#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014319.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014319 loop_ _publ_author_name 'Rohm, Henning W.' 'K\"ockerling, Martin' _publ_section_title ; Cation distribution in the zirconium chloride cluster phase Cs[(Zr~6~C)Cl~15~] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i19 _journal_page_last i20 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Cs [Zr6 C Cl15]' _chemical_formula_moiety 'Cs Zr6 C Cl15' _chemical_formula_sum 'C Cl15 Cs Zr6' _chemical_formula_weight 1223.99 _chemical_name_systematic ; Poly[caesium [[\m~4~-carbido-dodecakis-\m~2~-chloro-hexazirconium]-tri-\m~2~-chloro]] ; _space_group_IT_number 51 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2a 2a' _symmetry_space_group_name_H-M 'P m m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.513(2) _cell_length_b 13.9160(10) _cell_length_c 9.6383(7) _cell_measurement_reflns_used 42 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.92 _cell_measurement_theta_min 2.93 _cell_volume 2483.1(4) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1994)' _computing_data_reduction XSCANS _computing_molecular_graphics 'DIAMOND (Brandenburg, 1998 or? 2001)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method '\w scans' _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 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0245 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4087 _diffrn_reflns_theta_full 27.99 _diffrn_reflns_theta_max 27.99 _diffrn_reflns_theta_min 2.11 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 5.474 _exptl_absorpt_correction_T_max 0.112 _exptl_absorpt_correction_T_min 0.047 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(Farrugia, 1999)' _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 3.274 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular block' _exptl_crystal_F_000 2224 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.40 _refine_diff_density_max 1.995 _refine_diff_density_min -1.619 _refine_ls_extinction_coef 0.00071(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 3223 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0455 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+15.1304P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1170 _refine_ls_wR_factor_ref 0.1275 _reflns_number_gt 2627 _reflns_number_total 3223 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file fa1155.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (54 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (54 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (174 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2014319 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z' 'x+1/2, -y, -z' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z' '-x-1/2, y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cs1 0.2500 0.5000 1.0340(10) 0.060(2) Uani d SP 0.66(7) . . Cs Cs2 0.2500 0.5000 1.071(5) 0.044(5) Uani d SP 0.34(7) . . Cs Cs3 0.2500 0.2513(5) 0.6600(7) 0.0250(10) Uani d SP 0.08 . . Cs Cs4 0.0120(10) 0.0000 0.534(4) 0.06(2) Uani d SP 0.27(3) . . Cs Cs5 -0.037(2) 0.0000 0.405(4) 0.038(3) Uani d SP 0.15(3) . . Cs Zr1 0.47113(3) 0.38426(4) 0.34092(6) 0.0168(2) Uani d . 1 . . Zr Zr2 0.61535(4) 0.5000 0.42067(9) 0.0164(2) Uani d S 1 . . Zr Zr3 0.33744(3) 0.11620(4) 0.14316(6) 0.0161(2) Uani d . 1 . . Zr Zr4 0.2500 0.0000 0.37550(10) 0.0142(2) Uani d S 1 . . Zr Zr5 0.2500 0.0000 0.90880(10) 0.0168(2) Uani d S 1 . . Zr Cl1 0.43813(9) 0.25120(10) 0.1532(2) 0.0289(4) Uani d . 1 . . Cl Cl2 0.2500 0.0000 0.6421(3) 0.0415(9) Uani d S 1 . . Cl Cl3 0.7500 0.5000 0.3207(3) 0.0257(6) Uani d S 1 . . Cl Cl4 0.5000 0.2457(2) 0.5000 0.0262(5) Uani d S 1 . . Cl Cl5 0.43670(10) 0.5000 0.1488(2) 0.0252(4) Uani d S 1 . . Cl Cl6 0.59655(8) 0.37240(10) 0.2367(2) 0.0268(3) Uani d . 1 . . Cl Cl7 0.34025(7) 0.37480(10) 0.4114(2) 0.0243(3) Uani d . 1 . . Cl Cl8 0.2500 0.2560(2) 0.1398(3) 0.0254(5) Uani d S 1 . . Cl Cl9 0.44260(10) 0.0000 0.1452(3) 0.0309(5) Uani d S 1 . . Cl Cl10 0.34499(8) 0.12760(10) 0.40434(16) 0.0244(3) Uani d . 1 . . Cl Cl11 0.15255(9) 0.12710(10) 0.8832(2) 0.0283(3) Uani d . 1 . . Cl C1 0.5000 0.5000 0.5000 0.009(2) Uiso d S 1 . . C C2 0.2500 0.0000 0.1400(10) 0.011(2) Uiso d S 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cs1 0.076(5) 0.054(4) 0.049(3) 0.000 0.000 0.000 Cs2 0.033(3) 0.020(3) 0.079(11) 0.000 0.000 0.000 Cs3 0.023(3) 0.023(3) 0.030(4) 0.000 0.000 0.003(3) Cs4 0.06(2) 0.0191(12) 0.09(3) 0.000 0.06(2) 0.000 Cs5 0.033(6) 0.036(4) 0.045(8) 0.000 0.029(5) 0.000 Zr1 0.0102(3) 0.0169(3) 0.0232(3) -0.00108(18) -0.00091(19) -0.0020(2) Zr2 0.0084(3) 0.0176(4) 0.0233(4) 0.000 0.0003(3) 0.000 Zr3 0.0134(3) 0.0166(3) 0.0182(3) -0.00228(19) 0.00087(19) -0.0001(2) Zr4 0.0132(5) 0.0168(5) 0.0127(5) 0.000 0.000 0.000 Zr5 0.0194(5) 0.0183(5) 0.0129(5) 0.000 0.000 0.000 Cl1 0.0268(7) 0.0291(8) 0.0310(9) -0.0142(6) 0.0072(6) -0.0090(6) Cl2 0.063(2) 0.050(2) 0.0120(14) 0.000 0.000 0.000 Cl3 0.0089(11) 0.0362(17) 0.0318(16) 0.000 0.000 0.000 Cl4 0.0233(10) 0.0182(10) 0.0370(12) 0.000 0.0060(8) 0.000 Cl5 0.0233(10) 0.0281(11) 0.0242(10) 0.000 -0.0058(8) 0.000 Cl6 0.0155(6) 0.0300(8) 0.0348(8) -0.0015(5) 0.0038(6) -0.0114(7) Cl7 0.0112(5) 0.0267(7) 0.0350(8) -0.0049(5) 0.0005(5) -0.0082(6) Cl8 0.0224(9) 0.0169(9) 0.0370(12) 0.000 0.000 0.0002(9) Cl9 0.0128(9) 0.0265(11) 0.0534(15) 0.000 0.0057(9) 0.000 Cl10 0.0255(7) 0.0262(7) 0.0215(7) -0.0083(6) -0.0039(5) -0.0022(6) Cl11 0.0326(8) 0.0298(8) 0.0225(7) 0.0109(6) -0.0068(6) 0.0026(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zr C~(average)~ . 2.278(2) yes Zr Zr~(average)~ . 3.2210(10) yes Zr Cl^a^~(average)~ . 2.643(2) yes Zr Cl^i^~(average)~ . 2.527(2) yes Zr1 Zr1 7_565 3.2210(10) n Zr1 Zr1 3_656 3.2480(10) n Zr1 Zr2 5_666 3.2307(9) n Zr1 Zr2 . 3.2115(9) n Zr3 Zr3 7 3.2340(10) n Zr3 Zr3 8_655 3.2370(10) n Zr3 Zr4 . 3.2014(9) n Zr3 Zr5 1_554 3.2150(10) n Zr1 C1 . 2.2871(6) n Zr2 C1 . 2.2682(7) n Zr3 C2 . 2.2883(6) n Zr4 C2 . 2.270(10) n Zr5 C2 1_556 2.230(10) n Zr1 Cl7 . 2.5197(15) n Zr1 Cl4 . 2.5206(17) n Zr1 Cl5 . 2.5353(18) n Zr1 Cl6 . 2.5354(15) n Zr1 Cl1 . 2.6602(17) n Zr2 Cl7 5_666 2.5164(16) n Zr2 Cl6 . 2.5339(17) n Zr2 Cl3 . 2.6726(14) n Zr3 Cl11 8_654 2.5172(17) n Zr3 Cl10 . 2.5262(16) n Zr3 Cl9 . 2.5306(17) n Zr3 Cl8 . 2.5306(17) n Zr3 Cl1 . 2.6486(16) n Zr4 Cl10 . 2.5146(14) n Zr4 Cl2 . 2.569(3) n Zr5 Cl11 7 2.5388(15) n Zr5 Cl2 . 2.571(3) n Cs1 Cl3 5_666 3.415(13) n Cs1 Cl8 2_566 3.547(4) n Cs1 Cl5 1_556 3.630(5) n Cs2 Cl8 2_566 3.461(10) n Cs2 Cl5 1_556 3.537(11) n Cs2 Cl3 5_666 3.77(5) n Cs2 Cl7 7_566 4.08(4) n Cs3 Cl11 8_655 3.297(6) n Cs3 Cl7 . 3.389(6) n Cs3 Cl6 3_656 3.449(4) n Cs3 Cl3 5_666 3.466(7) n Cs3 Cl10 . 3.483(6) n Cs3 Cl2 . 3.502(7) n Cs4 Cl9 6_556 3.35(3) n Cs4 Cl10 8_655 3.422(10) n Cs4 Cl4 2 3.442(5) n Cs4 Cl10 4_456 3.616(16) n Cs4 Cl9 2 3.84(3) n Cs5 Cl9 2 3.054(19) n Cs5 Cl10 6_556 3.362(12) n Cs5 Cl4 6_556 3.605(13) n Cs5 Cl11 5_556 3.93(4) n Cs5 Cl2 5_556 3.97(3) n Cs5 Cl10 8_655 3.97(2) n 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' 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' Cs Cs -0.3680 2.1192 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zr2 Cl3 Zr2 2_665 . 137.70(10) yes Zr1 Cl1 Zr3 . . 132.84(6) yes Zr4 Cl2 Zr5 . . 180.0 yes Cl5 Zr1 Cl1 . . 83.54(5) n Cl5 Zr1 Cl6 . . 88.99(7) n Cl5 Zr1 Zr1 . 7_565 50.56(3) n Cl5 Zr1 Zr2 . . 93.74(5) n C1 Zr1 Zr1 . 3_656 44.767(15) n C1 Zr1 Zr2 . 5_666 44.593(15) n Cl1 Zr1 Zr1 . 7_565 134.10(4) n Cl1 Zr1 Zr2 . . 134.65(4) n C1 Zr1 Cl1 . . 179.22(5) n C1 Zr1 Cl5 . . 95.79(4) n C1 Zr1 Cl6 . . 95.60(4) n C1 Zr1 Cl7 . . 94.64(4) n Cl4 Zr1 Cl1 . . 86.01(5) n Cl4 Zr1 Cl5 . . 169.55(5) n Cl4 Zr1 Cl6 . . 89.82(4) n Cl4 Zr1 Zr1 . 7_565 139.89(3) n Cl4 Zr1 Zr2 . . 93.54(3) n Cl6 Zr1 Cl1 . . 83.99(5) n Cl6 Zr1 Zr1 . 7_565 93.74(4) n Cl6 Zr1 Zr2 . . 50.67(4) n Cl6 Zr2 Cl3 7_565 . 82.86(6) n Cl6 Zr2 Cl6 . 7_565 89.01(8) n Cl6 Zr2 Zr1 . . 50.71(4) n Cl3 Zr2 Zr1 . 7_565 133.56(6) n C1 Zr2 Cl3 . . 178.56(8) n C1 Zr2 Cl6 . . 96.12(4) n C1 Zr2 Cl7 . 5_666 95.20(4) n C1 Zr2 Zr1 . . 45.410(16) n C2 Zr3 Cl1 . . 178.7(3) n C2 Zr3 Cl10 . . 95.6(3) n C2 Zr3 Cl11 . 8_654 94.6(3) n C2 Zr3 Cl8 . . 95.19(4) n C2 Zr3 Cl9 . . 95.32(4) n C2 Zr3 Zr3 . 8_655 44.977(15) n C2 Zr3 Zr4 . . 45.2(3) n C2 Zr3 Zr5 . 1_554 43.8(3) n C2 Zr4 Cl10 . . 96.35(4) n C2 Zr4 Cs3 . . 128.10(9) n C2 Zr4 Zr3 . 2 45.618(17) n C2 Zr5 Cl11 1_556 7 95.57(4) n C2 Zr5 Cs3 1_556 . 124.43(10) n C2 Zr5 Zr3 1_556 1_556 45.364(17) n Cl1 Zr3 Zr3 . 8_655 134.73(4) n Cl1 Zr3 Zr4 . . 133.54(4) n Cl1 Zr3 Zr5 . 1_554 137.44(4) n Cl2 Zr4 Zr3 . . 134.382(17) n Cl2 Zr5 Zr3 . 1_556 134.636(17) n Cl3 Cs1 Cl5 5_666 2_566 107.8(2) n Cl3 Cs1 Cl8 5_666 2_566 106.8(2) n Cl3 Cs2 Cl7 5_666 7_566 143.7(4) n Cl3 Cs3 Cl10 5_666 . 122.11(18) n Cl3 Cs3 Cl2 5_666 . 179.8(2) n Cl3 Cs3 Zr5 5_666 . 142.5(2) n Cl4 Cs4 Cl10 6_556 4_456 116.6(6) n Cl4 Cs4 Cl4 2 6_556 166.9(14) n Cl4 Cs4 Cl9 2 2 85.5(6) n Cl4 Cs5 Cl10 6_556 8_655 53.6(3) n Cl4 Cs5 Cl11 2 3_556 135.2(9) n Cl4 Cs5 Cl2 2 5_556 102.6(4) n Cl4 Cs5 Cl4 6_556 2 143.1(13) n Cl5 Cs1 Cl5 1_556 2_566 144.4(4) n Cl5 Cs2 Cl3 1_556 5_666 102.3(8) n Cl5 Cs2 Cl5 1_556 2_566 155.4(16) n Cl5 Cs2 Cl7 1_556 2_566 103.2(10) n Cl6 Cs3 Cl10 3_656 8_655 149.48(18) n Cl6 Cs3 Cl2 3_656 . 120.13(12) n Cl6 Cs3 Cl3 3_656 5_666 59.79(11) n Cl6 Cs3 Cl6 3_656 6_556 110.9(2) n Cl7 Cs2 Cl7 7_566 2_566 48.4(5) n Cl7 Cs3 Cl10 . . 60.09(10) n Cl7 Cs3 Cl2 . . 118.12(19) n Cl7 Cs3 Cl3 . 5_666 62.08(12) n Cl7 Cs3 Cl6 . 6_556 111.25(18) n Cl7 Cs3 Cl7 . 8_655 59.07(13) n Cl7 Zr1 Cl1 . . 85.76(5) n Cl7 Zr1 Cl4 . . 90.00(4) n Cl7 Zr1 Cl5 . . 89.33(7) n Cl7 Zr1 Cl6 . . 169.74(6) n Cl7 Zr1 Zr1 . 7_565 93.00(4) n Cl7 Zr1 Zr2 . . 139.57(4) n Cl7 Zr2 Cl3 5_666 . 85.83(6) n Cl7 Zr2 Cl6 5_666 . 168.65(6) n Cl7 Zr2 Cl7 5_666 3_656 87.64(8) n Cl7 Zr2 Zr1 5_666 . 140.61(4) n Cl10 Cs5 Cl2 6_556 5_556 54.3(3) n Cl8 Cs1 Cl5 2_566 1_556 84.94(11) n Cl8 Cs1 Cl8 2_566 1_556 146.5(4) n Cl8 Cs2 Cl3 2_566 5_666 101.1(8) n Cl8 Cs2 Cl5 2_566 1_556 87.7(3) n Cl8 Cs2 Cl7 2_566 7_566 54.9(5) n Cl8 Cs2 Cl8 2_566 1_556 157.8(16) n Cl8 Zr3 Cl1 . . 84.57(5) n Cl8 Zr3 Zr3 . 7 140.22(3) n Cl8 Zr3 Zr4 . . 94.23(5) n Cl8 Zr3 Zr5 . 1_554 93.18(5) n Cl9 Cs4 Cl10 6_556 8_655 129.3(11) n Cl9 Cs4 Cl4 6_556 2 93.6(4) n Cl9 Cs4 Cl9 6_556 2 170.1(11) n Cl9 Cs4 Zr4 6_556 . 131.7(11) n Cl9 Cs5 Cl10 2 6_556 145.1(6) n Cl9 Cs5 Cl11 2 3_556 74.4(7) n Cl9 Cs5 Cl2 2 5_556 118.3(12) n Cl9 Cs5 Cl4 2 6_556 95.7(2) n Cl2 Cs5 Cl10 5_556 8_655 152.7(4) n Cl9 Zr3 Cl1 . . 84.94(5) n Cl9 Zr3 Cl8 . . 169.49(5) n Cl9 Zr3 Zr3 . 8_655 140.28(3) n Cl9 Zr3 Zr4 . . 93.47(5) n Cl9 Zr3 Zr5 . 1_554 94.10(5) n Cl10 Cs3 Cl10 8_655 . 60.65(13) n Cl10 Cs3 Cl2 8_655 . 58.08(12) n Cl10 Cs3 Zr2 8_655 5_666 123.91(18) n Cl10 Cs3 Zr5 . . 89.56(14) n Cl10 Cs4 Cl10 8_655 6_556 117.8(3) n Cl10 Cs4 Cl4 8_655 2 122.1(3) n Cl10 Cs4 Cl9 4_456 2 110.4(10) n Cl10 Cs4 Zr4 4_456 . 149.6(2) n Cl10 Cs5 Cl10 6_556 8_655 110.3(6) n Cl10 Cs5 Cl11 6_556 5_556 105.7(8) n Cl10 Cs5 Cl4 4_456 6_556 119.1(5) n Cl10 Zr3 Cl1 . . 83.13(5) n Cl10 Zr3 Cl8 . . 90.00(7) n Cl10 Zr3 Cl9 . . 89.41(7) n Cl10 Zr3 Zr3 . 8_655 93.17(4) n Cl10 Zr3 Zr4 . . 50.41(4) n Cl10 Zr3 Zr5 . 1_554 139.43(4) n Cl10 Zr4 Cl10 . 2 167.30(9) n Cl10 Zr4 Cl2 . . 83.65(4) n Cl10 Zr4 Zr3 . 2 141.97(5) n Cl11 Cs3 Cl10 8_655 8_655 118.6(2) n Cl11 Cs3 Cl11 8_655 . 66.36(14) n Cl11 Cs3 Cl2 8_655 . 60.57(12) n Cl11 Cs3 Cl3 8_655 5_666 119.24(19) n Cl11 Cs3 Cl6 8_655 6_556 121.2(2) n Cl11 Cs3 Cl7 8_655 . 117.21(4) n Cl11 Cs3 Zr2 8_655 5_666 102.76(8) n Cl11 Cs3 Zr5 8_655 . 36.75(8) n Cl11 Cs5 Cl10 5_556 8_655 133.4(6) n Cl11 Cs5 Cl11 5_556 3_556 53.5(6) n Cl11 Cs5 Cl2 5_556 5_556 51.5(5) n Cl11 Zr3 Cl1 8_654 . 86.64(5) n Cl11 Zr3 Cl10 8_654 . 169.76(5) n Cl11 Zr3 Cl8 8_654 . 89.30(7) n Cl11 Zr3 Cl9 8_654 . 89.42(8) n Cl11 Zr3 Zr3 8_654 7 93.46(4) n Cl11 Zr3 Zr5 8_654 1_554 50.81(4) n Cl11 Zr5 Cl11 7 8_655 168.85(9) n Cl11 Zr5 Cl2 7 . 84.43(4) n Cl11 Zr5 Cs3 7 . 121.32(7) n Zr1 Cl4 Zr1 3_656 . 80.21(7) n Zr1 Cl5 Cs1 7_565 1_554 117.57(15) n Zr1 Cl5 Zr1 7_565 . 78.88(7) n Zr1 Zr1 Zr1 7_565 3_656 90.0 n Zr1 Zr1 Zr2 7_565 5_666 60.097(12) n Zr1 Zr2 Zr1 . 7_565 60.20(2) n Zr2 C1 Zr1 . 3_656 90.34(2) n Zr2 Cl6 Zr1 . . 78.62(5) n Zr2 Cl7 Zr1 5_666 . 79.81(4) n Zr2 Zr1 Zr1 . 7_565 59.899(12) n Zr2 Zr1 Zr1 . 3_656 60.02(2) n Zr2 Zr1 Zr2 . 5_666 89.52(2) n Zr3 C2 Zr3 2 . 178.3(5) n Zr3 Cl11 Zr5 8_656 . 78.98(5) n Zr3 Cl8 Zr3 8_655 . 79.53(7) n Zr3 Cl9 Zr3 7 . 79.43(6) n Zr3 Zr3 Zr3 7 8_655 90.0 n Zr3 Zr4 Zr3 2 7 60.75(3) n Zr3 Zr5 Zr3 1_556 7_556 60.39(3) n Zr4 C2 Zr3 . 2 89.2(3) n Zr4 Cl10 Zr3 . . 78.85(5) n Zr4 Zr3 Zr3 . 7 59.662(13) n Zr4 Zr3 Zr5 . 1_554 89.02(2) n Zr5 C2 Zr3 1_554 2 90.8(3) n Zr5 Zr3 Zr3 1_554 7 59.807(13) n