#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317764.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_4317764
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 H91 Cl20 N4 P6 Zr6'
_chemical_formula_weight         2886.99
_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                94.5660(10)
_cell_angle_beta                 100.3370(10)
_cell_angle_gamma                114.4990(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6353(6)
_cell_length_b                   16.5553(7)
_cell_length_c                   27.2426(11)
_cell_measurement_temperature    110(2)
_cell_volume                     5820.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50862
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2874
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.491
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         25681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                17523
_reflns_number_total             25681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107678_1.cif
_cod_data_source_block           Compound1
_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               4317764
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 -0.14382(3) 0.36799(2) 0.493748(15) 0.02506(9) Uani 1 1 d . . .
Zr2 Zr 0.09653(3) 0.45349(2) 0.557452(14) 0.02380(9) Uani 1 1 d . . .
Zr3 Zr 0.04100(3) 0.43596(3) 0.434656(15) 0.02526(9) Uani 1 1 d . . .
Zr4 Zr -0.01953(3) 0.09218(3) 0.061221(15) 0.02572(9) Uani 1 1 d . . .
Zr5 Zr -0.01673(3) 0.08929(3) -0.057642(15) 0.02952(10) Uani 1 1 d . . .
Zr6 Zr 0.17518(3) 0.08779(3) 0.022440(15) 0.02843(10) Uani 1 1 d . . .
N1 N 0.0000 0.5000 0.5000 0.0167(9) Uani 1 2 d S . .
N2 N 0.0000 0.0000 0.0000 0.0158(8) Uani 1 2 d S . .
Cl1 Cl -0.20261(7) 0.42598(7) 0.56416(4) 0.0296(2) Uani 1 1 d . . .
Cl2 Cl -0.26229(7) 0.40578(6) 0.43061(4) 0.0281(2) Uani 1 1 d . . .
Cl3 Cl 0.05974(8) 0.51901(7) 0.63410(4) 0.0296(2) Uani 1 1 d . . .
Cl4 Cl -0.11122(8) 0.28379(6) 0.42252(4) 0.0301(2) Uani 1 1 d . . .
Cl5 Cl -0.05346(7) 0.30448(6) 0.55657(4) 0.0286(2) Uani 1 1 d . . .
Cl6 Cl 0.14908(7) 0.37873(7) 0.49098(4) 0.0282(2) Uani 1 1 d . . .
Cl7 Cl -0.30649(8) 0.22346(7) 0.48453(4) 0.0333(2) Uani 1 1 d . . .
Cl8 Cl 0.08646(8) 0.36667(8) 0.36268(4) 0.0358(2) Uani 1 1 d . . .
Cl9 Cl 0.20656(8) 0.40579(7) 0.61994(4) 0.0313(2) Uani 1 1 d . . .
Cl10 Cl 0.16995(7) 0.19766(7) 0.08999(4) 0.0290(2) Uani 1 1 d . . .
Cl11 Cl -0.00328(9) 0.00239(7) 0.12994(4) 0.0352(2) Uani 1 1 d . . .
Cl12 Cl -0.03905(9) 0.19851(7) 0.00354(4) 0.0385(3) Uani 1 1 d . . .
Cl13 Cl -0.21376(8) 0.00433(8) 0.04164(5) 0.0436(3) Uani 1 1 d . . .
Cl14 Cl -0.03734(8) 0.19509(8) 0.12878(4) 0.0396(3) Uani 1 1 d . . .
Cl15 Cl 0.17329(9) 0.19172(7) -0.03989(4) 0.0429(3) Uani 1 1 d . . .
Cl16 Cl -0.21005(9) 0.00203(8) -0.08808(4) 0.0396(3) Uani 1 1 d . . .
Cl17 Cl -0.03324(12) 0.19065(8) -0.12015(5) 0.0555(4) Uani 1 1 d . . .
Cl18 Cl 0.36680(8) 0.18556(9) 0.04843(5) 0.0560(4) Uani 1 1 d . . .
P1 P -0.80138(8) 0.12361(7) 0.40008(4) 0.0265(2) Uani 1 1 d . . .
P2 P 0.29497(8) 0.63289(7) -0.15011(4) 0.0249(2) Uani 1 1 d . . .
P3 P -0.49864(8) 0.24455(7) -0.35020(4) 0.0257(2) Uani 1 1 d . . .
P4 P -0.94281(8) 0.03290(7) 0.29736(4) 0.0263(2) Uani 1 1 d . . .
P5 P 0.27251(8) 0.59730(8) -0.04666(4) 0.0294(2) Uani 1 1 d . . .
P6 P -0.44507(9) 0.32421(8) -0.24280(4) 0.0331(3) Uani 1 1 d . . .
N11 N 0.3119(2) 0.6014(2) -0.09701(13) 0.0282(8) Uani 1 1 d . . .
N12 N -0.5062(3) 0.2961(2) -0.30033(13) 0.0301(8) Uani 1 1 d . . .
N13 N -0.9015(3) 0.0685(2) 0.35616(13) 0.0290(8) Uani 1 1 d . . .
Cl01 Cl -0.33653(15) 0.25433(11) 0.29966(7) 0.0780(5) Uani 1 1 d . . .
Cl02 Cl -0.47716(13) 0.08821(12) 0.32442(9) 0.1018(7) Uani 1 1 d . . .
C1 C 0.3376(3) 0.7526(3) -0.14441(15) 0.0276(9) Uani 1 1 d . . .
C2 C -0.6071(3) 0.1354(3) -0.36831(15) 0.0267(9) Uani 1 1 d . . .
C3 C -0.5062(3) 0.3050(3) -0.40108(16) 0.0283(9) Uani 1 1 d . . .
C4 C 0.3737(3) 0.6052(3) -0.18544(15) 0.0267(9) Uani 1 1 d . . .
C5 C -0.9961(3) -0.0881(3) 0.28605(16) 0.0284(9) Uani 1 1 d . . .
C6 C -0.8479(3) 0.0771(3) 0.26079(15) 0.0263(8) Uani 1 1 d . . .
C7 C -0.3830(3) 0.2278(3) -0.34349(15) 0.0264(9) Uani 1 1 d . . .
C8 C -0.7297(3) 0.0606(3) 0.41821(15) 0.0264(9) Uani 1 1 d . . .
C9 C -0.7366(3) -0.0818(3) 0.43628(17) 0.0354(10) Uani 1 1 d . . .
H9A H -0.7756 -0.1431 0.4386 0.042 Uiso 1 1 calc R . .
C10 C -0.7784(3) 0.0407(3) 0.25713(17) 0.0353(10) Uani 1 1 d . . .
H10A H -0.7858 -0.0121 0.2708 0.042 Uiso 1 1 calc R . .
C11 C 0.3397(3) 0.5720(3) -0.23758(16) 0.0314(9) Uani 1 1 d . . .
H11B H 0.2717 0.5596 -0.2549 0.038 Uiso 1 1 calc R . .
C12 C -1.0008(3) -0.1381(3) 0.24118(16) 0.0330(10) Uani 1 1 d . . .
H12B H -0.9763 -0.1083 0.2145 0.040 Uiso 1 1 calc R . .
C13 C 0.1639(3) 0.5781(3) -0.18656(15) 0.0275(9) Uani 1 1 d . . .
C14 C -0.6796(3) 0.1093(3) -0.33927(17) 0.0331(10) Uani 1 1 d . . .
H14A H -0.6729 0.1495 -0.3105 0.040 Uiso 1 1 calc R . .
C15 C -1.0433(3) 0.1416(3) 0.29871(16) 0.0322(10) Uani 1 1 d . . .
H15A H -0.9860 0.1800 0.3254 0.039 Uiso 1 1 calc R . .
C16 C -0.6228(3) 0.0982(3) 0.43290(16) 0.0320(9) Uani 1 1 d . . .
H16A H -0.5833 0.1605 0.4329 0.038 Uiso 1 1 calc R . .
C17 C -0.8469(3) 0.1437(3) 0.45478(15) 0.0264(9) Uani 1 1 d . . .
C18 C -1.0466(3) 0.0624(3) 0.27512(16) 0.0290(9) Uani 1 1 d . . .
C19 C -0.3852(4) 0.2546(3) -0.22065(16) 0.0361(10) Uani 1 1 d . . .
C20 C -0.1998(3) 0.2866(3) -0.33557(17) 0.0399(11) Uani 1 1 d . . .
H20A H -0.1361 0.3340 -0.3373 0.048 Uiso 1 1 calc R . .
C21 C -0.7126(3) 0.2284(3) 0.38611(15) 0.0286(9) Uani 1 1 d . . .
C22 C 0.1040(3) 0.4880(3) -0.18367(17) 0.0346(10) Uani 1 1 d . . .
H22A H 0.1328 0.4571 -0.1628 0.041 Uiso 1 1 calc R . .
C23 C -0.4647(3) 0.2958(3) -0.44273(16) 0.0342(10) Uani 1 1 d . . .
H23A H -0.4274 0.2606 -0.4429 0.041 Uiso 1 1 calc R . .
C24 C -0.3856(3) 0.1468(3) -0.33211(16) 0.0333(10) Uani 1 1 d . . .
H24A H -0.4494 0.0985 -0.3313 0.040 Uiso 1 1 calc R . .
C25 C -0.6190(3) 0.0766(3) -0.41098(16) 0.0317(9) Uani 1 1 d . . .
H25A H -0.5711 0.0952 -0.4319 0.038 Uiso 1 1 calc R . .
C26 C -0.7873(3) -0.0307(3) 0.41981(16) 0.0334(10) Uani 1 1 d . . .
H26A H -0.8605 -0.0575 0.4097 0.040 Uiso 1 1 calc R . .
C27 C 0.3152(3) 0.7067(3) -0.00915(17) 0.0354(10) Uani 1 1 d . . .
C28 C 0.1346(3) 0.5437(3) -0.05771(16) 0.0316(9) Uani 1 1 d . . .
C29 C -0.2895(3) 0.2985(3) -0.34547(16) 0.0331(10) Uani 1 1 d . . .
H29A H -0.2873 0.3540 -0.3535 0.040 Uiso 1 1 calc R . .
C30 C -0.5729(3) 0.0453(3) 0.44762(17) 0.0329(10) Uani 1 1 d . . .
H30A H -0.4996 0.0709 0.4565 0.039 Uiso 1 1 calc R . .
C31 C -0.6987(4) 0.0812(3) 0.23365(19) 0.0416(11) Uani 1 1 d . . .
H31A H -0.6520 0.0557 0.2309 0.050 Uiso 1 1 calc R . .
C32 C -0.7181(3) 0.3080(3) 0.40159(16) 0.0329(10) Uani 1 1 d . . .
H32A H -0.7669 0.3076 0.4204 0.039 Uiso 1 1 calc R . .
C33 C 0.4728(3) 0.6214(3) -0.16031(17) 0.0319(9) Uani 1 1 d . . .
H33A H 0.4954 0.6425 -0.1248 0.038 Uiso 1 1 calc R . .
C34 C -1.0381(3) -0.1326(3) 0.32385(17) 0.0374(11) Uani 1 1 d . . .
H34A H -1.0389 -0.0993 0.3537 0.045 Uiso 1 1 calc R . .
C35 C -0.6304(3) -0.0443(3) 0.44924(16) 0.0319(9) Uani 1 1 d . . .
H35A H -0.5965 -0.0804 0.4594 0.038 Uiso 1 1 calc R . .
C36 C -1.1243(4) 0.1644(3) 0.28318(18) 0.0380(11) Uani 1 1 d . . .
H36A H -1.1228 0.2180 0.2994 0.046 Uiso 1 1 calc R . .
C37 C -0.7003(3) -0.0089(3) -0.42295(17) 0.0363(10) Uani 1 1 d . . .
H37A H -0.7072 -0.0498 -0.4515 0.044 Uiso 1 1 calc R . .
C38 C 0.4346(3) 0.8089(3) -0.15014(18) 0.0368(10) Uani 1 1 d . . .
H38A H 0.4772 0.7839 -0.1608 0.044 Uiso 1 1 calc R . .
C39 C -0.7801(3) 0.1760(3) 0.50240(16) 0.0344(10) Uani 1 1 d . . .
H39A H -0.7089 0.1908 0.5060 0.041 Uiso 1 1 calc R . .
C40 C -0.7631(3) 0.0233(3) -0.35248(18) 0.0383(11) Uani 1 1 d . . .
H40A H -0.8138 0.0055 -0.3331 0.046 Uiso 1 1 calc R . .
C41 C -1.0414(4) -0.2318(3) 0.23527(19) 0.0419(11) Uani 1 1 d . . .
H41A H -1.0425 -0.2658 0.2052 0.050 Uiso 1 1 calc R . .
C42 C -0.5618(3) 0.3565(3) -0.40098(18) 0.0383(11) Uani 1 1 d . . .
H42A H -0.5897 0.3631 -0.3728 0.046 Uiso 1 1 calc R . .
C43 C -0.5804(3) 0.3891(3) 0.36252(17) 0.0367(10) Uani 1 1 d . . .
H43A H -0.5340 0.4445 0.3552 0.044 Uiso 1 1 calc R . .
C44 C 0.4699(4) 0.9017(3) -0.14033(19) 0.0427(11) Uani 1 1 d . . .
H44A H 0.5376 0.9400 -0.1430 0.051 Uiso 1 1 calc R . .
C45 C -0.9200(3) 0.1653(3) 0.53985(17) 0.0351(10) Uani 1 1 d . . .
H45A H -0.9450 0.1732 0.5689 0.042 Uiso 1 1 calc R . .
C46 C -0.5340(4) 0.3165(3) -0.20358(18) 0.0441(12) Uani 1 1 d . . .
C47 C -0.2025(4) 0.2072(4) -0.32333(18) 0.0460(12) Uani 1 1 d . . .
H47A H -0.1404 0.2004 -0.3158 0.055 Uiso 1 1 calc R . .
C48 C -1.0802(4) -0.2748(3) 0.27366(19) 0.0435(12) Uani 1 1 d . . .
H48A H -1.1080 -0.3385 0.2698 0.052 Uiso 1 1 calc R . .
C49 C -0.7544(3) 0.1952(3) 0.21739(16) 0.0332(10) Uani 1 1 d . . .
H49A H -0.7457 0.2483 0.2038 0.040 Uiso 1 1 calc R . .
C50 C 0.3216(4) 0.5308(3) -0.01157(17) 0.0414(11) Uani 1 1 d . . .
C51 C -0.7711(3) -0.0345(3) -0.39315(19) 0.0387(11) Uani 1 1 d . . .
H51A H -0.8264 -0.0934 -0.4012 0.046 Uiso 1 1 calc R . .
C52 C -0.0396(3) 0.4881(3) -0.24191(19) 0.0461(13) Uani 1 1 d . . .
H52A H -0.1095 0.4573 -0.2604 0.055 Uiso 1 1 calc R . .
C53 C 0.4062(4) 0.5574(3) -0.26361(18) 0.0397(11) Uani 1 1 d . . .
H53A H 0.3839 0.5352 -0.2990 0.048 Uiso 1 1 calc R . .
C54 C -0.8355(3) 0.1548(3) 0.24043(15) 0.0290(9) Uani 1 1 d . . .
H54A H -0.8827 0.1800 0.2424 0.035 Uiso 1 1 calc R . .
C55 C 0.0822(4) 0.4502(3) -0.0588(2) 0.0439(12) Uani 1 1 d . . .
H55A H 0.1196 0.4161 -0.0503 0.053 Uiso 1 1 calc R . .
C56 C -0.4489(4) 0.1624(3) -0.22198(19) 0.0446(12) Uani 1 1 d . . .
H56A H -0.5214 0.1389 -0.2349 0.054 Uiso 1 1 calc R . .
C57 C -0.5762(4) 0.3980(3) -0.4424(2) 0.0490(14) Uani 1 1 d . . .
H57A H -0.6145 0.4324 -0.4428 0.059 Uiso 1 1 calc R . .
C58 C 0.5047(4) 0.5751(3) -0.23832(18) 0.0413(11) Uani 1 1 d . . .
H58A H 0.5499 0.5652 -0.2565 0.050 Uiso 1 1 calc R . .
C59 C -0.3467(4) 0.4381(3) -0.23135(19) 0.0409(11) Uani 1 1 d . . .
C60 C -0.6421(3) 0.2296(3) 0.35756(16) 0.0314(9) Uani 1 1 d . . .
H60A H -0.6399 0.1750 0.3459 0.038 Uiso 1 1 calc R . .
C61 C 0.2743(4) 0.7905(3) -0.13022(17) 0.0365(10) Uani 1 1 d . . .
H61A H 0.2070 0.7524 -0.1268 0.044 Uiso 1 1 calc R . .
C62 C 0.1203(3) 0.6217(3) -0.21852(17) 0.0356(10) Uani 1 1 d . . .
H62A H 0.1604 0.6825 -0.2215 0.043 Uiso 1 1 calc R . .
C63 C 0.3732(4) 0.4113(3) -0.0097(2) 0.0473(13) Uani 1 1 d . . .
H63A H 0.3853 0.3665 -0.0276 0.057 Uiso 1 1 calc R . .
C64 C 0.2572(4) 0.7233(3) 0.02241(17) 0.0411(11) Uani 1 1 d . . .
H64A H 0.1962 0.6752 0.0265 0.049 Uiso 1 1 calc R . .
C65 C -0.6864(4) 0.1581(3) 0.21420(18) 0.0392(11) Uani 1 1 d . . .
H65A H -0.6309 0.1859 0.1985 0.047 Uiso 1 1 calc R . .
C66 C -0.8172(3) 0.1867(3) 0.54490(17) 0.0366(10) Uani 1 1 d . . .
H66A H -0.7712 0.2088 0.5775 0.044 Uiso 1 1 calc R . .
C67 C 0.0035(4) 0.4446(3) -0.2111(2) 0.0432(12) Uani 1 1 d . . .
H67A H -0.0372 0.3836 -0.2088 0.052 Uiso 1 1 calc R . .
C68 C -0.2373(4) 0.2302(3) -0.1863(2) 0.0481(13) Uani 1 1 d . . .
H68A H -0.1647 0.2528 -0.1745 0.058 Uiso 1 1 calc R . .
C69 C 0.5384(4) 0.6071(3) -0.18667(18) 0.0387(11) Uani 1 1 d . . .
H69A H 0.6064 0.6191 -0.1695 0.046 Uiso 1 1 calc R . .
C70 C 0.0189(4) 0.5759(3) -0.24571(18) 0.0430(12) Uani 1 1 d . . .
H70A H -0.0106 0.6055 -0.2673 0.052 Uiso 1 1 calc R . .
C71 C -0.9497(3) 0.1224(3) 0.45023(17) 0.0394(11) Uani 1 1 d . . .
H71A H -0.9959 0.1005 0.4177 0.047 Uiso 1 1 calc R . .
C72 C -0.5756(3) 0.3094(3) 0.34603(17) 0.0362(10) Uani 1 1 d . . .
H72A H -0.5269 0.3100 0.3270 0.043 Uiso 1 1 calc R . .
C73 C -0.5336(4) 0.3886(3) -0.48321(19) 0.0466(13) Uani 1 1 d . . .
H73A H -0.5430 0.4174 -0.5112 0.056 Uiso 1 1 calc R . .
C74 C -0.3171(3) 0.4806(3) -0.2721(2) 0.0421(12) Uani 1 1 d . . .
H74A H -0.3512 0.4495 -0.3057 0.051 Uiso 1 1 calc R . .
C75 C -1.1306(4) 0.0060(3) 0.23552(17) 0.0407(11) Uani 1 1 d . . .
H75A H -1.1332 -0.0481 0.2192 0.049 Uiso 1 1 calc R . .
C76 C -0.2790(4) 0.2869(3) -0.20324(18) 0.0406(11) Uani 1 1 d . . .
H76A H -0.2348 0.3483 -0.2030 0.049 Uiso 1 1 calc R . .
C77 C -0.2982(4) 0.4858(3) -0.1816(2) 0.0550(15) Uani 1 1 d . . .
H77A H -0.3177 0.4584 -0.1534 0.066 Uiso 1 1 calc R . .
C78 C -0.2960(4) 0.1361(3) -0.32193(18) 0.0419(11) Uani 1 1 d . . .
H78A H -0.2979 0.0807 -0.3140 0.050 Uiso 1 1 calc R . .
C79 C -1.0788(4) -0.2258(3) 0.31738(19) 0.0425(12) Uani 1 1 d . . .
H79A H -1.1060 -0.2562 0.3433 0.051 Uiso 1 1 calc R . .
C80 C -1.2067(4) 0.1084(4) 0.24395(18) 0.0455(12) Uani 1 1 d . . .
H80A H -1.2616 0.1242 0.2332 0.055 Uiso 1 1 calc R . .
C81 C 0.0781(3) 0.5920(3) -0.07117(18) 0.0377(10) Uani 1 1 d . . .
H81A H 0.1130 0.6548 -0.0711 0.045 Uiso 1 1 calc R . .
C82 C -0.6519(4) 0.3884(3) 0.38938(17) 0.0376(10) Uani 1 1 d . . .
H82A H -0.6561 0.4427 0.3996 0.045 Uiso 1 1 calc R . .
C83 C 0.4071(4) 0.9385(3) -0.12678(19) 0.0424(12) Uani 1 1 d . . .
H83A H 0.4312 1.0021 -0.1213 0.051 Uiso 1 1 calc R . .
C84 C -0.2390(4) 0.5673(3) -0.2640(3) 0.0557(15) Uani 1 1 d . . .
H84A H -0.2183 0.5952 -0.2919 0.067 Uiso 1 1 calc R . .
C85 C -0.9869(4) 0.1324(3) 0.49279(18) 0.0420(11) Uani 1 1 d . . .
H85A H -1.0582 0.1167 0.4894 0.050 Uiso 1 1 calc R . .
C86 C -0.4784(4) 0.3384(3) -0.48398(18) 0.0439(12) Uani 1 1 d . . .
H86A H -0.4500 0.3329 -0.5121 0.053 Uiso 1 1 calc R . .
C87 C 0.4073(3) 0.7768(3) -0.01301(19) 0.0447(12) Uani 1 1 d . . .
H87A H 0.4489 0.7656 -0.0331 0.054 Uiso 1 1 calc R . .
C88 C 0.3413(4) 0.4672(4) -0.0356(2) 0.0491(13) Uani 1 1 d . . .
H88A H 0.3328 0.4606 -0.0713 0.059 Uiso 1 1 calc R . .
C89 C -0.3009(4) 0.1409(4) -0.18658(19) 0.0492(13) Uani 1 1 d . . .
H89A H -0.2718 0.1026 -0.1742 0.059 Uiso 1 1 calc R . .
C90 C -0.2213(5) 0.5739(4) -0.1743(3) 0.071(2) Uani 1 1 d . . .
H90A H -0.1896 0.6071 -0.1409 0.085 Uiso 1 1 calc R . .
C91 C -0.6106(4) 0.3450(4) -0.2198(2) 0.0532(14) Uani 1 1 d . . .
H91A H -0.6154 0.3671 -0.2508 0.064 Uiso 1 1 calc R . .
C92 C 0.3099(4) 0.8840(3) -0.12117(18) 0.0408(11) Uani 1 1 d . . .
H92A H 0.2674 0.9097 -0.1112 0.049 Uiso 1 1 calc R . .
C93 C -0.0797(4) 0.4566(4) -0.0857(2) 0.0533(14) Uani 1 1 d . . .
H93A H -0.1529 0.4269 -0.0956 0.064 Uiso 1 1 calc R . .
C94 C -0.4074(5) 0.1068(4) -0.2049(2) 0.0530(14) Uani 1 1 d . . .
H94A H -0.4509 0.0451 -0.2055 0.064 Uiso 1 1 calc R . .
C95 C -1.2105(4) 0.0303(4) 0.22032(19) 0.0477(13) Uani 1 1 d . . .
H95A H -1.2679 -0.0075 0.1935 0.057 Uiso 1 1 calc R . .
C96 C -0.0289(4) 0.5485(4) -0.0846(2) 0.0499(13) Uani 1 1 d . . .
H96A H -0.0673 0.5817 -0.0931 0.060 Uiso 1 1 calc R . .
C97 C -0.1910(4) 0.6130(4) -0.2145(3) 0.071(2) Uani 1 1 d . . .
H97A H -0.1365 0.6722 -0.2086 0.086 Uiso 1 1 calc R . .
C01 C -0.3547(4) 0.1783(3) 0.3413(2) 0.0521(14) Uani 1 1 d . . .
H01A H -0.3441 0.2100 0.3757 0.063 Uiso 1 1 calc R . .
H01B H -0.3023 0.1549 0.3425 0.063 Uiso 1 1 calc R . .
C99 C 0.4378(4) 0.8629(4) 0.0125(2) 0.0597(16) Uani 1 1 d . . .
H99A H 0.5006 0.9106 0.0099 0.072 Uiso 1 1 calc R . .
C100 C -0.0256(4) 0.4084(4) -0.0726(2) 0.0532(14) Uani 1 1 d . . .
H10B H -0.0618 0.3456 -0.0728 0.064 Uiso 1 1 calc R . .
C101 C 0.2882(4) 0.8095(4) 0.0478(2) 0.0556(15) Uani 1 1 d . . .
H10C H 0.2486 0.8205 0.0692 0.067 Uiso 1 1 calc R . .
C102 C -0.5305(6) 0.2811(5) -0.1588(2) 0.081(2) Uani 1 1 d . . .
H10D H -0.4773 0.2637 -0.1471 0.097 Uiso 1 1 calc R . .
C103 C -0.6797(4) 0.3403(5) -0.1896(2) 0.0711(19) Uani 1 1 d . . .
H10E H -0.7280 0.3641 -0.1989 0.085 Uiso 1 1 calc R . .
C104 C 0.3772(4) 0.8800(4) 0.0419(2) 0.0626(17) Uani 1 1 d . . .
H10F H 0.3967 0.9397 0.0579 0.075 Uiso 1 1 calc R . .
C105 C -0.6794(6) 0.3016(5) -0.1461(3) 0.078(2) Uani 1 1 d . . .
H10G H -0.7296 0.2963 -0.1271 0.093 Uiso 1 1 calc R . .
C106 C -0.6072(7) 0.2710(6) -0.1305(3) 0.093(3) Uani 1 1 d . . .
H10H H -0.6078 0.2434 -0.1012 0.112 Uiso 1 1 calc R . .
C107 C 0.3866(7) 0.4207(6) 0.0395(2) 0.100(3) Uani 1 1 d . . .
H107 H 0.3898 0.3739 0.0568 0.120 Uiso 1 1 calc R . .
C108 C 0.3588(7) 0.5524(7) 0.0412(3) 0.037(2) Uani 0.50 1 d P . .
H108 H 0.3578 0.6034 0.0593 0.044 Uiso 0.50 1 calc PR . .
C98 C 0.3963(9) 0.5011(7) 0.0668(3) 0.047(3) Uani 0.50 1 d P . .
H98 H 0.4281 0.5189 0.1019 0.056 Uiso 0.50 1 calc 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
N1 Zr1 Cl1 94.88(3) . . ?
N1 Zr1 Cl2 95.54(2) . . ?
Cl1 Zr1 Cl2 89.33(4) . . ?
N1 Zr1 Cl4 95.10(3) . . ?
Cl1 Zr1 Cl4 170.01(3) . . ?
Cl2 Zr1 Cl4 90.35(4) . . ?
N1 Zr1 Cl5 94.69(2) . . ?
Cl1 Zr1 Cl5 89.35(4) . . ?
Cl2 Zr1 Cl5 169.76(3) . . ?
Cl4 Zr1 Cl5 89.20(4) . . ?
N1 Zr1 Cl7 178.05(3) . . ?
Cl1 Zr1 Cl7 85.24(4) . . ?
Cl2 Zr1 Cl7 82.51(3) . . ?
Cl4 Zr1 Cl7 84.81(4) . . ?
Cl5 Zr1 Cl7 87.26(3) . . ?
N1 Zr1 Zr2 45.577(10) . 2_566 ?
Cl1 Zr1 Zr2 93.19(3) . 2_566 ?
Cl2 Zr1 Zr2 49.96(2) . 2_566 ?
Cl4 Zr1 Zr2 94.25(3) . 2_566 ?
Cl5 Zr1 Zr2 140.27(3) . 2_566 ?
Cl7 Zr1 Zr2 132.47(3) . 2_566 ?
N1 Zr1 Zr3 45.096(10) . 2_566 ?
Cl1 Zr1 Zr3 49.78(2) . 2_566 ?
Cl2 Zr1 Zr3 94.01(3) . 2_566 ?
Cl4 Zr1 Zr3 140.18(3) . 2_566 ?
Cl5 Zr1 Zr3 92.88(3) . 2_566 ?
Cl7 Zr1 Zr3 135.00(3) . 2_566 ?
Zr2 Zr1 Zr3 60.414(12) 2_566 2_566 ?
N1 Zr1 Zr3 45.070(10) . . ?
Cl1 Zr1 Zr3 139.95(3) . . ?
Cl2 Zr1 Zr3 93.80(3) . . ?
Cl4 Zr1 Zr3 50.03(2) . . ?
Cl5 Zr1 Zr3 93.74(3) . . ?
Cl7 Zr1 Zr3 134.77(3) . . ?
Zr2 Zr1 Zr3 60.349(12) 2_566 . ?
Zr3 Zr1 Zr3 90.167(13) 2_566 . ?
N1 Zr1 Zr2 44.998(9) . . ?
Cl1 Zr1 Zr2 93.67(3) . . ?
Cl2 Zr1 Zr2 140.53(3) . . ?
Cl4 Zr1 Zr2 92.93(3) . . ?
Cl5 Zr1 Zr2 49.70(2) . . ?
Cl7 Zr1 Zr2 136.95(3) . . ?
Zr2 Zr1 Zr2 90.575(13) 2_566 . ?
Zr3 Zr1 Zr2 60.030(12) 2_566 . ?
Zr3 Zr1 Zr2 60.064(12) . . ?
N1 Zr2 Cl2 95.11(3) . 2_566 ?
N1 Zr2 Cl6 94.56(3) . . ?
Cl2 Zr2 Cl6 89.94(3) 2_566 . ?
N1 Zr2 Cl3 94.72(3) . . ?
Cl2 Zr2 Cl3 89.68(3) 2_566 . ?
Cl6 Zr2 Cl3 170.71(4) . . ?
N1 Zr2 Cl5 94.26(3) . . ?
Cl2 Zr2 Cl5 170.60(4) 2_566 . ?
Cl6 Zr2 Cl5 89.99(3) . . ?
Cl3 Zr2 Cl5 88.88(4) . . ?
N1 Zr2 Cl9 178.47(3) . . ?
Cl2 Zr2 Cl9 83.42(3) 2_566 . ?
Cl6 Zr2 Cl9 85.01(4) . . ?
Cl3 Zr2 Cl9 85.72(4) . . ?
Cl5 Zr2 Cl9 87.21(3) . . ?
N1 Zr2 Zr1 44.996(9) . 2_566 ?
Cl2 Zr2 Zr1 50.12(2) 2_566 2_566 ?
Cl6 Zr2 Zr1 93.39(3) . 2_566 ?
Cl3 Zr2 Zr1 93.48(3) . 2_566 ?
Cl5 Zr2 Zr1 139.25(3) . 2_566 ?
Cl9 Zr2 Zr1 133.54(3) . 2_566 ?
N1 Zr2 Zr3 44.817(10) . 2_566 ?
Cl2 Zr2 Zr3 93.57(3) 2_566 2_566 ?
Cl6 Zr2 Zr3 139.37(3) . 2_566 ?
Cl3 Zr2 Zr3 49.91(2) . 2_566 ?
Cl5 Zr2 Zr3 92.60(3) . 2_566 ?
Cl9 Zr2 Zr3 135.61(3) . 2_566 ?
Zr1 Zr2 Zr3 59.908(12) 2_566 2_566 ?
N1 Zr2 Zr3 44.775(10) . . ?
Cl2 Zr2 Zr3 93.69(3) 2_566 . ?
Cl6 Zr2 Zr3 49.78(2) . . ?
Cl3 Zr2 Zr3 139.50(3) . . ?
Cl5 Zr2 Zr3 93.44(3) . . ?
Cl9 Zr2 Zr3 134.77(3) . . ?
Zr1 Zr2 Zr3 59.853(12) 2_566 . ?
Zr3 Zr2 Zr3 89.592(14) 2_566 . ?
N1 Zr2 Zr1 44.429(9) . . ?
Cl2 Zr2 Zr1 139.54(3) 2_566 . ?
Cl6 Zr2 Zr1 93.09(3) . . ?
Cl3 Zr2 Zr1 93.23(3) . . ?
Cl5 Zr2 Zr1 49.83(2) . . ?
Cl9 Zr2 Zr1 137.03(3) . . ?
Zr1 Zr2 Zr1 89.425(13) 2_566 . ?
Zr3 Zr2 Zr1 59.549(12) 2_566 . ?
Zr3 Zr2 Zr1 59.555(12) . . ?
N1 Zr3 Cl1 94.87(3) . 2_566 ?
N1 Zr3 Cl8 179.60(3) . . ?
Cl1 Zr3 Cl8 84.81(4) 2_566 . ?
N1 Zr3 Cl6 94.85(3) . . ?
Cl1 Zr3 Cl6 88.93(3) 2_566 . ?
Cl8 Zr3 Cl6 85.39(4) . . ?
N1 Zr3 Cl4 95.05(3) . . ?
Cl1 Zr3 Cl4 169.99(4) 2_566 . ?
Cl8 Zr3 Cl4 85.28(4) . . ?
Cl6 Zr3 Cl4 88.89(3) . . ?
N1 Zr3 Cl3 94.99(3) . 2_566 ?
Cl1 Zr3 Cl3 90.32(4) 2_566 2_566 ?
Cl8 Zr3 Cl3 84.78(4) . 2_566 ?
Cl6 Zr3 Cl3 170.16(4) . 2_566 ?
Cl4 Zr3 Cl3 90.16(4) . 2_566 ?
N1 Zr3 Zr1 44.930(10) . 2_566 ?
Cl1 Zr3 Zr1 49.94(3) 2_566 2_566 ?
Cl8 Zr3 Zr1 134.75(3) . 2_566 ?
Cl6 Zr3 Zr1 93.21(3) . 2_566 ?
Cl4 Zr3 Zr1 139.97(3) . 2_566 ?
Cl3 Zr3 Zr1 93.81(3) 2_566 2_566 ?
N1 Zr3 Zr1 44.904(10) . . ?
Cl1 Zr3 Zr1 139.77(3) 2_566 . ?
Cl8 Zr3 Zr1 135.41(3) . . ?
Cl6 Zr3 Zr1 93.65(3) . . ?
Cl4 Zr3 Zr1 50.15(2) . . ?
Cl3 Zr3 Zr1 93.25(3) 2_566 . ?
Zr1 Zr3 Zr1 89.833(13) 2_566 . ?
N1 Zr3 Zr2 45.226(10) . 2_566 ?
Cl1 Zr3 Zr2 94.09(3) 2_566 2_566 ?
Cl8 Zr3 Zr2 134.54(3) . 2_566 ?
Cl6 Zr3 Zr2 140.07(3) . 2_566 ?
Cl4 Zr3 Zr2 93.85(3) . 2_566 ?
Cl3 Zr3 Zr2 49.77(2) 2_566 2_566 ?
Zr1 Zr3 Zr2 60.421(12) 2_566 2_566 ?
Zr1 Zr3 Zr2 59.743(12) . 2_566 ?
N1 Zr3 Zr2 45.183(10) . . ?
Cl1 Zr3 Zr2 92.77(3) 2_566 . ?
Cl8 Zr3 Zr2 135.05(3) . . ?
Cl6 Zr3 Zr2 49.66(2) . . ?
Cl4 Zr3 Zr2 93.25(3) . . ?
Cl3 Zr3 Zr2 140.17(3) 2_566 . ?
Zr1 Zr3 Zr2 59.733(12) 2_566 . ?
Zr1 Zr3 Zr2 60.381(12) . . ?
Zr2 Zr3 Zr2 90.408(14) 2_566 . ?
N2 Zr4 Cl10 95.08(3) . . ?
N2 Zr4 Cl12 94.93(3) . . ?
Cl10 Zr4 Cl12 88.52(4) . . ?
N2 Zr4 Cl11 94.48(3) . . ?
Cl10 Zr4 Cl11 90.58(4) . . ?
Cl12 Zr4 Cl11 170.59(4) . . ?
N2 Zr4 Cl13 94.05(3) . . ?
Cl10 Zr4 Cl13 170.79(4) . . ?
Cl12 Zr4 Cl13 89.49(4) . . ?
Cl11 Zr4 Cl13 89.91(4) . . ?
N2 Zr4 Cl14 178.93(3) . . ?
Cl10 Zr4 Cl14 83.85(3) . . ?
Cl12 Zr4 Cl14 85.05(4) . . ?
Cl11 Zr4 Cl14 85.55(4) . . ?
Cl13 Zr4 Cl14 87.03(4) . . ?
N2 Zr4 Zr6 45.128(10) . . ?
Cl10 Zr4 Zr6 49.96(2) . . ?
Cl12 Zr4 Zr6 93.39(3) . . ?
Cl11 Zr4 Zr6 93.20(3) . . ?
Cl13 Zr4 Zr6 139.17(3) . . ?
Cl14 Zr4 Zr6 133.80(3) . . ?
N2 Zr4 Zr5 44.921(10) . . ?
Cl10 Zr4 Zr5 92.97(3) . . ?
Cl12 Zr4 Zr5 50.00(3) . . ?
Cl11 Zr4 Zr5 139.40(3) . . ?
Cl13 Zr4 Zr5 92.63(3) . . ?
Cl14 Zr4 Zr5 135.04(3) . . ?
Zr6 Zr4 Zr5 60.057(13) . . ?
N2 Zr4 Zr5 44.661(10) . 2 ?
Cl10 Zr4 Zr5 94.23(3) . 2 ?
Cl12 Zr4 Zr5 139.59(3) . 2 ?
Cl11 Zr4 Zr5 49.82(3) . 2 ?
Cl13 Zr4 Zr5 93.11(3) . 2 ?
Cl14 Zr4 Zr5 135.35(3) . 2 ?
Zr6 Zr4 Zr5 59.851(13) . 2 ?
Zr5 Zr4 Zr5 89.582(14) . 2 ?
N2 Zr4 Zr6 44.576(10) . 2 ?
Cl10 Zr4 Zr6 139.65(3) . 2 ?
Cl12 Zr4 Zr6 93.59(3) . 2 ?
Cl11 Zr4 Zr6 93.16(3) . 2 ?
Cl13 Zr4 Zr6 49.47(3) . 2 ?
Cl14 Zr4 Zr6 136.50(3) . 2 ?
Zr6 Zr4 Zr6 89.704(14) . 2 ?
Zr5 Zr4 Zr6 59.681(12) . 2 ?
Zr5 Zr4 Zr6 59.587(12) 2 2 ?
N2 Zr5 Cl15 94.92(3) . . ?
N2 Zr5 Cl16 95.27(3) . . ?
Cl15 Zr5 Cl16 169.74(4) . . ?
N2 Zr5 Cl12 95.27(3) . . ?
Cl15 Zr5 Cl12 89.90(4) . . ?
Cl16 Zr5 Cl12 90.32(4) . . ?
N2 Zr5 Cl11 94.78(3) . 2 ?
Cl15 Zr5 Cl11 88.97(4) . 2 ?
Cl16 Zr5 Cl11 89.02(4) . 2 ?
Cl12 Zr5 Cl11 169.94(4) . 2 ?
N2 Zr5 Cl17 178.93(4) . . ?
Cl15 Zr5 Cl17 84.41(5) . . ?
Cl16 Zr5 Cl17 85.42(5) . . ?
Cl12 Zr5 Cl17 83.91(4) . . ?
Cl11 Zr5 Cl17 86.04(4) 2 . ?
N2 Zr5 Zr6 45.085(10) . 2 ?
Cl15 Zr5 Zr6 139.99(3) . 2 ?
Cl16 Zr5 Zr6 50.19(3) . 2 ?
Cl12 Zr5 Zr6 94.23(3) . 2 ?
Cl11 Zr5 Zr6 93.05(3) 2 2 ?
Cl17 Zr5 Zr6 135.60(4) . 2 ?
N2 Zr5 Zr4 45.341(10) . . ?
Cl15 Zr5 Zr4 93.83(3) . . ?
Cl16 Zr5 Zr4 94.16(3) . . ?
Cl12 Zr5 Zr4 49.93(3) . . ?
Cl11 Zr5 Zr4 140.13(3) 2 . ?
Cl17 Zr5 Zr4 133.83(3) . . ?
Zr6 Zr5 Zr4 60.567(12) 2 . ?
N2 Zr5 Zr6 45.037(10) . . ?
Cl15 Zr5 Zr6 49.89(3) . . ?
Cl16 Zr5 Zr6 140.31(3) . . ?
Cl12 Zr5 Zr6 93.21(3) . . ?
Cl11 Zr5 Zr6 93.70(3) 2 . ?
Cl17 Zr5 Zr6 134.27(4) . . ?
Zr6 Zr5 Zr6 90.122(14) 2 . ?
Zr4 Zr5 Zr6 59.896(12) . . ?
N2 Zr5 Zr4 45.077(10) . 2 ?
Cl15 Zr5 Zr4 93.10(3) . 2 ?
Cl16 Zr5 Zr4 93.27(3) . 2 ?
Cl12 Zr5 Zr4 140.35(3) . 2 ?
Cl11 Zr5 Zr4 49.71(3) 2 2 ?
Cl17 Zr5 Zr4 135.74(3) . 2 ?
Zr6 Zr5 Zr4 59.772(12) 2 2 ?
Zr4 Zr5 Zr4 90.418(14) . 2 ?
Zr6 Zr5 Zr4 60.386(12) . 2 ?
N2 Zr6 Cl18 178.94(4) . . ?
N2 Zr6 Cl15 94.73(3) . . ?
Cl18 Zr6 Cl15 85.45(5) . . ?
N2 Zr6 Cl10 95.41(3) . . ?
Cl18 Zr6 Cl10 83.54(4) . . ?
Cl15 Zr6 Cl10 89.44(4) . . ?
N2 Zr6 Cl13 94.59(3) . 2 ?
Cl18 Zr6 Cl13 86.46(4) . 2 ?
Cl15 Zr6 Cl13 89.09(4) . 2 ?
Cl10 Zr6 Cl13 169.97(4) . 2 ?
N2 Zr6 Cl16 94.95(3) . 2 ?
Cl18 Zr6 Cl16 84.90(5) . 2 ?
Cl15 Zr6 Cl16 170.27(4) . 2 ?
Cl10 Zr6 Cl16 90.63(4) . 2 ?
Cl13 Zr6 Cl16 89.15(4) 2 2 ?
N2 Zr6 Zr4 45.427(10) . . ?
Cl18 Zr6 Zr4 133.52(3) . . ?
Cl15 Zr6 Zr4 93.90(3) . . ?
Cl10 Zr6 Zr4 49.99(2) . . ?
Cl13 Zr6 Zr4 140.02(3) 2 . ?
Cl16 Zr6 Zr4 93.59(3) 2 . ?
N2 Zr6 Zr5 44.963(10) . 2 ?
Cl18 Zr6 Zr5 134.87(4) . 2 ?
Cl15 Zr6 Zr5 139.68(3) . 2 ?
Cl10 Zr6 Zr5 94.67(3) . 2 ?
Cl13 Zr6 Zr5 92.86(3) 2 2 ?
Cl16 Zr6 Zr5 49.99(3) 2 2 ?
Zr4 Zr6 Zr5 60.378(13) . 2 ?
N2 Zr6 Zr5 44.915(10) . . ?
Cl18 Zr6 Zr5 135.23(4) . . ?
Cl15 Zr6 Zr5 49.82(3) . . ?
Cl10 Zr6 Zr5 92.99(3) . . ?
Cl13 Zr6 Zr5 93.63(3) 2 . ?
Cl16 Zr6 Zr5 139.86(3) 2 . ?
Zr4 Zr6 Zr5 60.047(13) . . ?
Zr5 Zr6 Zr5 89.878(14) 2 . ?
N2 Zr6 Zr4 44.869(9) . 2 ?
Cl18 Zr6 Zr4 136.18(3) . 2 ?
Cl15 Zr6 Zr4 92.77(3) . 2 ?
Cl10 Zr6 Zr4 140.27(3) . 2 ?
Cl13 Zr6 Zr4 49.72(3) 2 2 ?
Cl16 Zr6 Zr4 93.38(3) 2 2 ?
Zr4 Zr6 Zr4 90.296(14) . 2 ?
Zr5 Zr6 Zr4 59.752(12) 2 2 ?
Zr5 Zr6 Zr4 60.027(12) . 2 ?
Zr1 N1 Zr1 180.000(1) 2_566 . ?
Zr1 N1 Zr3 90.026(14) 2_566 2_566 ?
Zr1 N1 Zr3 89.974(14) . 2_566 ?
Zr1 N1 Zr3 89.974(14) 2_566 . ?
Zr1 N1 Zr3 90.026(14) . . ?
Zr3 N1 Zr3 180.000(1) 2_566 . ?
Zr1 N1 Zr2 89.427(14) 2_566 . ?
Zr1 N1 Zr2 90.574(13) . . ?
Zr3 N1 Zr2 89.958(14) 2_566 . ?
Zr3 N1 Zr2 90.043(14) . . ?
Zr1 N1 Zr2 90.574(13) 2_566 2_566 ?
Zr1 N1 Zr2 89.426(13) . 2_566 ?
Zr3 N1 Zr2 90.043(14) 2_566 2_566 ?
Zr3 N1 Zr2 89.957(14) . 2_566 ?
Zr2 N1 Zr2 180.000(1) . 2_566 ?
Zr5 N2 Zr5 180.000(19) 2 . ?
Zr5 N2 Zr6 89.953(15) 2 . ?
Zr5 N2 Zr6 90.047(15) . . ?
Zr5 N2 Zr6 90.047(15) 2 2 ?
Zr5 N2 Zr6 89.953(15) . 2 ?
Zr6 N2 Zr6 180.00(3) . 2 ?
Zr5 N2 Zr4 90.262(15) 2 . ?
Zr5 N2 Zr4 89.738(15) . . ?
Zr6 N2 Zr4 89.445(14) . . ?
Zr6 N2 Zr4 90.555(14) 2 . ?
Zr5 N2 Zr4 89.738(15) 2 2 ?
Zr5 N2 Zr4 90.262(15) . 2 ?
Zr6 N2 Zr4 90.555(14) . 2 ?
Zr6 N2 Zr4 89.445(14) 2 2 ?
Zr4 N2 Zr4 180.00(2) . 2 ?
Zr3 Cl1 Zr1 80.28(3) 2_566 . ?
Zr2 Cl2 Zr1 79.92(3) 2_566 . ?
Zr2 Cl3 Zr3 80.33(3) . 2_566 ?
Zr3 Cl4 Zr1 79.82(3) . . ?
Zr2 Cl5 Zr1 80.47(3) . . ?
Zr2 Cl6 Zr3 80.55(3) . . ?
Zr6 Cl10 Zr4 80.04(3) . . ?
Zr4 Cl11 Zr5 80.47(3) . 2 ?
Zr4 Cl12 Zr5 80.07(3) . . ?
Zr6 Cl13 Zr4 80.81(3) 2 . ?
Zr5 Cl15 Zr6 80.29(3) . . ?
Zr5 Cl16 Zr6 79.82(3) . 2 ?
N13 P1 C17 105.73(18) . . ?
N13 P1 C8 113.25(19) . . ?
C17 P1 C8 105.31(18) . . ?
N13 P1 C21 114.19(19) . . ?
C17 P1 C21 110.66(19) . . ?
C8 P1 C21 107.37(19) . . ?
N11 P2 C13 113.92(18) . . ?
N11 P2 C1 112.96(19) . . ?
C13 P2 C1 108.16(19) . . ?
N11 P2 C4 106.55(18) . . ?
C13 P2 C4 108.11(19) . . ?
C1 P2 C4 106.80(18) . . ?
N12 P3 C3 109.4(2) . . ?
N12 P3 C2 109.44(19) . . ?
C3 P3 C2 106.99(18) . . ?
N12 P3 C7 114.22(18) . . ?
C3 P3 C7 109.03(19) . . ?
C2 P3 C7 107.46(19) . . ?
N13 P4 C6 114.73(18) . . ?
N13 P4 C5 109.07(19) . . ?
C6 P4 C5 109.04(19) . . ?
N13 P4 C18 108.12(19) . . ?
C6 P4 C18 108.28(19) . . ?
C5 P4 C18 107.34(19) . . ?
N11 P5 C28 113.01(19) . . ?
N11 P5 C50 105.9(2) . . ?
C28 P5 C50 108.0(2) . . ?
N11 P5 C27 113.4(2) . . ?
C28 P5 C27 106.4(2) . . ?
C50 P5 C27 110.0(2) . . ?
N12 P6 C19 115.7(2) . . ?
N12 P6 C59 110.1(2) . . ?
C19 P6 C59 107.8(2) . . ?
N12 P6 C46 108.8(2) . . ?
C19 P6 C46 105.2(2) . . ?
C59 P6 C46 109.0(2) . . ?
P5 N11 P2 139.7(2) . . ?
P6 N12 P3 135.2(2) . . ?
P4 N13 P1 144.5(2) . . ?
C38 C1 C61 119.2(4) . . ?
C38 C1 P2 121.3(3) . . ?
C61 C1 P2 119.3(3) . . ?
C14 C2 C25 119.6(4) . . ?
C14 C2 P3 119.5(3) . . ?
C25 C2 P3 120.9(3) . . ?
C42 C3 C23 119.8(4) . . ?
C42 C3 P3 118.8(3) . . ?
C23 C3 P3 121.1(3) . . ?
C33 C4 C11 119.7(4) . . ?
C33 C4 P2 118.4(3) . . ?
C11 C4 P2 121.8(3) . . ?
C12 C5 C34 119.7(4) . . ?
C12 C5 P4 123.2(3) . . ?
C34 C5 P4 117.1(3) . . ?
C10 C6 C54 119.0(4) . . ?
C10 C6 P4 120.6(3) . . ?
C54 C6 P4 120.0(3) . . ?
C24 C7 C29 120.0(4) . . ?
C24 C7 P3 119.5(3) . . ?
C29 C7 P3 120.3(3) . . ?
C16 C8 C26 119.3(4) . . ?
C16 C8 P1 123.9(3) . . ?
C26 C8 P1 116.8(3) . . ?
C35 C9 C26 120.4(4) . . ?
C31 C10 C6 120.2(4) . . ?
C53 C11 C4 119.4(4) . . ?
C5 C12 C41 120.2(4) . . ?
C22 C13 C62 119.0(4) . . ?
C22 C13 P2 118.5(3) . . ?
C62 C13 P2 122.4(3) . . ?
C2 C14 C40 119.8(4) . . ?
C18 C15 C36 120.0(4) . . ?
C8 C16 C30 120.5(4) . . ?
C71 C17 C39 119.2(4) . . ?
C71 C17 P1 120.2(3) . . ?
C39 C17 P1 120.5(3) . . ?
C15 C18 C75 120.1(4) . . ?
C15 C18 P4 118.9(3) . . ?
C75 C18 P4 120.9(3) . . ?
C76 C19 C56 118.7(4) . . ?
C76 C19 P6 122.9(4) . . ?
C56 C19 P6 118.4(4) . . ?
C47 C20 C29 120.6(4) . . ?
C32 C21 C60 119.5(4) . . ?
C32 C21 P1 119.8(3) . . ?
C60 C21 P1 120.6(3) . . ?
C67 C22 C13 119.7(4) . . ?
C86 C23 C3 120.2(5) . . ?
C78 C24 C7 120.2(4) . . ?
C37 C25 C2 120.1(4) . . ?
C9 C26 C8 119.6(4) . . ?
C87 C27 C64 119.5(4) . . ?
C87 C27 P5 118.7(4) . . ?
C64 C27 P5 121.7(4) . . ?
C81 C28 C55 119.5(4) . . ?
C81 C28 P5 120.1(3) . . ?
C55 C28 P5 120.0(3) . . ?
C20 C29 C7 119.2(4) . . ?
C35 C30 C16 119.7(4) . . ?
C65 C31 C10 120.4(4) . . ?
C21 C32 C82 119.8(4) . . ?
C69 C33 C4 120.4(4) . . ?
C79 C34 C5 119.4(4) . . ?
C9 C35 C30 120.4(4) . . ?
C80 C36 C15 119.4(4) . . ?
C51 C37 C25 119.6(4) . . ?
C1 C38 C44 120.1(4) . . ?
C17 C39 C66 120.1(4) . . ?
C51 C40 C14 119.8(4) . . ?
C48 C41 C12 119.3(5) . . ?
C57 C42 C3 119.8(5) . . ?
C82 C43 C72 120.5(4) . . ?
C83 C44 C38 120.4(4) . . ?
C66 C45 C85 120.1(4) . . ?
C102 C46 C91 119.7(5) . . ?
C102 C46 P6 122.1(4) . . ?
C91 C46 P6 118.2(4) . . ?
C20 C47 C78 120.3(4) . . ?
C79 C48 C41 120.6(4) . . ?
C65 C49 C54 119.9(4) . . ?
C88 C50 C108 116.1(5) . . ?
C88 C50 P5 120.9(4) . . ?
C108 C50 P5 122.1(5) . . ?
C40 C51 C37 121.1(4) . . ?
C70 C52 C67 119.7(4) . . ?
C58 C53 C11 120.2(4) . . ?
C49 C54 C6 120.2(4) . . ?
C100 C55 C28 118.8(5) . . ?
C94 C56 C19 120.7(5) . . ?
C42 C57 C73 119.4(5) . . ?
C53 C58 C69 120.6(4) . . ?
C74 C59 C77 119.2(5) . . ?
C74 C59 P6 120.0(4) . . ?
C77 C59 P6 120.8(4) . . ?
C72 C60 C21 120.6(4) . . ?
C92 C61 C1 120.2(4) . . ?
C70 C62 C13 119.7(4) . . ?
C107 C63 C88 119.5(6) . . ?
C101 C64 C27 120.2(5) . . ?
C31 C65 C49 120.3(4) . . ?
C45 C66 C39 120.1(4) . . ?
C22 C67 C52 121.0(4) . . ?
C76 C68 C89 120.3(5) . . ?
C33 C69 C58 119.7(4) . . ?
C52 C70 C62 120.7(5) . . ?
C17 C71 C85 120.6(4) . . ?
C60 C72 C43 119.4(4) . . ?
C86 C73 C57 121.7(5) . . ?
C84 C74 C59 120.9(5) . . ?
C95 C75 C18 119.1(4) . . ?
C68 C76 C19 120.3(4) . . ?
C90 C77 C59 119.1(6) . . ?
C24 C78 C47 119.7(5) . . ?
C48 C79 C34 120.6(4) . . ?
C95 C80 C36 121.1(5) . . ?
C96 C81 C28 120.2(4) . . ?
C43 C82 C32 120.1(4) . . ?
C92 C83 C44 120.6(4) . . ?
C74 C84 C97 119.0(6) . . ?
C45 C85 C71 119.8(4) . . ?
C73 C86 C23 119.1(5) . . ?
C99 C87 C27 119.8(5) . . ?
C50 C88 C63 122.0(5) . . ?
C68 C89 C94 120.3(5) . . ?
C97 C90 C77 120.9(6) . . ?
C103 C91 C46 119.0(6) . . ?
C83 C92 C61 119.4(4) . . ?
C100 C93 C96 120.7(5) . . ?
C56 C94 C89 119.7(5) . . ?
C80 C95 C75 120.3(5) . . ?
C93 C96 C81 120.0(5) . . ?
C90 C97 C84 120.9(5) . . ?
Cl01 C01 Cl02 112.7(3) . . ?
C87 C99 C104 120.4(5) . . ?
C93 C100 C55 120.9(5) . . ?
C64 C101 C104 120.1(5) . . ?
C46 C102 C106 120.0(6) . . ?
C105 C103 C91 121.5(6) . . ?
C101 C104 C99 119.8(5) . . ?
C106 C105 C103 120.2(6) . . ?
C105 C106 C102 119.3(7) . . ?
C63 C107 C98 119.2(6) . . ?
C98 C108 C50 120.8(7) . . ?
C108 C98 C107 118.0(7) . . ?
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 N1 2.2875(4) . ?
Zr1 Cl1 2.5152(11) . ?
Zr1 Cl2 2.5214(10) . ?
Zr1 Cl4 2.5276(11) . ?
Zr1 Cl5 2.5318(10) . ?
Zr1 Cl7 2.5341(10) . ?
Zr1 Zr2 3.2350(5) 2_566 ?
Zr1 Zr3 3.2390(5) 2_566 ?
Zr1 Zr3 3.2405(6) . ?
Zr1 Zr2 3.2676(5) . ?
Zr2 N1 2.3106(4) . ?
Zr2 Cl2 2.5155(10) 2_566 ?
Zr2 Cl6 2.5170(10) . ?
Zr2 Cl3 2.5206(11) . ?
Zr2 Cl5 2.5269(10) . ?
Zr2 Cl9 2.5297(11) . ?
Zr2 Zr1 3.2350(5) 2_566 ?
Zr2 Zr3 3.2548(6) 2_566 ?
Zr2 Zr3 3.2573(6) . ?
Zr3 N1 2.2942(4) . ?
Zr3 Cl1 2.5093(10) 2_566 ?
Zr3 Cl8 2.5193(11) . ?
Zr3 Cl6 2.5214(11) . ?
Zr3 Cl4 2.5233(10) . ?
Zr3 Cl3 2.5258(11) 2_566 ?
Zr3 Zr1 3.2390(5) 2_566 ?
Zr3 Zr2 3.2548(6) 2_566 ?
Zr4 N2 2.3065(4) . ?
Zr4 Cl10 2.5179(10) . ?
Zr4 Cl12 2.5191(12) . ?
Zr4 Cl11 2.5194(11) . ?
Zr4 Cl13 2.5266(11) . ?
Zr4 Cl14 2.5297(11) . ?
Zr4 Zr6 3.2377(5) . ?
Zr4 Zr5 3.2426(6) . ?
Zr4 Zr5 3.2574(6) 2 ?
Zr4 Zr6 3.2692(5) 2 ?
Zr5 N2 2.2897(4) . ?
Zr5 Cl15 2.5138(12) . ?
Zr5 Cl16 2.5213(12) . ?
Zr5 Cl12 2.5219(11) . ?
Zr5 Cl11 2.5236(11) 2 ?
Zr5 Cl17 2.5335(12) . ?
Zr5 Zr6 3.2402(6) 2 ?
Zr5 Zr6 3.2429(6) . ?
Zr5 Zr4 3.2574(6) 2 ?
Zr6 N2 2.2946(4) . ?
Zr6 Cl18 2.5152(11) . ?
Zr6 Cl15 2.5163(13) . ?
Zr6 Cl10 2.5167(10) . ?
Zr6 Cl13 2.5171(11) 2 ?
Zr6 Cl16 2.5288(12) 2 ?
Zr6 Zr5 3.2402(6) 2 ?
Zr6 Zr4 3.2692(5) 2 ?
N1 Zr1 2.2875(4) 2_566 ?
N1 Zr3 2.2942(4) 2_566 ?
N1 Zr2 2.3106(4) 2_566 ?
N2 Zr5 2.2897(4) 2 ?
N2 Zr6 2.2946(4) 2 ?
N2 Zr4 2.3065(4) 2 ?
Cl1 Zr3 2.5093(10) 2_566 ?
Cl2 Zr2 2.5155(10) 2_566 ?
Cl3 Zr3 2.5258(11) 2_566 ?
Cl11 Zr5 2.5236(11) 2 ?
Cl13 Zr6 2.5171(11) 2 ?
Cl16 Zr6 2.5288(12) 2 ?
P1 N13 1.581(3) . ?
P1 C17 1.799(4) . ?
P1 C8 1.799(4) . ?
P1 C21 1.804(4) . ?
P2 N11 1.589(3) . ?
P2 C13 1.794(4) . ?
P2 C1 1.797(4) . ?
P2 C4 1.797(4) . ?
P3 N12 1.592(4) . ?
P3 C3 1.786(4) . ?
P3 C2 1.797(4) . ?
P3 C7 1.806(4) . ?
P4 N13 1.577(4) . ?
P4 C6 1.797(4) . ?
P4 C5 1.799(4) . ?
P4 C18 1.802(4) . ?
P5 N11 1.577(3) . ?
P5 C28 1.790(4) . ?
P5 C50 1.794(5) . ?
P5 C27 1.803(5) . ?
P6 N12 1.584(4) . ?
P6 C19 1.794(5) . ?
P6 C59 1.794(5) . ?
P6 C46 1.799(5) . ?
Cl01 C01 1.733(5) . ?
Cl02 C01 1.740(5) . ?
C1 C38 1.383(6) . ?
C1 C61 1.406(6) . ?
C2 C14 1.383(5) . ?
C2 C25 1.391(6) . ?
C3 C42 1.404(6) . ?
C3 C23 1.405(6) . ?
C4 C33 1.391(6) . ?
C4 C11 1.401(6) . ?
C5 C12 1.394(6) . ?
C5 C34 1.398(6) . ?
C6 C10 1.394(6) . ?
C6 C54 1.396(6) . ?
C7 C24 1.388(6) . ?
C7 C29 1.397(6) . ?
C8 C16 1.387(6) . ?
C8 C26 1.402(6) . ?
C9 C35 1.376(6) . ?
C9 C26 1.389(6) . ?
C10 C31 1.381(6) . ?
C11 C53 1.388(6) . ?
C12 C41 1.395(6) . ?
C13 C22 1.400(6) . ?
C13 C62 1.403(6) . ?
C14 C40 1.402(6) . ?
C15 C18 1.391(6) . ?
C15 C36 1.394(6) . ?
C16 C30 1.393(6) . ?
C17 C71 1.374(6) . ?
C17 C39 1.388(6) . ?
C18 C75 1.400(6) . ?
C19 C76 1.390(6) . ?
C19 C56 1.414(6) . ?
C20 C47 1.368(7) . ?
C20 C29 1.389(6) . ?
C21 C32 1.391(6) . ?
C21 C60 1.394(6) . ?
C22 C67 1.372(6) . ?
C23 C86 1.401(6) . ?
C24 C78 1.377(6) . ?
C25 C37 1.384(6) . ?
C27 C87 1.396(7) . ?
C27 C64 1.398(6) . ?
C28 C81 1.394(6) . ?
C28 C55 1.410(6) . ?
C30 C35 1.378(6) . ?
C31 C65 1.373(6) . ?
C32 C82 1.391(6) . ?
C33 C69 1.380(6) . ?
C34 C79 1.388(6) . ?
C36 C80 1.381(7) . ?
C37 C51 1.381(6) . ?
C38 C44 1.388(6) . ?
C39 C66 1.392(6) . ?
C40 C51 1.359(7) . ?
C41 C48 1.385(7) . ?
C42 C57 1.395(7) . ?
C43 C82 1.377(6) . ?
C43 C72 1.394(6) . ?
C44 C83 1.380(7) . ?
C45 C66 1.373(6) . ?
C45 C85 1.377(6) . ?
C46 C102 1.397(8) . ?
C46 C91 1.403(7) . ?
C47 C78 1.397(7) . ?
C48 C79 1.378(7) . ?
C49 C65 1.380(6) . ?
C49 C54 1.388(6) . ?
C50 C88 1.353(7) . ?
C50 C108 1.401(8) . ?
C52 C70 1.371(7) . ?
C52 C67 1.380(7) . ?
C53 C58 1.378(7) . ?
C55 C100 1.397(7) . ?
C56 C94 1.366(7) . ?
C57 C73 1.397(7) . ?
C58 C69 1.385(7) . ?
C59 C74 1.399(7) . ?
C59 C77 1.408(7) . ?
C60 C72 1.378(6) . ?
C61 C92 1.398(6) . ?
C62 C70 1.382(6) . ?
C63 C107 1.306(8) . ?
C63 C88 1.383(7) . ?
C64 C101 1.383(7) . ?
C68 C76 1.381(6) . ?
C68 C89 1.381(7) . ?
C71 C85 1.392(6) . ?
C73 C86 1.380(7) . ?
C74 C84 1.383(7) . ?
C75 C95 1.394(6) . ?
C77 C90 1.394(8) . ?
C80 C95 1.373(7) . ?
C81 C96 1.386(6) . ?
C83 C92 1.377(7) . ?
C84 C97 1.395(9) . ?
C87 C99 1.384(7) . ?
C89 C94 1.394(8) . ?
C90 C97 1.365(10) . ?
C91 C103 1.396(7) . ?
C93 C100 1.363(7) . ?
C93 C96 1.383(7) . ?
C99 C104 1.391(8) . ?
C101 C104 1.388(8) . ?
C102 C106 1.435(9) . ?
C103 C105 1.392(9) . ?
C105 C106 1.368(10) . ?
C107 C98 1.411(11) . ?
C108 C98 1.361(11) . ?
