#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:32:26 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/83/4088340.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_4088340
loop_
_publ_author_name
'Tewasekson, Udomchai'
'Tsutsumi, Ken'
'Nomura, Kotohiro'
_publ_section_title
;
 Synthesis and Structural Analysis of Zr--Al Heterobimetallic Complexes,
 [ZrX{(O-2,4-tBu2C6H2-6-CH2)3(μ2-O-2,4-tBu2-C6H2-6-CH2)}N][R2Al(μ2-OiPr)]
 [X = Cl, Et, iBu; R = Me, Et, iBu]. Unique Reactivity of the iBu Complex
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              866
_journal_paper_doi               10.1021/acs.organomet.5b01027
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C57 H88 Al N O4 Zr'
_chemical_formula_sum            'C57 H88 Al N O4 Zr'
_chemical_formula_weight         969.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.832(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.952(4)
_cell_length_b                   14.190(5)
_cell_length_c                   28.992(9)
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     5739(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49465
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13003
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1253P)²+2.3543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                10803
_reflns_number_total             13003
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om5b01027_si_002.cif
_cod_data_source_block           18092015_2Complex5
_cod_original_cell_volume        5739(4)
_cod_database_code               4088340
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
Zr1 Zr 1.23284(2) 0.50793(2) 0.37286(2) 0.01938(11) Uani 1.0 4 d .
Al1 Al 1.21294(7) 0.30813(6) 0.42290(3) 0.0257(2) Uani 1.0 4 d .
O1 O 1.28878(15) 0.41324(14) 0.42693(7) 0.0237(5) Uani 1.0 4 d .
O2 O 1.14055(14) 0.38112(13) 0.38163(6) 0.0208(4) Uani 1.0 4 d .
O3 O 1.30838(15) 0.61100(14) 0.40101(6) 0.0230(5) Uani 1.0 4 d .
O4 O 1.13884(14) 0.57783(14) 0.33475(7) 0.0215(4) Uani 1.0 4 d .
N1 N 1.12401(17) 0.56934(16) 0.43214(8) 0.0192(5) Uani 1.0 4 d .
C1 C 1.3239(3) 0.4513(3) 0.31473(11) 0.0307(7) Uani 1.0 4 d .
C2 C 1.4036(3) 0.5106(3) 0.29358(14) 0.0446(10) Uani 1.0 4 d .
C3 C 1.2847(4) 0.2051(3) 0.39391(13) 0.0422(9) Uani 1.0 4 d .
C4 C 1.3101(4) 0.1237(3) 0.4251(2) 0.0653(14) Uani 1.0 4 d .
C5 C 1.1404(3) 0.2755(3) 0.47868(11) 0.0347(8) Uani 1.0 4 d .
C6 C 1.0370(3) 0.2411(3) 0.47081(13) 0.0413(9) Uani 1.0 4 d .
C7 C 1.0460(3) 0.50138(19) 0.44218(10) 0.0218(6) Uani 1.0 4 d .
C8 C 0.9947(3) 0.45738(19) 0.40135(10) 0.0226(6) Uani 1.0 4 d .
C9 C 0.8980(3) 0.4770(2) 0.39388(10) 0.0245(6) Uani 1.0 4 d .
C10 C 0.8467(3) 0.4332(2) 0.35859(11) 0.0265(6) Uani 1.0 4 d .
C11 C 0.8948(2) 0.3650(2) 0.33295(11) 0.0264(6) Uani 1.0 4 d .
C12 C 0.9911(2) 0.3403(2) 0.33918(10) 0.0239(6) Uani 1.0 4 d .
C13 C 1.0415(2) 0.39074(19) 0.37367(10) 0.0219(6) Uani 1.0 4 d .
C14 C 0.7433(3) 0.4608(3) 0.34565(12) 0.0320(7) Uani 1.0 4 d .
C15 C 0.7010(3) 0.5292(3) 0.38096(16) 0.0487(10) Uani 1.0 4 d .
C16 C 0.7433(3) 0.5091(3) 0.29843(15) 0.0415(9) Uani 1.0 4 d .
C17 C 0.6779(3) 0.3733(3) 0.34347(14) 0.0383(8) Uani 1.0 4 d .
C18 C 1.0316(3) 0.2561(2) 0.31160(11) 0.0274(7) Uani 1.0 4 d .
C19 C 1.1299(3) 0.2764(3) 0.29110(11) 0.0283(7) Uani 1.0 4 d .
C20 C 1.0380(4) 0.1715(3) 0.34482(14) 0.0468(10) Uani 1.0 4 d .
C21 C 0.9658(3) 0.2278(3) 0.27133(14) 0.0439(10) Uani 1.0 4 d .
C22 C 1.1805(3) 0.5835(2) 0.47600(9) 0.0225(6) Uani 1.0 4 d .
C23 C 1.2526(2) 0.6628(2) 0.47404(10) 0.0240(6) Uani 1.0 4 d .
C24 C 1.2557(3) 0.7278(2) 0.51043(10) 0.0251(6) Uani 1.0 4 d .
C25 C 1.3173(3) 0.8052(2) 0.50994(10) 0.0267(7) Uani 1.0 4 d .
C26 C 1.3745(3) 0.8165(3) 0.47089(10) 0.0265(6) Uani 1.0 4 d .
C27 C 1.3732(2) 0.7552(2) 0.43301(10) 0.0250(6) Uani 1.0 4 d .
C28 C 1.3131(2) 0.6753(2) 0.43582(9) 0.0215(6) Uani 1.0 4 d .
C29 C 1.3224(3) 0.8773(3) 0.54971(11) 0.0311(7) Uani 1.0 4 d .
C30 C 1.2426(3) 0.8646(3) 0.58388(12) 0.0399(9) Uani 1.0 4 d .
C31 C 1.3166(3) 0.9779(3) 0.52964(13) 0.0395(9) Uani 1.0 4 d .
C32 C 1.4199(3) 0.8665(3) 0.57459(13) 0.0457(10) Uani 1.0 4 d .
C33 C 1.4300(3) 0.7765(3) 0.38957(11) 0.0271(7) Uani 1.0 4 d .
C34 C 1.3609(3) 0.7876(3) 0.34774(11) 0.0355(8) Uani 1.0 4 d .
C35 C 1.5031(3) 0.6977(3) 0.38059(12) 0.0324(7) Uani 1.0 4 d .
C36 C 1.4868(3) 0.8695(3) 0.39322(13) 0.0366(8) Uani 1.0 4 d .
C37 C 1.0832(2) 0.66261(19) 0.41822(10) 0.0225(6) Uani 1.0 4 d .
C38 C 1.0252(2) 0.66952(19) 0.37415(9) 0.0203(6) Uani 1.0 4 d .
C39 C 0.9440(2) 0.7273(2) 0.37422(10) 0.0238(6) Uani 1.0 4 d .
C40 C 0.8976(2) 0.7528(2) 0.33320(10) 0.0247(6) Uani 1.0 4 d .
C41 C 0.9341(2) 0.7171(2) 0.29219(10) 0.0238(6) Uani 1.0 4 d .
C42 C 1.0136(2) 0.6565(2) 0.29000(9) 0.0217(6) Uani 1.0 4 d .
C43 C 1.0595(2) 0.63369(19) 0.33255(9) 0.0205(6) Uani 1.0 4 d .
C44 C 0.8145(3) 0.8248(3) 0.33236(11) 0.0291(7) Uani 1.0 4 d .
C45 C 0.7702(3) 0.8376(3) 0.37985(13) 0.0402(9) Uani 1.0 4 d .
C46 C 0.8561(3) 0.9195(3) 0.31640(16) 0.0445(10) Uani 1.0 4 d .
C47 C 0.7347(3) 0.7937(3) 0.29857(12) 0.0346(8) Uani 1.0 4 d .
C48 C 1.0502(3) 0.6195(3) 0.24406(10) 0.0277(7) Uani 1.0 4 d .
C49 C 1.0438(3) 0.5117(3) 0.24307(12) 0.0370(8) Uani 1.0 4 d .
C50 C 1.1545(3) 0.6509(3) 0.23728(11) 0.0366(8) Uani 1.0 4 d .
C51 C 0.9914(3) 0.6570(3) 0.20249(11) 0.0392(8) Uani 1.0 4 d .
C52 C 1.3776(3) 0.4254(3) 0.45348(11) 0.0321(7) Uani 1.0 4 d .
C53 C 1.3779(4) 0.3638(3) 0.49587(12) 0.0467(10) Uani 1.0 4 d .
C54 C 1.4625(3) 0.4077(4) 0.42314(14) 0.0526(11) Uani 1.0 4 d .
C55 C 1.1091(6) 0.9256(6) 0.4085(3) 0.093(2) Uiso 1.0 4 d .
C56 C 1.0221(5) 0.9547(5) 0.4369(3) 0.0831(17) Uiso 1.0 4 d .
C57 C 1.0429(5) 0.9868(4) 0.4866(3) 0.0718(15) Uiso 1.0 4 d .
H1A H 1.3539 0.3923 0.3260 0.0368 Uiso 1.0 4 calc R
H2B H 1.2795 0.4336 0.2893 0.0368 Uiso 1.0 4 calc R
H3A H 1.4507 0.5274 0.3176 0.0536 Uiso 1.0 4 calc R
H4B H 1.3760 0.5681 0.2802 0.0536 Uiso 1.0 4 calc R
H5C H 1.4351 0.4742 0.2694 0.0536 Uiso 1.0 4 calc R
H6A H 1.2462 0.1807 0.3675 0.0507 Uiso 1.0 4 calc R
H7B H 1.3447 0.2313 0.3814 0.0507 Uiso 1.0 4 calc R
H8A H 1.2512 0.0954 0.4369 0.0784 Uiso 1.0 4 calc R
H9B H 1.3497 0.1464 0.4510 0.0784 Uiso 1.0 4 calc R
H10C H 1.3457 0.0764 0.4077 0.0784 Uiso 1.0 4 calc R
H11A H 1.1762 0.2258 0.4956 0.0417 Uiso 1.0 4 calc R
H12B H 1.1387 0.3317 0.4989 0.0417 Uiso 1.0 4 calc R
H13A H 1.0374 0.1842 0.4517 0.0496 Uiso 1.0 4 calc R
H14B H 0.9997 0.2904 0.4551 0.0496 Uiso 1.0 4 calc R
H15C H 1.0080 0.2269 0.5006 0.0496 Uiso 1.0 4 calc R
H16A H 0.9977 0.5342 0.4611 0.0262 Uiso 1.0 4 calc R
H17B H 1.0734 0.4500 0.4613 0.0262 Uiso 1.0 4 calc R
H18 H 0.8667 0.5210 0.4132 0.0293 Uiso 1.0 4 calc R
H19 H 0.8593 0.3330 0.3095 0.0317 Uiso 1.0 4 calc R
H20A H 0.7031 0.5001 0.4116 0.0585 Uiso 1.0 4 calc R
H21B H 0.6344 0.5434 0.3723 0.0585 Uiso 1.0 4 calc R
H22C H 0.7385 0.5875 0.3814 0.0585 Uiso 1.0 4 calc R
H23A H 0.7690 0.4657 0.2754 0.0498 Uiso 1.0 4 calc R
H24B H 0.7834 0.5657 0.3000 0.0498 Uiso 1.0 4 calc R
H25C H 0.6776 0.5267 0.2897 0.0498 Uiso 1.0 4 calc R
H26A H 0.7017 0.3295 0.3202 0.0459 Uiso 1.0 4 calc R
H27B H 0.6125 0.3927 0.3352 0.0459 Uiso 1.0 4 calc R
H28C H 0.6780 0.3422 0.3736 0.0459 Uiso 1.0 4 calc R
H29A H 1.1730 0.3008 0.3153 0.0340 Uiso 1.0 4 calc R
H30B H 1.1231 0.3233 0.2665 0.0340 Uiso 1.0 4 calc R
H31C H 1.1565 0.2181 0.2784 0.0340 Uiso 1.0 4 calc R
H32A H 1.0837 0.1858 0.3699 0.0561 Uiso 1.0 4 calc R
H33B H 1.0598 0.1158 0.3280 0.0561 Uiso 1.0 4 calc R
H34C H 0.9748 0.1592 0.3578 0.0561 Uiso 1.0 4 calc R
H35A H 0.9917 0.1717 0.2563 0.0527 Uiso 1.0 4 calc R
H36B H 0.9619 0.2796 0.2490 0.0527 Uiso 1.0 4 calc R
H37C H 0.9016 0.2139 0.2829 0.0527 Uiso 1.0 4 calc R
H38A H 1.2148 0.5243 0.4836 0.0270 Uiso 1.0 4 calc R
H39B H 1.1354 0.5964 0.5013 0.0270 Uiso 1.0 4 calc R
H40 H 1.2149 0.7189 0.5360 0.0301 Uiso 1.0 4 calc R
H41 H 1.4167 0.8690 0.4701 0.0317 Uiso 1.0 4 calc R
H42A H 1.1809 0.8622 0.5673 0.0479 Uiso 1.0 4 calc R
H43B H 1.2428 0.9177 0.6055 0.0479 Uiso 1.0 4 calc R
H44C H 1.2525 0.8057 0.6009 0.0479 Uiso 1.0 4 calc R
H45A H 1.3234 1.0239 0.5547 0.0474 Uiso 1.0 4 calc R
H46B H 1.2545 0.9867 0.5140 0.0474 Uiso 1.0 4 calc R
H47C H 1.3682 0.9870 0.5075 0.0474 Uiso 1.0 4 calc R
H48A H 1.4244 0.8035 0.5884 0.0549 Uiso 1.0 4 calc R
H49B H 1.4259 0.9142 0.5989 0.0549 Uiso 1.0 4 calc R
H50C H 1.4715 0.8747 0.5524 0.0549 Uiso 1.0 4 calc R
H51A H 1.3164 0.8396 0.3535 0.0426 Uiso 1.0 4 calc R
H52B H 1.3247 0.7291 0.3432 0.0426 Uiso 1.0 4 calc R
H53C H 1.3979 0.8012 0.3200 0.0426 Uiso 1.0 4 calc R
H54A H 1.4693 0.6377 0.3765 0.0389 Uiso 1.0 4 calc R
H55B H 1.5478 0.6930 0.4069 0.0389 Uiso 1.0 4 calc R
H56C H 1.5388 0.7122 0.3526 0.0389 Uiso 1.0 4 calc R
H57A H 1.5326 0.8656 0.4191 0.0439 Uiso 1.0 4 calc R
H58B H 1.4424 0.9218 0.3983 0.0439 Uiso 1.0 4 calc R
H59C H 1.5216 0.8800 0.3646 0.0439 Uiso 1.0 4 calc R
H60A H 1.1371 0.7076 0.4160 0.0270 Uiso 1.0 4 calc R
H61B H 1.0422 0.6847 0.4436 0.0270 Uiso 1.0 4 calc R
H62 H 0.9200 0.7496 0.4027 0.0286 Uiso 1.0 4 calc R
H63 H 0.9034 0.7349 0.2641 0.0286 Uiso 1.0 4 calc R
H64A H 0.8193 0.8602 0.4017 0.0483 Uiso 1.0 4 calc R
H65B H 0.7449 0.7771 0.3906 0.0483 Uiso 1.0 4 calc R
H66C H 0.7180 0.8837 0.3777 0.0483 Uiso 1.0 4 calc R
H67A H 0.8826 0.9123 0.2855 0.0534 Uiso 1.0 4 calc R
H68B H 0.9069 0.9395 0.3379 0.0534 Uiso 1.0 4 calc R
H69C H 0.8052 0.9671 0.3156 0.0534 Uiso 1.0 4 calc R
H70A H 0.7094 0.7325 0.3082 0.0415 Uiso 1.0 4 calc R
H71B H 0.7609 0.7883 0.2675 0.0415 Uiso 1.0 4 calc R
H72C H 0.6831 0.8406 0.2985 0.0415 Uiso 1.0 4 calc R
H73A H 0.9770 0.4924 0.2469 0.0444 Uiso 1.0 4 calc R
H74B H 1.0831 0.4855 0.2682 0.0444 Uiso 1.0 4 calc R
H75C H 1.0673 0.4884 0.2135 0.0444 Uiso 1.0 4 calc R
H76A H 1.1947 0.6263 0.2625 0.0439 Uiso 1.0 4 calc R
H77B H 1.1577 0.7199 0.2372 0.0439 Uiso 1.0 4 calc R
H78C H 1.1776 0.6266 0.2078 0.0439 Uiso 1.0 4 calc R
H79A H 0.9950 0.7259 0.2018 0.0470 Uiso 1.0 4 calc R
H80B H 0.9243 0.6375 0.2054 0.0470 Uiso 1.0 4 calc R
H81C H 1.0173 0.6312 0.1739 0.0470 Uiso 1.0 4 calc R
H82 H 1.3807 0.4925 0.4639 0.0385 Uiso 1.0 4 calc R
H83A H 1.3722 0.2976 0.4866 0.0561 Uiso 1.0 4 calc R
H84B H 1.3238 0.3808 0.5153 0.0561 Uiso 1.0 4 calc R
H85C H 1.4380 0.3730 0.5132 0.0561 Uiso 1.0 4 calc R
H86A H 1.4613 0.4523 0.3973 0.0632 Uiso 1.0 4 calc R
H87B H 1.4596 0.3432 0.4112 0.0632 Uiso 1.0 4 calc R
H88C H 1.5218 0.4161 0.4412 0.0632 Uiso 1.0 4 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Al Al 0.0645 0.0514
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -2.9673 0.5597
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_3
Al1 Zr1 O1 33.63(6) yes .
Al1 Zr1 O2 34.79(6) yes .
Al1 Zr1 O3 121.26(7) yes .
Al1 Zr1 O4 129.72(7) yes .
Al1 Zr1 N1 86.49(6) yes .
Al1 Zr1 C1 94.38(9) yes .
O1 Zr1 O2 67.98(8) yes .
O1 Zr1 O3 88.63(8) yes .
O1 Zr1 O4 159.02(9) yes .
O1 Zr1 N1 86.27(8) yes .
O1 Zr1 C1 96.68(10) yes .
O2 Zr1 O3 149.01(8) yes .
O2 Zr1 O4 95.13(8) yes .
O2 Zr1 N1 80.99(8) yes .
O2 Zr1 C1 97.44(10) yes .
O3 Zr1 O4 101.89(9) yes .
O3 Zr1 N1 77.32(9) yes .
O3 Zr1 C1 105.53(11) yes .
O4 Zr1 N1 78.56(9) yes .
O4 Zr1 C1 97.87(11) yes .
N1 Zr1 C1 175.90(10) yes .
Zr1 Al1 O1 41.69(7) yes .
Zr1 Al1 O2 42.92(7) yes .
Zr1 Al1 C3 114.65(12) yes .
Zr1 Al1 C5 128.91(11) yes .
O1 Al1 O2 84.02(10) yes .
O1 Al1 C3 109.61(15) yes .
O1 Al1 C5 116.17(13) yes .
O2 Al1 C3 114.34(14) yes .
O2 Al1 C5 112.08(13) yes .
C3 Al1 C5 116.44(16) yes .
Zr1 O1 Al1 104.68(10) yes .
Zr1 O1 C52 126.40(18) yes .
Al1 O1 C52 127.98(19) yes .
Zr1 O2 Al1 102.29(10) yes .
Zr1 O2 C13 118.12(16) yes .
Al1 O2 C13 132.91(17) yes .
Zr1 O3 C28 145.44(19) yes .
Zr1 O4 C43 148.54(18) yes .
Zr1 N1 C7 111.53(17) yes .
Zr1 N1 C22 108.46(17) yes .
Zr1 N1 C37 111.14(17) yes .
C7 N1 C22 107.4(3) yes .
C7 N1 C37 110.5(3) yes .
C22 N1 C37 107.7(2) yes .
Zr1 C1 C2 121.4(3) yes .
Al1 C3 C4 115.5(3) yes .
Al1 C5 C6 116.3(3) yes .
N1 C7 C8 117.1(3) yes .
C7 C8 C9 119.1(3) yes .
C7 C8 C13 120.4(3) yes .
C9 C8 C13 120.2(3) yes .
C8 C9 C10 120.9(3) yes .
C9 C10 C11 117.1(3) yes .
C9 C10 C14 122.6(3) yes .
C11 C10 C14 120.2(3) yes .
C10 C11 C12 124.9(3) yes .
C11 C12 C13 115.7(3) yes .
C11 C12 C18 118.9(3) yes .
C13 C12 C18 125.1(3) yes .
O2 C13 C8 115.8(3) yes .
O2 C13 C12 123.2(3) yes .
C8 C13 C12 121.0(3) yes .
C10 C14 C15 111.6(3) yes .
C10 C14 C16 108.7(3) yes .
C10 C14 C17 111.0(3) yes .
C15 C14 C16 108.6(3) yes .
C15 C14 C17 107.7(3) yes .
C16 C14 C17 109.4(3) yes .
C12 C18 C19 113.0(3) yes .
C12 C18 C20 107.3(3) yes .
C12 C18 C21 112.2(3) yes .
C19 C18 C20 110.2(3) yes .
C19 C18 C21 106.5(3) yes .
C20 C18 C21 107.5(3) yes .
N1 C22 C23 114.2(3) yes .
C22 C23 C24 118.3(3) yes .
C22 C23 C28 121.9(3) yes .
C24 C23 C28 119.7(3) yes .
C23 C24 C25 121.5(3) yes .
C24 C25 C26 117.1(3) yes .
C24 C25 C29 122.5(3) yes .
C26 C25 C29 120.4(3) yes .
C25 C26 C27 124.0(3) yes .
C26 C27 C28 117.0(3) yes .
C26 C27 C33 121.4(3) yes .
C28 C27 C33 121.5(3) yes .
O3 C28 C23 118.3(3) yes .
O3 C28 C27 121.2(3) yes .
C23 C28 C27 120.5(3) yes .
C25 C29 C30 112.6(3) yes .
C25 C29 C31 109.3(3) yes .
C25 C29 C32 108.4(3) yes .
C30 C29 C31 108.8(3) yes .
C30 C29 C32 109.6(3) yes .
C31 C29 C32 108.1(3) yes .
C27 C33 C34 110.0(3) yes .
C27 C33 C35 110.4(3) yes .
C27 C33 C36 112.7(3) yes .
C34 C33 C35 110.4(3) yes .
C34 C33 C36 106.3(3) yes .
C35 C33 C36 106.9(3) yes .
N1 C37 C38 119.0(3) yes .
C37 C38 C39 117.5(3) yes .
C37 C38 C43 121.4(3) yes .
C39 C38 C43 120.1(3) yes .
C38 C39 C40 121.1(3) yes .
C39 C40 C41 117.5(3) yes .
C39 C40 C44 121.6(3) yes .
C41 C40 C44 120.6(3) yes .
C40 C41 C42 124.0(3) yes .
C41 C42 C43 116.5(3) yes .
C41 C42 C48 121.6(3) yes .
C43 C42 C48 121.9(3) yes .
O4 C43 C38 117.3(3) yes .
O4 C43 C42 122.0(3) yes .
C38 C43 C42 120.7(3) yes .
C40 C44 C45 112.2(3) yes .
C40 C44 C46 107.3(3) yes .
C40 C44 C47 110.9(3) yes .
C45 C44 C46 109.1(3) yes .
C45 C44 C47 108.0(3) yes .
C46 C44 C47 109.4(3) yes .
C42 C48 C49 109.8(3) yes .
C42 C48 C50 110.0(3) yes .
C42 C48 C51 112.5(3) yes .
C49 C48 C50 110.0(3) yes .
C49 C48 C51 107.4(3) yes .
C50 C48 C51 107.1(3) yes .
O1 C52 C53 110.7(3) yes .
O1 C52 C54 109.9(3) yes .
C53 C52 C54 112.7(4) yes .
C55 C56 C57 116.4(6) yes .
C56 C57 C57 115.1(6) yes 3_776
Zr1 C1 H1A 106.975 no .
Zr1 C1 H2B 106.979 no .
C2 C1 H1A 106.981 no .
C2 C1 H2B 106.993 no .
H1A C1 H2B 106.729 no .
C1 C2 H3A 109.463 no .
C1 C2 H4B 109.467 no .
C1 C2 H5C 109.475 no .
H3A C2 H4B 109.468 no .
H3A C2 H5C 109.474 no .
H4B C2 H5C 109.481 no .
Al1 C3 H6A 108.413 no .
Al1 C3 H7B 108.411 no .
C4 C3 H6A 108.417 no .
C4 C3 H7B 108.410 no .
H6A C3 H7B 107.456 no .
C3 C4 H8A 109.467 no .
C3 C4 H9B 109.475 no .
C3 C4 H10C 109.484 no .
H8A C4 H9B 109.463 no .
H8A C4 H10C 109.464 no .
H9B C4 H10C 109.474 no .
Al1 C5 H11A 108.217 no .
Al1 C5 H12B 108.204 no .
C6 C5 H11A 108.198 no .
C6 C5 H12B 108.195 no .
H11A C5 H12B 107.347 no .
C5 C6 H13A 109.472 no .
C5 C6 H14B 109.468 no .
C5 C6 H15C 109.470 no .
H13A C6 H14B 109.478 no .
H13A C6 H15C 109.478 no .
H14B C6 H15C 109.462 no .
N1 C7 H16A 108.032 no .
N1 C7 H17B 108.039 no .
C8 C7 H16A 108.039 no .
C8 C7 H17B 108.037 no .
H16A C7 H17B 107.253 no .
C8 C9 H18 119.529 no .
C10 C9 H18 119.523 no .
C10 C11 H19 117.534 no .
C12 C11 H19 117.522 no .
C14 C15 H20A 109.465 no .
C14 C15 H21B 109.463 no .
C14 C15 H22C 109.465 no .
H20A C15 H21B 109.483 no .
H20A C15 H22C 109.488 no .
H21B C15 H22C 109.463 no .
C14 C16 H23A 109.481 no .
C14 C16 H24B 109.457 no .
C14 C16 H25C 109.454 no .
H23A C16 H24B 109.479 no .
H23A C16 H25C 109.486 no .
H24B C16 H25C 109.470 no .
C14 C17 H26A 109.484 no .
C14 C17 H27B 109.475 no .
C14 C17 H28C 109.462 no .
H26A C17 H27B 109.487 no .
H26A C17 H28C 109.459 no .
H27B C17 H28C 109.460 no .
C18 C19 H29A 109.469 no .
C18 C19 H30B 109.473 no .
C18 C19 H31C 109.469 no .
H29A C19 H30B 109.477 no .
H29A C19 H31C 109.473 no .
H30B C19 H31C 109.467 no .
C18 C20 H32A 109.473 no .
C18 C20 H33B 109.475 no .
C18 C20 H34C 109.470 no .
H32A C20 H33B 109.467 no .
H32A C20 H34C 109.470 no .
H33B C20 H34C 109.473 no .
C18 C21 H35A 109.477 no .
C18 C21 H36B 109.470 no .
C18 C21 H37C 109.471 no .
H35A C21 H36B 109.476 no .
H35A C21 H37C 109.472 no .
H36B C21 H37C 109.462 no .
N1 C22 H38A 108.700 no .
N1 C22 H39B 108.704 no .
C23 C22 H38A 108.707 no .
C23 C22 H39B 108.710 no .
H38A C22 H39B 107.617 no .
C23 C24 H40 119.238 no .
C25 C24 H40 119.247 no .
C25 C26 H41 117.982 no .
C27 C26 H41 117.979 no .
C29 C30 H42A 109.478 no .
C29 C30 H43B 109.471 no .
C29 C30 H44C 109.470 no .
H42A C30 H43B 109.471 no .
H42A C30 H44C 109.462 no .
H43B C30 H44C 109.474 no .
C29 C31 H45A 109.464 no .
C29 C31 H46B 109.475 no .
C29 C31 H47C 109.476 no .
H45A C31 H46B 109.470 no .
H45A C31 H47C 109.462 no .
H46B C31 H47C 109.480 no .
C29 C32 H48A 109.468 no .
C29 C32 H49B 109.479 no .
C29 C32 H50C 109.483 no .
H48A C32 H49B 109.464 no .
H48A C32 H50C 109.462 no .
H49B C32 H50C 109.471 no .
C33 C34 H51A 109.464 no .
C33 C34 H52B 109.474 no .
C33 C34 H53C 109.470 no .
H51A C34 H52B 109.469 no .
H51A C34 H53C 109.472 no .
H52B C34 H53C 109.477 no .
C33 C35 H54A 109.474 no .
C33 C35 H55B 109.470 no .
C33 C35 H56C 109.483 no .
H54A C35 H55B 109.462 no .
H54A C35 H56C 109.468 no .
H55B C35 H56C 109.471 no .
C33 C36 H57A 109.466 no .
C33 C36 H58B 109.465 no .
C33 C36 H59C 109.472 no .
H57A C36 H58B 109.465 no .
H57A C36 H59C 109.471 no .
H58B C36 H59C 109.489 no .
N1 C37 H60A 107.555 no .
N1 C37 H61B 107.557 no .
C38 C37 H60A 107.575 no .
C38 C37 H61B 107.568 no .
H60A C37 H61B 107.015 no .
C38 C39 H62 119.428 no .
C40 C39 H62 119.438 no .
C40 C41 H63 118.019 no .
C42 C41 H63 118.017 no .
C44 C45 H64A 109.467 no .
C44 C45 H65B 109.478 no .
C44 C45 H66C 109.476 no .
H64A C45 H65B 109.463 no .
H64A C45 H66C 109.464 no .
H65B C45 H66C 109.480 no .
C44 C46 H67A 109.466 no .
C44 C46 H68B 109.479 no .
C44 C46 H69C 109.472 no .
H67A C46 H68B 109.468 no .
H67A C46 H69C 109.463 no .
H68B C46 H69C 109.480 no .
C44 C47 H70A 109.479 no .
C44 C47 H71B 109.469 no .
C44 C47 H72C 109.475 no .
H70A C47 H71B 109.469 no .
H70A C47 H72C 109.472 no .
H71B C47 H72C 109.463 no .
C48 C49 H73A 109.470 no .
C48 C49 H74B 109.474 no .
C48 C49 H75C 109.466 no .
H73A C49 H74B 109.477 no .
H73A C49 H75C 109.475 no .
H74B C49 H75C 109.467 no .
C48 C50 H76A 109.475 no .
C48 C50 H77B 109.478 no .
C48 C50 H78C 109.468 no .
H76A C50 H77B 109.468 no .
H76A C50 H78C 109.475 no .
H77B C50 H78C 109.463 no .
C48 C51 H79A 109.477 no .
C48 C51 H80B 109.482 no .
C48 C51 H81C 109.477 no .
H79A C51 H80B 109.470 no .
H79A C51 H81C 109.467 no .
H80B C51 H81C 109.454 no .
O1 C52 H82 107.765 no .
C53 C52 H82 107.771 no .
C54 C52 H82 107.775 no .
C52 C53 H83A 109.462 no .
C52 C53 H84B 109.471 no .
C52 C53 H85C 109.462 no .
H83A C53 H84B 109.483 no .
H83A C53 H85C 109.483 no .
H84B C53 H85C 109.466 no .
C52 C54 H86A 109.466 no .
C52 C54 H87B 109.472 no .
C52 C54 H88C 109.469 no .
H86A C54 H87B 109.477 no .
H86A C54 H88C 109.472 no .
H87B C54 H88C 109.472 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zr1 Al1 3.1987(13) yes .
Zr1 O1 2.199(3) yes .
Zr1 O2 2.229(2) yes .
Zr1 O3 1.973(2) yes .
Zr1 O4 1.970(2) yes .
Zr1 N1 2.469(3) yes .
Zr1 C1 2.272(4) yes .
Al1 O1 1.831(3) yes .
Al1 O2 1.868(2) yes .
Al1 C3 1.968(4) yes .
Al1 C5 1.975(4) yes .
O1 C52 1.459(4) yes .
O2 C13 1.404(4) yes .
O3 C28 1.361(4) yes .
O4 C43 1.362(4) yes .
N1 C7 1.486(4) yes .
N1 C22 1.500(4) yes .
N1 C37 1.494(4) yes .
C1 C2 1.529(6) yes .
C3 C4 1.506(7) yes .
C5 C6 1.537(6) yes .
C7 C8 1.509(4) yes .
C8 C9 1.392(5) yes .
C8 C13 1.407(4) yes .
C9 C10 1.388(5) yes .
C10 C11 1.398(5) yes .
C10 C14 1.535(5) yes .
C11 C12 1.398(5) yes .
C12 C13 1.409(4) yes .
C12 C18 1.549(5) yes .
C14 C15 1.535(6) yes .
C14 C16 1.531(6) yes .
C14 C17 1.541(5) yes .
C18 C19 1.530(5) yes .
C18 C20 1.541(5) yes .
C18 C21 1.528(5) yes .
C22 C23 1.511(5) yes .
C23 C24 1.402(5) yes .
C23 C28 1.414(4) yes .
C24 C25 1.395(5) yes .
C25 C26 1.404(5) yes .
C25 C29 1.542(5) yes .
C26 C27 1.401(5) yes .
C27 C28 1.413(5) yes .
C27 C33 1.528(5) yes .
C29 C30 1.512(6) yes .
C29 C31 1.544(5) yes .
C29 C32 1.537(6) yes .
C33 C34 1.546(5) yes .
C33 C35 1.539(5) yes .
C33 C36 1.542(5) yes .
C37 C38 1.506(4) yes .
C38 C39 1.399(4) yes .
C38 C43 1.400(4) yes .
C39 C40 1.393(4) yes .
C40 C41 1.395(5) yes .
C40 C44 1.545(5) yes .
C41 C42 1.406(4) yes .
C42 C43 1.419(4) yes .
C42 C48 1.526(4) yes .
C44 C45 1.528(5) yes .
C44 C46 1.537(5) yes .
C44 C47 1.537(5) yes .
C48 C49 1.532(5) yes .
C48 C50 1.537(5) yes .
C48 C51 1.543(5) yes .
C52 C53 1.508(5) yes .
C52 C54 1.507(6) yes .
C55 C56 1.533(10) yes .
C56 C57 1.534(9) yes .
C57 C57 1.485(9) yes 3_776
C1 H1A 0.990 no .
C1 H2B 0.990 no .
C2 H3A 0.980 no .
C2 H4B 0.980 no .
C2 H5C 0.980 no .
C3 H6A 0.990 no .
C3 H7B 0.990 no .
C4 H8A 0.980 no .
C4 H9B 0.980 no .
C4 H10C 0.980 no .
C5 H11A 0.990 no .
C5 H12B 0.990 no .
C6 H13A 0.980 no .
C6 H14B 0.980 no .
C6 H15C 0.980 no .
C7 H16A 0.990 no .
C7 H17B 0.990 no .
C9 H18 0.950 no .
C11 H19 0.950 no .
C15 H20A 0.980 no .
C15 H21B 0.980 no .
C15 H22C 0.980 no .
C16 H23A 0.980 no .
C16 H24B 0.980 no .
C16 H25C 0.980 no .
C17 H26A 0.980 no .
C17 H27B 0.980 no .
C17 H28C 0.980 no .
C19 H29A 0.980 no .
C19 H30B 0.980 no .
C19 H31C 0.980 no .
C20 H32A 0.980 no .
C20 H33B 0.980 no .
C20 H34C 0.980 no .
C21 H35A 0.980 no .
C21 H36B 0.980 no .
C21 H37C 0.980 no .
C22 H38A 0.990 no .
C22 H39B 0.990 no .
C24 H40 0.950 no .
C26 H41 0.950 no .
C30 H42A 0.980 no .
C30 H43B 0.980 no .
C30 H44C 0.980 no .
C31 H45A 0.980 no .
C31 H46B 0.980 no .
C31 H47C 0.980 no .
C32 H48A 0.980 no .
C32 H49B 0.980 no .
C32 H50C 0.980 no .
C34 H51A 0.980 no .
C34 H52B 0.980 no .
C34 H53C 0.980 no .
C35 H54A 0.980 no .
C35 H55B 0.980 no .
C35 H56C 0.980 no .
C36 H57A 0.980 no .
C36 H58B 0.980 no .
C36 H59C 0.980 no .
C37 H60A 0.990 no .
C37 H61B 0.990 no .
C39 H62 0.950 no .
C41 H63 0.950 no .
C45 H64A 0.980 no .
C45 H65B 0.980 no .
C45 H66C 0.980 no .
C46 H67A 0.980 no .
C46 H68B 0.980 no .
C46 H69C 0.980 no .
C47 H70A 0.980 no .
C47 H71B 0.980 no .
C47 H72C 0.980 no .
C49 H73A 0.980 no .
C49 H74B 0.980 no .
C49 H75C 0.980 no .
C50 H76A 0.980 no .
C50 H77B 0.980 no .
C50 H78C 0.980 no .
C51 H79A 0.980 no .
C51 H80B 0.980 no .
C51 H81C 0.980 no .
C52 H82 1.000 no .
C53 H83A 0.980 no .
C53 H84B 0.980 no .
C53 H85C 0.980 no .
C54 H86A 0.980 no .
C54 H87B 0.980 no .
C54 H88C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zr1 C8 3.509(4) no .
Al1 C53 3.203(5) no .
O1 C22 3.195(4) no .
O2 C6 3.581(5) no .
O2 C7 2.793(4) no .
O2 C18 3.081(4) no .
O2 C19 3.018(4) no .
O2 C20 3.462(5) no .
O3 C22 2.859(4) no .
O3 C33 2.919(4) no .
O3 C34 3.039(5) no .
O3 C35 3.048(4) no .
O3 C37 3.272(4) no .
O3 C52 3.184(4) no .
O4 C7 3.560(4) no .
O4 C8 3.287(4) no .
O4 C13 3.195(4) no .
O4 C37 2.822(4) no .
O4 C48 2.949(4) no .
O4 C49 3.098(5) no .
O4 C50 3.021(4) no .
N1 C9 3.576(4) no .
N1 C13 3.250(4) no .
N1 C28 3.037(4) no .
N1 C43 3.147(4) no .
C4 C5 3.572(7) no .
C5 C53 3.571(6) no .
C6 C13 3.528(5) no .
C7 C38 3.106(4) no .
C8 C11 2.742(5) no .
C8 C37 3.198(4) no .
C8 C38 3.142(4) no .
C8 C43 3.333(4) no .
C9 C12 2.832(5) no .
C9 C15 2.866(5) no .
C9 C16 3.514(6) no .
C9 C38 3.312(4) no .
C10 C13 2.813(5) no .
C11 C16 3.096(5) no .
C11 C17 3.048(5) no .
C11 C20 3.410(5) no .
C11 C21 2.831(6) no .
C13 C19 3.157(5) no .
C13 C20 3.221(5) no .
C23 C26 2.768(5) no .
C23 C37 2.846(5) no .
C24 C27 2.825(5) no .
C24 C30 2.889(5) no .
C24 C32 3.529(5) no .
C25 C28 2.831(4) no .
C26 C31 2.973(5) no .
C26 C32 3.144(5) no .
C26 C34 3.596(5) no .
C26 C36 2.862(5) no .
C28 C34 3.091(5) no .
C28 C35 3.133(5) no .
C28 C37 3.246(5) no .
C38 C41 2.762(4) no .
C39 C42 2.826(4) no .
C39 C45 2.892(5) no .
C39 C46 3.420(5) no .
C40 C43 2.822(4) no .
C41 C46 3.154(5) no .
C41 C47 2.995(5) no .
C41 C49 3.595(5) no .
C41 C51 2.862(5) no .
C43 C49 3.123(5) no .
C43 C50 3.091(5) no .
C21 C47 3.556(6) no 2_645
C47 C21 3.556(6) no 2_655
Zr1 H3A 3.4681 no .
Zr1 H4B 3.4772 no .
Zr1 H17B 3.5169 no .
Zr1 H29A 3.4764 no .
Zr1 H38A 3.2322 no .
Zr1 H52B 3.5019 no .
Zr1 H60A 3.3796 no .
Zr1 H82 3.3341 no .
Zr1 H86A 3.3502 no .
Al1 H8A 3.0911 no .
Al1 H9B 3.0866 no .
Al1 H13A 3.1388 no .
Al1 H14B 3.1407 no .
Al1 H17B 3.0243 no .
Al1 H29A 3.1635 no .
Al1 H32A 2.9237 no .
Al1 H38A 3.5361 no .
Al1 H83A 2.8724 no .
Al1 H84B 3.2429 no .
Al1 H87B 3.4981 no .
O1 H1A 3.0903 no .
O1 H7B 3.0085 no .
O1 H12B 3.1939 no .
O1 H17B 3.2225 no .
O1 H38A 2.5095 no .
O1 H83A 2.6422 no .
O1 H84B 2.6426 no .
O1 H85C 3.2812 no .
O1 H86A 2.6268 no .
O1 H87B 2.6282 no .
O1 H88C 3.2721 no .
O2 H1A 3.4093 no .
O2 H2B 3.4106 no .
O2 H6A 3.2321 no .
O2 H7B 3.5544 no .
O2 H12B 3.4710 no .
O2 H14B 3.1898 no .
O2 H17B 2.6896 no .
O2 H29A 2.2874 no .
O2 H30B 3.4434 no .
O2 H32A 2.9015 no .
O3 H3A 3.3677 no .
O3 H38A 3.0071 no .
O3 H51A 3.5271 no .
O3 H52B 2.3833 no .
O3 H54A 2.3948 no .
O3 H55B 3.5384 no .
O3 H60A 2.7939 no .
O3 H82 2.6682 no .
O3 H86A 3.1053 no .
O4 H2B 3.1392 no .
O4 H52B 3.3722 no .
O4 H60A 2.9896 no .
O4 H73A 3.5913 no .
O4 H74B 2.4485 no .
O4 H76A 2.3478 no .
O4 H77B 3.4874 no .
C1 H29A 2.9999 no .
C1 H76A 3.4097 no .
C1 H86A 3.0458 no .
C2 H52B 3.5981 no .
C2 H54A 3.1326 no .
C2 H76A 3.4534 no .
C2 H86A 3.2109 no .
C3 H1A 3.4525 no .
C3 H11A 3.3467 no .
C3 H29A 3.0603 no .
C3 H32A 2.8922 no .
C3 H83A 3.2160 no .
C3 H87B 3.1637 no .
C4 H11A 3.1424 no .
C4 H83A 3.1583 no .
C5 H8A 3.2309 no .
C5 H9B 3.5491 no .
C5 H17B 2.6917 no .
C5 H32A 3.4826 no .
C5 H83A 3.2535 no .
C5 H84B 3.1349 no .
C6 H17B 3.0198 no .
C6 H32A 3.1087 no .
C6 H34C 3.5729 no .
C7 H12B 3.1793 no .
C7 H14B 3.0858 no .
C7 H18 2.6416 no .
C7 H38A 2.6478 no .
C7 H39B 2.5000 no .
C7 H60A 3.2842 no .
C7 H61B 2.6023 no .
C8 H14B 2.8358 no .
C8 H61B 3.5105 no .
C9 H14B 3.4784 no .
C9 H16A 2.5115 no .
C9 H17B 3.1333 no .
C9 H19 3.2267 no .
C9 H20A 2.7949 no .
C9 H22C 2.7419 no .
C9 H24B 3.3796 no .
C10 H20A 2.7149 no .
C10 H21B 3.3782 no .
C10 H22C 2.7462 no .
C10 H23A 2.6706 no .
C10 H24B 2.6753 no .
C10 H25C 3.3430 no .
C10 H26A 2.7259 no .
C10 H27B 3.3765 no .
C10 H28C 2.7244 no .
C11 H18 3.2400 no .
C11 H23A 2.7971 no .
C11 H24B 3.3757 no .
C11 H26A 2.7602 no .
C11 H28C 3.2781 no .
C11 H34C 3.2039 no .
C11 H36B 2.8858 no .
C11 H37C 2.5917 no .
C11 H73A 3.3011 no .
C12 H14B 3.4352 no .
C12 H29A 2.7001 no .
C12 H30B 2.8301 no .
C12 H31C 3.3988 no .
C12 H32A 2.6900 no .
C12 H33B 3.3445 no .
C12 H34C 2.6365 no .
C12 H35A 3.3925 no .
C12 H36B 2.7762 no .
C12 H37C 2.7169 no .
C12 H73A 3.4414 no .
C12 H74B 3.1937 no .
C13 H14B 2.8249 no .
C13 H16A 3.3136 no .
C13 H17B 2.7071 no .
C13 H18 3.2809 no .
C13 H19 3.2337 no .
C13 H29A 2.8201 no .
C13 H30B 3.4604 no .
C13 H32A 2.9695 no .
C13 H34C 3.4442 no .
C13 H74B 3.3970 no .
C14 H18 2.7264 no .
C14 H19 2.6564 no .
C15 H18 2.4838 no .
C15 H23A 3.3413 no .
C15 H24B 2.6795 no .
C15 H25C 2.6613 no .
C15 H26A 3.3371 no .
C15 H27B 2.6434 no .
C15 H28C 2.6804 no .
C15 H65B 3.5821 no .
C15 H70A 3.5776 no .
C16 H19 2.9917 no .
C16 H20A 3.3401 no .
C16 H21B 2.6898 no .
C16 H22C 2.6535 no .
C16 H26A 2.6908 no .
C16 H27B 2.6940 no .
C16 H28C 3.3543 no .
C16 H70A 3.2195 no .
C17 H19 2.7886 no .
C17 H20A 2.6920 no .
C17 H21B 2.6291 no .
C17 H22C 3.3377 no .
C17 H23A 2.7019 no .
C17 H24B 3.3561 no .
C17 H25C 2.6776 no .
C18 H6A 3.5500 no .
C18 H19 2.6387 no .
C18 H74B 3.5661 no .
C19 H2B 3.0554 no .
C19 H6A 3.0473 no .
C19 H32A 2.7062 no .
C19 H33B 2.7069 no .
C19 H34C 3.3626 no .
C19 H35A 2.6252 no .
C19 H36B 2.6272 no .
C19 H37C 3.3110 no .
C19 H74B 3.1073 no .
C20 H6A 2.9713 no .
C20 H13A 3.1043 no .
C20 H19 3.5268 no .
C20 H29A 2.7732 no .
C20 H30B 3.3597 no .
C20 H31C 2.6390 no .
C20 H35A 2.6386 no .
C20 H36B 3.3327 no .
C20 H37C 2.6664 no .
C21 H19 2.3890 no .
C21 H29A 3.3089 no .
C21 H30B 2.5856 no .
C21 H31C 2.6692 no .
C21 H32A 3.3293 no .
C21 H33B 2.6229 no .
C21 H34C 2.6893 no .
C22 H16A 2.6741 no .
C22 H17B 2.4469 no .
C22 H40 2.6317 no .
C22 H60A 2.5426 no .
C22 H61B 2.5716 no .
C22 H82 3.1012 no .
C23 H60A 2.3993 no .
C23 H61B 3.0689 no .
C23 H82 3.0217 no .
C24 H38A 3.0428 no .
C24 H39B 2.5198 no .
C24 H41 3.2413 no .
C24 H42A 2.7381 no .
C24 H44C 2.8486 no .
C24 H48A 3.4120 no .
C24 H60A 3.1918 no .
C24 H61B 3.5820 no .
C25 H42A 2.6711 no .
C25 H43B 3.3748 no .
C25 H44C 2.8017 no .
C25 H45A 3.3645 no .
C25 H46B 2.7233 no .
C25 H47C 2.6768 no .
C25 H48A 2.7022 no .
C25 H49B 3.3499 no .
C25 H50C 2.6536 no .
C26 H40 3.2503 no .
C26 H46B 3.2027 no .
C26 H47C 2.6436 no .
C26 H48A 3.4708 no .
C26 H50C 2.8295 no .
C26 H51A 3.5037 no .
C26 H55B 3.5337 no .
C26 H57A 2.7740 no .
C26 H58B 2.7601 no .
C27 H51A 2.7075 no .
C27 H52B 2.7059 no .
C27 H53C 3.3623 no .
C27 H54A 2.7062 no .
C27 H55B 2.7084 no .
C27 H56C 3.3615 no .
C27 H57A 2.7543 no .
C27 H58B 2.7510 no .
C27 H59C 3.3890 no .
C27 H60A 3.3912 no .
C28 H38A 2.9065 no .
C28 H39B 3.3374 no .
C28 H40 3.2887 no .
C28 H41 3.2545 no .
C28 H51A 3.3381 no .
C28 H52B 2.7983 no .
C28 H54A 2.8458 no .
C28 H55B 3.4004 no .
C28 H60A 2.5551 no .
C28 H82 2.8736 no .
C29 H40 2.7279 no .
C29 H41 2.6758 no .
C30 H40 2.5164 no .
C30 H45A 2.6697 no .
C30 H46B 2.6724 no .
C30 H47C 3.3321 no .
C30 H48A 2.6816 no .
C30 H49B 2.6810 no .
C30 H50C 3.3373 no .
C31 H41 2.7181 no .
C31 H42A 2.7447 no .
C31 H43B 2.5878 no .
C31 H44C 3.3318 no .
C31 H48A 3.3482 no .
C31 H49B 2.6614 no .
C31 H50C 2.6850 no .
C32 H41 3.0296 no .
C32 H42A 3.3381 no .
C32 H43B 2.7394 no .
C32 H44C 2.6145 no .
C32 H45A 2.6677 no .
C32 H46B 3.3471 no .
C32 H47C 2.6812 no .
C33 H41 2.6868 no .
C34 H54A 2.7347 no .
C34 H55B 3.3780 no .
C34 H56C 2.7050 no .
C34 H57A 3.3316 no .
C34 H58B 2.6498 no .
C34 H59C 2.6370 no .
C35 H3A 3.1099 no .
C35 H51A 3.3766 no .
C35 H52B 2.7375 no .
C35 H53C 2.7054 no .
C35 H57A 2.6606 no .
C35 H58B 3.3330 no .
C35 H59C 2.6417 no .
C35 H86A 3.5649 no .
C36 H41 2.4469 no .
C36 H51A 2.6616 no .
C36 H52B 3.3305 no .
C36 H53C 2.6274 no .
C36 H54A 3.3332 no .
C36 H55B 2.6720 no .
C36 H56C 2.6295 no .
C37 H16A 2.5159 no .
C37 H17B 3.2693 no .
C37 H38A 3.2732 no .
C37 H39B 2.6759 no .
C37 H62 2.6222 no .
C38 H16A 3.1958 no .
C38 H18 3.2689 no .
C39 H18 3.3233 no .
C39 H22C 3.4942 no .
C39 H60A 2.9516 no .
C39 H61B 2.4926 no .
C39 H63 3.2374 no .
C39 H64A 2.6946 no .
C39 H65B 2.9109 no .
C39 H68B 3.2283 no .
C40 H22C 3.5309 no .
C40 H24B 3.2346 no .
C40 H64A 2.7436 no .
C40 H65B 2.7429 no .
C40 H66C 3.3900 no .
C40 H67A 2.6598 no .
C40 H68B 2.6558 no .
C40 H69C 3.3399 no .
C40 H70A 2.7286 no .
C40 H71B 2.7238 no .
C40 H72C 3.3815 no .
C41 H24B 3.0164 no .
C41 H62 3.2465 no .
C41 H67A 2.8677 no .
C41 H68B 3.4457 no .
C41 H70A 3.1837 no .
C41 H71B 2.7073 no .
C41 H73A 3.5038 no .
C41 H77B 3.5246 no .
C41 H79A 2.7708 no .
C41 H80B 2.7595 no .
C42 H24B 3.4759 no .
C42 H73A 2.6887 no .
C42 H74B 2.6911 no .
C42 H75C 3.3490 no .
C42 H76A 2.6943 no .
C42 H77B 2.6999 no .
C42 H78C 3.3542 no .
C42 H79A 2.7505 no .
C42 H80B 2.7477 no .
C42 H81C 3.3864 no .
C43 H60A 2.8364 no .
C43 H61B 3.3131 no .
C43 H62 3.2783 no .
C43 H63 3.2592 no .
C43 H73A 3.3820 no .
C43 H74B 2.8327 no .
C43 H76A 2.7928 no .
C43 H77B 3.3365 no .
C44 H62 2.7170 no .
C44 H63 2.6762 no .
C45 H22C 3.5766 no .
C45 H62 2.5160 no .
C45 H67A 3.3454 no .
C45 H68B 2.6965 no .
C45 H69C 2.6666 no .
C45 H70A 2.6843 no .
C45 H71B 3.3327 no .
C45 H72C 2.6389 no .
C46 H62 3.5793 no .
C46 H63 3.1038 no .
C46 H64A 2.6689 no .
C46 H65B 3.3473 no .
C46 H66C 2.6894 no .
C46 H70A 3.3568 no .
C46 H71B 2.6806 no .
C46 H72C 2.7043 no .
C47 H24B 3.3066 no .
C47 H63 2.7033 no .
C47 H64A 3.3345 no .
C47 H65B 2.6791 no .
C47 H66C 2.6398 no .
C47 H67A 2.6929 no .
C47 H68B 3.3568 no .
C47 H69C 2.6920 no .
C48 H63 2.6916 no .
C49 H30B 2.9682 no .
C49 H36B 3.4919 no .
C49 H76A 2.7125 no .
C49 H77B 3.3599 no .
C49 H78C 2.6909 no .
C49 H79A 3.3332 no .
C49 H80B 2.6651 no .
C49 H81C 2.6482 no .
C50 H4B 3.5174 no .
C50 H73A 3.3608 no .
C50 H74B 2.7082 no .
C50 H75C 2.6929 no .
C50 H79A 2.6605 no .
C50 H80B 3.3343 no .
C50 H81C 2.6489 no .
C51 H63 2.4446 no .
C51 H73A 2.6750 no .
C51 H74B 3.3349 no .
C51 H75C 2.6329 no .
C51 H76A 3.3353 no .
C51 H77B 2.6698 no .
C51 H78C 2.6364 no .
C52 H7B 3.4849 no .
C52 H38A 2.8194 no .
C53 H9B 3.3692 no .
C53 H11A 3.4295 no .
C53 H12B 3.3712 no .
C53 H38A 3.2358 no .
C53 H86A 3.3452 no .
C53 H87B 2.7375 no .
C53 H88C 2.6813 no .
C54 H1A 3.1857 no .
C54 H3A 3.5017 no .
C54 H7B 3.2217 no .
C54 H54A 3.5336 no .
C54 H83A 2.7353 no .
C54 H84B 3.3450 no .
C54 H85C 2.6838 no .
H1A H3A 2.3603 no .
H1A H4B 2.8455 no .
H1A H5C 2.3203 no .
H1A H6A 3.5745 no .
H1A H7B 2.7961 no .
H1A H29A 2.8510 no .
H1A H86A 2.6753 no .
H1A H87B 2.9411 no .
H2B H3A 2.8458 no .
H2B H4B 2.3537 no .
H2B H5C 2.3268 no .
H2B H29A 2.5215 no .
H2B H30B 2.7572 no .
H2B H31C 3.5177 no .
H2B H74B 2.8931 no .
H2B H76A 3.0747 no .
H3A H52B 3.4465 no .
H3A H54A 2.3288 no .
H3A H56C 3.0635 no .
H3A H86A 2.5478 no .
H4B H52B 3.0176 no .
H4B H53C 3.5147 no .
H4B H54A 3.2187 no .
H4B H76A 2.7034 no .
H4B H78C 3.5482 no .
H6A H8A 2.3474 no .
H6A H9B 2.8415 no .
H6A H10C 2.3303 no .
H6A H29A 2.4896 no .
H6A H31C 2.9032 no .
H6A H32A 2.2696 no .
H6A H33B 2.9737 no .
H7B H8A 2.8410 no .
H7B H9B 2.3506 no .
H7B H10C 2.3271 no .
H7B H29A 3.2011 no .
H7B H83A 3.2108 no .
H7B H86A 3.5609 no .
H7B H87B 2.4077 no .
H8A H11A 2.7318 no .
H8A H13A 3.2727 no .
H8A H32A 3.2797 no .
H9B H11A 2.9826 no .
H9B H83A 2.4000 no .
H9B H87B 3.3953 no .
H11A H13A 2.3760 no .
H11A H14B 2.8627 no .
H11A H15C 2.3525 no .
H11A H83A 2.9341 no .
H11A H84B 3.0621 no .
H12B H13A 2.8627 no .
H12B H14B 2.3745 no .
H12B H15C 2.3538 no .
H12B H17B 2.1914 no .
H12B H38A 2.9671 no .
H12B H83A 3.3179 no .
H12B H84B 2.7103 no .
H13A H32A 2.4690 no .
H13A H34C 2.8702 no .
H14B H16A 3.4627 no .
H14B H17B 2.4914 no .
H14B H32A 3.1261 no .
H14B H34C 3.3951 no .
H15C H17B 3.4898 no .
H16A H18 2.2860 no .
H16A H38A 3.0920 no .
H16A H39B 2.4014 no .
H16A H60A 3.4094 no .
H16A H61B 2.2834 no .
H17B H18 3.3406 no .
H17B H38A 2.3201 no .
H17B H39B 2.5261 no .
H17B H61B 3.3971 no .
H18 H20A 2.3019 no .
H18 H21B 3.4495 no .
H18 H22C 2.2112 no .
H18 H24B 3.5235 no .
H18 H61B 3.4795 no .
H18 H62 3.3421 no .
H19 H23A 2.4655 no .
H19 H24B 3.4778 no .
H19 H26A 2.2260 no .
H19 H28C 3.1641 no .
H19 H34C 3.2503 no .
H19 H35A 3.3341 no .
H19 H36B 2.4012 no .
H19 H37C 1.9526 no .
H19 H73A 3.3461 no .
H20A H24B 3.5641 no .
H20A H25C 3.5676 no .
H20A H26A 3.5911 no .
H20A H27B 2.9578 no .
H20A H28C 2.5194 no .
H21B H23A 3.5774 no .
H21B H24B 2.9916 no .
H21B H25C 2.4905 no .
H21B H26A 3.5257 no .
H21B H27B 2.4123 no .
H21B H28C 2.9202 no .
H21B H70A 3.4364 no .
H22C H23A 3.5585 no .
H22C H24B 2.4711 no .
H22C H25C 2.9111 no .
H22C H27B 3.5308 no .
H22C H28C 3.5888 no .
H22C H62 3.4688 no .
H22C H65B 2.7049 no .
H22C H70A 2.9802 no .
H23A H26A 2.5175 no .
H23A H27B 2.9935 no .
H23A H28C 3.5920 no .
H23A H73A 3.0531 no .
H24B H26A 3.5917 no .
H24B H27B 3.5825 no .
H24B H63 3.1146 no .
H24B H70A 2.5952 no .
H24B H71B 3.3105 no .
H24B H73A 3.2969 no .
H24B H80B 3.5466 no .
H25C H26A 2.9530 no .
H25C H27B 2.4947 no .
H25C H28C 3.5751 no .
H25C H70A 3.0011 no .
H26A H37C 3.4245 no .
H29A H32A 2.6028 no .
H29A H33B 3.0889 no .
H29A H35A 3.5439 no .
H29A H36B 3.5061 no .
H29A H74B 3.2022 no .
H30B H33B 3.5612 no .
H30B H35A 2.8402 no .
H30B H36B 2.3809 no .
H30B H37C 3.4969 no .
H30B H73A 3.1939 no .
H30B H74B 2.3687 no .
H30B H75C 2.9018 no .
H31C H32A 2.8883 no .
H31C H33B 2.4597 no .
H31C H34C 3.5476 no .
H31C H35A 2.4684 no .
H31C H36B 2.9655 no .
H31C H37C 3.5604 no .
H32A H35A 3.5231 no .
H32A H37C 3.5758 no .
H33B H35A 2.4077 no .
H33B H36B 3.5238 no .
H33B H37C 2.9038 no .
H34C H35A 2.9608 no .
H34C H36B 3.5875 no .
H34C H37C 2.5086 no .
H36B H73A 3.0272 no .
H36B H74B 3.4178 no .
H36B H75C 3.4712 no .
H38A H40 3.1526 no .
H38A H60A 3.4236 no .
H38A H61B 3.4985 no .
H38A H82 2.4340 no .
H38A H84B 2.6950 no .
H39B H40 2.2877 no .
H39B H60A 2.9339 no .
H39B H61B 2.4475 no .
H40 H42A 2.2791 no .
H40 H43B 3.4843 no .
H40 H44C 2.3033 no .
H40 H48A 3.4866 no .
H41 H45A 3.5543 no .
H41 H46B 3.1007 no .
H41 H47C 2.1113 no .
H41 H48A 3.5526 no .
H41 H50C 2.4966 no .
H41 H57A 2.2062 no .
H41 H58B 2.2459 no .
H41 H59C 3.4144 no .
H42A H45A 3.0619 no .
H42A H46B 2.5710 no .
H42A H48A 3.5418 no .
H43B H45A 2.4001 no .
H43B H46B 2.8348 no .
H43B H47C 3.5001 no .
H43B H48A 3.0549 no .
H43B H49B 2.5652 no .
H44C H45A 3.5227 no .
H44C H46B 3.5990 no .
H44C H48A 2.4319 no .
H44C H49B 2.8689 no .
H44C H50C 3.5224 no .
H45A H48A 3.5614 no .
H45A H49B 2.4612 no .
H45A H50C 2.9599 no .
H46B H49B 3.5580 no .
H46B H50C 3.5824 no .
H47C H48A 3.5828 no .
H47C H49B 2.9450 no .
H47C H50C 2.5011 no .
H47C H58B 3.4707 no .
H51A H56C 3.5920 no .
H51A H57A 3.5624 no .
H51A H58B 2.4655 no .
H51A H59C 2.9337 no .
H52B H54A 2.5760 no .
H52B H56C 3.0061 no .
H52B H58B 3.5572 no .
H52B H59C 3.5314 no .
H52B H60A 3.3984 no .
H52B H76A 3.2809 no .
H53C H54A 3.0026 no .
H53C H55B 3.5942 no .
H53C H56C 2.5099 no .
H53C H57A 3.5301 no .
H53C H58B 2.9024 no .
H53C H59C 2.4152 no .
H54A H57A 3.5682 no .
H54A H59C 3.5338 no .
H54A H82 3.5047 no .
H54A H86A 2.7008 no .
H55B H57A 2.4839 no .
H55B H58B 3.5714 no .
H55B H59C 2.9442 no .
H56C H57A 2.9096 no .
H56C H58B 3.5300 no .
H56C H59C 2.4183 no .
H60A H62 3.1055 no .
H61B H62 2.2584 no .
H62 H64A 2.1078 no .
H62 H65B 2.4938 no .
H62 H66C 3.4688 no .
H62 H68B 3.2885 no .
H63 H67A 2.6106 no .
H63 H70A 3.0115 no .
H63 H71B 2.1328 no .
H63 H72C 3.5755 no .
H63 H79A 2.2312 no .
H63 H80B 2.2134 no .
H63 H81C 3.4119 no .
H64A H67A 3.5729 no .
H64A H68B 2.4985 no .
H64A H69C 2.9249 no .
H64A H70A 3.5861 no .
H64A H72C 3.5329 no .
H65B H68B 3.5833 no .
H65B H69C 3.5706 no .
H65B H70A 2.5124 no .
H65B H71B 3.5820 no .
H65B H72C 2.9355 no .
H66C H67A 3.5740 no .
H66C H68B 2.9992 no .
H66C H69C 2.4882 no .
H66C H70A 2.9449 no .
H66C H71B 3.5305 no .
H66C H72C 2.4215 no .
H67A H70A 3.5813 no .
H67A H71B 2.4951 no .
H67A H72C 2.9926 no .
H68B H71B 3.5780 no .
H68B H72C 3.5954 no .
H69C H70A 3.5920 no .
H69C H71B 2.9562 no .
H69C H72C 2.5196 no .
H73A H78C 3.5829 no .
H73A H79A 3.5726 no .
H73A H80B 2.4894 no .
H73A H81C 2.9510 no .
H74B H76A 2.5397 no .
H74B H78C 2.9804 no .
H74B H80B 3.5723 no .
H74B H81C 3.5396 no .
H75C H76A 2.9897 no .
H75C H77B 3.5820 no .
H75C H78C 2.5000 no .
H75C H79A 3.5324 no .
H75C H80B 2.9142 no .
H75C H81C 2.4262 no .
H76A H79A 3.5668 no .
H76A H81C 3.5424 no .
H77B H79A 2.4792 no .
H77B H80B 3.5681 no .
H77B H81C 2.9463 no .
H78C H79A 2.9145 no .
H78C H80B 3.5369 no .
H78C H81C 2.4309 no .
H82 H83A 2.8457 no .
H82 H84B 2.3233 no .
H82 H85C 2.3503 no .
H82 H86A 2.3205 no .
H82 H87B 2.8448 no .
H82 H88C 2.3513 no .
H83A H87B 2.6008 no .
H83A H88C 3.0003 no .
H84B H88C 3.5615 no .
H85C H86A 3.5623 no .
H85C H87B 3.0073 no .
H85C H88C 2.4845 no .
C2 H27B 3.5563 no 1_655
C2 H35A 3.0835 no 2_755
C3 H78C 3.2031 no 2_745
C3 H81C 3.5707 no 2_745
C4 H46B 3.3290 no 1_545
C4 H47C 3.1735 no 1_545
C4 H50C 3.1070 no 3_866
C4 H58B 3.5018 no 1_545
C5 H61B 3.4714 no 3_766
C5 H62 3.5696 no 3_766
C6 H39B 3.4366 no 3_766
C6 H40 3.5628 no 3_766
C6 H42A 3.5387 no 3_766
C6 H61B 2.9260 no 3_766
C7 H16A 2.9231 no 3_766
C7 H17B 3.3484 no 3_766
C7 H39B 3.3373 no 3_766
C8 H39B 3.4637 no 3_766
C9 H39B 3.2531 no 3_766
C15 H54A 3.5808 no 1_455
C15 H55B 3.2542 no 1_455
C15 H56C 3.5341 no 1_455
C15 H84B 3.2894 no 3_766
C15 H86A 3.5554 no 1_455
C15 H88C 3.4636 no 1_455
C16 H67A 3.2812 no 2_645
C16 H69C 3.4172 no 2_645
C17 H44C 3.1537 no 3_766
C17 H48A 3.5102 no 3_766
C17 H71B 3.5511 no 2_645
C17 H79A 3.4385 no 2_645
C19 H53C 3.2588 no 2_745
C19 H77B 3.1884 no 2_745
C19 H78C 3.4248 no 2_745
C21 H4B 3.5116 no 2_745
C21 H53C 3.4448 no 2_745
C21 H56C 3.6000 no 2_745
C21 H70A 3.3366 no 2_645
C21 H71B 3.4496 no 2_645
C21 H72C 3.2936 no 2_645
C22 H16A 3.5258 no 3_766
C27 H85C 3.5435 no 3_866
C30 H28C 3.3633 no 3_766
C30 H34C 3.5107 no 3_766
C31 H8A 3.2811 no 1_565
C31 H9B 3.3405 no 1_565
C31 H57A 3.3876 no 3_876
C31 H64A 3.5972 no 3_776
C31 H66C 3.3670 no 3_776
C32 H9B 3.3143 no 3_866
C32 H10C 3.4007 no 3_866
C32 H28C 3.5975 no 3_766
C32 H81C 3.1660 no 4_565
C32 H87B 3.4387 no 3_866
C34 H30B 3.3600 no 2_755
C34 H75C 3.5106 no 2_755
C35 H21B 2.8664 no 1_655
C35 H65B 3.5651 no 1_655
C35 H85C 3.3300 no 3_866
C36 H10C 3.5631 no 1_565
C36 H45A 3.3856 no 3_876
C36 H49B 3.3095 no 3_876
C36 H66C 3.2689 no 1_655
C36 H75C 3.5946 no 2_755
C37 H15C 3.1149 no 3_766
C45 H43B 3.5033 no 3_776
C45 H45A 3.0397 no 3_776
C45 H57A 3.5436 no 1_455
C45 H59C 3.5412 no 1_455
C46 H23A 3.2276 no 2_655
C46 H25C 3.4578 no 2_655
C46 H43B 3.5293 no 3_776
C47 H19 3.4252 no 2_655
C47 H23A 3.2477 no 2_655
C47 H36B 3.0593 no 2_655
C47 H37C 3.2169 no 2_655
C47 H56C 3.3748 no 1_455
C50 H6A 3.3848 no 2_755
C50 H29A 3.5689 no 2_755
C50 H31C 2.8469 no 2_755
C51 H7B 3.5238 no 2_755
C51 H48A 3.4711 no 4_464
C51 H49B 3.2857 no 4_464
C53 H20A 3.5047 no 3_766
C53 H55B 3.0963 no 3_866
C54 H21B 3.4254 no 1_655
C54 H27B 3.3276 no 1_655
C54 H28C 3.4769 no 1_655
C54 H48A 3.4052 no 3_866
C55 H8A 3.2208 no 1_565
C55 H51A 3.5398 no .
C55 H60A 3.1246 no .
C55 H68B 3.4663 no .
C56 H13A 3.2913 no 1_565
C56 H15C 3.1810 no 3_766
C56 H62 3.3828 no .
C56 H64A 3.2810 no .
C56 H68B 3.2762 no .
C57 H13A 2.9788 no 1_565
C57 H13A 3.2241 no 3_766
C57 H15C 3.4672 no 1_565
C57 H15C 3.1372 no 3_766
C57 H42A 3.4904 no .
C57 H46B 3.0466 no .
H1A H77B 3.0584 no 2_745
H1A H79A 3.2735 no 2_745
H2B H77B 3.2504 no 2_745
H3A H21B 3.0031 no 1_655
H3A H25C 3.2787 no 1_655
H3A H27B 2.9957 no 1_655
H3A H35A 3.0773 no 2_755
H4B C21 3.5116 no 2_755
H4B H31C 2.7579 no 2_755
H4B H33B 3.3439 no 2_755
H4B H35A 2.5960 no 2_755
H5C H25C 3.5067 no 1_655
H5C H27B 3.3121 no 1_655
H5C H33B 3.4664 no 2_755
H5C H35A 3.0772 no 2_755
H5C H67A 3.1450 no 2_745
H6A C50 3.3848 no 2_745
H6A H77B 3.3827 no 2_745
H6A H78C 2.5614 no 2_745
H6A H81C 3.5969 no 2_745
H7B C51 3.5238 no 2_745
H7B H48A 3.3633 no 3_866
H7B H50C 3.5188 no 3_866
H7B H77B 3.4399 no 2_745
H7B H78C 2.9942 no 2_745
H7B H79A 3.3124 no 2_745
H7B H81C 2.8944 no 2_745
H8A C31 3.2811 no 1_545
H8A C55 3.2208 no 1_545
H8A H46B 2.7154 no 1_545
H8A H47C 3.0199 no 1_545
H9B C31 3.3405 no 1_545
H9B C32 3.3143 no 3_866
H9B H45A 3.4961 no 1_545
H9B H46B 3.2108 no 1_545
H9B H47C 2.8025 no 1_545
H9B H48A 3.4413 no 3_866
H9B H49B 3.5729 no 3_866
H9B H50C 2.5152 no 3_866
H10C C32 3.4007 no 3_866
H10C C36 3.5631 no 1_545
H10C H41 3.5850 no 1_545
H10C H46B 3.5844 no 1_545
H10C H47C 3.1696 no 1_545
H10C H49B 3.1980 no 3_866
H10C H50C 2.8691 no 3_866
H10C H58B 2.5910 no 1_545
H10C H78C 3.4359 no 2_745
H10C H81C 3.1602 no 2_745
H11A H62 3.2751 no 3_766
H11A H64A 3.2176 no 3_766
H11A H65B 3.4643 no 3_766
H12B H16A 2.9421 no 3_766
H12B H18 3.2976 no 3_766
H12B H61B 3.0535 no 3_766
H12B H62 3.1948 no 3_766
H13A C56 3.2913 no 1_545
H13A C57 2.9788 no 1_545
H13A C57 3.2241 no 3_766
H13A H42A 3.1566 no 3_766
H14B H16A 3.4785 no 3_766
H14B H39B 2.7927 no 3_766
H14B H40 3.0123 no 3_766
H14B H42A 3.3796 no 3_766
H14B H61B 3.0224 no 3_766
H15C C37 3.1149 no 3_766
H15C C56 3.1810 no 3_766
H15C C57 3.4672 no 1_545
H15C C57 3.1372 no 3_766
H15C H16A 3.5692 no 3_766
H15C H39B 3.2073 no 3_766
H15C H40 3.3607 no 3_766
H15C H42A 3.5037 no 3_766
H15C H60A 3.3101 no 3_766
H15C H61B 2.1704 no 3_766
H15C H62 2.9822 no 3_766
H16A C7 2.9231 no 3_766
H16A C22 3.5258 no 3_766
H16A H12B 2.9421 no 3_766
H16A H14B 3.4785 no 3_766
H16A H15C 3.5692 no 3_766
H16A H16A 2.4572 no 3_766
H16A H17B 2.4826 no 3_766
H16A H38A 3.4911 no 3_766
H16A H39B 2.8520 no 3_766
H17B C7 3.3484 no 3_766
H17B H16A 2.4826 no 3_766
H17B H17B 3.3722 no 3_766
H17B H39B 3.1916 no 3_766
H18 H12B 3.2976 no 3_766
H18 H38A 3.2793 no 3_766
H18 H39B 2.9875 no 3_766
H19 C47 3.4252 no 2_645
H19 H71B 2.8437 no 2_645
H19 H72C 3.1791 no 2_645
H20A C53 3.5047 no 3_766
H20A H38A 3.2499 no 3_766
H20A H55B 3.4921 no 1_455
H20A H84B 2.7384 no 3_766
H20A H85C 3.4627 no 3_766
H20A H86A 3.4591 no 1_455
H20A H88C 2.9346 no 1_455
H21B C35 2.8664 no 1_455
H21B C54 3.4254 no 1_455
H21B H3A 3.0031 no 1_455
H21B H54A 2.6671 no 1_455
H21B H55B 2.6466 no 1_455
H21B H56C 2.7962 no 1_455
H21B H84B 3.4705 no 3_766
H21B H86A 2.8420 no 1_455
H21B H88C 3.1313 no 1_455
H22C H55B 3.1507 no 1_455
H22C H56C 3.3948 no 1_455
H22C H84B 3.1603 no 3_766
H23A C46 3.2276 no 2_645
H23A C47 3.2477 no 2_645
H23A H67A 2.8370 no 2_645
H23A H69C 2.8193 no 2_645
H23A H71B 2.8344 no 2_645
H23A H72C 2.8677 no 2_645
H25C C46 3.4578 no 2_645
H25C H3A 3.2787 no 1_455
H25C H5C 3.5067 no 1_455
H25C H35A 3.3902 no 2_655
H25C H37C 3.5549 no 2_655
H25C H67A 2.8355 no 2_645
H25C H69C 3.1803 no 2_645
H26A H44C 3.0453 no 3_766
H26A H63 3.1323 no 2_645
H26A H67A 3.4702 no 2_645
H26A H71B 2.6664 no 2_645
H26A H79A 3.1694 no 2_645
H26A H80B 3.3204 no 2_645
H27B C2 3.5563 no 1_455
H27B C54 3.3276 no 1_455
H27B H3A 2.9957 no 1_455
H27B H5C 3.3121 no 1_455
H27B H48A 3.5991 no 3_766
H27B H67A 3.5124 no 2_645
H27B H79A 2.9917 no 2_645
H27B H86A 2.9178 no 1_455
H27B H87B 3.1668 no 1_455
H27B H88C 3.3552 no 1_455
H28C C30 3.3633 no 3_766
H28C C32 3.5975 no 3_766
H28C C54 3.4769 no 1_455
H28C H40 3.1191 no 3_766
H28C H44C 2.4217 no 3_766
H28C H48A 2.7521 no 3_766
H28C H86A 3.4804 no 1_455
H28C H87B 3.2511 no 1_455
H28C H88C 3.1314 no 1_455
H29A C50 3.5689 no 2_745
H29A H77B 3.0508 no 2_745
H29A H78C 3.3072 no 2_745
H30B C34 3.3600 no 2_745
H30B H51A 3.5970 no 2_745
H30B H52B 3.5347 no 2_745
H30B H53C 2.5401 no 2_745
H30B H77B 3.3946 no 2_745
H31C C50 2.8469 no 2_745
H31C H4B 2.7579 no 2_745
H31C H52B 3.5439 no 2_745
H31C H53C 3.1708 no 2_745
H31C H76A 2.7368 no 2_745
H31C H77B 2.6380 no 2_745
H31C H78C 2.6786 no 2_745
H33B H4B 3.3439 no 2_745
H33B H5C 3.4664 no 2_745
H33B H68B 3.3027 no 1_545
H34C C30 3.5107 no 3_766
H34C H42A 3.1088 no 3_766
H34C H43B 3.4099 no 3_766
H34C H44C 3.4412 no 3_766
H34C H68B 3.3068 no 1_545
H35A C2 3.0835 no 2_745
H35A H3A 3.0773 no 2_745
H35A H4B 2.5960 no 2_745
H35A H5C 3.0772 no 2_745
H35A H25C 3.3902 no 2_645
H35A H53C 3.2781 no 2_745
H35A H56C 3.2308 no 2_745
H35A H70A 3.4581 no 2_645
H36B C47 3.0593 no 2_645
H36B H53C 2.8369 no 2_745
H36B H56C 3.0984 no 2_745
H36B H59C 3.5989 no 2_745
H36B H70A 2.9657 no 2_645
H36B H71B 3.1395 no 2_645
H36B H72C 2.5794 no 2_645
H37C C47 3.2169 no 2_645
H37C H25C 3.5549 no 2_645
H37C H70A 3.0535 no 2_645
H37C H71B 2.8792 no 2_645
H37C H72C 3.1790 no 2_645
H38A H16A 3.4911 no 3_766
H38A H18 3.2793 no 3_766
H38A H20A 3.2499 no 3_766
H39B C6 3.4366 no 3_766
H39B C7 3.3373 no 3_766
H39B C8 3.4637 no 3_766
H39B C9 3.2531 no 3_766
H39B H14B 2.7927 no 3_766
H39B H15C 3.2073 no 3_766
H39B H16A 2.8520 no 3_766
H39B H17B 3.1916 no 3_766
H39B H18 2.9875 no 3_766
H40 C6 3.5628 no 3_766
H40 H14B 3.0123 no 3_766
H40 H15C 3.3607 no 3_766
H40 H28C 3.1191 no 3_766
H41 H10C 3.5850 no 1_565
H42A C6 3.5387 no 3_766
H42A C57 3.4904 no .
H42A H13A 3.1566 no 3_766
H42A H14B 3.3796 no 3_766
H42A H15C 3.5037 no 3_766
H42A H34C 3.1088 no 3_766
H43B C45 3.5033 no 3_776
H43B C46 3.5293 no 3_776
H43B H34C 3.4099 no 3_766
H43B H64A 3.2738 no 3_776
H43B H66C 2.9108 no 3_776
H43B H68B 3.3555 no 3_776
H43B H69C 2.8976 no 3_776
H44C C17 3.1537 no 3_766
H44C H26A 3.0453 no 3_766
H44C H28C 2.4217 no 3_766
H44C H34C 3.4412 no 3_766
H45A C36 3.3856 no 3_876
H45A C45 3.0397 no 3_776
H45A H9B 3.4961 no 1_565
H45A H57A 2.6509 no 3_876
H45A H59C 3.4447 no 3_876
H45A H64A 2.8873 no 3_776
H45A H65B 3.3825 no 3_776
H45A H66C 2.4336 no 3_776
H46B C4 3.3290 no 1_565
H46B C57 3.0466 no .
H46B H8A 2.7154 no 1_565
H46B H9B 3.2108 no 1_565
H46B H10C 3.5844 no 1_565
H46B H64A 3.4382 no 3_776
H47C C4 3.1735 no 1_565
H47C H8A 3.0199 no 1_565
H47C H9B 2.8025 no 1_565
H47C H10C 3.1696 no 1_565
H47C H50C 3.4608 no 3_876
H47C H57A 3.2760 no 3_876
H48A C17 3.5102 no 3_766
H48A C51 3.4711 no 4_565
H48A C54 3.4052 no 3_866
H48A H7B 3.3633 no 3_866
H48A H9B 3.4413 no 3_866
H48A H27B 3.5991 no 3_766
H48A H28C 2.7521 no 3_766
H48A H79A 3.4437 no 4_565
H48A H80B 3.4957 no 4_565
H48A H81C 2.9319 no 4_565
H48A H87B 2.6363 no 3_866
H48A H88C 3.3202 no 3_866
H49B C36 3.3095 no 3_876
H49B C51 3.2857 no 4_565
H49B H9B 3.5729 no 3_866
H49B H10C 3.1980 no 3_866
H49B H57A 3.2225 no 3_876
H49B H58B 2.9652 no 3_876
H49B H59C 3.1883 no 3_876
H49B H66C 3.5710 no 3_776
H49B H80B 3.1744 no 4_565
H49B H81C 2.5868 no 4_565
H50C C4 3.1070 no 3_866
H50C H7B 3.5188 no 3_866
H50C H9B 2.5152 no 3_866
H50C H10C 2.8691 no 3_866
H50C H47C 3.4608 no 3_876
H50C H58B 3.4301 no 3_876
H50C H81C 3.5716 no 4_565
H50C H83A 3.4766 no 3_866
H50C H87B 3.4013 no 3_866
H51A C55 3.5398 no .
H51A H30B 3.5970 no 2_755
H51A H75C 3.3094 no 2_755
H52B H30B 3.5347 no 2_755
H52B H31C 3.5439 no 2_755
H53C C19 3.2588 no 2_755
H53C C21 3.4448 no 2_755
H53C H30B 2.5401 no 2_755
H53C H31C 3.1708 no 2_755
H53C H35A 3.2781 no 2_755
H53C H36B 2.8369 no 2_755
H53C H75C 2.8727 no 2_755
H54A C15 3.5808 no 1_655
H54A H21B 2.6671 no 1_655
H54A H85C 3.4340 no 3_866
H55B C15 3.2542 no 1_655
H55B C53 3.0963 no 3_866
H55B H20A 3.4921 no 1_655
H55B H21B 2.6466 no 1_655
H55B H22C 3.1507 no 1_655
H55B H65B 3.0425 no 1_655
H55B H83A 3.2707 no 3_866
H55B H84B 3.0458 no 3_866
H55B H85C 2.5037 no 3_866
H56C C15 3.5341 no 1_655
H56C C21 3.6000 no 2_755
H56C C47 3.3748 no 1_655
H56C H21B 2.7962 no 1_655
H56C H22C 3.3948 no 1_655
H56C H35A 3.2308 no 2_755
H56C H36B 3.0984 no 2_755
H56C H65B 3.1993 no 1_655
H56C H66C 3.5561 no 1_655
H56C H70A 2.7374 no 1_655
H56C H72C 3.1503 no 1_655
H57A C31 3.3876 no 3_876
H57A C45 3.5436 no 1_655
H57A H45A 2.6509 no 3_876
H57A H47C 3.2760 no 3_876
H57A H49B 3.2225 no 3_876
H57A H65B 3.3335 no 1_655
H57A H66C 2.8790 no 1_655
H58B C4 3.5018 no 1_565
H58B H10C 2.5910 no 1_565
H58B H49B 2.9652 no 3_876
H58B H50C 3.4301 no 3_876
H58B H75C 3.3765 no 2_755
H59C C45 3.5412 no 1_655
H59C H36B 3.5989 no 2_755
H59C H45A 3.4447 no 3_876
H59C H49B 3.1883 no 3_876
H59C H65B 3.5124 no 1_655
H59C H66C 2.7610 no 1_655
H59C H72C 3.0307 no 1_655
H59C H75C 2.9905 no 2_755
H60A C55 3.1246 no .
H60A H15C 3.3101 no 3_766
H61B C5 3.4714 no 3_766
H61B C6 2.9260 no 3_766
H61B H12B 3.0535 no 3_766
H61B H14B 3.0224 no 3_766
H61B H15C 2.1704 no 3_766
H62 C5 3.5696 no 3_766
H62 C56 3.3828 no .
H62 H11A 3.2751 no 3_766
H62 H12B 3.1948 no 3_766
H62 H15C 2.9822 no 3_766
H63 H26A 3.1323 no 2_655
H64A C31 3.5972 no 3_776
H64A C56 3.2810 no .
H64A H11A 3.2176 no 3_766
H64A H43B 3.2738 no 3_776
H64A H45A 2.8873 no 3_776
H64A H46B 3.4382 no 3_776
H65B C35 3.5651 no 1_455
H65B H11A 3.4643 no 3_766
H65B H45A 3.3825 no 3_776
H65B H55B 3.0425 no 1_455
H65B H56C 3.1993 no 1_455
H65B H57A 3.3335 no 1_455
H65B H59C 3.5124 no 1_455
H66C C31 3.3670 no 3_776
H66C C36 3.2689 no 1_455
H66C H43B 2.9108 no 3_776
H66C H45A 2.4336 no 3_776
H66C H49B 3.5710 no 3_776
H66C H56C 3.5561 no 1_455
H66C H57A 2.8790 no 1_455
H66C H59C 2.7610 no 1_455
H67A C16 3.2812 no 2_655
H67A H5C 3.1450 no 2_755
H67A H23A 2.8370 no 2_655
H67A H25C 2.8355 no 2_655
H67A H26A 3.4702 no 2_655
H67A H27B 3.5124 no 2_655
H68B C55 3.4663 no .
H68B C56 3.2762 no .
H68B H33B 3.3027 no 1_565
H68B H34C 3.3068 no 1_565
H68B H43B 3.3555 no 3_776
H69C C16 3.4172 no 2_655
H69C H23A 2.8193 no 2_655
H69C H25C 3.1803 no 2_655
H69C H43B 2.8976 no 3_776
H70A C21 3.3366 no 2_655
H70A H35A 3.4581 no 2_655
H70A H36B 2.9657 no 2_655
H70A H37C 3.0535 no 2_655
H70A H56C 2.7374 no 1_455
H71B C17 3.5511 no 2_655
H71B C21 3.4496 no 2_655
H71B H19 2.8437 no 2_655
H71B H23A 2.8344 no 2_655
H71B H26A 2.6664 no 2_655
H71B H36B 3.1395 no 2_655
H71B H37C 2.8792 no 2_655
H72C C21 3.2936 no 2_655
H72C H19 3.1791 no 2_655
H72C H23A 2.8677 no 2_655
H72C H36B 2.5794 no 2_655
H72C H37C 3.1790 no 2_655
H72C H56C 3.1503 no 1_455
H72C H59C 3.0307 no 1_455
H72C H73A 3.3569 no 2_655
H73A H72C 3.3569 no 2_645
H75C C34 3.5106 no 2_745
H75C C36 3.5946 no 2_745
H75C H51A 3.3094 no 2_745
H75C H53C 2.8727 no 2_745
H75C H58B 3.3765 no 2_745
H75C H59C 2.9905 no 2_745
H76A H31C 2.7368 no 2_755
H77B C19 3.1884 no 2_755
H77B H1A 3.0584 no 2_755
H77B H2B 3.2504 no 2_755
H77B H6A 3.3827 no 2_755
H77B H7B 3.4399 no 2_755
H77B H29A 3.0508 no 2_755
H77B H30B 3.3946 no 2_755
H77B H31C 2.6380 no 2_755
H78C C3 3.2031 no 2_755
H78C C19 3.4248 no 2_755
H78C H6A 2.5614 no 2_755
H78C H7B 2.9942 no 2_755
H78C H10C 3.4359 no 2_755
H78C H29A 3.3072 no 2_755
H78C H31C 2.6786 no 2_755
H79A C17 3.4385 no 2_655
H79A H1A 3.2735 no 2_755
H79A H7B 3.3124 no 2_755
H79A H26A 3.1694 no 2_655
H79A H27B 2.9917 no 2_655
H79A H48A 3.4437 no 4_464
H80B H26A 3.3204 no 2_655
H80B H48A 3.4957 no 4_464
H80B H49B 3.1744 no 4_464
H81C C3 3.5707 no 2_755
H81C C32 3.1660 no 4_464
H81C H6A 3.5969 no 2_755
H81C H7B 2.8944 no 2_755
H81C H10C 3.1602 no 2_755
H81C H48A 2.9319 no 4_464
H81C H49B 2.5868 no 4_464
H81C H50C 3.5716 no 4_464
H82 H85C 3.2299 no 3_866
H82 H88C 3.3150 no 3_866
H83A H50C 3.4766 no 3_866
H83A H55B 3.2707 no 3_866
H84B C15 3.2894 no 3_766
H84B H20A 2.7384 no 3_766
H84B H21B 3.4705 no 3_766
H84B H22C 3.1603 no 3_766
H84B H55B 3.0458 no 3_866
H85C C27 3.5435 no 3_866
H85C C35 3.3300 no 3_866
H85C H20A 3.4627 no 3_766
H85C H54A 3.4340 no 3_866
H85C H55B 2.5037 no 3_866
H85C H82 3.2299 no 3_866
H85C H88C 3.3165 no 3_866
H86A C15 3.5554 no 1_655
H86A H20A 3.4591 no 1_655
H86A H21B 2.8420 no 1_655
H86A H27B 2.9178 no 1_655
H86A H28C 3.4804 no 1_655
H87B C32 3.4387 no 3_866
H87B H27B 3.1668 no 1_655
H87B H28C 3.2511 no 1_655
H87B H48A 2.6363 no 3_866
H87B H50C 3.4013 no 3_866
H88C C15 3.4636 no 1_655
H88C H20A 2.9346 no 1_655
H88C H21B 3.1313 no 1_655
H88C H27B 3.3552 no 1_655
H88C H28C 3.1314 no 1_655
H88C H48A 3.3202 no 3_866
H88C H82 3.3150 no 3_866
H88C H85C 3.3165 no 3_866
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Al1 Zr1 O1 Al1 0.00(3) no . .
Al1 Zr1 O1 C52 169.6(3) no . .
O1 Zr1 Al1 O1 0.00(10) no . .
O1 Zr1 Al1 O2 167.78(11) no . .
O1 Zr1 Al1 C3 -92.29(11) no . .
O1 Zr1 Al1 C5 86.91(12) no . .
Al1 Zr1 O2 Al1 0.00(3) no . .
Al1 Zr1 O2 C13 155.01(17) no . .
O2 Zr1 Al1 O1 -167.78(10) no . .
O2 Zr1 Al1 O2 -0.00(9) no . .
O2 Zr1 Al1 C3 99.94(10) no . .
O2 Zr1 Al1 C5 -80.87(10) no . .
Al1 Zr1 O3 C28 -70.0(3) no . .
O3 Zr1 Al1 O1 -15.66(8) no . .
O3 Zr1 Al1 O2 152.12(8) no . .
O3 Zr1 Al1 C3 -107.95(9) no . .
O3 Zr1 Al1 C5 71.25(9) no . .
Al1 Zr1 O4 C43 78.0(3) no . .
O4 Zr1 Al1 O1 -160.51(9) no . .
O4 Zr1 Al1 O2 7.26(9) no . .
O4 Zr1 Al1 C3 107.20(9) no . .
O4 Zr1 Al1 C5 -73.61(10) no . .
Al1 Zr1 N1 C7 -40.11(12) no . .
Al1 Zr1 N1 C22 77.91(11) no . .
Al1 Zr1 N1 C37 -163.89(13) no . .
N1 Zr1 Al1 O1 -88.54(7) no . .
N1 Zr1 Al1 O2 79.24(7) no . .
N1 Zr1 Al1 C3 179.18(7) no . .
N1 Zr1 Al1 C5 -1.63(8) no . .
Al1 Zr1 C1 C2 -145.07(19) no . .
C1 Zr1 Al1 O1 95.48(9) no . .
C1 Zr1 Al1 O2 -96.75(9) no . .
C1 Zr1 Al1 C3 3.19(10) no . .
C1 Zr1 Al1 C5 -177.62(10) no . .
O1 Zr1 O2 Al1 -7.27(8) no . .
O1 Zr1 O2 C13 147.74(14) no . .
O2 Zr1 O1 Al1 7.49(8) no . .
O2 Zr1 O1 C52 177.04(17) no . .
O1 Zr1 O3 C28 -78.6(3) no . .
O3 Zr1 O1 Al1 166.66(10) no . .
O3 Zr1 O1 C52 -23.79(15) no . .
O1 Zr1 O4 C43 46.9(4) no . .
O4 Zr1 O1 Al1 45.8(3) no . .
O4 Zr1 O1 C52 -144.7(2) no . .
O1 Zr1 N1 C7 -73.82(13) no . .
O1 Zr1 N1 C22 44.21(12) no . .
O1 Zr1 N1 C37 162.41(14) no . .
N1 Zr1 O1 Al1 89.27(10) no . .
N1 Zr1 O1 C52 -101.18(15) no . .
O1 Zr1 C1 C2 -111.3(2) no . .
C1 Zr1 O1 Al1 -87.87(12) no . .
C1 Zr1 O1 C52 81.68(17) no . .
O2 Zr1 O3 C28 -38.8(4) no . .
O3 Zr1 O2 Al1 -50.94(19) no . .
O3 Zr1 O2 C13 104.07(17) no . .
O2 Zr1 O4 C43 82.1(3) no . .
O4 Zr1 O2 Al1 -174.40(9) no . .
O4 Zr1 O2 C13 -19.39(13) no . .
O2 Zr1 N1 C7 -5.53(12) no . .
O2 Zr1 N1 C22 112.50(13) no . .
O2 Zr1 N1 C37 -129.31(14) no . .
N1 Zr1 O2 Al1 -96.87(9) no . .
N1 Zr1 O2 C13 58.14(12) no . .
O2 Zr1 C1 C2 -179.92(19) no . .
C1 Zr1 O2 Al1 86.95(11) no . .
C1 Zr1 O2 C13 -118.03(14) no . .
O3 Zr1 O4 C43 -71.9(3) no . .
O4 Zr1 O3 C28 83.1(3) no . .
O3 Zr1 N1 C7 -163.25(14) no . .
O3 Zr1 N1 C22 -45.22(12) no . .
O3 Zr1 N1 C37 72.97(13) no . .
N1 Zr1 O3 C28 7.9(3) no . .
O3 Zr1 C1 C2 -20.9(3) no . .
C1 Zr1 O3 C28 -175.1(3) no . .
O4 Zr1 N1 C7 91.62(14) no . .
O4 Zr1 N1 C22 -150.35(14) no . .
O4 Zr1 N1 C37 -32.16(13) no . .
N1 Zr1 O4 C43 2.4(3) no . .
O4 Zr1 C1 C2 83.8(2) no . .
C1 Zr1 O4 C43 -179.6(3) no . .
Zr1 Al1 O1 Zr1 0.000(13) no . .
Zr1 Al1 O1 C52 -169.3(3) no . .
Zr1 Al1 O2 Zr1 0.000(13) no . .
Zr1 Al1 O2 C13 -149.4(2) no . .
Zr1 Al1 C3 C4 156.33(19) no . .
Zr1 Al1 C5 C6 91.9(2) no . .
O1 Al1 O2 Zr1 8.14(9) no . .
O1 Al1 O2 C13 -141.29(17) no . .
O2 Al1 O1 Zr1 -8.34(10) no . .
O2 Al1 O1 C52 -177.66(17) no . .
O1 Al1 C3 C4 111.5(3) no . .
C3 Al1 O1 Zr1 105.41(15) no . .
C3 Al1 O1 C52 -63.9(2) no . .
O1 Al1 C5 C6 139.58(18) no . .
C5 Al1 O1 Zr1 -120.03(14) no . .
C5 Al1 O1 C52 70.6(3) no . .
O2 Al1 C3 C4 -156.3(2) no . .
C3 Al1 O2 Zr1 -100.70(16) no . .
C3 Al1 O2 C13 109.9(2) no . .
O2 Al1 C5 C6 45.3(3) no . .
C5 Al1 O2 Zr1 124.00(13) no . .
C5 Al1 O2 C13 -25.4(3) no . .
C3 Al1 C5 C6 -89.0(3) no . .
C5 Al1 C3 C4 -23.0(4) no . .
Zr1 O1 C52 C53 163.53(14) no . .
Zr1 O1 C52 C54 -71.3(3) no . .
Al1 O1 C52 C53 -29.3(4) no . .
Al1 O1 C52 C54 95.8(3) no . .
Zr1 O2 C13 C8 -59.0(3) no . .
Zr1 O2 C13 C12 118.7(2) no . .
Al1 O2 C13 C8 86.7(3) no . .
Al1 O2 C13 C12 -95.6(3) no . .
Zr1 O3 C28 C23 15.9(5) no . .
Zr1 O3 C28 C27 -160.94(19) no . .
Zr1 O4 C43 C38 8.6(5) no . .
Zr1 O4 C43 C42 -172.4(2) no . .
Zr1 N1 C7 C8 -46.5(3) no . .
Zr1 N1 C22 C23 69.0(3) no . .
Zr1 N1 C37 C38 59.5(3) no . .
C7 N1 C22 C23 -170.3(2) no . .
C22 N1 C7 C8 -165.2(2) no . .
C7 N1 C37 C38 -64.9(3) no . .
C37 N1 C7 C8 77.6(3) no . .
C22 N1 C37 C38 178.1(2) no . .
C37 N1 C22 C23 -51.4(3) no . .
N1 C7 C8 C9 -115.1(3) no . .
N1 C7 C8 C13 70.7(4) no . .
C7 C8 C9 C10 -175.7(3) no . .
C7 C8 C13 O2 -10.5(4) no . .
C7 C8 C13 C12 171.8(3) no . .
C9 C8 C13 O2 175.4(3) no . .
C9 C8 C13 C12 -2.3(4) no . .
C13 C8 C9 C10 -1.5(4) no . .
C8 C9 C10 C11 3.7(5) no . .
C8 C9 C10 C14 -172.9(3) no . .
C9 C10 C11 C12 -2.4(5) no . .
C9 C10 C14 C15 -9.2(4) no . .
C9 C10 C14 C16 110.5(3) no . .
C9 C10 C14 C17 -129.2(3) no . .
C11 C10 C14 C15 174.3(3) no . .
C11 C10 C14 C16 -66.0(4) no . .
C11 C10 C14 C17 54.3(4) no . .
C14 C10 C11 C12 174.3(3) no . .
C10 C11 C12 C13 -1.2(5) no . .
C10 C11 C12 C18 173.6(3) no . .
C11 C12 C13 O2 -174.0(3) no . .
C11 C12 C13 C8 3.5(4) no . .
C11 C12 C18 C19 136.0(3) no . .
C11 C12 C18 C20 -102.4(3) no . .
C11 C12 C18 C21 15.5(4) no . .
C13 C12 C18 C19 -49.7(4) no . .
C13 C12 C18 C20 71.9(4) no . .
C13 C12 C18 C21 -170.2(3) no . .
C18 C12 C13 O2 11.5(5) no . .
C18 C12 C13 C8 -170.9(3) no . .
N1 C22 C23 C24 132.5(3) no . .
N1 C22 C23 C28 -44.5(4) no . .
C22 C23 C24 C25 -177.0(3) no . .
C22 C23 C28 O3 -3.0(4) no . .
C22 C23 C28 C27 173.9(3) no . .
C24 C23 C28 O3 -179.9(3) no . .
C24 C23 C28 C27 -3.1(4) no . .
C28 C23 C24 C25 0.1(5) no . .
C23 C24 C25 C26 1.5(5) no . .
C23 C24 C25 C29 -179.6(3) no . .
C24 C25 C26 C27 -0.1(5) no . .
C24 C25 C29 C30 -10.3(4) no . .
C24 C25 C29 C31 -131.3(3) no . .
C24 C25 C29 C32 111.1(3) no . .
C26 C25 C29 C30 168.5(3) no . .
C26 C25 C29 C31 47.6(4) no . .
C26 C25 C29 C32 -70.1(4) no . .
C29 C25 C26 C27 -179.0(3) no . .
C25 C26 C27 C28 -2.8(5) no . .
C25 C26 C27 C33 174.0(3) no . .
C26 C27 C28 O3 -178.9(3) no . .
C26 C27 C28 C23 4.3(4) no . .
C26 C27 C33 C34 -117.8(3) no . .
C26 C27 C33 C35 120.1(3) no . .
C26 C27 C33 C36 0.7(4) no . .
C28 C27 C33 C34 58.8(4) no . .
C28 C27 C33 C35 -63.3(4) no . .
C28 C27 C33 C36 177.2(3) no . .
C33 C27 C28 O3 4.4(5) no . .
C33 C27 C28 C23 -172.4(3) no . .
N1 C37 C38 C39 140.7(3) no . .
N1 C37 C38 C43 -50.4(4) no . .
C37 C38 C39 C40 167.0(3) no . .
C37 C38 C43 O4 11.5(4) no . .
C37 C38 C43 C42 -167.6(3) no . .
C39 C38 C43 O4 -180.0(3) no . .
C39 C38 C43 C42 1.0(4) no . .
C43 C38 C39 C40 -2.0(4) no . .
C38 C39 C40 C41 1.2(4) no . .
C38 C39 C40 C44 -173.4(3) no . .
C39 C40 C41 C42 0.9(5) no . .
C39 C40 C44 C45 -18.7(4) no . .
C39 C40 C44 C46 101.0(3) no . .
C39 C40 C44 C47 -139.6(3) no . .
C41 C40 C44 C45 166.9(3) no . .
C41 C40 C44 C46 -73.4(4) no . .
C41 C40 C44 C47 46.0(4) no . .
C44 C40 C41 C42 175.5(3) no . .
C40 C41 C42 C43 -1.9(5) no . .
C40 C41 C42 C48 179.9(3) no . .
C41 C42 C43 O4 -178.1(3) no . .
C41 C42 C43 C38 0.9(4) no . .
C41 C42 C48 C49 -119.0(3) no . .
C41 C42 C48 C50 119.8(3) no . .
C41 C42 C48 C51 0.5(4) no . .
C43 C42 C48 C49 62.9(4) no . .
C43 C42 C48 C50 -58.3(4) no . .
C43 C42 C48 C51 -177.6(3) no . .
C48 C42 C43 O4 0.1(4) no . .
C48 C42 C43 C38 179.2(3) no . .
C55 C56 C57 C57 -179.2(5) no . 3_776
C56 C57 C57 C56 180(335998) no 3_776 3_776
