#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229958.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229958
loop_
_publ_author_name
'Guan, Shengzhou'
'Nie, Wanli'
'Borzov, Maxim V.'
_publ_section_title
;
 Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-η)-1-[2-(1-trimethylsilyl-1H-imidazol-2-yl-κN³)-1-methylpropyl]indenyl}zirconium(IV)
;
_journal_coeditor_code           DN2668
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m540
_journal_page_last               m541
_journal_paper_doi               10.1107/S1600536811012037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zr Cl3 (C19 H25 N2 Si) (C4 H8 O)]'
_chemical_formula_moiety         'C23 H33 Cl3 N2 O Si Zr'
_chemical_formula_sum            'C23 H33 Cl3 N2 O Si Zr'
_chemical_formula_weight         579.17
_chemical_name_systematic
;
Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-η)-1-[2-(1-trimethylsilyl-
1H-imidazol-2-yl-κN³)-1-methylpropyl]indenyl}zirconium(IV)
;
_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                102.7200(10)
_cell_angle_beta                 101.4160(10)
_cell_angle_gamma                110.4560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6274(8)
_cell_length_b                   10.9496(7)
_cell_length_c                   13.1397(9)
_cell_measurement_reflns_used    7558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.23
_cell_volume                     1332.73(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0366
_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)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3757
_reflns_number_total             4871
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2668.cif
_cod_data_source_block           I
_cod_database_code               2229958
_cod_database_fobs_code          2229958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.61824(3) 0.79166(3) 0.25770(2) 0.03334(11) Uani d . 1 . .
Cl Cl1 0.58498(10) 0.81107(9) 0.07182(6) 0.0502(2) Uani d . 1 . .
Cl Cl2 0.41444(10) 0.56691(9) 0.19730(8) 0.0583(3) Uani d . 1 . .
Cl Cl3 0.72883(11) 0.73742(10) 0.41743(7) 0.0576(3) Uani d . 1 . .
Si Si1 1.16456(10) 1.26377(10) 0.27386(8) 0.0435(2) Uani d . 1 . .
O O1 0.7140(2) 0.6414(2) 0.17924(17) 0.0433(6) Uani d . 1 . .
N N1 1.0468(3) 1.1115(2) 0.2942(2) 0.0372(6) Uani d . 1 . .
N N2 0.8520(3) 0.9395(2) 0.2879(2) 0.0374(6) Uani d . 1 . .
C C1 0.9063(3) 1.0650(3) 0.2797(2) 0.0359(7) Uani d . 1 . .
C C2 1.0824(4) 1.0052(3) 0.3115(3) 0.0446(8) Uani d . 1 . .
H H2 1.1715 1.0049 0.3227 0.054 Uiso calc R 1 . .
C C3 0.9655(4) 0.9038(3) 0.3092(3) 0.0441(8) Uani d . 1 . .
H H3 0.9608 0.8215 0.3202 0.053 Uiso calc R 1 . .
C C4 0.8250(3) 1.1502(3) 0.2676(3) 0.0394(8) Uani d . 1 . .
H H4A 0.7514 1.1065 0.1979 0.047 Uiso calc R 1 . .
H H4B 0.8872 1.2394 0.2675 0.047 Uiso calc R 1 . .
C C5 0.7574(3) 1.1697(3) 0.3619(3) 0.0396(8) Uani d . 1 . .
C C6 0.7087(4) 1.2867(3) 0.3612(3) 0.0550(10) Uani d . 1 . .
H H6A 0.7895 1.3723 0.3820 0.083 Uiso calc R 1 . .
H H6B 0.6558 1.2915 0.4122 0.083 Uiso calc R 1 . .
H H6C 0.6506 1.2692 0.2892 0.083 Uiso calc R 1 . .
C C7 0.8677(4) 1.2122(4) 0.4726(3) 0.0531(9) Uani d . 1 . .
H H7A 0.9000 1.1409 0.4751 0.080 Uiso calc R 1 . .
H H7B 0.8264 1.2266 0.5304 0.080 Uiso calc R 1 . .
H H7C 0.9459 1.2957 0.4817 0.080 Uiso calc R 1 . .
C C8 0.6332(3) 1.0379(3) 0.3445(3) 0.0386(8) Uani d . 1 . .
C C9 0.6119(4) 0.9614(3) 0.4176(3) 0.0443(8) Uani d . 1 . .
H H9 0.6769 0.9818 0.4845 0.053 Uiso calc R 1 . .
C C10 0.4812(4) 0.8516(4) 0.3765(3) 0.0474(9) Uani d . 1 . .
H H10 0.4471 0.7835 0.4080 0.057 Uiso calc R 1 . .
C C11 0.4082(4) 0.8617(3) 0.2776(3) 0.0454(8) Uani d . 1 . .
C C12 0.5011(4) 0.9761(3) 0.2561(3) 0.0398(8) Uani d . 1 . .
C C13 0.4532(4) 1.0101(3) 0.1619(3) 0.0476(9) Uani d . 1 . .
H H13 0.5130 1.0835 0.1458 0.057 Uiso calc R 1 . .
C C14 0.3188(4) 0.9340(4) 0.0952(3) 0.0600(10) Uani d . 1 . .
H H14 0.2864 0.9571 0.0343 0.072 Uiso calc R 1 . .
C C15 0.2277(4) 0.8205(4) 0.1171(3) 0.0663(11) Uani d . 1 . .
H H15 0.1364 0.7703 0.0701 0.080 Uiso calc R 1 . .
C C16 0.2693(4) 0.7831(4) 0.2038(3) 0.0576(10) Uani d . 1 . .
H H16 0.2083 0.7066 0.2158 0.069 Uiso calc R 1 . .
C C17 1.1715(4) 1.4208(4) 0.3664(3) 0.0639(11) Uani d . 1 . .
H H17A 1.0850 1.4302 0.3421 0.096 Uiso calc R 1 . .
H H17B 1.2488 1.4992 0.3660 0.096 Uiso calc R 1 . .
H H17C 1.1844 1.4149 0.4393 0.096 Uiso calc R 1 . .
C C18 1.3399(4) 1.2627(4) 0.3076(4) 0.0705(12) Uani d . 1 . .
H H18A 1.3647 1.2576 0.3804 0.106 Uiso calc R 1 . .
H H18B 1.4075 1.3453 0.3034 0.106 Uiso calc R 1 . .
H H18C 1.3392 1.1845 0.2566 0.106 Uiso calc R 1 . .
C C19 1.0933(5) 1.2434(5) 0.1285(3) 0.0937(17) Uani d . 1 . .
H H19A 1.1033 1.1674 0.0837 0.141 Uiso calc R 1 . .
H H19B 1.1440 1.3258 0.1136 0.141 Uiso calc R 1 . .
H H19C 0.9954 1.2265 0.1124 0.141 Uiso calc R 1 . .
C C20 0.6892(6) 0.5070(4) 0.1915(4) 0.0815(15) Uani d . 1 . .
H H20A 0.7063 0.5130 0.2682 0.098 Uiso calc R 1 . .
H H20B 0.5925 0.4431 0.1522 0.098 Uiso calc R 1 . .
C C21 0.7848(6) 0.4608(5) 0.1475(5) 0.0927(17) Uani d . 1 . .
H H21A 0.7346 0.3666 0.0995 0.111 Uiso calc R 1 . .
H H21B 0.8587 0.4645 0.2064 0.111 Uiso calc R 1 . .
C C22 0.8460(5) 0.5506(4) 0.0862(4) 0.0704(12) Uani d . 1 . .
H H22A 0.8309 0.4973 0.0120 0.085 Uiso calc R 1 . .
H H22B 0.9464 0.6030 0.1213 0.085 Uiso calc R 1 . .
C C23 0.7710(4) 0.6442(4) 0.0868(3) 0.0541(10) Uani d . 1 . .
H H23A 0.8359 0.7368 0.0961 0.065 Uiso calc R 1 . .
H H23B 0.6958 0.6117 0.0188 0.065 Uiso calc R 1 . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zr1 O1 . . 77.04(8) ?
N2 Zr1 Cl1 . . 84.08(6) ?
O1 Zr1 Cl1 . . 79.04(6) ?
N2 Zr1 C10 . . 120.70(10) ?
O1 Zr1 C10 . . 151.10(10) ?
Cl1 Zr1 C10 . . 122.63(9) ?
N2 Zr1 Cl2 . . 155.51(7) ?
O1 Zr1 Cl2 . . 78.56(6) ?
Cl1 Zr1 Cl2 . . 93.30(3) ?
C10 Zr1 Cl2 . . 81.10(8) ?
N2 Zr1 Cl3 . . 81.90(7) ?
O1 Zr1 Cl3 . . 76.92(6) ?
Cl1 Zr1 Cl3 . . 154.33(3) ?
C10 Zr1 Cl3 . . 83.04(9) ?
Cl2 Zr1 Cl3 . . 90.66(3) ?
N2 Zr1 C9 . . 88.44(10) ?
O1 Zr1 C9 . . 151.65(10) ?
Cl1 Zr1 C9 . . 124.05(8) ?
C10 Zr1 C9 . . 32.26(11) ?
Cl2 Zr1 C9 . . 112.69(8) ?
Cl3 Zr1 C9 . . 77.01(8) ?
N2 Zr1 C8 . . 75.20(9) ?
O1 Zr1 C8 . . 151.85(9) ?
Cl1 Zr1 C8 . . 93.50(7) ?
C10 Zr1 C8 . . 53.60(11) ?
Cl2 Zr1 C8 . . 129.29(8) ?
Cl3 Zr1 C8 . . 103.50(7) ?
C9 Zr1 C8 . . 31.77(10) ?
N2 Zr1 C11 . . 127.00(10) ?
O1 Zr1 C11 . . 153.12(10) ?
Cl1 Zr1 C11 . . 90.77(8) ?
C10 Zr1 C11 . . 32.11(11) ?
Cl2 Zr1 C11 . . 77.27(8) ?
Cl3 Zr1 C11 . . 114.83(8) ?
C9 Zr1 C11 . . 52.20(11) ?
C8 Zr1 C11 . . 52.45(10) ?
N2 Zr1 C12 . . 98.51(9) ?
O1 Zr1 C12 . . 153.90(9) ?
Cl1 Zr1 C12 . . 74.91(7) ?
C10 Zr1 C12 . . 52.31(11) ?
Cl2 Zr1 C12 . . 104.31(8) ?
Cl3 Zr1 C12 . . 128.42(7) ?
C9 Zr1 C12 . . 51.57(10) ?
C8 Zr1 C12 . . 31.59(9) ?
C11 Zr1 C12 . . 30.75(10) ?
N1 Si1 C18 . . 106.39(16) ?
N1 Si1 C19 . . 104.76(17) ?
C18 Si1 C19 . . 113.1(2) ?
N1 Si1 C17 . . 111.00(15) ?
C18 Si1 C17 . . 108.7(2) ?
C19 Si1 C17 . . 112.6(2) ?
C20 O1 C23 . . 105.4(3) ?
C20 O1 Zr1 . . 125.3(2) ?
C23 O1 Zr1 . . 126.99(18) ?
C1 N1 C2 . . 105.3(3) ?
C1 N1 Si1 . . 129.6(2) ?
C2 N1 Si1 . . 124.4(2) ?
C1 N2 C3 . . 104.8(3) ?
C1 N2 Zr1 . . 130.6(2) ?
C3 N2 Zr1 . . 124.4(2) ?
N2 C1 N1 . . 112.3(3) ?
N2 C1 C4 . . 123.7(3) ?
N1 C1 C4 . . 123.7(3) ?
C3 C2 N1 . . 107.6(3) ?
C3 C2 H2 . . 126.2 ?
N1 C2 H2 . . 126.2 ?
C2 C3 N2 . . 109.9(3) ?
C2 C3 H3 . . 125.0 ?
N2 C3 H3 . . 125.0 ?
C1 C4 C5 . . 111.8(3) ?
C1 C4 H4A . . 109.3 ?
C5 C4 H4A . . 109.3 ?
C1 C4 H4B . . 109.3 ?
C5 C4 H4B . . 109.3 ?
H4A C4 H4B . . 107.9 ?
C8 C5 C7 . . 110.9(3) ?
C8 C5 C6 . . 110.0(3) ?
C7 C5 C6 . . 107.8(3) ?
C8 C5 C4 . . 109.5(2) ?
C7 C5 C4 . . 109.8(3) ?
C6 C5 C4 . . 108.7(3) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C12 . . 105.6(3) ?
C9 C8 C5 . . 127.4(3) ?
C12 C8 C5 . . 126.4(3) ?
C9 C8 Zr1 . . 69.73(17) ?
C12 C8 Zr1 . . 77.94(18) ?
C5 C8 Zr1 . . 124.3(2) ?
C10 C9 C8 . . 110.9(3) ?
C10 C9 Zr1 . . 72.37(18) ?
C8 C9 Zr1 . . 78.51(18) ?
C10 C9 H9 . . 124.5 ?
C8 C9 H9 . . 124.5 ?
Zr1 C9 H9 . . 116.3 ?
C9 C10 C11 . . 107.8(3) ?
C9 C10 Zr1 . . 75.37(19) ?
C11 C10 Zr1 . . 80.5(2) ?
C9 C10 H10 . . 126.1 ?
C11 C10 H10 . . 126.1 ?
Zr1 C10 H10 . . 110.7 ?
C10 C11 C12 . . 107.7(3) ?
C10 C11 C16 . . 132.9(3) ?
C12 C11 C16 . . 119.4(3) ?
C10 C11 Zr1 . . 67.36(19) ?
C12 C11 Zr1 . . 77.67(19) ?
C16 C11 Zr1 . . 121.4(2) ?
C13 C12 C11 . . 119.2(3) ?
C13 C12 C8 . . 133.1(3) ?
C11 C12 C8 . . 107.7(3) ?
C13 C12 Zr1 . . 124.3(2) ?
C11 C12 Zr1 . . 71.58(19) ?
C8 C12 Zr1 . . 70.47(18) ?
C14 C13 C12 . . 119.3(3) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C13 C14 C15 . . 121.1(4) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C16 C15 C14 . . 121.7(4) ?
C16 C15 H15 . . 119.2 ?
C14 C15 H15 . . 119.2 ?
C15 C16 C11 . . 119.4(4) ?
C15 C16 H16 . . 120.3 ?
C11 C16 H16 . . 120.3 ?
Si1 C17 H17A . . 109.5 ?
Si1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si1 C18 H18A . . 109.5 ?
Si1 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si1 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si1 C19 H19A . . 109.5 ?
Si1 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si1 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 O1 . . 107.4(3) ?
C21 C20 H20A . . 110.2 ?
O1 C20 H20A . . 110.2 ?
C21 C20 H20B . . 110.2 ?
O1 C20 H20B . . 110.2 ?
H20A C20 H20B . . 108.5 ?
C20 C21 C22 . . 108.4(4) ?
C20 C21 H21A . . 110.0 ?
C22 C21 H21A . . 110.0 ?
C20 C21 H21B . . 110.0 ?
C22 C21 H21B . . 110.0 ?
H21A C21 H21B . . 108.4 ?
C21 C22 C23 . . 105.2(3) ?
C21 C22 H22A . . 110.7 ?
C23 C22 H22A . . 110.7 ?
C21 C22 H22B . . 110.7 ?
C23 C22 H22B . . 110.7 ?
H22A C22 H22B . . 108.8 ?
O1 C23 C22 . . 105.5(3) ?
O1 C23 H23A . . 110.6 ?
C22 C23 H23A . . 110.6 ?
O1 C23 H23B . . 110.6 ?
C22 C23 H23B . . 110.6 ?
H23A C23 H23B . . 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N2 . 2.338(3) ?
Zr1 O1 . 2.375(2) ?
Zr1 Cl1 . 2.4647(8) ?
Zr1 C10 . 2.472(3) ?
Zr1 Cl2 . 2.4720(9) ?
Zr1 Cl3 . 2.4898(9) ?
Zr1 C9 . 2.509(3) ?
Zr1 C8 . 2.622(3) ?
Zr1 C11 . 2.642(3) ?
Zr1 C12 . 2.720(3) ?
Si1 N1 . 1.814(3) ?
Si1 C18 . 1.833(4) ?
Si1 C19 . 1.842(4) ?
Si1 C17 . 1.843(4) ?
O1 C20 . 1.453(4) ?
O1 C23 . 1.462(4) ?
N1 C1 . 1.356(4) ?
N1 C2 . 1.392(4) ?
N2 C1 . 1.329(4) ?
N2 C3 . 1.390(4) ?
C1 C4 . 1.488(4) ?
C2 C3 . 1.335(5) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.563(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C8 . 1.511(4) ?
C5 C7 . 1.534(5) ?
C5 C6 . 1.541(4) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C9 . 1.408(4) ?
C8 C12 . 1.457(4) ?
C9 C10 . 1.384(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.424(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.424(5) ?
C11 C16 . 1.427(5) ?
C12 C13 . 1.420(5) ?
C13 C14 . 1.361(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.411(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.339(5) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.445(6) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.465(6) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.503(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 H23A . 0.9700 ?
C23 H23B . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Zr1 O1 C20 . . . . 137.0(3) ?
Cl1 Zr1 O1 C20 . . . . -136.6(3) ?
C10 Zr1 O1 C20 . . . . 5.1(4) ?
Cl2 Zr1 O1 C20 . . . . -41.0(3) ?
Cl3 Zr1 O1 C20 . . . . 52.4(3) ?
C9 Zr1 O1 C20 . . . . 76.0(4) ?
C8 Zr1 O1 C20 . . . . 146.7(3) ?
C11 Zr1 O1 C20 . . . . -67.2(4) ?
C12 Zr1 O1 C20 . . . . -140.2(3) ?
N2 Zr1 O1 C23 . . . . -62.6(3) ?
Cl1 Zr1 O1 C23 . . . . 23.7(3) ?
C10 Zr1 O1 C23 . . . . 165.5(3) ?
Cl2 Zr1 O1 C23 . . . . 119.4(3) ?
Cl3 Zr1 O1 C23 . . . . -147.2(3) ?
C9 Zr1 O1 C23 . . . . -123.6(3) ?
C8 Zr1 O1 C23 . . . . -53.0(4) ?
C11 Zr1 O1 C23 . . . . 93.1(3) ?
C12 Zr1 O1 C23 . . . . 20.2(4) ?
C18 Si1 N1 C1 . . . . -179.5(3) ?
C19 Si1 N1 C1 . . . . -59.5(3) ?
C17 Si1 N1 C1 . . . . 62.4(3) ?
C18 Si1 N1 C2 . . . . -10.9(3) ?
C19 Si1 N1 C2 . . . . 109.2(3) ?
C17 Si1 N1 C2 . . . . -129.0(3) ?
O1 Zr1 N2 C1 . . . . 139.2(3) ?
Cl1 Zr1 N2 C1 . . . . 59.1(3) ?
C10 Zr1 N2 C1 . . . . -65.6(3) ?
Cl2 Zr1 N2 C1 . . . . 144.0(2) ?
Cl3 Zr1 N2 C1 . . . . -142.5(3) ?
C9 Zr1 N2 C1 . . . . -65.4(3) ?
C8 Zr1 N2 C1 . . . . -36.1(3) ?
C11 Zr1 N2 C1 . . . . -27.4(3) ?
C12 Zr1 N2 C1 . . . . -14.6(3) ?
O1 Zr1 N2 C3 . . . . -34.1(2) ?
Cl1 Zr1 N2 C3 . . . . -114.2(2) ?
C10 Zr1 N2 C3 . . . . 121.2(2) ?
Cl2 Zr1 N2 C3 . . . . -29.2(3) ?
Cl3 Zr1 N2 C3 . . . . 44.3(2) ?
C9 Zr1 N2 C3 . . . . 121.4(2) ?
C8 Zr1 N2 C3 . . . . 150.6(3) ?
C11 Zr1 N2 C3 . . . . 159.3(2) ?
C12 Zr1 N2 C3 . . . . 172.1(2) ?
C3 N2 C1 N1 . . . . 0.1(3) ?
Zr1 N2 C1 N1 . . . . -174.11(19) ?
C3 N2 C1 C4 . . . . -174.0(3) ?
Zr1 N2 C1 C4 . . . . 11.8(4) ?
C2 N1 C1 N2 . . . . 0.7(3) ?
Si1 N1 C1 N2 . . . . 171.1(2) ?
C2 N1 C1 C4 . . . . 174.8(3) ?
Si1 N1 C1 C4 . . . . -14.8(4) ?
C1 N1 C2 C3 . . . . -1.3(4) ?
Si1 N1 C2 C3 . . . . -172.3(2) ?
N1 C2 C3 N2 . . . . 1.5(4) ?
C1 N2 C3 C2 . . . . -1.0(4) ?
Zr1 N2 C3 C2 . . . . 173.7(2) ?
N2 C1 C4 C5 . . . . 55.6(4) ?
N1 C1 C4 C5 . . . . -117.8(3) ?
C1 C4 C5 C8 . . . . -74.1(3) ?
C1 C4 C5 C7 . . . . 47.9(4) ?
C1 C4 C5 C6 . . . . 165.6(3) ?
C7 C5 C8 C9 . . . . 2.0(4) ?
C6 C5 C8 C9 . . . . -117.1(4) ?
C4 C5 C8 C9 . . . . 123.5(3) ?
C7 C5 C8 C12 . . . . 171.5(3) ?
C6 C5 C8 C12 . . . . 52.4(4) ?
C4 C5 C8 C12 . . . . -67.1(4) ?
C7 C5 C8 Zr1 . . . . -87.6(3) ?
C6 C5 C8 Zr1 . . . . 153.3(2) ?
C4 C5 C8 Zr1 . . . . 33.8(3) ?
N2 Zr1 C8 C9 . . . . -111.9(2) ?
O1 Zr1 C8 C9 . . . . -121.7(2) ?
Cl1 Zr1 C8 C9 . . . . 165.2(2) ?
C10 Zr1 C8 C9 . . . . 36.4(2) ?
Cl2 Zr1 C8 C9 . . . . 68.0(2) ?
Cl3 Zr1 C8 C9 . . . . -34.2(2) ?
C11 Zr1 C8 C9 . . . . 76.9(2) ?
C12 Zr1 C8 C9 . . . . 111.9(3) ?
N2 Zr1 C8 C12 . . . . 136.2(2) ?
O1 Zr1 C8 C12 . . . . 126.5(2) ?
Cl1 Zr1 C8 C12 . . . . 53.30(18) ?
C10 Zr1 C8 C12 . . . . -75.5(2) ?
Cl2 Zr1 C8 C12 . . . . -43.9(2) ?
Cl3 Zr1 C8 C12 . . . . -146.08(17) ?
C9 Zr1 C8 C12 . . . . -111.9(3) ?
C11 Zr1 C8 C12 . . . . -34.97(18) ?
N2 Zr1 C8 C5 . . . . 10.2(2) ?
O1 Zr1 C8 C5 . . . . 0.4(4) ?
Cl1 Zr1 C8 C5 . . . . -72.7(2) ?
C10 Zr1 C8 C5 . . . . 158.5(3) ?
Cl2 Zr1 C8 C5 . . . . -169.9(2) ?
Cl3 Zr1 C8 C5 . . . . 87.9(2) ?
C9 Zr1 C8 C5 . . . . 122.1(4) ?
C11 Zr1 C8 C5 . . . . -161.0(3) ?
C12 Zr1 C8 C5 . . . . -126.0(3) ?
C12 C8 C9 C10 . . . . 4.6(4) ?
C5 C8 C9 C10 . . . . 175.8(3) ?
Zr1 C8 C9 C10 . . . . -65.9(2) ?
C12 C8 C9 Zr1 . . . . 70.5(2) ?
C5 C8 C9 Zr1 . . . . -118.3(3) ?
N2 Zr1 C9 C10 . . . . -179.7(2) ?
O1 Zr1 C9 C10 . . . . -121.2(2) ?
Cl1 Zr1 C9 C10 . . . . 98.5(2) ?
Cl2 Zr1 C9 C10 . . . . -12.4(2) ?
Cl3 Zr1 C9 C10 . . . . -97.6(2) ?
C8 Zr1 C9 C10 . . . . 116.5(3) ?
C11 Zr1 C9 C10 . . . . 38.8(2) ?
C12 Zr1 C9 C10 . . . . 78.2(2) ?
N2 Zr1 C9 C8 . . . . 63.8(2) ?
O1 Zr1 C9 C8 . . . . 122.3(2) ?
Cl1 Zr1 C9 C8 . . . . -18.0(2) ?
C10 Zr1 C9 C8 . . . . -116.5(3) ?
Cl2 Zr1 C9 C8 . . . . -128.95(18) ?
Cl3 Zr1 C9 C8 . . . . 145.9(2) ?
C11 Zr1 C9 C8 . . . . -77.7(2) ?
C12 Zr1 C9 C8 . . . . -38.36(19) ?
C8 C9 C10 C11 . . . . -5.0(4) ?
Zr1 C9 C10 C11 . . . . -74.8(2) ?
C8 C9 C10 Zr1 . . . . 69.8(2) ?
N2 Zr1 C10 C9 . . . . 0.4(2) ?
O1 Zr1 C10 C9 . . . . 122.8(2) ?
Cl1 Zr1 C10 C9 . . . . -103.4(2) ?
Cl2 Zr1 C10 C9 . . . . 168.4(2) ?
Cl3 Zr1 C10 C9 . . . . 76.6(2) ?
C8 Zr1 C10 C9 . . . . -35.82(19) ?
C11 Zr1 C10 C9 . . . . -111.4(3) ?
C12 Zr1 C10 C9 . . . . -75.7(2) ?
N2 Zr1 C10 C11 . . . . 111.8(2) ?
O1 Zr1 C10 C11 . . . . -125.8(2) ?
Cl1 Zr1 C10 C11 . . . . 8.0(2) ?
Cl2 Zr1 C10 C11 . . . . -80.22(19) ?
Cl3 Zr1 C10 C11 . . . . -172.0(2) ?
C9 Zr1 C10 C11 . . . . 111.4(3) ?
C8 Zr1 C10 C11 . . . . 75.5(2) ?
C12 Zr1 C10 C11 . . . . 35.71(19) ?
C9 C10 C11 C12 . . . . 3.3(4) ?
Zr1 C10 C11 C12 . . . . -67.9(2) ?
C9 C10 C11 C16 . . . . -176.3(4) ?
Zr1 C10 C11 C16 . . . . 112.6(4) ?
C9 C10 C11 Zr1 . . . . 71.2(2) ?
N2 Zr1 C11 C10 . . . . -90.1(2) ?
O1 Zr1 C11 C10 . . . . 119.9(2) ?
Cl1 Zr1 C11 C10 . . . . -173.27(19) ?
Cl2 Zr1 C11 C10 . . . . 93.5(2) ?
Cl3 Zr1 C11 C10 . . . . 8.8(2) ?
C9 Zr1 C11 C10 . . . . -38.98(19) ?
C8 Zr1 C11 C10 . . . . -79.4(2) ?
C12 Zr1 C11 C10 . . . . -115.4(3) ?
N2 Zr1 C11 C12 . . . . 25.3(2) ?
O1 Zr1 C11 C12 . . . . -124.7(2) ?
Cl1 Zr1 C11 C12 . . . . -57.87(19) ?
C10 Zr1 C11 C12 . . . . 115.4(3) ?
Cl2 Zr1 C11 C12 . . . . -151.1(2) ?
Cl3 Zr1 C11 C12 . . . . 124.17(18) ?
C9 Zr1 C11 C12 . . . . 76.4(2) ?
C8 Zr1 C11 C12 . . . . 35.96(18) ?
N2 Zr1 C11 C16 . . . . 142.3(3) ?
O1 Zr1 C11 C16 . . . . -7.6(4) ?
Cl1 Zr1 C11 C16 . . . . 59.2(3) ?
C10 Zr1 C11 C16 . . . . -127.5(4) ?
Cl2 Zr1 C11 C16 . . . . -34.0(3) ?
Cl3 Zr1 C11 C16 . . . . -118.8(3) ?
C9 Zr1 C11 C16 . . . . -166.5(4) ?
C8 Zr1 C11 C16 . . . . 153.0(3) ?
C12 Zr1 C11 C16 . . . . 117.1(4) ?
C10 C11 C12 C13 . . . . -179.3(3) ?
C16 C11 C12 C13 . . . . 0.3(5) ?
Zr1 C11 C12 C13 . . . . 119.6(3) ?
C10 C11 C12 C8 . . . . -0.5(4) ?
C16 C11 C12 C8 . . . . 179.1(3) ?
Zr1 C11 C12 C8 . . . . -61.6(2) ?
C10 C11 C12 Zr1 . . . . 61.1(2) ?
C16 C11 C12 Zr1 . . . . -119.3(3) ?
C9 C8 C12 C13 . . . . 176.2(3) ?
C5 C8 C12 C13 . . . . 4.8(6) ?
Zr1 C8 C12 C13 . . . . -119.1(4) ?
C9 C8 C12 C11 . . . . -2.4(4) ?
C5 C8 C12 C11 . . . . -173.7(3) ?
Zr1 C8 C12 C11 . . . . 62.3(2) ?
C9 C8 C12 Zr1 . . . . -64.7(2) ?
C5 C8 C12 Zr1 . . . . 124.0(3) ?
N2 Zr1 C12 C13 . . . . 86.9(3) ?
O1 Zr1 C12 C13 . . . . 9.0(4) ?
Cl1 Zr1 C12 C13 . . . . 5.4(3) ?
C10 Zr1 C12 C13 . . . . -150.7(3) ?
Cl2 Zr1 C12 C13 . . . . -84.2(3) ?
Cl3 Zr1 C12 C13 . . . . 173.3(2) ?
C9 Zr1 C12 C13 . . . . 168.0(3) ?
C8 Zr1 C12 C13 . . . . 129.4(4) ?
C11 Zr1 C12 C13 . . . . -113.3(4) ?
N2 Zr1 C12 C11 . . . . -159.8(2) ?
O1 Zr1 C12 C11 . . . . 122.3(2) ?
Cl1 Zr1 C12 C11 . . . . 118.7(2) ?
C10 Zr1 C12 C11 . . . . -37.4(2) ?
Cl2 Zr1 C12 C11 . . . . 29.1(2) ?
Cl3 Zr1 C12 C11 . . . . -73.4(2) ?
C9 Zr1 C12 C11 . . . . -78.7(2) ?
C8 Zr1 C12 C11 . . . . -117.3(3) ?
N2 Zr1 C12 C8 . . . . -42.55(19) ?
O1 Zr1 C12 C8 . . . . -120.4(2) ?
Cl1 Zr1 C12 C8 . . . . -124.02(19) ?
C10 Zr1 C12 C8 . . . . 79.9(2) ?
Cl2 Zr1 C12 C8 . . . . 146.39(17) ?
Cl3 Zr1 C12 C8 . . . . 43.8(2) ?
C9 Zr1 C12 C8 . . . . 38.59(18) ?
C11 Zr1 C12 C8 . . . . 117.3(3) ?
C11 C12 C13 C14 . . . . 1.2(5) ?
C8 C12 C13 C14 . . . . -177.3(4) ?
Zr1 C12 C13 C14 . . . . 87.9(4) ?
C12 C13 C14 C15 . . . . -1.4(6) ?
C13 C14 C15 C16 . . . . 0.0(6) ?
C14 C15 C16 C11 . . . . 1.5(6) ?
C10 C11 C16 C15 . . . . 177.9(4) ?
C12 C11 C16 C15 . . . . -1.6(6) ?
Zr1 C11 C16 C15 . . . . -94.9(4) ?
C23 O1 C20 C21 . . . . 25.8(5) ?
Zr1 O1 C20 C21 . . . . -170.3(3) ?
O1 C20 C21 C22 . . . . -12.5(6) ?
C20 C21 C22 C23 . . . . -5.4(6) ?
C20 O1 C23 C22 . . . . -28.9(4) ?
Zr1 O1 C23 C22 . . . . 167.7(2) ?
C21 C22 C23 O1 . . . . 21.1(5) ?
