#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:08:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178596 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/07/4070730.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_4070730
loop_
_publ_author_name
'Yang, Ying'
'Schulz, Thomas'
'John, Michael'
'Yang, Zhi'
'Jiménez-Pérez, Victor Manuel'
'Roesky, Herbert W.'
'Gurubasavaraj, Prabhuodeyara M.'
'Stalke, Dietmar'
'Ye, Hongqi'
_publ_contact_author
'Prof. Dr. Dietmar Stalke, Prof. Dr. H. W. Roesky'
_publ_section_title
;
 Organoaluminum Hydroxides Supported by β-Diketiminato Ligands:
 Synthesis, Structural Characterization, and Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              769
_journal_paper_doi               10.1021/om700969g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C49 H66 Al N2 O Zr'
_chemical_formula_weight         817.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.4042(15)
_cell_length_b                   12.8409(5)
_cell_length_c                   19.3062(8)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.72
_cell_volume                     8995.4(6)
_computing_cell_refinement       'SAINT V7.23A'
_computing_data_collection       'APEX2 v2.1.0'
_computing_data_reduction        'SAINT V7.23A'
_computing_molecular_graphics    'XP in SHELXTL ver. 6.12'
_computing_publication_material  'XP in SHELXTL ver. 6.12'
_computing_structure_refinement  'SHELXL in SHELXTL ver. 6.12'
_computing_structure_solution    'SHELXS in SHELXTL ver. 6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95350
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.861312
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+12.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                8669
_reflns_number_total             9178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700969g-file002.cif
_cod_data_source_block           L2AlPh(O)ZrMeCp2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4070730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.651801(3) 0.707743(10) 0.823302(6) 0.01406(5) Uani 1 1 d . A .
Al2 Al 0.628242(10) 0.74147(3) 0.63379(2) 0.01241(8) Uani 1 1 d . . .
O1 O 0.64151(3) 0.69700(7) 0.72011(5) 0.01569(19) Uani 1 1 d . A .
N1 N 0.58773(3) 0.66610(9) 0.57600(6) 0.0154(2) Uani 1 1 d . A .
N2 N 0.66197(3) 0.71162(8) 0.57630(6) 0.0134(2) Uani 1 1 d . A .
C1 C 0.67651(4) 0.70278(11) 0.45830(8) 0.0194(3) Uani 1 1 d . A .
H1A H 0.6788 0.7752 0.4439 0.029 Uiso 1 1 calc R . .
H1B H 0.6672 0.6599 0.4157 0.029 Uiso 1 1 calc R . .
H1C H 0.7007 0.6768 0.4842 0.029 Uiso 1 1 calc R . .
C2 C 0.65013(4) 0.69726(10) 0.50603(7) 0.0151(3) Uani 1 1 d . . .
C3 C 0.61313(4) 0.67683(11) 0.47283(7) 0.0182(3) Uani 1 1 d . A .
H3 H 0.6066 0.6787 0.4221 0.022 Uiso 1 1 calc R . .
C4 C 0.58466(4) 0.65402(11) 0.50599(7) 0.0181(3) Uani 1 1 d . . .
C5 C 0.54961(4) 0.61070(14) 0.45849(8) 0.0277(3) Uani 1 1 d . A .
H5A H 0.5428 0.5463 0.4794 0.041 Uiso 1 1 calc R . .
H5B H 0.5535 0.5959 0.4111 0.041 Uiso 1 1 calc R . .
H5C H 0.5297 0.6618 0.4542 0.041 Uiso 1 1 calc R . .
C10 C 0.55756(4) 0.63077(11) 0.60523(7) 0.0176(3) Uani 1 1 d . . .
C11 C 0.52647(4) 0.69446(12) 0.60034(8) 0.0206(3) Uani 1 1 d . A .
C12 C 0.49805(4) 0.65747(13) 0.62927(8) 0.0237(3) Uani 1 1 d . . .
H12 H 0.4769 0.6997 0.6270 0.028 Uiso 1 1 calc R A .
C13 C 0.50014(4) 0.56100(13) 0.66093(8) 0.0242(3) Uani 1 1 d . A .
H13 H 0.4804 0.5368 0.6797 0.029 Uiso 1 1 calc R . .
C14 C 0.53092(4) 0.49907(12) 0.66552(8) 0.0221(3) Uani 1 1 d . . .
H14 H 0.5319 0.4324 0.6872 0.027 Uiso 1 1 calc R A .
C15 C 0.56051(4) 0.53256(11) 0.63890(7) 0.0187(3) Uani 1 1 d . A .
C20 C 0.70117(4) 0.70945(10) 0.60916(7) 0.0145(3) Uani 1 1 d . . .
C21 C 0.71661(4) 0.61361(11) 0.63642(7) 0.0165(3) Uani 1 1 d . A .
C22 C 0.75392(4) 0.61139(12) 0.67220(8) 0.0198(3) Uani 1 1 d . . .
H22 H 0.7649 0.5474 0.6910 0.024 Uiso 1 1 calc R A .
C23 C 0.77514(4) 0.70108(12) 0.68060(8) 0.0211(3) Uani 1 1 d . A .
H23 H 0.8003 0.6987 0.7061 0.025 Uiso 1 1 calc R . .
C24 C 0.75964(4) 0.79414(11) 0.65175(8) 0.0189(3) Uani 1 1 d . . .
H24 H 0.7745 0.8550 0.6570 0.023 Uiso 1 1 calc R A .
C25 C 0.72254(4) 0.80053(11) 0.61504(7) 0.0160(3) Uani 1 1 d . A .
C30 C 0.61813(4) 0.89263(11) 0.62666(8) 0.0187(3) Uani 1 1 d . A .
C31 C 0.60730(4) 0.93904(12) 0.55881(9) 0.0249(3) Uani 1 1 d . . .
H31 H 0.6048 0.8963 0.5178 0.030 Uiso 1 1 calc R A .
C32 C 0.60010(5) 1.04475(14) 0.54935(11) 0.0367(4) Uani 1 1 d . A .
H32 H 0.5925 1.0730 0.5026 0.044 Uiso 1 1 calc R . .
C33 C 0.60397(5) 1.10866(14) 0.60802(12) 0.0432(5) Uani 1 1 d . . .
H33 H 0.5992 1.1812 0.6019 0.052 Uiso 1 1 calc R A .
C34 C 0.61481(5) 1.06696(14) 0.67575(11) 0.0398(4) Uani 1 1 d . A .
H34 H 0.6176 1.1108 0.7164 0.048 Uiso 1 1 calc R . .
C35 C 0.62162(4) 0.96034(12) 0.68453(9) 0.0272(3) Uani 1 1 d . . .
H35 H 0.6289 0.9328 0.7315 0.033 Uiso 1 1 calc R A .
C40 C 0.72048(4) 0.73713(14) 0.83157(9) 0.0281(3) Uani 1 1 d . . .
H40 H 0.7323 0.6923 0.8048 0.034 Uiso 1 1 calc R A .
C41 C 0.71800(4) 0.72101(13) 0.90243(9) 0.0279(3) Uani 1 1 d . A .
H41 H 0.7280 0.6636 0.9319 0.034 Uiso 1 1 calc R . .
C42 C 0.69843(5) 0.80368(13) 0.92192(8) 0.0277(3) Uani 1 1 d . . .
H42 H 0.6929 0.8129 0.9670 0.033 Uiso 1 1 calc R A .
C43 C 0.68816(4) 0.87162(13) 0.86258(9) 0.0289(3) Uani 1 1 d . A .
H43 H 0.6741 0.9337 0.8603 0.035 Uiso 1 1 calc R . .
C44 C 0.70268(4) 0.83015(13) 0.80753(8) 0.0277(3) Uani 1 1 d . A .
H44 H 0.7006 0.8605 0.7619 0.033 Uiso 1 1 calc R . .
C50 C 0.6088(4) 0.8068(9) 0.8842(6) 0.041(3) Uani 0.560(19) 1 d PD A 1
H50 H 0.6171 0.8719 0.9055 0.049 Uiso 0.560(19) 1 calc PR A 1
C51 C 0.6144(5) 0.7113(11) 0.9182(7) 0.046(4) Uani 0.560(19) 1 d PD A 1
H51 H 0.6272 0.6988 0.9664 0.055 Uiso 0.560(19) 1 calc PR A 1
C52 C 0.5980(4) 0.6379(9) 0.8687(7) 0.040(3) Uani 0.560(19) 1 d PD A 1
H52 H 0.5976 0.5651 0.8773 0.048 Uiso 0.560(19) 1 calc PR A 1
C53 C 0.5821(2) 0.6863(8) 0.8042(5) 0.0281(18) Uani 0.560(19) 1 d PD A 1
H53 H 0.5689 0.6532 0.7616 0.034 Uiso 0.560(19) 1 calc PR A 1
C54 C 0.5891(4) 0.7924(6) 0.8136(7) 0.0337(19) Uani 0.560(19) 1 d PD A 1
H54 H 0.5818 0.8452 0.7786 0.040 Uiso 0.560(19) 1 calc PR A 1
C70 C 0.5845(4) 0.7541(19) 0.8027(6) 0.053(4) Uani 0.440(19) 1 d PDU A 2
H70 H 0.5728 0.7838 0.7579 0.064 Uiso 0.440(19) 1 calc PR A 2
C71 C 0.5867(4) 0.6482(16) 0.8187(9) 0.049(4) Uani 0.440(19) 1 d PDU A 2
H71 H 0.5772 0.5935 0.7862 0.059 Uiso 0.440(19) 1 calc PR A 2
C72 C 0.6023(6) 0.8089(10) 0.8631(10) 0.040(3) Uani 0.440(19) 1 d PDU A 2
H72 H 0.6057 0.8822 0.8670 0.049 Uiso 0.440(19) 1 calc PR A 2
C73 C 0.6050(5) 0.6358(11) 0.8899(10) 0.035(3) Uani 0.440(19) 1 d PDU A 2
H73 H 0.6101 0.5720 0.9153 0.042 Uiso 0.440(19) 1 calc PR A 2
C74 C 0.6142(6) 0.7356(11) 0.9168(8) 0.024(2) Uani 0.440(19) 1 d PDU A 2
H74 H 0.6268 0.7513 0.9646 0.029 Uiso 0.440(19) 1 calc PR A 2
C61 C 0.5374(2) 0.1594(9) 0.7862(4) 0.108(3) Uani 0.50 1 d PDU . 1
H61A H 0.5519 0.1667 0.7499 0.130 Uiso 0.50 1 calc PR . 1
H61B H 0.5351 0.2296 0.8059 0.130 Uiso 0.50 1 calc PR . 1
C640 C 0.4427(5) 0.0957(15) 0.6582(10) 0.236(10) Uani 0.50 1 d PDU . 1
H64A H 0.4167 0.1159 0.6466 0.354 Uiso 0.50 1 calc PR . 1
H64B H 0.4450 0.0227 0.6735 0.354 Uiso 0.50 1 calc PR . 1
H64C H 0.4525 0.1042 0.6159 0.354 Uiso 0.50 1 calc PR . 1
C63 C 0.4827(3) 0.1709(8) 0.6869(5) 0.137(3) Uani 0.50 1 d PDU . 2
H63A H 0.5010 0.1806 0.6581 0.164 Uiso 0.50 1 calc PR . 2
H63B H 0.4748 0.2410 0.6985 0.164 Uiso 0.50 1 calc PR . 2
C64 C 0.4495(2) 0.1157(6) 0.6411(4) 0.093(2) Uani 0.50 1 d PDU . 2
H64D H 0.4577 0.0435 0.6360 0.111 Uiso 0.50 1 calc PR . 2
H64E H 0.4456 0.1477 0.5932 0.111 Uiso 0.50 1 calc PR . 2
C62 C 0.5000 0.1224(6) 0.7500 0.148(3) Uani 1 2 d SDU . .
H62A H 0.4945 0.0752 0.7866 0.177 Uiso 0.50 1 calc PR . 1
H62B H 0.5055 0.0752 0.7134 0.177 Uiso 0.50 1 calc PR . 1
C65 C 0.4115(3) 0.1058(7) 0.6549(5) 0.128(3) Uani 0.50 1 d PDU . .
H65A H 0.4123 0.0554 0.6934 0.192 Uiso 0.50 1 calc PR . 2
H65B H 0.3941 0.0818 0.6114 0.192 Uiso 0.50 1 calc PR . 2
H65C H 0.4036 0.1737 0.6689 0.192 Uiso 0.50 1 calc PR . 2
C100 C 0.66830(5) 0.53921(12) 0.85297(8) 0.0250(3) Uani 1 1 d . A .
H10A H 0.6496 0.4921 0.8253 0.037 Uiso 1 1 calc R . .
H10B H 0.6703 0.5286 0.9040 0.037 Uiso 1 1 calc R . .
H10C H 0.6921 0.5245 0.8423 0.037 Uiso 1 1 calc R . .
C110 C 0.52216(4) 0.80137(13) 0.56568(9) 0.0264(3) Uani 1 1 d . . .
H110 H 0.5435 0.8131 0.5438 0.032 Uiso 1 1 calc R A .
C111 C 0.48637(5) 0.80931(17) 0.50608(11) 0.0410(5) Uani 1 1 d . A .
H11A H 0.4860 0.7542 0.4708 0.062 Uiso 1 1 calc R . .
H11B H 0.4853 0.8774 0.4828 0.062 Uiso 1 1 calc R . .
H11C H 0.4651 0.8013 0.5268 0.062 Uiso 1 1 calc R . .
C112 C 0.52261(5) 0.88674(14) 0.62106(11) 0.0364(4) Uani 1 1 d . A .
H11D H 0.5021 0.8758 0.6438 0.055 Uiso 1 1 calc R . .
H11E H 0.5200 0.9549 0.5975 0.055 Uiso 1 1 calc R . .
H11F H 0.5460 0.8842 0.6574 0.055 Uiso 1 1 calc R . .
C150 C 0.59501(4) 0.46543(11) 0.64751(8) 0.0210(3) Uani 1 1 d . . .
H150 H 0.6168 0.5124 0.6628 0.025 Uiso 1 1 calc R A .
C151 C 0.59767(5) 0.41354(12) 0.57744(9) 0.0275(3) Uani 1 1 d . A .
H15A H 0.5754 0.3724 0.5584 0.041 Uiso 1 1 calc R . .
H15B H 0.6193 0.3678 0.5863 0.041 Uiso 1 1 calc R . .
H15C H 0.6001 0.4672 0.5428 0.041 Uiso 1 1 calc R . .
C152 C 0.59808(5) 0.38112(12) 0.70487(9) 0.0275(3) Uani 1 1 d . A .
H15D H 0.5951 0.4129 0.7493 0.041 Uiso 1 1 calc R . .
H15E H 0.6223 0.3477 0.7133 0.041 Uiso 1 1 calc R . .
H15F H 0.5788 0.3289 0.6887 0.041 Uiso 1 1 calc R . .
C210 C 0.69452(4) 0.51295(11) 0.62495(8) 0.0185(3) Uani 1 1 d . . .
H210 H 0.6679 0.5316 0.6081 0.022 Uiso 1 1 calc R A .
C211 C 0.70506(5) 0.44677(12) 0.56688(8) 0.0265(3) Uani 1 1 d . A .
H21A H 0.7311 0.4273 0.5823 0.040 Uiso 1 1 calc R . .
H21B H 0.7009 0.4870 0.5225 0.040 Uiso 1 1 calc R . .
H21C H 0.6899 0.3837 0.5587 0.040 Uiso 1 1 calc R . .
C212 C 0.69926(5) 0.44928(13) 0.69323(8) 0.0274(3) Uani 1 1 d . A .
H21D H 0.6836 0.3871 0.6836 0.041 Uiso 1 1 calc R . .
H21E H 0.6921 0.4915 0.7299 0.041 Uiso 1 1 calc R . .
H21F H 0.7251 0.4283 0.7101 0.041 Uiso 1 1 calc R . .
C250 C 0.70777(4) 0.90315(11) 0.57994(8) 0.0180(3) Uani 1 1 d . . .
H250 H 0.6814 0.8927 0.5543 0.022 Uiso 1 1 calc R A .
C251 C 0.72919(4) 0.93555(12) 0.52473(8) 0.0235(3) Uani 1 1 d . A .
H25A H 0.7546 0.9528 0.5493 0.035 Uiso 1 1 calc R . .
H25B H 0.7174 0.9966 0.4983 0.035 Uiso 1 1 calc R . .
H25C H 0.7292 0.8780 0.4914 0.035 Uiso 1 1 calc R . .
C252 C 0.70961(4) 0.99147(11) 0.63406(8) 0.0235(3) Uani 1 1 d . A .
H25D H 0.6943 0.9737 0.6669 0.035 Uiso 1 1 calc R . .
H25E H 0.7005 1.0560 0.6088 0.035 Uiso 1 1 calc R . .
H25F H 0.7352 1.0011 0.6611 0.035 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
O1 Zr1 C100 99.45(5) . .
O1 Zr1 C43 109.05(5) . .
C100 Zr1 C43 128.48(6) . .
O1 Zr1 C70 85.0(3) . .
C100 Zr1 C70 117.5(5) . .
C43 Zr1 C70 107.2(6) . .
O1 Zr1 C72 111.8(4) . .
C100 Zr1 C72 125.7(3) . .
C43 Zr1 C72 82.0(4) . .
C70 Zr1 C72 31.9(3) . .
O1 Zr1 C71 89.6(4) . .
C100 Zr1 C71 85.5(5) . .
C43 Zr1 C71 134.9(4) . .
C70 Zr1 C71 32.0(3) . .
C72 Zr1 C71 52.9(4) . .
O1 Zr1 C44 83.61(5) . .
C100 Zr1 C44 116.81(6) . .
C43 Zr1 C44 32.34(6) . .
C70 Zr1 C44 125.6(5) . .
C72 Zr1 C44 110.1(4) . .
C71 Zr1 C44 157.4(5) . .
O1 Zr1 C52 110.6(3) . .
C100 Zr1 C52 76.6(3) . .
C43 Zr1 C52 127.2(3) . .
C70 Zr1 C52 45.2(4) . .
C72 Zr1 C52 51.6(4) . .
C71 Zr1 C52 21.9(4) . .
C44 Zr1 C52 159.4(3) . .
O1 Zr1 C50 121.3(3) . .
C100 Zr1 C50 121.3(3) . .
C43 Zr1 C50 78.4(3) . .
C70 Zr1 C50 40.4(4) . .
C72 Zr1 C50 9.5(4) . .
C71 Zr1 C50 57.2(5) . .
C44 Zr1 C50 108.7(3) . .
C52 Zr1 C50 51.5(4) . .
O1 Zr1 C54 90.3(3) . .
C100 Zr1 C54 127.6(2) . .
C43 Zr1 C54 94.9(2) . .
C70 Zr1 C54 12.3(5) . .
C72 Zr1 C54 22.4(4) . .
C71 Zr1 C54 42.9(5) . .
C44 Zr1 C54 115.4(2) . .
C52 Zr1 C54 52.1(3) . .
C50 Zr1 C54 31.8(2) . .
O1 Zr1 C53 84.4(2) . .
C100 Zr1 C53 97.9(2) . .
C43 Zr1 C53 126.2(2) . .
C70 Zr1 C53 19.8(4) . .
C72 Zr1 C53 45.8(4) . .
C71 Zr1 C53 12.8(4) . .
C44 Zr1 C53 144.6(2) . .
C52 Zr1 C53 31.6(2) . .
C50 Zr1 C53 52.1(3) . .
C54 Zr1 C53 31.59(19) . .
O1 Zr1 C51 136.8(3) . .
C100 Zr1 C51 89.9(3) . .
C43 Zr1 C51 96.8(3) . .
C70 Zr1 C51 53.9(4) . .
C72 Zr1 C51 37.5(4) . .
C71 Zr1 C51 49.0(5) . .
C44 Zr1 C51 129.0(3) . .
C52 Zr1 C51 31.3(3) . .
C50 Zr1 C51 31.4(3) . .
C54 Zr1 C51 52.6(4) . .
C53 Zr1 C51 52.5(4) . .
O1 Al2 N2 114.91(5) . .
O1 Al2 N1 113.53(5) . .
N2 Al2 N1 95.80(5) . .
O1 Al2 C30 113.55(6) . .
N2 Al2 C30 107.38(6) . .
N1 Al2 C30 110.21(6) . .
Al2 O1 Zr1 155.73(6) . .
C4 N1 C10 118.20(11) . .
C4 N1 Al2 120.65(9) . .
C10 N1 Al2 120.80(9) . .
C2 N2 C20 119.57(11) . .
C2 N2 Al2 121.02(9) . .
C20 N2 Al2 119.35(9) . .
N2 C2 C3 122.58(12) . .
N2 C2 C1 120.69(12) . .
C3 C2 C1 116.73(12) . .
C4 C3 C2 127.31(13) . .
N1 C4 C3 123.34(12) . .
N1 C4 C5 120.31(13) . .
C3 C4 C5 116.32(12) . .
C11 C10 C15 121.44(13) . .
C11 C10 N1 120.04(13) . .
C15 C10 N1 118.52(12) . .
C12 C11 C10 118.17(14) . .
C12 C11 C110 118.25(13) . .
C10 C11 C110 123.58(13) . .
C13 C12 C11 121.12(14) . .
C12 C13 C14 120.17(14) . .
C13 C14 C15 121.37(14) . .
C14 C15 C10 117.69(13) . .
C14 C15 C150 120.69(13) . .
C10 C15 C150 121.61(12) . .
C25 C20 C21 121.62(12) . .
C25 C20 N2 120.94(12) . .
C21 C20 N2 117.41(12) . .
C22 C21 C20 118.19(13) . .
C22 C21 C210 119.73(12) . .
C20 C21 C210 122.01(12) . .
C23 C22 C21 121.01(13) . .
C24 C23 C22 119.88(13) . .
C23 C24 C25 121.42(13) . .
C24 C25 C20 117.82(13) . .
C24 C25 C250 118.96(12) . .
C20 C25 C250 123.12(12) . .
C35 C30 C31 115.54(14) . .
C35 C30 Al2 125.22(11) . .
C31 C30 Al2 119.22(11) . .
C32 C31 C30 122.69(16) . .
C33 C32 C31 119.76(17) . .
C32 C33 C34 119.75(16) . .
C33 C34 C35 119.93(17) . .
C34 C35 C30 122.33(16) . .
C44 C40 C41 108.11(15) . .
C44 C40 Zr1 73.39(9) . .
C41 C40 Zr1 74.77(9) . .
C42 C41 C40 108.27(15) . .
C42 C41 Zr1 73.65(9) . .
C40 C41 Zr1 73.44(9) . .
C41 C42 C43 107.95(15) . .
C41 C42 Zr1 74.95(9) . .
C43 C42 Zr1 72.15(9) . .
C44 C43 C42 107.36(15) . .
C44 C43 Zr1 74.71(9) . .
C42 C43 Zr1 75.51(9) . .
C40 C44 C43 108.27(14) . .
C40 C44 Zr1 74.99(9) . .
C43 C44 Zr1 72.95(9) . .
C51 C50 C54 109.3(9) . .
C51 C50 Zr1 74.8(9) . .
C54 C50 Zr1 74.2(8) . .
C52 C51 C50 106.7(10) . .
C52 C51 Zr1 73.7(9) . .
C50 C51 Zr1 73.9(9) . .
C51 C52 C53 109.8(9) . .
C51 C52 Zr1 75.0(9) . .
C53 C52 Zr1 74.7(6) . .
C52 C53 C54 107.1(8) . .
C52 C53 Zr1 73.6(6) . .
C54 C53 Zr1 73.9(7) . .
C53 C54 C50 107.2(8) . .
C53 C54 Zr1 74.5(6) . .
C50 C54 Zr1 74.0(9) . .
C72 C70 C71 108.6(9) . .
C72 C70 Zr1 74.3(10) . .
C71 C70 Zr1 74.5(6) . .
C73 C71 C70 108.6(11) . .
C73 C71 Zr1 76.2(10) . .
C70 C71 Zr1 73.5(6) . .
C70 C72 C74 106.6(9) . .
C70 C72 Zr1 73.8(9) . .
C74 C72 Zr1 75.7(11) . .
C71 C73 C74 106.3(13) . .
C71 C73 Zr1 72.3(9) . .
C74 C73 Zr1 73.7(12) . .
C72 C74 C73 109.8(12) . .
C72 C74 Zr1 72.6(11) . .
C73 C74 Zr1 74.9(12) . .
C640 C61 C62 116.0(10) 2_656 .
C62 C63 C64 116.6(7) . .
C63 C64 C65 127.4(8) . .
C63 C62 C63 126.4(12) 2_656 .
C63 C62 C61 41.6(5) 2_656 .
C63 C62 C61 117.3(7) . .
C63 C62 C61 117.3(7) 2_656 2_656
C63 C62 C61 41.6(5) . 2_656
C61 C62 C61 142.6(11) . 2_656
C11 C110 C112 110.99(14) . .
C11 C110 C111 111.64(14) . .
C112 C110 C111 109.55(15) . .
C15 C150 C152 112.99(12) . .
C15 C150 C151 112.56(12) . .
C152 C150 C151 108.72(12) . .
C21 C210 C212 112.63(12) . .
C21 C210 C211 110.53(12) . .
C212 C210 C211 109.79(12) . .
C25 C250 C252 112.68(12) . .
C25 C250 C251 110.41(12) . .
C252 C250 C251 109.13(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 1.9400(9) .
Zr1 C100 2.2849(15) .
Zr1 C43 2.5204(15) .
Zr1 C70 2.522(13) .
Zr1 C72 2.529(18) .
Zr1 C71 2.534(12) .
Zr1 C44 2.5429(15) .
Zr1 C52 2.545(14) .
Zr1 C50 2.549(15) .
Zr1 C54 2.551(14) .
Zr1 C53 2.558(8) .
Zr1 C51 2.560(18) .
Al2 O1 1.7171(10) .
Al2 N2 1.9107(12) .
Al2 N1 1.9121(12) .
Al2 C30 1.9759(15) .
N1 C4 1.3374(18) .
N1 C10 1.4516(17) .
N2 C2 1.3338(18) .
N2 C20 1.4496(17) .
C1 C2 1.5066(19) .
C2 C3 1.401(2) .
C3 C4 1.400(2) .
C4 C5 1.5120(19) .
C10 C11 1.406(2) .
C10 C15 1.411(2) .
C11 C12 1.398(2) .
C11 C110 1.518(2) .
C12 C13 1.375(2) .
C13 C14 1.384(2) .
C14 C15 1.396(2) .
C15 C150 1.527(2) .
C20 C25 1.4055(19) .
C20 C21 1.4062(19) .
C21 C22 1.3991(19) .
C21 C210 1.5210(19) .
C22 C23 1.386(2) .
C23 C24 1.385(2) .
C24 C25 1.399(2) .
C25 C250 1.5228(19) .
C30 C35 1.397(2) .
C30 C31 1.406(2) .
C31 C32 1.387(2) .
C32 C33 1.378(3) .
C33 C34 1.380(3) .
C34 C35 1.395(2) .
C40 C44 1.391(3) .
C40 C41 1.409(2) .
C41 C42 1.392(2) .
C42 C43 1.417(2) .
C43 C44 1.410(2) .
C50 C51 1.382(10) .
C50 C54 1.395(9) .
C51 C52 1.376(11) .
C52 C53 1.390(8) .
C53 C54 1.391(7) .
C70 C72 1.386(11) .
C70 C71 1.392(11) .
C71 C73 1.389(11) .
C72 C74 1.392(12) .
C73 C74 1.395(12) .
C61 C640 1.410(11) 2_656
C61 C62 1.481(7) .
C640 C61 1.410(11) 2_656
C63 C62 1.382(7) .
C63 C64 1.513(9) .
C64 C65 1.514(10) .
C62 C63 1.382(7) 2_656
C62 C61 1.481(7) 2_656
C110 C112 1.529(2) .
C110 C111 1.542(2) .
C150 C152 1.533(2) .
C150 C151 1.533(2) .
C210 C212 1.525(2) .
C210 C211 1.532(2) .
C250 C252 1.532(2) .
C250 C251 1.5381(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Al2 O1 Zr1 128.57(14) . .
N1 Al2 O1 Zr1 -122.55(14) . .
C30 Al2 O1 Zr1 4.39(16) . .
C100 Zr1 O1 Al2 178.71(14) . .
C43 Zr1 O1 Al2 -44.83(15) . .
C70 Zr1 O1 Al2 61.6(6) . .
C72 Zr1 O1 Al2 44.0(4) . .
C71 Zr1 O1 Al2 93.3(5) . .
C44 Zr1 O1 Al2 -65.09(15) . .
C52 Zr1 O1 Al2 99.6(3) . .
C50 Zr1 O1 Al2 42.9(4) . .
C54 Zr1 O1 Al2 50.5(3) . .
C53 Zr1 O1 Al2 81.6(3) . .
C51 Zr1 O1 Al2 78.6(5) . .
O1 Al2 N1 C4 -148.49(10) . .
N2 Al2 N1 C4 -28.10(11) . .
C30 Al2 N1 C4 82.84(12) . .
O1 Al2 N1 C10 38.42(12) . .
N2 Al2 N1 C10 158.81(10) . .
C30 Al2 N1 C10 -90.25(11) . .
O1 Al2 N2 C2 149.62(10) . .
N1 Al2 N2 C2 30.31(11) . .
C30 Al2 N2 C2 -83.00(11) . .
O1 Al2 N2 C20 -33.31(11) . .
N1 Al2 N2 C20 -152.62(10) . .
C30 Al2 N2 C20 94.07(10) . .
C20 N2 C2 C3 166.41(12) . .
Al2 N2 C2 C3 -16.52(18) . .
C20 N2 C2 C1 -13.78(18) . .
Al2 N2 C2 C1 163.29(10) . .
N2 C2 C3 C4 -9.6(2) . .
C1 C2 C3 C4 170.54(14) . .
C10 N1 C4 C3 -174.39(13) . .
Al2 N1 C4 C3 12.34(19) . .
C10 N1 C4 C5 3.7(2) . .
Al2 N1 C4 C5 -169.61(11) . .
C2 C3 C4 N1 12.0(2) . .
C2 C3 C4 C5 -166.16(14) . .
C4 N1 C10 C11 -82.19(17) . .
Al2 N1 C10 C11 91.06(14) . .
C4 N1 C10 C15 98.49(15) . .
Al2 N1 C10 C15 -88.26(14) . .
C15 C10 C11 C12 -0.6(2) . .
N1 C10 C11 C12 -179.93(12) . .
C15 C10 C11 C110 179.07(13) . .
N1 C10 C11 C110 -0.2(2) . .
C10 C11 C12 C13 -0.8(2) . .
C110 C11 C12 C13 179.52(14) . .
C11 C12 C13 C14 0.9(2) . .
C12 C13 C14 C15 0.4(2) . .
C13 C14 C15 C10 -1.7(2) . .
C13 C14 C15 C150 177.12(13) . .
C11 C10 C15 C14 1.8(2) . .
N1 C10 C15 C14 -178.84(12) . .
C11 C10 C15 C150 -177.00(13) . .
N1 C10 C15 C150 2.31(19) . .
C2 N2 C20 C25 88.89(16) . .
Al2 N2 C20 C25 -88.23(14) . .
C2 N2 C20 C21 -92.77(15) . .
Al2 N2 C20 C21 90.11(13) . .
C25 C20 C21 C22 2.2(2) . .
N2 C20 C21 C22 -176.14(12) . .
C25 C20 C21 C210 -174.81(12) . .
N2 C20 C21 C210 6.86(19) . .
C20 C21 C22 C23 0.0(2) . .
C210 C21 C22 C23 177.06(13) . .
C21 C22 C23 C24 -1.6(2) . .
C22 C23 C24 C25 1.2(2) . .
C23 C24 C25 C20 0.9(2) . .
C23 C24 C25 C250 -175.66(13) . .
C21 C20 C25 C24 -2.6(2) . .
N2 C20 C25 C24 175.64(12) . .
C21 C20 C25 C250 173.80(12) . .
N2 C20 C25 C250 -7.9(2) . .
O1 Al2 C30 C35 1.02(15) . .
N2 Al2 C30 C35 -127.14(13) . .
N1 Al2 C30 C35 129.68(13) . .
O1 Al2 C30 C31 179.50(10) . .
N2 Al2 C30 C31 51.34(12) . .
N1 Al2 C30 C31 -51.84(13) . .
C35 C30 C31 C32 -0.7(2) . .
Al2 C30 C31 C32 -179.28(13) . .
C30 C31 C32 C33 0.8(3) . .
C31 C32 C33 C34 -0.3(3) . .
C32 C33 C34 C35 -0.3(3) . .
C33 C34 C35 C30 0.5(3) . .
C31 C30 C35 C34 0.0(2) . .
Al2 C30 C35 C34 178.54(13) . .
O1 Zr1 C40 C44 75.79(10) . .
C100 Zr1 C40 C44 175.18(10) . .
C43 Zr1 C40 C44 -37.37(9) . .
C70 Zr1 C40 C44 -4.1(8) . .
C72 Zr1 C40 C44 -47.0(5) . .
C71 Zr1 C40 C44 171(2) . .
C52 Zr1 C40 C44 -138.1(7) . .
C50 Zr1 C40 C44 -57.6(4) . .
C54 Zr1 C40 C44 -16.5(6) . .
C53 Zr1 C40 C44 45(2) . .
C51 Zr1 C40 C44 -99.1(4) . .
O1 Zr1 C40 C41 -169.54(10) . .
C100 Zr1 C40 C41 -70.15(10) . .
C43 Zr1 C40 C41 77.31(11) . .
C70 Zr1 C40 C41 110.6(8) . .
C72 Zr1 C40 C41 67.7(5) . .
C71 Zr1 C40 C41 -75(2) . .
C44 Zr1 C40 C41 114.67(14) . .
C52 Zr1 C40 C41 -23.5(7) . .
C50 Zr1 C40 C41 57.1(4) . .
C54 Zr1 C40 C41 98.1(6) . .
C53 Zr1 C40 C41 160(2) . .
C51 Zr1 C40 C41 15.5(4) . .
C44 C40 C41 C42 0.42(18) . .
Zr1 C40 C41 C42 -65.96(11) . .
C44 C40 C41 Zr1 66.38(11) . .
O1 Zr1 C41 C42 127.75(9) . .
C100 Zr1 C41 C42 -140.04(11) . .
C43 Zr1 C41 C42 37.47(10) . .
C70 Zr1 C41 C42 -20.2(9) . .
C72 Zr1 C41 C42 -17.0(4) . .
C71 Zr1 C41 C42 -80.2(7) . .
C44 Zr1 C41 C42 78.45(11) . .
C52 Zr1 C41 C42 -76.9(4) . .
C50 Zr1 C41 C42 -21.4(4) . .
C54 Zr1 C41 C42 -8.7(4) . .
C53 Zr1 C41 C42 -60.8(5) . .
C51 Zr1 C41 C42 -52.9(3) . .
O1 Zr1 C41 C40 12.41(12) . .
C100 Zr1 C41 C40 104.62(11) . .
C43 Zr1 C41 C40 -77.87(11) . .
C70 Zr1 C41 C40 -135.6(9) . .
C72 Zr1 C41 C40 -132.3(4) . .
C71 Zr1 C41 C40 164.5(7) . .
C44 Zr1 C41 C40 -36.90(10) . .
C52 Zr1 C41 C40 167.8(4) . .
C50 Zr1 C41 C40 -136.7(4) . .
C54 Zr1 C41 C40 -124.1(4) . .
C53 Zr1 C41 C40 -176.2(5) . .
C51 Zr1 C41 C40 -168.3(3) . .
C40 C41 C42 C43 0.70(18) . .
Zr1 C41 C42 C43 -65.11(11) . .
C40 C41 C42 Zr1 65.81(11) . .
O1 Zr1 C42 C41 -76.33(12) . .
C100 Zr1 C42 C41 39.20(11) . .
C43 Zr1 C42 C41 -114.96(14) . .
C70 Zr1 C42 C41 168.2(5) . .
C72 Zr1 C42 C41 164.9(3) . .
C71 Zr1 C42 C41 131.9(7) . .
C44 Zr1 C42 C41 -76.87(11) . .
C52 Zr1 C42 C41 118.6(3) . .
C50 Zr1 C42 C41 159.4(3) . .
C54 Zr1 C42 C41 173.9(3) . .
C53 Zr1 C42 C41 148.7(3) . .
C51 Zr1 C42 C41 127.6(3) . .
O1 Zr1 C42 C43 38.63(13) . .
C100 Zr1 C42 C43 154.16(10) . .
C70 Zr1 C42 C43 -76.8(5) . .
C72 Zr1 C42 C43 -80.1(3) . .
C71 Zr1 C42 C43 -113.2(7) . .
C44 Zr1 C42 C43 38.09(10) . .
C52 Zr1 C42 C43 -126.4(3) . .
C50 Zr1 C42 C43 -85.7(3) . .
C54 Zr1 C42 C43 -71.1(3) . .
C53 Zr1 C42 C43 -96.3(3) . .
C51 Zr1 C42 C43 -117.5(3) . .
C41 C42 C43 C44 -1.54(17) . .
Zr1 C42 C43 C44 -68.52(11) . .
C41 C42 C43 Zr1 66.97(11) . .
O1 Zr1 C43 C44 -40.04(11) . .
C100 Zr1 C43 C44 79.73(11) . .
C70 Zr1 C43 C44 -130.6(3) . .
C72 Zr1 C43 C44 -150.4(4) . .
C71 Zr1 C43 C44 -149.6(7) . .
C52 Zr1 C43 C44 -176.9(3) . .
C50 Zr1 C43 C44 -159.3(3) . .
C54 Zr1 C43 C44 -132.1(3) . .
C53 Zr1 C43 C44 -137.2(3) . .
C51 Zr1 C43 C44 175.1(3) . .
O1 Zr1 C43 C42 -153.00(9) . .
C100 Zr1 C43 C42 -33.24(13) . .
C70 Zr1 C43 C42 116.4(3) . .
C72 Zr1 C43 C42 96.6(4) . .
C71 Zr1 C43 C42 97.5(7) . .
C44 Zr1 C43 C42 -112.97(14) . .
C52 Zr1 C43 C42 70.1(4) . .
C50 Zr1 C43 C42 87.7(3) . .
C54 Zr1 C43 C42 115.0(3) . .
C53 Zr1 C43 C42 109.8(3) . .
C51 Zr1 C43 C42 62.1(3) . .
C41 C40 C44 C43 -1.38(17) . .
Zr1 C40 C44 C43 65.91(11) . .
C41 C40 C44 Zr1 -67.29(11) . .
C42 C43 C44 C40 1.81(17) . .
Zr1 C43 C44 C40 -67.26(11) . .
C42 C43 C44 Zr1 69.07(11) . .
O1 Zr1 C44 C40 -102.77(10) . .
C100 Zr1 C44 C40 -5.38(11) . .
C43 Zr1 C44 C40 114.95(14) . .
C70 Zr1 C44 C40 178.0(4) . .
C72 Zr1 C44 C40 146.3(4) . .
C71 Zr1 C44 C40 -176.1(9) . .
C52 Zr1 C44 C40 122.0(8) . .
C50 Zr1 C44 C40 136.3(3) . .
C54 Zr1 C44 C40 169.9(3) . .
C53 Zr1 C44 C40 -173.7(4) . .
C51 Zr1 C44 C40 108.6(4) . .
O1 Zr1 C44 C43 142.28(10) . .
C100 Zr1 C44 C43 -120.33(10) . .
C70 Zr1 C44 C43 63.1(4) . .
C72 Zr1 C44 C43 31.4(4) . .
C71 Zr1 C44 C43 69.0(9) . .
C52 Zr1 C44 C43 7.0(8) . .
C50 Zr1 C44 C43 21.4(3) . .
C54 Zr1 C44 C43 55.0(4) . .
C53 Zr1 C44 C43 71.3(4) . .
C51 Zr1 C44 C43 -6.3(4) . .
O1 Zr1 C50 C51 130.0(7) . .
C100 Zr1 C50 C51 3.7(8) . .
C43 Zr1 C50 C51 -124.6(8) . .
C70 Zr1 C50 C51 100.5(10) . .
C72 Zr1 C50 C51 124(4) . .
C71 Zr1 C50 C51 63.7(8) . .
C44 Zr1 C50 C51 -136.0(7) . .
C52 Zr1 C50 C51 37.5(7) . .
C54 Zr1 C50 C51 115.6(10) . .
C53 Zr1 C50 C51 78.1(7) . .
O1 Zr1 C50 C54 14.4(8) . .
C100 Zr1 C50 C54 -112.0(7) . .
C43 Zr1 C50 C54 119.8(7) . .
C70 Zr1 C50 C54 -15.1(9) . .
C72 Zr1 C50 C54 9(3) . .
C71 Zr1 C50 C54 -52.0(7) . .
C44 Zr1 C50 C54 108.3(7) . .
C52 Zr1 C50 C54 -78.1(6) . .
C53 Zr1 C50 C54 -37.5(5) . .
C51 Zr1 C50 C54 -115.6(10) . .
C54 C50 C51 C52 -0.2(19) . .
Zr1 C50 C51 C52 -67.0(12) . .
C54 C50 C51 Zr1 66.8(12) . .
O1 Zr1 C51 C52 40.2(10) . .
C100 Zr1 C51 C52 -63.6(8) . .
C43 Zr1 C51 C52 167.6(7) . .
C70 Zr1 C51 C52 61.3(8) . .
C72 Zr1 C51 C52 100.3(10) . .
C71 Zr1 C51 C52 20.5(7) . .
C44 Zr1 C51 C52 171.0(6) . .
C50 Zr1 C51 C52 113.3(11) . .
C54 Zr1 C51 C52 76.6(7) . .
C53 Zr1 C51 C52 36.5(6) . .
O1 Zr1 C51 C50 -73.1(9) . .
C100 Zr1 C51 C50 -176.9(7) . .
C43 Zr1 C51 C50 54.3(7) . .
C70 Zr1 C51 C50 -52.0(8) . .
C72 Zr1 C51 C50 -13.0(9) . .
C71 Zr1 C51 C50 -92.8(9) . .
C44 Zr1 C51 C50 57.7(8) . .
C52 Zr1 C51 C50 -113.3(11) . .
C54 Zr1 C51 C50 -36.7(5) . .
C53 Zr1 C51 C50 -76.8(7) . .
C50 C51 C52 C53 -0.2(17) . .
Zr1 C51 C52 C53 -67.3(9) . .
C50 C51 C52 Zr1 67.1(12) . .
O1 Zr1 C52 C51 -151.8(8) . .
C100 Zr1 C52 C51 113.0(8) . .
C43 Zr1 C52 C51 -15.5(9) . .
C70 Zr1 C52 C51 -92.1(8) . .
C72 Zr1 C52 C51 -49.9(8) . .
C71 Zr1 C52 C51 -134.8(14) . .
C44 Zr1 C52 C51 -20.2(14) . .
C50 Zr1 C52 C51 -37.7(6) . .
C54 Zr1 C52 C51 -78.4(7) . .
C53 Zr1 C52 C51 -115.9(10) . .
O1 Zr1 C52 C53 -36.0(7) . .
C100 Zr1 C52 C53 -131.2(7) . .
C43 Zr1 C52 C53 100.4(7) . .
C70 Zr1 C52 C53 23.7(6) . .
C72 Zr1 C52 C53 66.0(7) . .
C71 Zr1 C52 C53 -19.0(12) . .
C44 Zr1 C52 C53 95.7(11) . .
C50 Zr1 C52 C53 78.2(6) . .
C54 Zr1 C52 C53 37.4(5) . .
C51 Zr1 C52 C53 115.9(10) . .
C51 C52 C53 C54 0.6(15) . .
Zr1 C52 C53 C54 -66.9(8) . .
C51 C52 C53 Zr1 67.5(11) . .
O1 Zr1 C53 C52 146.5(7) . .
C100 Zr1 C53 C52 47.7(7) . .
C43 Zr1 C53 C52 -104.0(7) . .
C70 Zr1 C53 C52 -122.8(12) . .
C72 Zr1 C53 C52 -85.6(7) . .
C71 Zr1 C53 C52 33(2) . .
C44 Zr1 C53 C52 -142.8(7) . .
C50 Zr1 C53 C52 -76.1(7) . .
C54 Zr1 C53 C52 -113.8(9) . .
C51 Zr1 C53 C52 -36.1(5) . .
O1 Zr1 C53 C54 -99.7(7) . .
C100 Zr1 C53 C54 161.5(7) . .
C43 Zr1 C53 C54 9.8(8) . .
C70 Zr1 C53 C54 -9.0(12) . .
C72 Zr1 C53 C54 28.2(7) . .
C71 Zr1 C53 C54 147(2) . .
C44 Zr1 C53 C54 -29.1(9) . .
C52 Zr1 C53 C54 113.8(9) . .
C50 Zr1 C53 C54 37.7(6) . .
C51 Zr1 C53 C54 77.7(6) . .
C52 C53 C54 C50 -0.7(15) . .
Zr1 C53 C54 C50 -67.4(11) . .
C52 C53 C54 Zr1 66.7(8) . .
C51 C50 C54 C53 0.5(18) . .
Zr1 C50 C54 C53 67.7(9) . .
C51 C50 C54 Zr1 -67.1(12) . .
O1 Zr1 C54 C53 78.8(7) . .
C100 Zr1 C54 C53 -23.4(9) . .
C43 Zr1 C54 C53 -172.1(7) . .
C70 Zr1 C54 C53 14(2) . .
C72 Zr1 C54 C53 -117.2(14) . .
C71 Zr1 C54 C53 -10.3(8) . .
C44 Zr1 C54 C53 161.9(6) . .
C52 Zr1 C54 C53 -37.5(5) . .
C50 Zr1 C54 C53 -113.5(9) . .
C51 Zr1 C54 C53 -77.3(6) . .
O1 Zr1 C54 C50 -167.7(7) . .
C100 Zr1 C54 C50 90.1(8) . .
C43 Zr1 C54 C50 -58.6(7) . .
C70 Zr1 C54 C50 128(3) . .
C72 Zr1 C54 C50 -3.7(14) . .
C71 Zr1 C54 C50 103.2(10) . .
C44 Zr1 C54 C50 -84.6(7) . .
C52 Zr1 C54 C50 76.0(7) . .
C53 Zr1 C54 C50 113.5(9) . .
C51 Zr1 C54 C50 36.2(6) . .
O1 Zr1 C70 C72 -147.8(10) . .
C100 Zr1 C70 C72 114.2(10) . .
C43 Zr1 C70 C72 -39.3(10) . .
C71 Zr1 C70 C72 115.0(10) . .
C44 Zr1 C70 C72 -69.3(9) . .
C52 Zr1 C70 C72 86.4(8) . .
C50 Zr1 C70 C72 7.2(9) . .
C54 Zr1 C70 C72 -33(2) . .
C53 Zr1 C70 C72 124.9(13) . .
C51 Zr1 C70 C72 46.5(7) . .
O1 Zr1 C70 C71 97.3(9) . .
C100 Zr1 C70 C71 -0.8(9) . .
C43 Zr1 C70 C71 -154.3(8) . .
C72 Zr1 C70 C71 -115.0(10) . .
C44 Zr1 C70 C71 175.7(7) . .
C52 Zr1 C70 C71 -28.5(8) . .
C50 Zr1 C70 C71 -107.8(9) . .
C54 Zr1 C70 C71 -148(3) . .
C53 Zr1 C70 C71 9.9(12) . .
C51 Zr1 C70 C71 -68.5(7) . .
C72 C70 C71 C73 1.7(17) . .
Zr1 C70 C71 C73 68.8(11) . .
C72 C70 C71 Zr1 -67.1(12) . .
O1 Zr1 C71 C73 164.2(10) . .
C100 Zr1 C71 C73 64.7(10) . .
C43 Zr1 C71 C73 -78.8(13) . .
C70 Zr1 C71 C73 -114.6(11) . .
C72 Zr1 C71 C73 -77.7(8) . .
C44 Zr1 C71 C73 -123.6(11) . .
C52 Zr1 C71 C73 0.1(14) . .
C50 Zr1 C71 C73 -67.3(9) . .
C54 Zr1 C71 C73 -104.9(11) . .
C53 Zr1 C71 C73 -130(3) . .
C51 Zr1 C71 C73 -29.1(8) . .
O1 Zr1 C71 C70 -81.2(8) . .
C100 Zr1 C71 C70 179.3(8) . .
C43 Zr1 C71 C70 35.8(12) . .
C72 Zr1 C71 C70 36.8(5) . .
C44 Zr1 C71 C70 -9.1(14) . .
C52 Zr1 C71 C70 114.7(14) . .
C50 Zr1 C71 C70 47.2(6) . .
C54 Zr1 C71 C70 9.7(8) . .
C53 Zr1 C71 C70 -15(2) . .
C51 Zr1 C71 C70 85.5(7) . .
C71 C70 C72 C74 -2(2) . .
Zr1 C70 C72 C74 -69.2(14) . .
C71 C70 C72 Zr1 67.2(9) . .
O1 Zr1 C72 C70 34.9(10) . .
C100 Zr1 C72 C70 -85.4(12) . .
C43 Zr1 C72 C70 142.3(10) . .
C71 Zr1 C72 C70 -37.0(6) . .
C44 Zr1 C72 C70 126.0(9) . .
C52 Zr1 C72 C70 -64.7(7) . .
C50 Zr1 C72 C70 -151(4) . .
C54 Zr1 C72 C70 17.7(13) . .
C53 Zr1 C72 C70 -22.8(7) . .
C51 Zr1 C72 C70 -105.4(10) . .
O1 Zr1 C72 C74 147.3(9) . .
C100 Zr1 C72 C74 26.9(13) . .
C43 Zr1 C72 C74 -105.4(10) . .
C70 Zr1 C72 C74 112.4(11) . .
C71 Zr1 C72 C74 75.4(9) . .
C44 Zr1 C72 C74 -121.7(9) . .
C52 Zr1 C72 C74 47.6(8) . .
C50 Zr1 C72 C74 -38(3) . .
C54 Zr1 C72 C74 130.0(15) . .
C53 Zr1 C72 C74 89.5(9) . .
C51 Zr1 C72 C74 6.9(11) . .
C70 C71 C73 C74 -0.6(19) . .
Zr1 C71 C73 C74 66.4(15) . .
C70 C71 C73 Zr1 -67.0(9) . .
O1 Zr1 C73 C71 -18.3(11) . .
C100 Zr1 C73 C71 -109.7(11) . .
C43 Zr1 C73 C71 125.0(11) . .
C70 Zr1 C73 C71 37.4(6) . .
C72 Zr1 C73 C71 77.7(8) . .
C44 Zr1 C73 C71 133.2(13) . .
C52 Zr1 C73 C71 0(3) . .
C50 Zr1 C73 C71 89.5(9) . .
C54 Zr1 C73 C71 51.0(9) . .
C53 Zr1 C73 C71 15.2(9) . .
C51 Zr1 C73 C71 120.9(14) . .
O1 Zr1 C73 C74 -131.9(10) . .
C100 Zr1 C73 C74 136.7(11) . .
C43 Zr1 C73 C74 11.4(13) . .
C70 Zr1 C73 C74 -76.3(9) . .
C72 Zr1 C73 C74 -35.9(8) . .
C71 Zr1 C73 C74 -113.6(13) . .
C44 Zr1 C73 C74 19.6(17) . .
C52 Zr1 C73 C74 -114(4) . .
C50 Zr1 C73 C74 -24.1(9) . .
C54 Zr1 C73 C74 -62.6(9) . .
C53 Zr1 C73 C74 -98.5(11) . .
C51 Zr1 C73 C74 7.2(14) . .
C70 C72 C74 C73 2(2) . .
Zr1 C72 C74 C73 -66.2(16) . .
C70 C72 C74 Zr1 67.9(13) . .
C71 C73 C74 C72 -1(2) . .
Zr1 C73 C74 C72 64.8(16) . .
C71 C73 C74 Zr1 -65.5(12) . .
O1 Zr1 C74 C72 -46.9(13) . .
C100 Zr1 C74 C72 -158.3(10) . .
C43 Zr1 C74 C72 72.8(10) . .
C70 Zr1 C74 C72 -38.4(7) . .
C71 Zr1 C74 C72 -79.4(9) . .
C44 Zr1 C74 C72 73.3(11) . .
C52 Zr1 C74 C72 -102.0(11) . .
C50 Zr1 C74 C72 14.1(12) . .
C54 Zr1 C74 C72 -22.8(8) . .
C53 Zr1 C74 C72 -63.3(9) . .
C51 Zr1 C74 C72 -143(6) . .
O1 Zr1 C74 C73 70.0(13) . .
C100 Zr1 C74 C73 -41.4(11) . .
C43 Zr1 C74 C73 -170.4(11) . .
C70 Zr1 C74 C73 78.5(9) . .
C72 Zr1 C74 C73 116.9(13) . .
C71 Zr1 C74 C73 37.5(7) . .
C44 Zr1 C74 C73 -169.8(9) . .
C52 Zr1 C74 C73 14.9(9) . .
C50 Zr1 C74 C73 131.0(16) . .
C54 Zr1 C74 C73 94.1(10) . .
C53 Zr1 C74 C73 53.6(9) . .
C51 Zr1 C74 C73 -26(5) . .
C62 C63 C64 C65 73.2(12) . .
C64 C63 C62 C63 -147.0(11) . 2_656
C64 C63 C62 C61 164.7(10) . .
C64 C63 C62 C61 -55.4(9) . 2_656
C640 C61 C62 C63 77.3(13) 2_656 2_656
C640 C61 C62 C63 -167.5(14) 2_656 .
C640 C61 C62 C61 147.7(13) 2_656 2_656
C12 C11 C110 C112 66.73(18) . .
C10 C11 C110 C112 -112.97(16) . .
C12 C11 C110 C111 -55.8(2) . .
C10 C11 C110 C111 124.49(16) . .
C14 C15 C150 C152 -17.37(19) . .
C10 C15 C150 C152 161.45(13) . .
C14 C15 C150 C151 106.26(15) . .
C10 C15 C150 C151 -74.92(17) . .
C22 C21 C210 C212 49.42(17) . .
C20 C21 C210 C212 -133.63(14) . .
C22 C21 C210 C211 -73.80(16) . .
C20 C21 C210 C211 103.15(15) . .
C24 C25 C250 C252 -63.22(17) . .
C20 C25 C250 C252 120.38(14) . .
C24 C25 C250 C251 59.08(17) . .
C20 C25 C250 C251 -117.31(14) . .
