#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305018.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_4305018
loop_
_publ_author_name
'Prabhuodeyara M. Gurubasavaraj'
'Herbert W. Roesky'
'Bijan Nekoueishahraki'
'Aritra Pal'
'Regine Herbst-Irmer'
_publ_section_title
;
From Unstable to Stable: Half-Metallocene Catalysts for Olefin
Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5324
_journal_page_last               5331
_journal_paper_doi               10.1021/ic800198e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H65 Al N2 O Zr'
_chemical_formula_weight         732.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.232(2)
_cell_length_b                   19.009(2)
_cell_length_c                   17.498(2)
_cell_measurement_reflns_used    7310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.560
_cell_measurement_theta_min      3.449
_cell_volume                     4035.1(9)
_computing_cell_refinement       'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35043
_diffrn_reflns_theta_full        59.39
_diffrn_reflns_theta_max         59.39
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0291
_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/[σ²(Fo²)+(0.0340P)²+2.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5161
_reflns_number_total             5798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800198e-file002_3.cif
_cod_data_source_block           rh4
_cod_database_code               4305018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zr1 Zr 0.453122(14) 0.245650(9) 0.360312(10) 0.02006(9) Uani 1 1 d . . .
Al1 Al 0.25170(5) 0.24650(3) 0.49090(4) 0.01590(15) Uani 1 1 d . . .
N1 N 0.16053(14) 0.16457(8) 0.48172(9) 0.0171(4) Uani 1 1 d . . .
N2 N 0.13361(13) 0.31372(8) 0.48455(9) 0.0176(4) Uani 1 1 d . . .
O1 O 0.32564(13) 0.25427(7) 0.41325(9) 0.0207(3) Uani 1 1 d . . .
C1 C 0.06270(17) 0.16597(11) 0.50942(12) 0.0198(5) Uani 1 1 d . . .
C2 C 0.00352(18) 0.09810(11) 0.52164(14) 0.0279(5) Uani 1 1 d . . .
H2A H -0.0007 0.0694 0.4748 0.042 Uiso 1 1 calc R . .
H2B H -0.0711 0.1085 0.5332 0.042 Uiso 1 1 calc R . .
H2C H 0.0440 0.0723 0.5648 0.042 Uiso 1 1 calc R . .
C3 C 0.01063(18) 0.22796(12) 0.52666(12) 0.0215(5) Uani 1 1 d . . .
H3A H -0.056(2) 0.2208(12) 0.5448(13) 0.026 Uiso 1 1 d . . .
C4 C 0.03760(17) 0.29711(11) 0.50809(11) 0.0203(5) Uani 1 1 d . . .
C5 C -0.04973(18) 0.35168(11) 0.51478(13) 0.0258(5) Uani 1 1 d . . .
H5A H -0.0279 0.3962 0.4929 0.039 Uiso 1 1 calc R . .
H5B H -0.0584 0.3585 0.5692 0.039 Uiso 1 1 calc R . .
H5C H -0.1198 0.3359 0.4866 0.039 Uiso 1 1 calc R . .
C6 C 0.19723(16) 0.09765(10) 0.45426(12) 0.0189(5) Uani 1 1 d . . .
C7 C 0.25585(17) 0.05007(11) 0.50575(13) 0.0222(5) Uani 1 1 d . . .
C8 C 0.28428(19) -0.01512(11) 0.47768(14) 0.0291(5) Uani 1 1 d . . .
H8A H 0.3233 -0.0479 0.5120 0.035 Uiso 1 1 calc R . .
C9 C 0.25721(19) -0.03302(12) 0.40189(14) 0.0323(6) Uani 1 1 d . . .
H9A H 0.2752 -0.0783 0.3843 0.039 Uiso 1 1 calc R . .
C10 C 0.20365(19) 0.01497(12) 0.35103(14) 0.0301(6) Uani 1 1 d . . .
H10A H 0.1873 0.0026 0.2982 0.036 Uiso 1 1 calc R . .
C11 C 0.17286(17) 0.08142(11) 0.37535(12) 0.0235(5) Uani 1 1 d . . .
C12 C 0.15605(17) 0.38460(11) 0.46012(13) 0.0228(5) Uani 1 1 d . . .
C13 C 0.14980(18) 0.39758(11) 0.38062(13) 0.0268(5) Uani 1 1 d . . .
C14 C 0.1806(2) 0.46426(13) 0.35713(16) 0.0394(7) Uani 1 1 d . . .
H14A H 0.1764 0.4746 0.3037 0.047 Uiso 1 1 calc R . .
C15 C 0.2171(2) 0.51554(13) 0.41083(19) 0.0454(7) Uani 1 1 d . . .
H15A H 0.2399 0.5601 0.3940 0.054 Uiso 1 1 calc R . .
C16 C 0.2206(2) 0.50219(12) 0.48771(18) 0.0394(7) Uani 1 1 d . . .
H16A H 0.2445 0.5382 0.5236 0.047 Uiso 1 1 calc R . .
C17 C 0.18997(18) 0.43705(11) 0.51499(14) 0.0286(5) Uani 1 1 d . . .
C18 C 0.3407(2) 0.25401(11) 0.59185(13) 0.0249(5) Uani 1 1 d . . .
H18A H 0.3966 0.2168 0.5971 0.037 Uiso 1 1 calc R . .
H18B H 0.2930 0.2489 0.6324 0.037 Uiso 1 1 calc R . .
H18C H 0.3769 0.3001 0.5965 0.037 Uiso 1 1 calc R . .
C19 C 0.3983(2) 0.24212(15) 0.23136(15) 0.0440(7) Uani 1 1 d . . .
H19A H 0.3220 0.2252 0.2218 0.066 Uiso 1 1 calc R . .
H19B H 0.4463 0.2102 0.2070 0.066 Uiso 1 1 calc R . .
H19C H 0.4027 0.2894 0.2097 0.066 Uiso 1 1 calc R . .
C20 C 0.5014(2) 0.13250(12) 0.38168(17) 0.0402(6) Uani 1 1 d . . .
H20A H 0.4358 0.1026 0.3716 0.060 Uiso 1 1 calc R . .
H20B H 0.5342 0.1267 0.4354 0.060 Uiso 1 1 calc R . .
H20C H 0.5551 0.1189 0.3474 0.060 Uiso 1 1 calc R . .
C21 C 0.54762(19) 0.34962(12) 0.42719(17) 0.0368(6) Uani 1 1 d . . .
C22 C 0.5480(2) 0.36127(13) 0.34735(17) 0.0405(7) Uani 1 1 d . . .
C23 C 0.61948(19) 0.31180(13) 0.31980(14) 0.0340(6) Uani 1 1 d . . .
C24 C 0.66180(18) 0.26825(12) 0.38218(13) 0.0248(5) Uani 1 1 d . . .
C25 C 0.61704(18) 0.29154(12) 0.44870(13) 0.0276(5) Uani 1 1 d . . .
C70 C 0.29282(19) 0.06747(11) 0.58943(13) 0.0279(5) Uani 1 1 d . . .
H70A H 0.2638 0.1152 0.6001 0.033 Uiso 1 1 calc R . .
C71 C 0.2491(2) 0.01503(13) 0.64495(15) 0.0417(6) Uani 1 1 d . . .
H71A H 0.1684 0.0139 0.6355 0.063 Uiso 1 1 calc R . .
H71B H 0.2726 0.0297 0.6982 0.063 Uiso 1 1 calc R . .
H71C H 0.2783 -0.0319 0.6366 0.063 Uiso 1 1 calc R . .
C72 C 0.4192(2) 0.07042(13) 0.60385(15) 0.0396(6) Uani 1 1 d . . .
H72A H 0.4461 0.1044 0.5685 0.059 Uiso 1 1 calc R . .
H72B H 0.4494 0.0238 0.5951 0.059 Uiso 1 1 calc R . .
H72C H 0.4427 0.0849 0.6572 0.059 Uiso 1 1 calc R . .
C110 C 0.1147(2) 0.13341(12) 0.31839(13) 0.0324(6) Uani 1 1 d . . .
H11A H 0.1397 0.1816 0.3355 0.039 Uiso 1 1 calc R . .
C111 C 0.1431(2) 0.12292(16) 0.23625(14) 0.0482(7) Uani 1 1 d . . .
H11B H 0.2232 0.1185 0.2376 0.072 Uiso 1 1 calc R . .
H11C H 0.1170 0.1635 0.2045 0.072 Uiso 1 1 calc R . .
H11D H 0.1073 0.0801 0.2142 0.072 Uiso 1 1 calc R . .
C112 C -0.0098(2) 0.13082(15) 0.31700(15) 0.0441(7) Uani 1 1 d . . .
H11E H -0.0291 0.1440 0.3678 0.066 Uiso 1 1 calc R . .
H11F H -0.0362 0.0830 0.3042 0.066 Uiso 1 1 calc R . .
H11G H -0.0445 0.1637 0.2781 0.066 Uiso 1 1 calc R . .
C130 C 0.1072(2) 0.34170(12) 0.32263(13) 0.0311(6) Uani 1 1 d . . .
H13A H 0.1325 0.2951 0.3448 0.037 Uiso 1 1 calc R . .
C131 C 0.1517(2) 0.34914(18) 0.24521(15) 0.0505(8) Uani 1 1 d . . .
H13B H 0.2324 0.3504 0.2538 0.076 Uiso 1 1 calc R . .
H13C H 0.1238 0.3928 0.2200 0.076 Uiso 1 1 calc R . .
H13D H 0.1274 0.3090 0.2122 0.076 Uiso 1 1 calc R . .
C132 C -0.0189(2) 0.34023(13) 0.30966(14) 0.0359(6) Uani 1 1 d . . .
H13E H -0.0469 0.3291 0.3583 0.054 Uiso 1 1 calc R . .
H13F H -0.0438 0.3043 0.2712 0.054 Uiso 1 1 calc R . .
H13G H -0.0467 0.3864 0.2912 0.054 Uiso 1 1 calc R . .
C170 C 0.1918(2) 0.42650(13) 0.60101(14) 0.0355(6) Uani 1 1 d . . .
H17A H 0.1729 0.3763 0.6105 0.043 Uiso 1 1 calc R . .
C171 C 0.3053(2) 0.44248(16) 0.64559(19) 0.0572(9) Uani 1 1 d . . .
H17B H 0.3616 0.4149 0.6240 0.086 Uiso 1 1 calc R . .
H17C H 0.3052 0.4301 0.6999 0.086 Uiso 1 1 calc R . .
H17D H 0.3215 0.4927 0.6413 0.086 Uiso 1 1 calc R . .
C172 C 0.1062(2) 0.47399(14) 0.63285(16) 0.0460(7) Uani 1 1 d . . .
H17E H 0.0346 0.4686 0.6012 0.069 Uiso 1 1 calc R . .
H17F H 0.1300 0.5232 0.6315 0.069 Uiso 1 1 calc R . .
H17G H 0.0996 0.4605 0.6861 0.069 Uiso 1 1 calc R . .
C210 C 0.4885(2) 0.39384(16) 0.4804(2) 0.0669(11) Uani 1 1 d . . .
H21A H 0.5238 0.4401 0.4868 0.100 Uiso 1 1 calc R . .
H21B H 0.4921 0.3706 0.5306 0.100 Uiso 1 1 calc R . .
H21C H 0.4113 0.3996 0.4583 0.100 Uiso 1 1 calc R . .
C220 C 0.4839(3) 0.41798(17) 0.3000(3) 0.0811(13) Uani 1 1 d . . .
H22A H 0.5332 0.4572 0.2921 0.122 Uiso 1 1 calc R . .
H22B H 0.4239 0.4349 0.3273 0.122 Uiso 1 1 calc R . .
H22C H 0.4531 0.3986 0.2499 0.122 Uiso 1 1 calc R . .
C230 C 0.6516(2) 0.3075(2) 0.23926(17) 0.0622(9) Uani 1 1 d . . .
H23A H 0.7212 0.3327 0.2375 0.093 Uiso 1 1 calc R . .
H23B H 0.5938 0.3289 0.2027 0.093 Uiso 1 1 calc R . .
H23C H 0.6608 0.2581 0.2254 0.093 Uiso 1 1 calc R . .
C240 C 0.74601(19) 0.21131(14) 0.37961(17) 0.0411(6) Uani 1 1 d . . .
H24A H 0.8201 0.2317 0.3890 0.062 Uiso 1 1 calc R . .
H24B H 0.7358 0.1888 0.3288 0.062 Uiso 1 1 calc R . .
H24C H 0.7373 0.1761 0.4193 0.062 Uiso 1 1 calc R . .
C250 C 0.6441(2) 0.26093(16) 0.52818(16) 0.0478(7) Uani 1 1 d . . .
H25A H 0.7047 0.2876 0.5567 0.072 Uiso 1 1 calc R . .
H25B H 0.6662 0.2117 0.5242 0.072 Uiso 1 1 calc R . .
H25C H 0.5790 0.2636 0.5554 0.072 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
O1 Zr1 C20 102.32(8) . . ?
O1 Zr1 C19 109.08(9) . . ?
C20 Zr1 C19 100.07(11) . . ?
O1 Zr1 C21 93.56(7) . . ?
C20 Zr1 C21 125.57(9) . . ?
C19 Zr1 C21 123.22(10) . . ?
O1 Zr1 C22 112.48(7) . . ?
C20 Zr1 C22 137.58(9) . . ?
C19 Zr1 C22 90.99(10) . . ?
C21 Zr1 C22 32.80(9) . . ?
O1 Zr1 C25 107.77(7) . . ?
C20 Zr1 C25 93.30(9) . . ?
C19 Zr1 C25 136.80(9) . . ?
C21 Zr1 C25 32.66(8) . . ?
C22 Zr1 C25 54.04(8) . . ?
O1 Zr1 C23 144.36(7) . . ?
C20 Zr1 C23 108.29(9) . . ?
C19 Zr1 C23 83.34(9) . . ?
C21 Zr1 C23 53.67(8) . . ?
C22 Zr1 C23 32.23(8) . . ?
C25 Zr1 C23 53.48(8) . . ?
O1 Zr1 C24 140.08(7) . . ?
C20 Zr1 C24 84.29(8) . . ?
C19 Zr1 C24 108.33(9) . . ?
C21 Zr1 C24 53.67(7) . . ?
C22 Zr1 C24 53.47(7) . . ?
C25 Zr1 C24 32.33(7) . . ?
C23 Zr1 C24 31.97(7) . . ?
O1 Al1 N1 111.19(7) . . ?
O1 Al1 N2 111.23(7) . . ?
N1 Al1 N2 96.36(7) . . ?
O1 Al1 C18 114.57(10) . . ?
N1 Al1 C18 112.73(8) . . ?
N2 Al1 C18 109.31(9) . . ?
C1 N1 C6 117.58(16) . . ?
C1 N1 Al1 119.30(13) . . ?
C6 N1 Al1 122.71(13) . . ?
C4 N2 C12 121.28(17) . . ?
C4 N2 Al1 120.72(14) . . ?
C12 N2 Al1 117.75(13) . . ?
Al1 O1 Zr1 155.37(10) . . ?
N1 C1 C3 123.18(19) . . ?
N1 C1 C2 119.90(18) . . ?
C3 C1 C2 116.91(19) . . ?
C1 C3 C4 128.0(2) . . ?
N2 C4 C3 122.45(19) . . ?
N2 C4 C5 121.59(19) . . ?
C3 C4 C5 115.94(19) . . ?
C7 C6 C11 120.88(19) . . ?
C7 C6 N1 120.37(18) . . ?
C11 C6 N1 118.75(18) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C70 118.59(19) . . ?
C6 C7 C70 122.95(18) . . ?
C9 C8 C7 121.5(2) . . ?
C8 C9 C10 119.8(2) . . ?
C9 C10 C11 121.6(2) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C110 120.7(2) . . ?
C6 C11 C110 121.63(19) . . ?
C13 C12 C17 121.6(2) . . ?
C13 C12 N2 117.81(19) . . ?
C17 C12 N2 120.45(19) . . ?
C14 C13 C12 117.9(2) . . ?
C14 C13 C130 121.4(2) . . ?
C12 C13 C130 120.68(19) . . ?
C15 C14 C13 120.9(2) . . ?
C16 C15 C14 120.2(2) . . ?
C15 C16 C17 121.8(2) . . ?
C16 C17 C12 117.6(2) . . ?
C16 C17 C170 119.1(2) . . ?
C12 C17 C170 123.3(2) . . ?
C25 C21 C22 107.9(2) . . ?
C25 C21 C210 126.2(3) . . ?
C22 C21 C210 125.8(3) . . ?
C25 C21 Zr1 74.55(13) . . ?
C22 C21 Zr1 73.84(14) . . ?
C210 C21 Zr1 120.02(16) . . ?
C23 C22 C21 108.3(2) . . ?
C23 C22 C220 125.9(3) . . ?
C21 C22 C220 125.8(3) . . ?
C23 C22 Zr1 76.18(14) . . ?
C21 C22 Zr1 73.36(13) . . ?
C220 C22 Zr1 117.36(18) . . ?
C22 C23 C24 107.9(2) . . ?
C22 C23 C230 126.9(2) . . ?
C24 C23 C230 125.0(2) . . ?
C22 C23 Zr1 71.59(13) . . ?
C24 C23 Zr1 74.03(13) . . ?
C230 C23 Zr1 122.71(18) . . ?
C23 C24 C25 108.0(2) . . ?
C23 C24 C240 125.8(2) . . ?
C25 C24 C240 126.1(2) . . ?
C23 C24 Zr1 74.00(13) . . ?
C25 C24 Zr1 72.18(12) . . ?
C240 C24 Zr1 123.26(16) . . ?
C21 C25 C24 107.9(2) . . ?
C21 C25 C250 127.0(2) . . ?
C24 C25 C250 125.1(2) . . ?
C21 C25 Zr1 72.79(13) . . ?
C24 C25 Zr1 75.49(13) . . ?
C250 C25 Zr1 119.73(16) . . ?
C7 C70 C72 109.69(19) . . ?
C7 C70 C71 112.67(19) . . ?
C72 C70 C71 110.2(2) . . ?
C11 C110 C112 112.0(2) . . ?
C11 C110 C111 112.8(2) . . ?
C112 C110 C111 109.1(2) . . ?
C13 C130 C132 111.49(19) . . ?
C13 C130 C131 113.4(2) . . ?
C132 C130 C131 109.7(2) . . ?
C17 C170 C171 112.1(2) . . ?
C17 C170 C172 111.0(2) . . ?
C171 C170 C172 108.2(2) . . ?
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 O1 1.9200(15) . ?
Zr1 C20 2.249(2) . ?
Zr1 C19 2.271(3) . ?
Zr1 C21 2.503(2) . ?
Zr1 C22 2.509(2) . ?
Zr1 C25 2.526(2) . ?
Zr1 C23 2.568(2) . ?
Zr1 C24 2.568(2) . ?
Al1 O1 1.7322(16) . ?
Al1 N1 1.9103(17) . ?
Al1 N2 1.9211(17) . ?
Al1 C18 1.958(2) . ?
N1 C1 1.348(3) . ?
N1 C6 1.451(3) . ?
N2 C4 1.331(3) . ?
N2 C12 1.450(3) . ?
C1 C3 1.391(3) . ?
C1 C2 1.508(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.504(3) . ?
C6 C7 1.407(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.393(3) . ?
C7 C70 1.513(3) . ?
C8 C9 1.368(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.400(3) . ?
C11 C110 1.515(3) . ?
C12 C13 1.405(3) . ?
C12 C17 1.409(3) . ?
C13 C14 1.399(3) . ?
C13 C130 1.515(3) . ?
C14 C15 1.388(4) . ?
C15 C16 1.364(4) . ?
C16 C17 1.395(3) . ?
C17 C170 1.516(3) . ?
C21 C25 1.414(3) . ?
C21 C22 1.415(4) . ?
C21 C210 1.506(4) . ?
C22 C23 1.410(4) . ?
C22 C220 1.516(4) . ?
C23 C24 1.414(3) . ?
C23 C230 1.513(4) . ?
C24 C25 1.419(3) . ?
C24 C240 1.499(3) . ?
C25 C250 1.505(4) . ?
C70 C72 1.535(3) . ?
C70 C71 1.535(3) . ?
C110 C112 1.521(4) . ?
C110 C111 1.534(4) . ?
C130 C132 1.530(3) . ?
C130 C131 1.530(3) . ?
C170 C171 1.533(4) . ?
C170 C172 1.539(3) . ?
