#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305579.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_4305579
loop_
_publ_author_name
'Grigory B. Nikiforov'
'Herbert W. Roesky'
'Thomas Schulz'
'Dietmar Stalke'
'M. Witt'
_publ_contact_author             'Prof. Dr. Dietmar Stalke'
_publ_contact_author_email       dstalke@chemie.uni-goettingen.de
_publ_section_title
;
On the Quest for New Mixed-Metal μ-Oxo-bridged Complexes: Synthesis of
Compounds Containing Transition Metal-Oxygen-Main Group Metal Motifs
M-O-M1 (M = Ti, Zr; M1= Al, Ga) without Cyclopentadienyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6435
_journal_page_last               6443
_journal_paper_doi               10.1021/ic800567g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H107 Al2 N4 O3 Zr'
_chemical_formula_weight         1269.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.6850(10)
_cell_angle_beta                 93.8700(10)
_cell_angle_gamma                109.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2881(9)
_cell_length_b                   17.1318(13)
_cell_length_c                   19.858(2)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.022
_cell_measurement_theta_min      2.567
_cell_volume                     3579.3(5)
_computing_cell_refinement       'SAINT V7.23A'
_computing_data_collection       'APEX2 v2.0-2'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37690
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.815451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12607
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+2.3106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                10735
_reflns_number_total             12607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800567g-file003_2.cif
_cod_data_source_block           nikifurovzr
_cod_database_code               4305579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 1.049387(17) 0.241090(13) 0.301758(11) 0.01582(7) Uani 1 1 d . . .
Al1 Al 0.99060(5) 0.32500(4) 0.17631(3) 0.01483(13) Uani 1 1 d . . .
Al2 Al 0.88619(5) -0.00548(4) 0.21619(3) 0.01585(14) Uani 1 1 d . . .
O1 O 0.96691(12) 0.11183(9) 0.25402(8) 0.0191(3) Uani 1 1 d . . .
O2 O 1.00153(12) 0.31031(9) 0.25801(8) 0.0183(3) Uani 1 1 d . . .
O3 O 0.4306(6) 0.8642(5) 0.4239(4) 0.134(3) Uani 0.524(7) 1 d PDU A 1
O4 O 0.5075(4) 0.8987(5) 0.4515(4) 0.100(3) Uani 0.476(7) 1 d PDU A 2
N1 N 1.11407(14) 0.43376(11) 0.18325(9) 0.0165(4) Uani 1 1 d . . .
N2 N 0.86240(14) 0.36065(11) 0.16175(9) 0.0156(4) Uani 1 1 d . . .
N3 N 0.99153(15) -0.05838(11) 0.23666(9) 0.0166(4) Uani 1 1 d . . .
N4 N 0.79063(15) -0.02775(11) 0.28470(10) 0.0174(4) Uani 1 1 d . . .
C1 C 1.1897(2) 0.55573(16) 0.13974(15) 0.0304(6) Uani 1 1 d . . .
H1A H 1.2626 0.5719 0.1742 0.046 Uiso 1 1 calc R . .
H1B H 1.1682 0.6088 0.1521 0.046 Uiso 1 1 calc R . .
H1C H 1.2021 0.5360 0.0888 0.046 Uiso 1 1 calc R . .
C2 C 1.09133(18) 0.47920(14) 0.14604(12) 0.0196(4) Uani 1 1 d . . .
C3 C 0.97633(19) 0.46276(14) 0.11326(12) 0.0205(5) Uani 1 1 d . . .
H3 H 0.9702 0.4874 0.0781 0.025 Uiso 1 1 calc R . .
C4 C 0.87013(18) 0.41442(14) 0.12637(11) 0.0176(4) Uani 1 1 d . . .
C5 C 0.76235(19) 0.42908(16) 0.10206(14) 0.0258(5) Uani 1 1 d . . .
H5A H 0.6967 0.3701 0.0753 0.039 Uiso 1 1 calc R . .
H5B H 0.7796 0.4606 0.0694 0.039 Uiso 1 1 calc R . .
H5C H 0.7407 0.4660 0.1458 0.039 Uiso 1 1 calc R . .
C6 C 1.23464(18) 0.46260(14) 0.22237(12) 0.0184(4) Uani 1 1 d . . .
C7 C 1.26497(19) 0.51677(14) 0.29899(12) 0.0218(5) Uani 1 1 d . . .
C8 C 1.38113(19) 0.54654(15) 0.33598(13) 0.0265(5) Uani 1 1 d . . .
H8 H 1.4037 0.5844 0.3877 0.032 Uiso 1 1 calc R . .
C9 C 1.4642(2) 0.52230(16) 0.29918(14) 0.0294(5) Uani 1 1 d . . .
H9 H 1.5431 0.5437 0.3254 0.035 Uiso 1 1 calc R . .
C10 C 1.43241(19) 0.46722(16) 0.22459(13) 0.0276(5) Uani 1 1 d . . .
H10 H 1.4898 0.4499 0.1999 0.033 Uiso 1 1 calc R . .
C11 C 1.31732(19) 0.43593(15) 0.18399(12) 0.0222(5) Uani 1 1 d . . .
C12 C 0.75146(17) 0.32736(13) 0.18365(11) 0.0161(4) Uani 1 1 d . . .
C13 C 0.65876(18) 0.24689(14) 0.13424(12) 0.0184(4) Uani 1 1 d . . .
C14 C 0.55192(19) 0.22137(15) 0.15617(13) 0.0228(5) Uani 1 1 d . . .
H14 H 0.4879 0.1676 0.1231 0.027 Uiso 1 1 calc R . .
C15 C 0.53664(19) 0.27217(15) 0.22469(13) 0.0233(5) Uani 1 1 d . . .
H15 H 0.4625 0.2542 0.2380 0.028 Uiso 1 1 calc R . .
C16 C 0.63011(19) 0.34927(14) 0.27356(12) 0.0217(5) Uani 1 1 d . . .
H16 H 0.6204 0.3830 0.3213 0.026 Uiso 1 1 calc R . .
C17 C 0.73836(18) 0.37844(14) 0.25418(12) 0.0193(4) Uani 1 1 d . . .
C18 C 0.9891(2) 0.21932(15) 0.09264(13) 0.0272(5) Uani 1 1 d . . .
H18A H 1.0579 0.2059 0.1040 0.041 Uiso 1 1 calc R . .
H18B H 0.9918 0.2320 0.0484 0.041 Uiso 1 1 calc R . .
H18C H 0.9167 0.1668 0.0834 0.041 Uiso 1 1 calc R . .
C19 C 1.23623(18) 0.27044(15) 0.28380(12) 0.0218(5) Uani 1 1 d . . .
H19A H 1.2347 0.2231 0.2359 0.026 Uiso 1 1 calc R . .
H19B H 1.2665 0.3297 0.2802 0.026 Uiso 1 1 calc R . .
C20 C 1.31854(18) 0.27319(15) 0.34353(12) 0.0213(5) Uani 1 1 d . . .
C21 C 1.4074(2) 0.35435(16) 0.39429(13) 0.0267(5) Uani 1 1 d . . .
H21 H 1.4166 0.4095 0.3900 0.032 Uiso 1 1 calc R . .
C22 C 1.4825(2) 0.35624(17) 0.45093(13) 0.0303(6) Uani 1 1 d . . .
H22 H 1.5422 0.4124 0.4846 0.036 Uiso 1 1 calc R . .
C23 C 1.4711(2) 0.27739(17) 0.45868(13) 0.0290(5) Uani 1 1 d . . .
H23 H 1.5227 0.2789 0.4973 0.035 Uiso 1 1 calc R . .
C24 C 1.3836(2) 0.19615(16) 0.40949(13) 0.0276(5) Uani 1 1 d . . .
H24 H 1.3752 0.1414 0.4142 0.033 Uiso 1 1 calc R . .
C25 C 1.30801(19) 0.19429(15) 0.35334(12) 0.0241(5) Uani 1 1 d . . .
H25 H 1.2475 0.1380 0.3206 0.029 Uiso 1 1 calc R . .
C26 C 1.0534(2) 0.30938(15) 0.42562(12) 0.0246(5) Uani 1 1 d . . .
H26A H 1.1131 0.3722 0.4447 0.029 Uiso 1 1 calc R . .
H26B H 0.9758 0.3143 0.4296 0.029 Uiso 1 1 calc R . .
C27 C 1.0780(2) 0.27029(15) 0.47766(12) 0.0226(5) Uani 1 1 d . . .
C28 C 1.1920(2) 0.27888(18) 0.50218(13) 0.0326(6) Uani 1 1 d . . .
H28 H 1.2552 0.3107 0.4853 0.039 Uiso 1 1 calc R . .
C29 C 1.2158(3) 0.2424(2) 0.55044(15) 0.0435(7) Uani 1 1 d . . .
H29 H 1.2947 0.2497 0.5661 0.052 Uiso 1 1 calc R . .
C30 C 1.1267(3) 0.19592(19) 0.57581(14) 0.0424(7) Uani 1 1 d . . .
H30 H 1.1430 0.1709 0.6089 0.051 Uiso 1 1 calc R . .
C31 C 1.0137(3) 0.18630(17) 0.55250(14) 0.0422(7) Uani 1 1 d . . .
H31 H 0.9513 0.1543 0.5697 0.051 Uiso 1 1 calc R . .
C32 C 0.9888(2) 0.22258(17) 0.50410(13) 0.0323(6) Uani 1 1 d . . .
H32 H 0.9096 0.2147 0.4887 0.039 Uiso 1 1 calc R . .
C33 C 0.7903(2) -0.06570(16) 0.11566(13) 0.0273(5) Uani 1 1 d . . .
H33A H 0.7073 -0.0768 0.1177 0.041 Uiso 1 1 calc R . .
H33B H 0.7984 -0.1238 0.0894 0.041 Uiso 1 1 calc R . .
H33C H 0.8169 -0.0268 0.0893 0.041 Uiso 1 1 calc R . .
C34 C 1.14248(19) -0.04044(16) 0.33628(12) 0.0237(5) Uani 1 1 d . . .
H34A H 1.1285 -0.1038 0.3262 0.036 Uiso 1 1 calc R . .
H34B H 1.1706 -0.0028 0.3898 0.036 Uiso 1 1 calc R . .
H34C H 1.2021 -0.0186 0.3101 0.036 Uiso 1 1 calc R . .
C35 C 1.02883(18) -0.03434(14) 0.30970(12) 0.0185(4) Uani 1 1 d . . .
C36 C 0.96499(19) -0.00620(14) 0.36281(12) 0.0204(5) Uani 1 1 d . . .
H36 H 1.0058 0.0215 0.4132 0.024 Uiso 1 1 calc R . .
C37 C 0.84713(19) -0.01413(14) 0.35022(12) 0.0191(4) Uani 1 1 d . . .
C38 C 0.7838(2) -0.00983(16) 0.41304(12) 0.0251(5) Uani 1 1 d . . .
H38A H 0.7584 0.0414 0.4261 0.038 Uiso 1 1 calc R . .
H38B H 0.8373 -0.0015 0.4563 0.038 Uiso 1 1 calc R . .
H38C H 0.7147 -0.0666 0.3977 0.038 Uiso 1 1 calc R . .
C39 C 0.66615(18) -0.04151(15) 0.27366(12) 0.0194(4) Uani 1 1 d . . .
C40 C 0.57906(19) -0.12978(15) 0.23769(13) 0.0242(5) Uani 1 1 d . . .
C41 C 0.4613(2) -0.14011(17) 0.22547(14) 0.0300(5) Uani 1 1 d . . .
H41 H 0.4014 -0.1995 0.2017 0.036 Uiso 1 1 calc R . .
C42 C 0.4297(2) -0.06556(17) 0.24726(14) 0.0311(6) Uani 1 1 d . . .
H42 H 0.3489 -0.0738 0.2378 0.037 Uiso 1 1 calc R . .
C43 C 0.5158(2) 0.02067(16) 0.28273(13) 0.0272(5) Uani 1 1 d . . .
H43 H 0.4934 0.0716 0.2979 0.033 Uiso 1 1 calc R . .
C44 C 0.63495(19) 0.03495(15) 0.29693(12) 0.0209(5) Uani 1 1 d . . .
C45 C 1.04075(18) -0.11524(14) 0.18457(11) 0.0177(4) Uani 1 1 d . . .
C46 C 1.11722(17) -0.08092(14) 0.14385(11) 0.0171(4) Uani 1 1 d . . .
C47 C 1.1626(2) -0.13814(15) 0.09514(12) 0.0233(5) Uani 1 1 d . . .
H47 H 1.2142 -0.1155 0.0672 0.028 Uiso 1 1 calc R . .
C48 C 1.1347(2) -0.22665(16) 0.08636(13) 0.0281(5) Uani 1 1 d . . .
H48 H 1.1679 -0.2641 0.0536 0.034 Uiso 1 1 calc R . .
C49 C 1.0582(2) -0.26009(16) 0.12558(13) 0.0274(5) Uani 1 1 d . . .
H49 H 1.0379 -0.3214 0.1189 0.033 Uiso 1 1 calc R . .
C50 C 1.0099(2) -0.20631(15) 0.17479(12) 0.0229(5) Uani 1 1 d . . .
C70 C 1.1751(2) 0.54316(16) 0.34195(13) 0.0297(5) Uani 1 1 d . . .
H70 H 1.0972 0.4911 0.3178 0.036 Uiso 1 1 calc R . .
C71 C 1.2016(2) 0.5577(2) 0.42257(15) 0.0419(7) Uani 1 1 d . . .
H71A H 1.2704 0.6144 0.4503 0.063 Uiso 1 1 calc R . .
H71B H 1.2182 0.5066 0.4251 0.063 Uiso 1 1 calc R . .
H71C H 1.1332 0.5615 0.4442 0.063 Uiso 1 1 calc R . .
C72 C 1.1607(3) 0.6247(2) 0.33721(18) 0.0501(8) Uani 1 1 d . . .
H72A H 1.1028 0.6395 0.3658 0.075 Uiso 1 1 calc R . .
H72B H 1.1332 0.6113 0.2852 0.075 Uiso 1 1 calc R . .
H72C H 1.2368 0.6765 0.3576 0.075 Uiso 1 1 calc R . .
C80 C 0.3116(5) 0.8697(4) 0.4082(4) 0.057(2) Uani 0.524(7) 1 d PDU A 1
H80A H 0.3143 0.9294 0.4416 0.086 Uiso 0.524(7) 1 calc PR A 1
H80B H 0.2508 0.8220 0.4162 0.086 Uiso 0.524(7) 1 calc PR A 1
H80C H 0.2928 0.8612 0.3566 0.086 Uiso 0.524(7) 1 calc PR A 1
C81 C 0.4850(7) 0.9559(4) 0.4888(3) 0.0410(15) Uani 0.524(7) 1 d PDU . 1
H81A H 0.4365 0.9448 0.5246 0.049 Uiso 0.524(7) 1 calc PR A 1
H81B H 0.5610 0.9543 0.5067 0.049 Uiso 0.524(7) 1 calc PR A 1
C90 C 0.3811(4) 0.8412(4) 0.4416(4) 0.0291(15) Uani 0.476(7) 1 d PDU A 2
H90A H 0.3760 0.8009 0.4667 0.044 Uiso 0.476(7) 1 calc PR A 2
H90B H 0.3461 0.8046 0.3885 0.044 Uiso 0.476(7) 1 calc PR A 2
H90C H 0.3383 0.8804 0.4630 0.044 Uiso 0.476(7) 1 calc PR A 2
C91 C 0.5514(7) 0.9852(6) 0.5213(5) 0.052(2) Uani 0.476(7) 1 d PDU . 2
H91A H 0.6352 1.0246 0.5293 0.063 Uiso 0.476(7) 1 calc PR A 2
H91B H 0.5335 0.9768 0.5666 0.063 Uiso 0.476(7) 1 calc PR A 2
C110 C 1.2892(2) 0.37506(17) 0.10161(13) 0.0297(5) Uani 1 1 d . . .
H110 H 1.2049 0.3602 0.0808 0.036 Uiso 1 1 calc R . .
C111 C 1.3674(3) 0.4225(2) 0.05967(16) 0.0489(8) Uani 1 1 d . . .
H11A H 1.3597 0.4806 0.0691 0.073 Uiso 1 1 calc R . .
H11B H 1.3424 0.3835 0.0063 0.073 Uiso 1 1 calc R . .
H11C H 1.4500 0.4336 0.0769 0.073 Uiso 1 1 calc R . .
C112 C 1.3045(2) 0.28610(19) 0.08916(15) 0.0401(7) Uani 1 1 d . . .
H11D H 1.3883 0.2986 0.1038 0.060 Uiso 1 1 calc R . .
H11E H 1.2751 0.2442 0.0365 0.060 Uiso 1 1 calc R . .
H11F H 1.2598 0.2585 0.1191 0.060 Uiso 1 1 calc R . .
C130 C 0.66938(19) 0.18555(15) 0.05875(12) 0.0224(5) Uani 1 1 d . . .
H130 H 0.7489 0.2156 0.0504 0.027 Uiso 1 1 calc R . .
C131 C 0.5758(2) 0.17000(17) -0.00493(13) 0.0318(6) Uani 1 1 d . . .
H13A H 0.4971 0.1382 0.0010 0.048 Uiso 1 1 calc R . .
H13B H 0.5890 0.1331 -0.0523 0.048 Uiso 1 1 calc R . .
H13C H 0.5815 0.2288 -0.0042 0.048 Uiso 1 1 calc R . .
C132 C 0.6614(2) 0.09425(15) 0.05901(13) 0.0287(5) Uani 1 1 d . . .
H13D H 0.7242 0.1050 0.0985 0.043 Uiso 1 1 calc R . .
H13E H 0.6706 0.0555 0.0109 0.043 Uiso 1 1 calc R . .
H13F H 0.5843 0.0640 0.0678 0.043 Uiso 1 1 calc R . .
C170 C 0.83593(19) 0.46589(15) 0.31010(12) 0.0266(5) Uani 1 1 d . . .
H170 H 0.9060 0.4794 0.2872 0.032 Uiso 1 1 calc R . .
C171 C 0.7947(2) 0.54630(16) 0.33008(15) 0.0371(6) Uani 1 1 d . . .
H17D H 0.7339 0.5384 0.3592 0.056 Uiso 1 1 calc R . .
H17E H 0.7621 0.5479 0.2844 0.056 Uiso 1 1 calc R . .
H17F H 0.8621 0.6035 0.3593 0.056 Uiso 1 1 calc R . .
C172 C 0.8726(2) 0.45671(17) 0.38016(15) 0.0387(6) Uani 1 1 d . . .
H17A H 0.8033 0.4389 0.4011 0.058 Uiso 1 1 calc R . .
H17B H 0.9315 0.5151 0.4163 0.058 Uiso 1 1 calc R . .
H17C H 0.9065 0.4102 0.3684 0.058 Uiso 1 1 calc R . .
C400 C 0.6078(2) -0.21487(15) 0.21255(14) 0.0281(5) Uani 1 1 d . . .
H400 H 0.6947 -0.1957 0.2149 0.034 Uiso 1 1 calc R . .
C401 C 0.5437(2) -0.28122(18) 0.13267(15) 0.0399(6) Uani 1 1 d . . .
H40D H 0.4582 -0.3024 0.1294 0.060 Uiso 1 1 calc R . .
H40E H 0.5676 -0.3333 0.1178 0.060 Uiso 1 1 calc R . .
H40F H 0.5642 -0.2504 0.0997 0.060 Uiso 1 1 calc R . .
C402 C 0.5775(3) -0.26227(19) 0.26464(17) 0.0448(7) Uani 1 1 d . . .
H40A H 0.6223 -0.2202 0.3153 0.067 Uiso 1 1 calc R . .
H40B H 0.5979 -0.3160 0.2483 0.067 Uiso 1 1 calc R . .
H40C H 0.4927 -0.2809 0.2638 0.067 Uiso 1 1 calc R . .
C440 C 0.72619(19) 0.13198(15) 0.33270(13) 0.0234(5) Uani 1 1 d . . .
H440 H 0.8041 0.1305 0.3488 0.028 Uiso 1 1 calc R . .
C441 C 0.6944(2) 0.19188(17) 0.40068(15) 0.0364(6) Uani 1 1 d . . .
H44A H 0.6230 0.2000 0.3850 0.055 Uiso 1 1 calc R . .
H44B H 0.7597 0.2513 0.4255 0.055 Uiso 1 1 calc R . .
H44C H 0.6799 0.1627 0.4351 0.055 Uiso 1 1 calc R . .
C442 C 0.7381(2) 0.17252(17) 0.27573(15) 0.0337(6) Uani 1 1 d . . .
H44D H 0.7618 0.1353 0.2333 0.050 Uiso 1 1 calc R . .
H44E H 0.7981 0.2346 0.2984 0.050 Uiso 1 1 calc R . .
H44F H 0.6622 0.1738 0.2588 0.050 Uiso 1 1 calc R . .
C460 C 1.15156(18) 0.01500(14) 0.14916(12) 0.0188(4) Uani 1 1 d . . .
H460 H 1.1231 0.0502 0.1916 0.023 Uiso 1 1 calc R . .
C461 C 1.0938(2) 0.01429(16) 0.07803(13) 0.0278(5) Uani 1 1 d . . .
H46D H 1.1234 -0.0178 0.0362 0.042 Uiso 1 1 calc R . .
H46E H 1.1132 0.0770 0.0837 0.042 Uiso 1 1 calc R . .
H46F H 1.0080 -0.0168 0.0687 0.042 Uiso 1 1 calc R . .
C462 C 1.28571(19) 0.06316(16) 0.16309(14) 0.0285(5) Uani 1 1 d . . .
H46A H 1.3228 0.0669 0.2100 0.043 Uiso 1 1 calc R . .
H46B H 1.3049 0.1246 0.1658 0.043 Uiso 1 1 calc R . .
H46C H 1.3152 0.0288 0.1224 0.043 Uiso 1 1 calc R . .
C500 C 0.9209(2) -0.25091(16) 0.21190(15) 0.0347(6) Uani 1 1 d . . .
H500 H 0.9013 -0.2028 0.2497 0.042 Uiso 1 1 calc R . .
C501 C 0.9687(3) -0.29838(19) 0.25096(16) 0.0463(8) Uani 1 1 d . . .
H50D H 0.9760 -0.3521 0.2138 0.069 Uiso 1 1 calc R . .
H50E H 0.9143 -0.3171 0.2810 0.069 Uiso 1 1 calc R . .
H50F H 1.0464 -0.2564 0.2831 0.069 Uiso 1 1 calc R . .
C502 C 0.8080(2) -0.31903(18) 0.15370(18) 0.0476(8) Uani 1 1 d . . .
H50A H 0.7763 -0.2874 0.1304 0.071 Uiso 1 1 calc R . .
H50B H 0.7495 -0.3471 0.1776 0.071 Uiso 1 1 calc R . .
H50C H 0.8259 -0.3663 0.1158 0.071 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
_geom_angle_publ_flag
O2 Zr1 O1 116.47(6) . . ?
O2 Zr1 C19 100.75(7) . . ?
O1 Zr1 C19 106.70(7) . . ?
O2 Zr1 C26 105.52(7) . . ?
O1 Zr1 C26 116.43(7) . . ?
C19 Zr1 C26 109.78(8) . . ?
O2 Al1 N2 111.45(8) . . ?
O2 Al1 N1 112.35(7) . . ?
N2 Al1 N1 96.49(7) . . ?
O2 Al1 C18 111.11(9) . . ?
N2 Al1 C18 114.32(9) . . ?
N1 Al1 C18 110.38(9) . . ?
O1 Al2 N3 106.35(7) . . ?
O1 Al2 N4 106.29(7) . . ?
N3 Al2 N4 96.02(8) . . ?
O1 Al2 C33 119.16(9) . . ?
N3 Al2 C33 115.85(9) . . ?
N4 Al2 C33 110.36(9) . . ?
Al2 O1 Zr1 175.58(9) . . ?
Al1 O2 Zr1 141.80(9) . . ?
C81 O3 C80 95.4(5) . . ?
C90 O4 C91 112.8(6) . . ?
C2 N1 C6 118.99(17) . . ?
C2 N1 Al1 119.30(14) . . ?
C6 N1 Al1 121.44(13) . . ?
C4 N2 C12 117.27(17) . . ?
C4 N2 Al1 119.68(14) . . ?
C12 N2 Al1 122.94(13) . . ?
C35 N3 C45 117.47(17) . . ?
C35 N3 Al2 114.15(14) . . ?
C45 N3 Al2 128.26(13) . . ?
C37 N4 C39 119.41(17) . . ?
C37 N4 Al2 116.73(14) . . ?
C39 N4 Al2 122.82(14) . . ?
N1 C2 C3 123.11(19) . . ?
N1 C2 C1 120.99(19) . . ?
C3 C2 C1 115.85(19) . . ?
C4 C3 C2 127.5(2) . . ?
N2 C4 C3 122.98(19) . . ?
N2 C4 C5 120.13(19) . . ?
C3 C4 C5 116.82(19) . . ?
C7 C6 C11 121.42(19) . . ?
C7 C6 N1 118.09(18) . . ?
C11 C6 N1 120.49(19) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C70 119.9(2) . . ?
C6 C7 C70 122.05(19) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C110 118.3(2) . . ?
C6 C11 C110 124.02(19) . . ?
C17 C12 C13 120.92(19) . . ?
C17 C12 N2 118.69(17) . . ?
C13 C12 N2 120.37(18) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C130 118.45(18) . . ?
C12 C13 C130 123.58(19) . . ?
C15 C14 C13 121.8(2) . . ?
C16 C15 C14 119.4(2) . . ?
C15 C16 C17 121.2(2) . . ?
C16 C17 C12 118.68(19) . . ?
C16 C17 C170 118.10(19) . . ?
C12 C17 C170 123.19(18) . . ?
C20 C19 Zr1 113.62(15) . . ?
C21 C20 C25 116.7(2) . . ?
C21 C20 C19 122.1(2) . . ?
C25 C20 C19 121.2(2) . . ?
C22 C21 C20 121.5(2) . . ?
C23 C22 C21 120.6(2) . . ?
C22 C23 C24 119.2(2) . . ?
C23 C24 C25 120.3(2) . . ?
C24 C25 C20 121.8(2) . . ?
C27 C26 Zr1 121.45(15) . . ?
C28 C27 C32 116.3(2) . . ?
C28 C27 C26 121.4(2) . . ?
C32 C27 C26 122.2(2) . . ?
C29 C28 C27 121.9(2) . . ?
C30 C29 C28 120.7(3) . . ?
C31 C30 C29 118.6(2) . . ?
C30 C31 C32 121.1(3) . . ?
C31 C32 C27 121.3(2) . . ?
N3 C35 C36 123.03(19) . . ?
N3 C35 C34 119.70(19) . . ?
C36 C35 C34 117.25(19) . . ?
C35 C36 C37 127.4(2) . . ?
N4 C37 C36 122.05(19) . . ?
N4 C37 C38 120.23(19) . . ?
C36 C37 C38 117.69(19) . . ?
C40 C39 C44 120.70(19) . . ?
C40 C39 N4 120.18(19) . . ?
C44 C39 N4 119.07(18) . . ?
C41 C40 C39 118.6(2) . . ?
C41 C40 C400 118.6(2) . . ?
C39 C40 C400 122.8(2) . . ?
C42 C41 C40 121.2(2) . . ?
C43 C42 C41 119.7(2) . . ?
C42 C43 C44 121.5(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C440 118.9(2) . . ?
C39 C44 C440 122.68(19) . . ?
C46 C45 C50 120.01(19) . . ?
C46 C45 N3 120.93(18) . . ?
C50 C45 N3 119.06(18) . . ?
C47 C46 C45 118.56(19) . . ?
C47 C46 C460 118.10(19) . . ?
C45 C46 C460 123.33(18) . . ?
C48 C47 C46 121.8(2) . . ?
C49 C48 C47 119.2(2) . . ?
C48 C49 C50 121.6(2) . . ?
C49 C50 C45 118.8(2) . . ?
C49 C50 C500 117.6(2) . . ?
C45 C50 C500 123.5(2) . . ?
C72 C70 C71 110.3(2) . . ?
C72 C70 C7 112.1(2) . . ?
C71 C70 C7 113.3(2) . . ?
C81 C81 O3 145.9(9) 2_676 . ?
O4 C91 C91 85.2(8) . 2_676 ?
C11 C110 C112 110.6(2) . . ?
C11 C110 C111 111.7(2) . . ?
C112 C110 C111 109.5(2) . . ?
C13 C130 C131 112.53(19) . . ?
C13 C130 C132 109.52(18) . . ?
C131 C130 C132 110.36(19) . . ?
C172 C170 C17 111.3(2) . . ?
C172 C170 C171 109.3(2) . . ?
C17 C170 C171 110.44(19) . . ?
C40 C400 C401 111.9(2) . . ?
C40 C400 C402 110.6(2) . . ?
C401 C400 C402 110.1(2) . . ?
C44 C440 C442 109.39(19) . . ?
C44 C440 C441 112.19(19) . . ?
C442 C440 C441 109.9(2) . . ?
C46 C460 C462 111.48(18) . . ?
C46 C460 C461 110.75(17) . . ?
C462 C460 C461 109.11(18) . . ?
C50 C500 C501 112.2(2) . . ?
C50 C500 C502 109.1(2) . . ?
C501 C500 C502 110.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 1.9132(14) . ?
Zr1 O1 1.9143(14) . ?
Zr1 C19 2.265(2) . ?
Zr1 C26 2.289(2) . ?
Al1 O2 1.7344(15) . ?
Al1 N2 1.9088(18) . ?
Al1 N1 1.9249(18) . ?
Al1 C18 1.947(2) . ?
Al2 O1 1.7471(15) . ?
Al2 N3 1.9076(18) . ?
Al2 N4 1.9179(18) . ?
Al2 C33 1.948(2) . ?
O3 C81 1.506(5) . ?
O3 C80 1.515(6) . ?
O4 C90 1.491(5) . ?
O4 C91 1.504(6) . ?
N1 C2 1.331(3) . ?
N1 C6 1.456(3) . ?
N2 C4 1.334(3) . ?
N2 C12 1.457(3) . ?
N3 C35 1.352(3) . ?
N3 C45 1.454(3) . ?
N4 C37 1.333(3) . ?
N4 C39 1.456(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.508(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.392(3) . ?
C7 C70 1.524(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.401(3) . ?
C11 C110 1.519(3) . ?
C12 C17 1.404(3) . ?
C12 C13 1.404(3) . ?
C13 C14 1.394(3) . ?
C13 C130 1.524(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.392(3) . ?
C17 C170 1.522(3) . ?
C19 C20 1.482(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.378(4) . ?
C23 C24 1.382(3) . ?
C24 C25 1.386(3) . ?
C26 C27 1.487(3) . ?
C27 C28 1.393(3) . ?
C27 C32 1.395(3) . ?
C28 C29 1.386(4) . ?
C29 C30 1.372(4) . ?
C30 C31 1.369(4) . ?
C31 C32 1.389(4) . ?
C34 C35 1.509(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.405(3) . ?
C37 C38 1.506(3) . ?
C39 C40 1.404(3) . ?
C39 C44 1.409(3) . ?
C40 C41 1.392(3) . ?
C40 C400 1.525(3) . ?
C41 C42 1.382(3) . ?
C42 C43 1.377(3) . ?
C43 C44 1.393(3) . ?
C44 C440 1.521(3) . ?
C45 C46 1.404(3) . ?
C45 C50 1.411(3) . ?
C46 C47 1.393(3) . ?
C46 C460 1.516(3) . ?
C47 C48 1.378(3) . ?
C48 C49 1.375(3) . ?
C49 C50 1.389(3) . ?
C50 C500 1.514(3) . ?
C70 C72 1.499(4) . ?
C70 C71 1.521(4) . ?
C81 C81 1.314(11) 2_676 ?
C91 C91 1.780(15) 2_676 ?
C110 C112 1.529(4) . ?
C110 C111 1.540(4) . ?
C130 C131 1.531(3) . ?
C130 C132 1.536(3) . ?
C170 C172 1.512(3) . ?
C170 C171 1.548(3) . ?
C400 C401 1.528(3) . ?
C400 C402 1.530(4) . ?
C440 C442 1.523(3) . ?
C440 C441 1.530(3) . ?
C460 C462 1.531(3) . ?
C460 C461 1.531(3) . ?
C500 C501 1.526(4) . ?
C500 C502 1.529(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Al2 O1 Zr1 -101.7(12) . . . . ?
N4 Al2 O1 Zr1 -0.2(12) . . . . ?
C33 Al2 O1 Zr1 125.1(12) . . . . ?
O2 Zr1 O1 Al2 -107.1(12) . . . . ?
C19 Zr1 O1 Al2 141.4(12) . . . . ?
C26 Zr1 O1 Al2 18.4(12) . . . . ?
N2 Al1 O2 Zr1 149.33(12) . . . . ?
N1 Al1 O2 Zr1 -103.64(14) . . . . ?
C18 Al1 O2 Zr1 20.58(17) . . . . ?
O1 Zr1 O2 Al1 -60.44(15) . . . . ?
C19 Zr1 O2 Al1 54.47(14) . . . . ?
C26 Zr1 O2 Al1 168.70(13) . . . . ?
O2 Al1 N1 C2 -146.84(15) . . . . ?
N2 Al1 N1 C2 -30.43(17) . . . . ?
C18 Al1 N1 C2 88.54(18) . . . . ?
O2 Al1 N1 C6 39.21(17) . . . . ?
N2 Al1 N1 C6 155.62(15) . . . . ?
C18 Al1 N1 C6 -85.41(17) . . . . ?
O2 Al1 N2 C4 148.42(15) . . . . ?
N1 Al1 N2 C4 31.29(16) . . . . ?
C18 Al1 N2 C4 -84.55(17) . . . . ?
O2 Al1 N2 C12 -35.43(17) . . . . ?
N1 Al1 N2 C12 -152.56(15) . . . . ?
C18 Al1 N2 C12 91.60(17) . . . . ?
O1 Al2 N3 C35 64.44(15) . . . . ?
N4 Al2 N3 C35 -44.52(15) . . . . ?
C33 Al2 N3 C35 -160.62(15) . . . . ?
O1 Al2 N3 C45 -111.37(17) . . . . ?
N4 Al2 N3 C45 139.67(17) . . . . ?
C33 Al2 N3 C45 23.6(2) . . . . ?
O1 Al2 N4 C37 -68.32(16) . . . . ?
N3 Al2 N4 C37 40.69(16) . . . . ?
C33 Al2 N4 C37 161.15(15) . . . . ?
O1 Al2 N4 C39 99.95(16) . . . . ?
N3 Al2 N4 C39 -151.04(16) . . . . ?
C33 Al2 N4 C39 -30.58(18) . . . . ?
C6 N1 C2 C3 -173.04(19) . . . . ?
Al1 N1 C2 C3 12.9(3) . . . . ?
C6 N1 C2 C1 4.1(3) . . . . ?
Al1 N1 C2 C1 -169.99(17) . . . . ?
N1 C2 C3 C4 15.0(4) . . . . ?
C1 C2 C3 C4 -162.2(2) . . . . ?
C12 N2 C4 C3 169.12(19) . . . . ?
Al1 N2 C4 C3 -14.5(3) . . . . ?
C12 N2 C4 C5 -7.6(3) . . . . ?
Al1 N2 C4 C5 168.72(15) . . . . ?
C2 C3 C4 N2 -14.2(4) . . . . ?
C2 C3 C4 C5 162.7(2) . . . . ?
C2 N1 C6 C7 99.1(2) . . . . ?
Al1 N1 C6 C7 -87.0(2) . . . . ?
C2 N1 C6 C11 -81.4(3) . . . . ?
Al1 N1 C6 C11 92.6(2) . . . . ?
C11 C6 C7 C8 2.3(3) . . . . ?
N1 C6 C7 C8 -178.16(19) . . . . ?
C11 C6 C7 C70 -177.5(2) . . . . ?
N1 C6 C7 C70 2.0(3) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C70 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C110 -179.9(2) . . . . ?
C7 C6 C11 C10 -1.6(3) . . . . ?
N1 C6 C11 C10 178.94(19) . . . . ?
C7 C6 C11 C110 178.1(2) . . . . ?
N1 C6 C11 C110 -1.4(3) . . . . ?
C4 N2 C12 C17 -91.0(2) . . . . ?
Al1 N2 C12 C17 92.8(2) . . . . ?
C4 N2 C12 C13 87.5(2) . . . . ?
Al1 N2 C12 C13 -88.8(2) . . . . ?
C17 C12 C13 C14 2.6(3) . . . . ?
N2 C12 C13 C14 -175.82(18) . . . . ?
C17 C12 C13 C130 -176.4(2) . . . . ?
N2 C12 C13 C130 5.1(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C130 C13 C14 C15 178.2(2) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C15 C16 C17 C170 178.0(2) . . . . ?
C13 C12 C17 C16 -1.9(3) . . . . ?
N2 C12 C17 C16 176.53(19) . . . . ?
C13 C12 C17 C170 179.7(2) . . . . ?
N2 C12 C17 C170 -1.8(3) . . . . ?
O2 Zr1 C19 C20 147.09(15) . . . . ?
O1 Zr1 C19 C20 -90.87(16) . . . . ?
C26 Zr1 C19 C20 36.12(18) . . . . ?
Zr1 C19 C20 C21 -109.0(2) . . . . ?
Zr1 C19 C20 C25 68.7(2) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 1.2(4) . . . . ?
C21 C20 C25 C24 -1.4(3) . . . . ?
C19 C20 C25 C24 -179.3(2) . . . . ?
O2 Zr1 C26 C27 175.19(17) . . . . ?
O1 Zr1 C26 C27 44.3(2) . . . . ?
C19 Zr1 C26 C27 -77.01(19) . . . . ?
Zr1 C26 C27 C28 76.3(3) . . . . ?
Zr1 C26 C27 C32 -103.2(2) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C26 C27 C28 C29 -179.7(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
C26 C27 C32 C31 179.8(2) . . . . ?
C45 N3 C35 C36 -158.93(19) . . . . ?
Al2 N3 C35 C36 24.8(3) . . . . ?
C45 N3 C35 C34 19.0(3) . . . . ?
Al2 N3 C35 C34 -157.27(15) . . . . ?
N3 C35 C36 C37 13.1(3) . . . . ?
C34 C35 C36 C37 -164.9(2) . . . . ?
C39 N4 C37 C36 175.88(19) . . . . ?
Al2 N4 C37 C36 -15.4(3) . . . . ?
C39 N4 C37 C38 -2.1(3) . . . . ?
Al2 N4 C37 C38 166.61(15) . . . . ?
C35 C36 C37 N4 -18.8(3) . . . . ?
C35 C36 C37 C38 159.2(2) . . . . ?
C37 N4 C39 C40 -98.9(2) . . . . ?
Al2 N4 C39 C40 93.1(2) . . . . ?
C37 N4 C39 C44 83.6(2) . . . . ?
Al2 N4 C39 C44 -84.4(2) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
N4 C39 C40 C41 -177.5(2) . . . . ?
C44 C39 C40 C400 -178.9(2) . . . . ?
N4 C39 C40 C400 3.6(3) . . . . ?
C39 C40 C41 C42 0.7(4) . . . . ?
C400 C40 C41 C42 179.8(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C42 C43 C44 C39 0.3(3) . . . . ?
C42 C43 C44 C440 176.8(2) . . . . ?
C40 C39 C44 C43 -0.6(3) . . . . ?
N4 C39 C44 C43 176.97(19) . . . . ?
C40 C39 C44 C440 -176.9(2) . . . . ?
N4 C39 C44 C440 0.6(3) . . . . ?
C35 N3 C45 C46 -111.4(2) . . . . ?
Al2 N3 C45 C46 64.3(2) . . . . ?
C35 N3 C45 C50 69.2(3) . . . . ?
Al2 N3 C45 C50 -115.1(2) . . . . ?
C50 C45 C46 C47 -1.1(3) . . . . ?
N3 C45 C46 C47 179.48(18) . . . . ?
C50 C45 C46 C460 177.90(19) . . . . ?
N3 C45 C46 C460 -1.6(3) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C460 C46 C47 C48 -179.2(2) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C47 C48 C49 C50 -1.1(4) . . . . ?
C48 C49 C50 C45 -0.2(4) . . . . ?
C48 C49 C50 C500 176.4(2) . . . . ?
C46 C45 C50 C49 1.3(3) . . . . ?
N3 C45 C50 C49 -179.3(2) . . . . ?
C46 C45 C50 C500 -175.2(2) . . . . ?
N3 C45 C50 C500 4.3(3) . . . . ?
C8 C7 C70 C72 96.5(3) . . . . ?
C6 C7 C70 C72 -83.6(3) . . . . ?
C8 C7 C70 C71 -29.2(3) . . . . ?
C6 C7 C70 C71 150.7(2) . . . . ?
C80 O3 C81 C81 -60.4(18) . . . 2_676 ?
C90 O4 C91 C91 -65.3(7) . . . 2_676 ?
C10 C11 C110 C112 63.0(3) . . . . ?
C6 C11 C110 C112 -116.7(2) . . . . ?
C10 C11 C110 C111 -59.3(3) . . . . ?
C6 C11 C110 C111 121.0(2) . . . . ?
C14 C13 C130 C131 57.0(3) . . . . ?
C12 C13 C130 C131 -123.9(2) . . . . ?
C14 C13 C130 C132 -66.1(3) . . . . ?
C12 C13 C130 C132 112.9(2) . . . . ?
C16 C17 C170 C172 63.5(3) . . . . ?
C12 C17 C170 C172 -118.2(2) . . . . ?
C16 C17 C170 C171 -58.1(3) . . . . ?
C12 C17 C170 C171 120.2(2) . . . . ?
C41 C40 C400 C401 48.7(3) . . . . ?
C39 C40 C400 C401 -132.3(2) . . . . ?
C41 C40 C400 C402 -74.4(3) . . . . ?
C39 C40 C400 C402 104.6(3) . . . . ?
C43 C44 C440 C442 -74.0(3) . . . . ?
C39 C44 C440 C442 102.4(2) . . . . ?
C43 C44 C440 C441 48.2(3) . . . . ?
C39 C44 C440 C441 -135.4(2) . . . . ?
C47 C46 C460 C462 -51.7(3) . . . . ?
C45 C46 C460 C462 129.3(2) . . . . ?
C47 C46 C460 C461 70.0(2) . . . . ?
C45 C46 C460 C461 -109.0(2) . . . . ?
C49 C50 C500 C501 53.8(3) . . . . ?
C45 C50 C500 C501 -129.8(2) . . . . ?
C49 C50 C500 C502 -68.6(3) . . . . ?
C45 C50 C500 C502 107.9(3) . . . . ?
