#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014325.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_7014325
loop_
_publ_author_name
'Baumann, Stefan O.'
'Puchberger, Michael'
'Schubert, Ulrich'
_publ_section_title
;
 Oximate-substituted zirconium alkoxides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1401
_journal_page_last               1406
_journal_paper_doi               10.1039/c0dt00384k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H74 N6 O8 Zr2'
_chemical_formula_sum            'C42 H74 N6 O8 Zr2'
_chemical_formula_weight         973.51
_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                100.974(4)
_cell_angle_beta                 112.554(4)
_cell_angle_gamma                91.132(4)
_cell_formula_units_Z            1
_cell_length_a                   10.506(3)
_cell_length_b                   10.728(3)
_cell_length_c                   10.954(3)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.404
_cell_measurement_theta_min      2.295
_cell_volume                     1113.5(5)
_computing_cell_refinement       'Bruker-AXS APEX 2 Software'
_computing_data_collection       'Bruker-AXS APEX 2 Software'
_computing_data_reduction        'Bruker-AXS APEX 2 Software'
_computing_molecular_graphics    'Bruker-AXS SHELXTL Software'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker-AXS KAPPA APEX II CCD Detector'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14723
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.86
_diffrn_standards_interval_time  15
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3916
_reflns_number_total             5509
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT00384K.TXT
_cod_data_source_block           sb064
_cod_database_code               7014325
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 0.32407(4) 0.52909(4) 0.43848(4) 0.01228(11) Uani 1 1 d . . .
O1 O 0.4922(2) 0.4711(2) 0.6037(2) 0.0139(5) Uani 1 1 d . . .
C1 C 0.4665(4) 0.4510(3) 0.7193(4) 0.0158(8) Uani 1 1 d . . .
H1 H 0.3679 0.4578 0.6990 0.019 Uiso 1 1 calc R . .
C2 C 0.5479(4) 0.5533(4) 0.8419(4) 0.0206(8) Uani 1 1 d . . .
H2A H 0.6451 0.5449 0.8680 0.031 Uiso 1 1 calc R . .
H2B H 0.5216 0.5447 0.9150 0.031 Uiso 1 1 calc R . .
H2C H 0.5290 0.6357 0.8210 0.031 Uiso 1 1 calc R . .
C3 C 0.4965(4) 0.3173(4) 0.7423(4) 0.0222(9) Uani 1 1 d . . .
H3A H 0.4457 0.2558 0.6601 0.033 Uiso 1 1 calc R . .
H3B H 0.4689 0.3018 0.8125 0.033 Uiso 1 1 calc R . .
H3C H 0.5939 0.3100 0.7687 0.033 Uiso 1 1 calc R . .
O2 O 0.3795(3) 0.7182(2) 0.5558(3) 0.0164(6) Uani 1 1 d . . .
N1 N 0.2837(3) 0.6643(3) 0.5947(3) 0.0143(6) Uani 1 1 d . . .
C4 C 0.2455(4) 0.7271(3) 0.6842(4) 0.0143(7) Uani 1 1 d . . .
C5 C 0.3035(4) 0.8584(4) 0.7635(4) 0.0218(9) Uani 1 1 d . . .
H5A H 0.2358 0.9178 0.7330 0.026 Uiso 1 1 calc R . .
H5B H 0.3853 0.8832 0.7494 0.026 Uiso 1 1 calc R . .
C6 C 0.3423(5) 0.8641(4) 0.9160(4) 0.0258(9) Uani 1 1 d . . .
H6A H 0.4221 0.8174 0.9501 0.031 Uiso 1 1 calc R . .
H6B H 0.3675 0.9522 0.9651 0.031 Uiso 1 1 calc R . .
C7 C 0.2229(5) 0.8076(4) 0.9409(4) 0.0280(10) Uani 1 1 d . . .
H7A H 0.1457 0.8586 0.9137 0.034 Uiso 1 1 calc R . .
H7B H 0.2517 0.8106 1.0369 0.034 Uiso 1 1 calc R . .
C8 C 0.1759(5) 0.6703(4) 0.8630(4) 0.0294(10) Uani 1 1 d . . .
H8A H 0.0967 0.6388 0.8774 0.035 Uiso 1 1 calc R . .
H8B H 0.2500 0.6173 0.8963 0.035 Uiso 1 1 calc R . .
C9 C 0.1366(4) 0.6613(4) 0.7122(4) 0.0207(8) Uani 1 1 d . . .
H9A H 0.1211 0.5721 0.6665 0.025 Uiso 1 1 calc R . .
H9B H 0.0505 0.6990 0.6754 0.025 Uiso 1 1 calc R . .
O3 O 0.2178(3) 0.5517(3) 0.2394(3) 0.0228(6) Uani 1 1 d . . .
N2 N 0.1322(3) 0.5972(3) 0.3023(3) 0.0185(7) Uani 1 1 d . . .
C10 C 0.0193(4) 0.6414(4) 0.2367(4) 0.0175(8) Uani 1 1 d . . .
C11 C -0.0262(4) 0.6466(4) 0.0903(4) 0.0237(9) Uani 1 1 d . . .
H11A H -0.0931 0.5738 0.0355 0.028 Uiso 1 1 calc R . .
H11B H 0.0532 0.6402 0.0657 0.028 Uiso 1 1 calc R . .
C12 C -0.0905(5) 0.7683(4) 0.0588(4) 0.0302(10) Uani 1 1 d . . .
H12A H -0.0179 0.8385 0.0935 0.036 Uiso 1 1 calc R . .
H12B H -0.1349 0.7588 -0.0386 0.036 Uiso 1 1 calc R . .
C13 C -0.1965(5) 0.8001(4) 0.1198(4) 0.0301(10) Uani 1 1 d . . .
H13A H -0.2739 0.7340 0.0792 0.036 Uiso 1 1 calc R . .
H13B H -0.2315 0.8803 0.1007 0.036 Uiso 1 1 calc R . .
C14 C -0.1311(5) 0.8105(4) 0.2725(4) 0.0268(9) Uani 1 1 d . . .
H14A H -0.0565 0.8792 0.3135 0.032 Uiso 1 1 calc R . .
H14B H -0.1999 0.8305 0.3102 0.032 Uiso 1 1 calc R . .
C15 C -0.0745(4) 0.6859(4) 0.3053(4) 0.0225(9) Uani 1 1 d . . .
H15A H -0.0243 0.6978 0.4024 0.027 Uiso 1 1 calc R . .
H15B H -0.1513 0.6207 0.2776 0.027 Uiso 1 1 calc R . .
O4 O 0.2017(3) 0.3798(2) 0.4486(3) 0.0168(6) Uani 1 1 d . . .
N3 N 0.2631(3) 0.3134(3) 0.3667(3) 0.0142(6) Uani 1 1 d . . .
C16 C 0.2390(4) 0.1917(4) 0.3319(4) 0.0173(8) Uani 1 1 d . . .
C17 C 0.1531(4) 0.1126(4) 0.3779(4) 0.0189(8) Uani 1 1 d . . .
H17A H 0.0687 0.0746 0.3014 0.023 Uiso 1 1 calc R . .
H17B H 0.1274 0.1671 0.4445 0.023 Uiso 1 1 calc R . .
C18 C 0.2336(4) 0.0073(4) 0.4397(4) 0.0187(8) Uani 1 1 d . . .
H18A H 0.3086 0.0454 0.5252 0.022 Uiso 1 1 calc R . .
H18B H 0.1725 -0.0488 0.4578 0.022 Uiso 1 1 calc R . .
C19 C 0.2924(4) -0.0700(4) 0.3471(4) 0.0208(8) Uani 1 1 d . . .
H19A H 0.2170 -0.1146 0.2648 0.025 Uiso 1 1 calc R . .
H19B H 0.3457 -0.1334 0.3911 0.025 Uiso 1 1 calc R . .
C20 C 0.3850(4) 0.0149(4) 0.3111(4) 0.0190(8) Uani 1 1 d . . .
H20A H 0.4183 -0.0367 0.2488 0.023 Uiso 1 1 calc R . .
H20B H 0.4648 0.0537 0.3924 0.023 Uiso 1 1 calc R . .
C21 C 0.3059(4) 0.1200(4) 0.2460(4) 0.0179(8) Uani 1 1 d . . .
H21A H 0.3696 0.1785 0.2340 0.022 Uiso 1 1 calc R . .
H21B H 0.2356 0.0819 0.1575 0.022 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'
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
O4 Zr1 O3 102.18(11) . . ?
O4 Zr1 O2 129.91(10) . . ?
O3 Zr1 O2 104.28(11) . . ?
O4 Zr1 O1 130.76(10) . 2_666 ?
O3 Zr1 O1 86.45(10) . 2_666 ?
O2 Zr1 O1 92.75(9) . 2_666 ?
O4 Zr1 O1 85.63(10) . . ?
O3 Zr1 O1 155.37(10) . . ?
O2 Zr1 O1 87.45(10) . . ?
O1 Zr1 O1 71.20(10) 2_666 . ?
O4 Zr1 N1 92.66(11) . . ?
O3 Zr1 N1 115.23(11) . . ?
O2 Zr1 N1 37.44(10) . . ?
O1 Zr1 N1 127.48(10) 2_666 . ?
O1 Zr1 N1 87.31(10) . . ?
O4 Zr1 N2 88.87(11) . . ?
O3 Zr1 N2 36.79(10) . . ?
O2 Zr1 N2 87.73(11) . . ?
O1 Zr1 N2 120.26(10) 2_666 . ?
O1 Zr1 N2 167.78(10) . . ?
N1 Zr1 N2 82.05(11) . . ?
O4 Zr1 N3 36.86(10) . . ?
O3 Zr1 N3 89.72(11) . . ?
O2 Zr1 N3 163.94(10) . . ?
O1 Zr1 N3 96.00(10) 2_666 . ?
O1 Zr1 N3 82.67(10) . . ?
N1 Zr1 N3 128.94(11) . . ?
N2 Zr1 N3 99.36(11) . . ?
O4 Zr1 Zr1 110.50(7) . 2_666 ?
O3 Zr1 Zr1 121.78(7) . 2_666 ?
O2 Zr1 Zr1 90.09(7) . 2_666 ?
O1 Zr1 Zr1 36.00(6) 2_666 2_666 ?
O1 Zr1 Zr1 35.20(6) . 2_666 ?
N1 Zr1 Zr1 109.96(8) . 2_666 ?
N2 Zr1 Zr1 156.02(8) . 2_666 ?
N3 Zr1 Zr1 89.11(8) . 2_666 ?
C1 O1 Zr1 132.6(2) . 2_666 ?
C1 O1 Zr1 118.4(2) . . ?
Zr1 O1 Zr1 108.80(10) 2_666 . ?
O1 C1 C2 110.4(3) . . ?
O1 C1 C3 110.3(3) . . ?
C2 C1 C3 112.6(3) . . ?
O1 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C3 C1 H1 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 O2 Zr1 74.47(17) . . ?
C4 N1 O2 121.9(3) . . ?
C4 N1 Zr1 170.1(3) . . ?
O2 N1 Zr1 68.09(16) . . ?
N1 C4 C5 125.0(3) . . ?
N1 C4 C9 116.9(3) . . ?
C5 C4 C9 118.1(3) . . ?
C4 C5 C6 110.1(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 111.6(4) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.7(3) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 110.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C4 C9 C8 112.4(3) . . ?
C4 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C4 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 O3 Zr1 76.94(18) . . ?
C10 N2 O3 120.4(3) . . ?
C10 N2 Zr1 173.2(3) . . ?
O3 N2 Zr1 66.27(17) . . ?
N2 C10 C15 119.6(3) . . ?
N2 C10 C11 122.8(3) . . ?
C15 C10 C11 117.5(3) . . ?
C10 C11 C12 112.9(3) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 112.5(4) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 110.3(3) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 110.6(3) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C10 C15 C14 112.4(3) . . ?
C10 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C10 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N3 O4 Zr1 79.77(17) . . ?
C16 N3 O4 118.5(3) . . ?
C16 N3 Zr1 175.5(3) . . ?
O4 N3 Zr1 63.38(15) . . ?
N3 C16 C21 118.8(3) . . ?
N3 C16 C17 124.7(3) . . ?
C21 C16 C17 116.3(3) . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.8(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.3(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.0(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C16 C21 C20 111.0(3) . . ?
C16 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C16 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
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 O4 2.080(3) . ?
Zr1 O3 2.099(3) . ?
Zr1 O2 2.120(3) . ?
Zr1 O1 2.150(2) 2_666 ?
Zr1 O1 2.192(2) . ?
Zr1 N1 2.201(3) . ?
Zr1 N2 2.234(3) . ?
Zr1 N3 2.290(3) . ?
Zr1 Zr1 3.5299(12) 2_666 ?
O1 C1 1.445(4) . ?
O1 Zr1 2.150(2) 2_666 ?
C1 C2 1.503(5) . ?
C1 C3 1.522(5) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O2 N1 1.389(4) . ?
N1 C4 1.280(4) . ?
C4 C5 1.484(5) . ?
C4 C9 1.491(5) . ?
C5 C6 1.548(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.520(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.521(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.524(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O3 N2 1.373(4) . ?
N2 C10 1.283(5) . ?
C10 C15 1.488(5) . ?
C10 C11 1.500(5) . ?
C11 C12 1.519(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.523(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O4 N3 1.396(4) . ?
N3 C16 1.280(5) . ?
C16 C21 1.492(5) . ?
C16 C17 1.507(5) . ?
C17 C18 1.530(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.510(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.536(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
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
O4 Zr1 O1 C1 -48.8(2) . . . . ?
O3 Zr1 O1 C1 -158.8(3) . . . . ?
O2 Zr1 O1 C1 81.5(2) . . . . ?
O1 Zr1 O1 C1 175.3(3) 2_666 . . . ?
N1 Zr1 O1 C1 44.1(2) . . . . ?
N2 Zr1 O1 C1 14.7(6) . . . . ?
N3 Zr1 O1 C1 -85.8(2) . . . . ?
Zr1 Zr1 O1 C1 175.3(3) 2_666 . . . ?
O4 Zr1 O1 Zr1 135.87(12) . . . 2_666 ?
O3 Zr1 O1 Zr1 25.9(3) . . . 2_666 ?
O2 Zr1 O1 Zr1 -93.78(11) . . . 2_666 ?
O1 Zr1 O1 Zr1 0.0 2_666 . . 2_666 ?
N1 Zr1 O1 Zr1 -131.26(12) . . . 2_666 ?
N2 Zr1 O1 Zr1 -160.7(5) . . . 2_666 ?
N3 Zr1 O1 Zr1 98.92(12) . . . 2_666 ?
Zr1 O1 C1 C2 63.3(4) 2_666 . . . ?
Zr1 O1 C1 C2 -110.7(3) . . . . ?
Zr1 O1 C1 C3 -61.9(4) 2_666 . . . ?
Zr1 O1 C1 C3 124.1(3) . . . . ?
O4 Zr1 O2 N1 -6.8(2) . . . . ?
O3 Zr1 O2 N1 113.03(17) . . . . ?
O1 Zr1 O2 N1 -159.93(17) 2_666 . . . ?
O1 Zr1 O2 N1 -88.90(17) . . . . ?
N2 Zr1 O2 N1 79.87(18) . . . . ?
N3 Zr1 O2 N1 -36.9(4) . . . . ?
Zr1 Zr1 O2 N1 -124.02(16) 2_666 . . . ?
Zr1 O2 N1 C4 -179.8(3) . . . . ?
O4 Zr1 N1 C4 -6.3(15) . . . . ?
O3 Zr1 N1 C4 98.5(15) . . . . ?
O2 Zr1 N1 C4 178.9(16) . . . . ?
O1 Zr1 N1 C4 -155.5(15) 2_666 . . . ?
O1 Zr1 N1 C4 -91.7(15) . . . . ?
N2 Zr1 N1 C4 82.2(15) . . . . ?
N3 Zr1 N1 C4 -13.4(16) . . . . ?
Zr1 Zr1 N1 C4 -119.2(15) 2_666 . . . ?
O4 Zr1 N1 O2 174.81(17) . . . . ?
O3 Zr1 N1 O2 -80.39(18) . . . . ?
O1 Zr1 N1 O2 25.6(2) 2_666 . . . ?
O1 Zr1 N1 O2 89.32(17) . . . . ?
N2 Zr1 N1 O2 -96.70(17) . . . . ?
N3 Zr1 N1 O2 167.67(15) . . . . ?
Zr1 Zr1 N1 O2 61.87(16) 2_666 . . . ?
O2 N1 C4 C5 -4.6(5) . . . . ?
Zr1 N1 C4 C5 176.5(13) . . . . ?
O2 N1 C4 C9 176.9(3) . . . . ?
Zr1 N1 C4 C9 -2.0(17) . . . . ?
N1 C4 C5 C6 -130.9(4) . . . . ?
C9 C4 C5 C6 47.6(5) . . . . ?
C4 C5 C6 C7 -50.9(4) . . . . ?
C5 C6 C7 C8 57.4(5) . . . . ?
C6 C7 C8 C9 -56.2(5) . . . . ?
N1 C4 C9 C8 130.6(4) . . . . ?
C5 C4 C9 C8 -48.0(5) . . . . ?
C7 C8 C9 C4 49.9(5) . . . . ?
O4 Zr1 O3 N2 71.19(19) . . . . ?
O2 Zr1 O3 N2 -65.89(19) . . . . ?
O1 Zr1 O3 N2 -157.83(19) 2_666 . . . ?
O1 Zr1 O3 N2 177.7(2) . . . . ?
N1 Zr1 O3 N2 -27.7(2) . . . . ?
N3 Zr1 O3 N2 106.14(19) . . . . ?
Zr1 Zr1 O3 N2 -165.08(15) 2_666 . . . ?
Zr1 O3 N2 C10 178.8(3) . . . . ?
O4 Zr1 N2 C10 76(2) . . . . ?
O3 Zr1 N2 C10 -171(2) . . . . ?
O2 Zr1 N2 C10 -54(2) . . . . ?
O1 Zr1 N2 C10 -145(2) 2_666 . . . ?
O1 Zr1 N2 C10 13(3) . . . . ?
N1 Zr1 N2 C10 -16(2) . . . . ?
N3 Zr1 N2 C10 112(2) . . . . ?
Zr1 Zr1 N2 C10 -139(2) 2_666 . . . ?
O4 Zr1 N2 O3 -112.26(19) . . . . ?
O2 Zr1 N2 O3 117.72(19) . . . . ?
O1 Zr1 N2 O3 25.9(2) 2_666 . . . ?
O1 Zr1 N2 O3 -175.4(4) . . . . ?
N1 Zr1 N2 O3 154.9(2) . . . . ?
N3 Zr1 N2 O3 -76.78(19) . . . . ?
Zr1 Zr1 N2 O3 32.6(3) 2_666 . . . ?
O3 N2 C10 C15 177.8(3) . . . . ?
Zr1 N2 C10 C15 -11(3) . . . . ?
O3 N2 C10 C11 0.0(6) . . . . ?
Zr1 N2 C10 C11 171(2) . . . . ?
N2 C10 C11 C12 -140.4(4) . . . . ?
C15 C10 C11 C12 41.8(5) . . . . ?
C10 C11 C12 C13 -47.0(5) . . . . ?
C11 C12 C13 C14 56.6(5) . . . . ?
C12 C13 C14 C15 -58.9(5) . . . . ?
N2 C10 C15 C14 137.3(4) . . . . ?
C11 C10 C15 C14 -44.8(5) . . . . ?
C13 C14 C15 C10 52.4(5) . . . . ?
O3 Zr1 O4 N3 72.76(18) . . . . ?
O2 Zr1 O4 N3 -166.61(16) . . . . ?
O1 Zr1 O4 N3 -23.1(2) 2_666 . . . ?
O1 Zr1 O4 N3 -83.62(17) . . . . ?
N1 Zr1 O4 N3 -170.72(17) . . . . ?
N2 Zr1 O4 N3 107.30(18) . . . . ?
Zr1 Zr1 O4 N3 -58.24(17) 2_666 . . . ?
Zr1 O4 N3 C16 175.4(3) . . . . ?
O4 Zr1 N3 C16 -116(3) . . . . ?
O3 Zr1 N3 C16 133(3) . . . . ?
O2 Zr1 N3 C16 -76(3) . . . . ?
O1 Zr1 N3 C16 47(3) 2_666 . . . ?
O1 Zr1 N3 C16 -24(3) . . . . ?
N1 Zr1 N3 C16 -104(3) . . . . ?
N2 Zr1 N3 C16 169(3) . . . . ?
Zr1 Zr1 N3 C16 11(3) 2_666 . . . ?
O3 Zr1 N3 O4 -111.01(17) . . . . ?
O2 Zr1 N3 O4 39.9(4) . . . . ?
O1 Zr1 N3 O4 162.59(16) 2_666 . . . ?
O1 Zr1 N3 O4 92.48(17) . . . . ?
N1 Zr1 N3 O4 12.0(2) . . . . ?
N2 Zr1 N3 O4 -75.34(18) . . . . ?
Zr1 Zr1 N3 O4 127.20(16) 2_666 . . . ?
O4 N3 C16 C21 -179.1(3) . . . . ?
Zr1 N3 C16 C21 -65(3) . . . . ?
O4 N3 C16 C17 -2.8(5) . . . . ?
Zr1 N3 C16 C17 111(3) . . . . ?
N3 C16 C17 C18 -126.7(4) . . . . ?
C21 C16 C17 C18 49.7(4) . . . . ?
C16 C17 C18 C19 -51.7(4) . . . . ?
C17 C18 C19 C20 56.7(4) . . . . ?
C18 C19 C20 C21 -56.8(4) . . . . ?
N3 C16 C21 C20 126.3(4) . . . . ?
C17 C16 C21 C20 -50.3(4) . . . . ?
C19 C20 C21 C16 52.4(4) . . . . ?
