr3 45.219(10) . 2_755 ?
Cl9 Zr1 Zr3 95.22(3) . 2_755 ?
Cl4 Zr1 Zr3 141.04(3) . 2_755 ?
Cl1 Zr1 Zr3 94.60(3) . 2_755 ?
Cl5 Zr1 Zr3 50.82(2) . 2_755 ?
Cl2 Zr1 Zr3 133.01(3) . 2_755 ?
Zr2 Zr1 Zr3 60.040(12) . 2_755 ?
N Zr1 Zr2 45.015(10) . 2_755 ?
Cl9 Zr1 Zr2 50.64(2) . 2_755 ?
Cl4 Zr1 Zr2 94.03(3) . 2_755 ?
Cl1 Zr1 Zr2 141.07(3) . 2_755 ?
Cl5 Zr1 Zr2 93.41(3) . 2_755 ?
Cl2 Zr1 Zr2 134.46(3) . 2_755 ?
Zr2 Zr1 Zr2 90.223(13) . 2_755 ?
Zr3 Zr1 Zr2 60.341(12) 2_755 2_755 ?
N Zr1 Zr3 45.066(9) . . ?
Cl9 Zr1 Zr3 92.75(3) . . ?
Cl4 Zr1 Zr3 50.75(2) . . ?
Cl1 Zr1 Zr3 93.94(3) . . ?
Cl5 Zr1 Zr3 141.07(3) . . ?
Cl2 Zr1 Zr3 136.70(3) . . ?
Zr2 Zr1 Zr3 60.364(12) . . ?
Zr3 Zr1 Zr3 90.285(13) 2_755 . ?
Zr2 Zr1 Zr3 59.841(11) 2_755 . ?
N Zr2 Cl6 95.51(3) . . ?
N Zr2 Cl9 95.44(3) . 2_755 ?
Cl6 Zr2 Cl9 90.41(4) . 2_755 ?
N Zr2 Cl1 96.01(3) . . ?
Cl6 Zr2 Cl1 89.06(4) . . ?
Cl9 Zr2 Cl1 168.54(4) 2_755 . ?
N Zr2 Cl7 96.38(3) . . ?
Cl6 Zr2 Cl7 168.11(4) . . ?
Cl9 Zr2 Cl7 88.53(4) 2_755 . ?
Cl1 Zr2 Cl7 89.63(4) . . ?
N Zr2 Cl8 178.22(3) . . ?
Cl6 Zr2 Cl8 82.90(3) . . ?
Cl9 Zr2 Cl8 83.80(3) 2_755 . ?
Cl1 Zr2 Cl8 84.77(3) . . ?
Cl7 Zr2 Cl8 85.22(3) . . ?
N Zr2 Zr1 44.984(10) . . ?
Cl6 Zr2 Zr1 94.22(3) . . ?
Cl9 Zr2 Zr1 140.40(3) 2_755 . ?
Cl1 Zr2 Zr1 51.04(2) . . ?
Cl7 Zr2 Zr1 94.14(3) . . ?
Cl8 Zr2 Zr1 135.80(3) . . ?
N Zr2 Zr3 45.210(10) . 2_755 ?
Cl6 Zr2 Zr3 140.72(3) . 2_755 ?
Cl9 Zr2 Zr3 92.94(3) 2_755 2_755 ?
Cl1 Zr2 Zr3 94.71(3) . 2_755 ?
Cl7 Zr2 Zr3 51.17(2) . 2_755 ?
Cl8 Zr2 Zr3 136.38(3) . 2_755 ?
Zr1 Zr2 Zr3 60.024(12) . 2_755 ?
N Zr2 Zr1 44.793(9) . 2_755 ?
Cl6 Zr2 Zr1 93.58(3) . 2_755 ?
Cl9 Zr2 Zr1 50.66(2) 2_755 2_755 ?
Cl1 Zr2 Zr1 140.80(3) . 2_755 ?
Cl7 Zr2 Zr1 94.89(3) . 2_755 ?
Cl8 Zr2 Zr1 134.38(3) . 2_755 ?
Zr1 Zr2 Zr1 89.777(13) . 2_755 ?
Zr3 Zr2 Zr1 60.090(12) 2_755 2_755 ?
N Zr2 Zr3 44.853(9) . . ?
Cl6 Zr2 Zr3 50.65(2) . . ?
Cl9 Zr2 Zr3 94.73(3) 2_755 . ?
Cl1 Zr2 Zr3 93.78(3) . . ?
Cl7 Zr2 Zr3 141.23(3) . . ?
Cl8 Zr2 Zr3 133.55(3) . . ?
Zr1 Zr2 Zr3 59.993(12) . . ?
Zr3 Zr2 Zr3 90.063(13) 2_755 . ?
Zr1 Zr2 Zr3 59.708(11) 2_755 . ?
N Zr3 Cl5 95.92(3) . 2_755 ?
N Zr3 Cl4 95.60(3) . . ?
Cl5 Zr3 Cl4 168.34(4) 2_755 . ?
N Zr3 Cl6 95.17(3) . . ?
Cl5 Zr3 Cl6 87.80(4) 2_755 . ?
Cl4 Zr3 Cl6 89.37(4) . . ?
N Zr3 Cl7 95.99(3) . 2_755 ?
Cl5 Zr3 Cl7 90.37(4) 2_755 2_755 ?
Cl4 Zr3 Cl7 90.22(4) . 2_755 ?
Cl6 Zr3 Cl7 168.81(4) . 2_755 ?
N Zr3 Cl3 179.41(3) . . ?
Cl5 Zr3 Cl3 83.50(3) 2_755 . ?
Cl4 Zr3 Cl3 84.98(4) . . ?
Cl6 Zr3 Cl3 84.81(3) . . ?
Cl7 Zr3 Cl3 84.02(3) 2_755 . ?
N Zr3 Zr1 44.934(9) . 2_755 ?
Cl5 Zr3 Zr1 51.00(2) 2_755 2_755 ?
Cl4 Zr3 Zr1 140.53(3) . 2_755 ?
Cl6 Zr3 Zr1 93.58(3) . 2_755 ?
Cl7 Zr3 Zr1 93.84(3) 2_755 2_755 ?
Cl3 Zr3 Zr1 134.48(3) . 2_755 ?
N Zr3 Zr2 45.147(9) . 2_755 ?
Cl5 Zr3 Zr2 95.14(3) 2_755 2_755 ?
Cl4 Zr3 Zr2 94.26(3) . 2_755 ?
Cl6 Zr3 Zr2 140.32(3) . 2_755 ?
Cl7 Zr3 Zr2 50.85(2) 2_755 2_755 ?
Cl3 Zr3 Zr2 134.87(3) . 2_755 ?
Zr1 Zr3 Zr2 59.936(12) 2_755 2_755 ?
N Zr3 Zr1 44.781(10) . . ?
Cl5 Zr3 Zr1 140.68(3) 2_755 . ?
Cl4 Zr3 Zr1 50.82(2) . . ?
Cl6 Zr3 Zr1 93.75(3) . . ?
Cl7 Zr3 Zr1 94.65(3) 2_755 . ?
Cl3 Zr3 Zr1 135.80(3) . . ?
Zr1 Zr3 Zr1 89.715(13) 2_755 . ?
Zr2 Zr3 Zr1 60.069(12) 2_755 . ?
N Zr3 Zr2 44.791(9) . . ?
Cl5 Zr3 Zr2 93.24(3) 2_755 . ?
Cl4 Zr3 Zr2 93.66(3) . . ?
Cl6 Zr3 Zr2 50.38(2) . . ?
Cl7 Zr3 Zr2 140.78(3) 2_755 . ?
Cl3 Zr3 Zr2 135.19(3) . . ?
Zr1 Zr3 Zr2 59.951(11) 2_755 . ?
Zr2 Zr3 Zr2 89.937(13) 2_755 . ?
Zr1 Zr3 Zr2 59.643(12) . . ?
Zr3 Cl4 Zr1 78.43(3) . . ?
Zr3 Cl5 Zr1 78.17(3) 2_755 . ?
Zr2 Cl6 Zr3 78.96(3) . . ?
Zr2 Cl7 Zr3 77.98(3) . 2_755 ?
Zr2 Cl9 Zr1 78.70(3) 2_755 . ?
Zr2 Cl1 Zr1 78.11(3) . . ?
Zr1 N Zr1 180.000(14) 2_755 . ?
Zr1 N Zr2 90.192(14) 2_755 . ?
Zr1 N Zr2 89.808(14) . . ?
Zr1 N Zr2 89.808(14) 2_755 2_755 ?
Zr1 N Zr2 90.192(14) . 2_755 ?
Zr2 N Zr2 180.00(3) . 2_755 ?
Zr1 N Zr3 89.847(13) 2_755 . ?
Zr1 N Zr3 90.153(13) . . ?
Zr2 N Zr3 90.356(13) . . ?
Zr2 N Zr3 89.644(13) 2_755 . ?
Zr1 N Zr3 90.153(13) 2_755 2_755 ?
Zr1 N Zr3 89.847(13) . 2_755 ?
Zr2 N Zr3 89.644(13) . 2_755 ?
Zr2 N Zr3 90.356(13) 2_755 2_755 ?
Zr3 N Zr3 180.000(13) . 2_755 ?
C1 N1 C14 107.2(3) . . ?
C1 N1 C6 111.1(3) . . ?
C14 N1 C6 110.9(3) . . ?
C1 N1 C5 110.6(3) . . ?
C14 N1 C5 110.4(3) . . ?
C6 N1 C5 106.6(3) . . ?
C10 N2 C8 112.3(3) . . ?
C10 N2 C7 108.5(3) . . ?
C8 N2 C7 108.4(3) . . ?
C10 N2 C2 108.6(3) . . ?
C8 N2 C2 107.7(3) . . ?
C7 N2 C2 111.4(3) . . ?
C19 C1 N1 115.5(4) . . ?
C11 C2 N2 115.4(3) . . ?
C15 C5 N1 115.5(4) . . ?
C13 C6 N1 114.9(4) . . ?
C9 C7 N2 114.4(4) . . ?
C17 C8 N2 115.2(4) . . ?
N2 C10 C16 116.0(4) . . ?
C12 C14 N1 115.6(3) . . ?
N01 C01 C02 179.0(6) . . ?
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 N 2.2654(4) . ?
Zr1 Cl9 2.5360(11) . ?
Zr1 Cl4 2.5448(10) . ?
Zr1 Cl1 2.5464(10) . ?
Zr1 Cl5 2.5470(10) . ?
Zr1 Cl2 2.5734(10) . ?
Zr1 Zr2 3.2047(5) . ?
Zr1 Zr3 3.2075(5) 2_755 ?
Zr1 Zr2 3.2154(5) 2_755 ?
Zr1 Zr3 3.2161(5) . ?
Zr2 N 2.2743(4) . ?
Zr2 Cl6 2.5336(10) . ?
Zr2 Cl9 2.5355(10) 2_755 ?
Zr2 Cl1 2.5400(10) . ?
Zr2 Cl7 2.5436(10) . ?
Zr2 Cl8 2.5722(10) . ?
Zr2 Zr3 3.2080(5) 2_755 ?
Zr2 Zr1 3.2154(5) 2_755 ?
Zr2 Zr3 3.2280(5) . ?
Zr3 N 2.2767(4) . ?
Zr3 Cl5 2.5405(10) 2_755 ?
Zr3 Cl4 2.5423(10) . ?
Zr3 Cl6 2.5434(10) . ?
Zr3 Cl7 2.5552(10) 2_755 ?
Zr3 Cl3 2.5676(10) . ?
Zr3 Zr1 3.2075(5) 2_755 ?
Zr3 Zr2 3.2080(5) 2_755 ?
Cl5 Zr3 2.5405(10) 2_755 ?
Cl7 Zr3 2.5552(10) 2_755 ?
Cl9 Zr2 2.5355(10) 2_755 ?
N Zr1 2.2654(4) 2_755 ?
N Zr2 2.2743(4) 2_755 ?
N Zr3 2.2767(4) 2_755 ?
N1 C1 1.525(5) . ?
N1 C14 1.525(5) . ?
N1 C6 1.525(5) . ?
N1 C5 1.526(5) . ?
N2 C10 1.504(6) . ?
N2 C8 1.529(5) . ?
N2 C7 1.530(5) . ?
N2 C2 1.534(5) . ?
C1 C19 1.500(6) . ?
C2 C11 1.509(6) . ?
C5 C15 1.512(6) . ?
C6 C13 1.508(7) . ?
C7 C9 1.506(6) . ?
C8 C17 1.511(6) . ?
C10 C16 1.511(7) . ?
C12 C14 1.497(6) . ?
C02 C01 1.447(7) . ?
C01 N01 1.129(7) . ?
