#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227646.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_2227646
loop_
_publ_author_name
'Kaleta, Katharina'
'Arndt, Perdita'
'Spannenberg, Anke'
'Rosenthal, Uwe'
_publ_section_title
;
 (tert-Butylimido)bis(η⁵-cyclopentadienyl)pyridinezirconium(IV)
;
_journal_coeditor_code           IM2220
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1180
_journal_paper_doi               10.1107/S1600536810033556
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zr (C5 H5)2 (C4 H9 N) (C5 H5 N)]'
_chemical_formula_moiety         'C19 H24 N2 Zr'
_chemical_formula_sum            'C19 H24 N2 Zr'
_chemical_formula_weight         371.62
_chemical_name_systematic
;
(tert-Butylimido)bis(η⁵-cyclopentadienyl)pyridinezirconium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3946(2)
_cell_length_b                   13.6156(4)
_cell_length_c                   14.4126(3)
_cell_measurement_reflns_used    11751
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.00
_cell_volume                     1843.56(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35444
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.379
_refine_ls_abs_structure_details 'Flack (1983), 2169 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_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)+(0.0430P)²+0.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                4752
_reflns_number_total             4990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2220.cif
_cod_data_source_block           I
_cod_database_code               2227646
_cod_database_fobs_code          2227646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C C2A -0.0298(4) 0.5132(4) 0.2054(4) 0.0710(13) Uiso d PD 0.634(5) A 1
H H2A1 -0.0198 0.5691 0.2477 0.107 Uiso calc PR 0.634(5) A 1
H H2A2 -0.1118 0.4734 0.2241 0.107 Uiso calc PR 0.634(5) A 1
H H2A3 -0.0441 0.5373 0.1420 0.107 Uiso calc PR 0.634(5) A 1
C C3A 0.1191(6) 0.4163(4) 0.3089(2) 0.0765(14) Uiso d PD 0.634(5) A 1
H H3A1 0.1243 0.4733 0.3502 0.115 Uiso calc PR 0.634(5) A 1
H H3A2 0.2062 0.3772 0.3152 0.115 Uiso calc PR 0.634(5) A 1
H H3A3 0.0366 0.3760 0.3256 0.115 Uiso calc PR 0.634(5) A 1
C C4A 0.0964(5) 0.3633(3) 0.1445(3) 0.0690(13) Uiso d PD 0.634(5) A 1
H H4A1 0.1846 0.3253 0.1493 0.103 Uiso calc PR 0.634(5) A 1
H H4A2 0.0841 0.3862 0.0806 0.103 Uiso calc PR 0.634(5) A 1
H H4A3 0.0155 0.3219 0.1620 0.103 Uiso calc PR 0.634(5) A 1
C C2B 0.0023(10) 0.4490(9) 0.1272(6) 0.095(3) Uiso d PD 0.366(5) A 2
H H2B1 0.0528 0.4262 0.0717 0.143 Uiso calc PR 0.366(5) A 2
H H2B2 -0.0348 0.5153 0.1162 0.143 Uiso calc PR 0.366(5) A 2
H H2B3 -0.0769 0.4044 0.1408 0.143 Uiso calc PR 0.366(5) A 2
C C3B 0.0215(10) 0.4865(7) 0.2929(5) 0.081(3) Uiso d PD 0.366(5) A 2
H H3B1 -0.0046 0.5556 0.2843 0.122 Uiso calc PR 0.366(5) A 2
H H3B2 0.0806 0.4799 0.3486 0.122 Uiso calc PR 0.366(5) A 2
H H3B3 -0.0650 0.4470 0.3001 0.122 Uiso calc PR 0.366(5) A 2
C C4B 0.1428(12) 0.3436(3) 0.2234(6) 0.078(2) Uiso d PD 0.366(5) A 2
H H4B1 0.1974 0.3200 0.1700 0.117 Uiso calc PR 0.366(5) A 2
H H4B2 0.0556 0.3047 0.2297 0.117 Uiso calc PR 0.366(5) A 2
H H4B3 0.2003 0.3370 0.2798 0.117 Uiso calc PR 0.366(5) A 2
C C1 0.1041(2) 0.45092(16) 0.20903(15) 0.0500(5) Uani d D 1 . .
C C15 0.6237(2) 0.54813(15) 0.02869(15) 0.0469(4) Uani d . 1 . .
H H15 0.6509 0.6142 0.0403 0.056 Uiso calc R 1 . .
C C16 0.7109(3) 0.49094(19) -0.02490(19) 0.0627(7) Uani d D 1 . .
H H16 0.7964 0.5172 -0.0498 0.075 Uiso calc R 1 . .
C C17 0.6736(3) 0.39523(18) -0.04233(19) 0.0737(9) Uani d D 1 . .
H H17 0.7332 0.3538 -0.0784 0.088 Uiso calc R 1 . .
C C18 0.5476(3) 0.36108(19) -0.00621(19) 0.0722(9) Uani d D 1 . .
H H18 0.5181 0.2955 -0.0181 0.087 Uiso calc R 1 . .
C C19 0.4643(3) 0.42177(15) 0.04710(15) 0.0493(5) Uani d . 1 . .
H H19 0.3776 0.3970 0.0717 0.059 Uiso calc R 1 . .
N N1 0.22557(16) 0.51038(11) 0.18718(11) 0.0361(3) Uani d . 1 A .
N N2 0.50127(18) 0.51501(12) 0.06570(11) 0.0383(3) Uani d . 1 A .
Zr Zr1 0.363638(15) 0.605190(11) 0.172085(11) 0.03033(5) Uani d . 1 . .
C C5 0.16807(18) 0.72069(14) 0.12010(16) 0.0645(8) Uani d G 1 A .
H H5 0.0771 0.7076 0.1462 0.077 Uiso calc R 1 . .
C C6 0.2709(2) 0.78328(13) 0.15691(17) 0.0720(9) Uani d G 1 A .
H H6 0.2625 0.8204 0.2125 0.086 Uiso calc R 1 . .
C C7 0.3884(2) 0.78188(13) 0.09794(17) 0.0748(9) Uani d G 1 A .
H H7 0.4741 0.8179 0.1062 0.090 Uiso calc R 1 . .
C C8 0.3582(2) 0.71844(15) 0.02469(14) 0.0712(8) Uani d G 1 A .
H H8 0.4197 0.7036 -0.0257 0.085 Uiso calc R 1 . .
C C9 0.2220(2) 0.68063(15) 0.03839(14) 0.0680(8) Uani d G 1 A .
H H9 0.1743 0.6355 -0.0011 0.082 Uiso calc R 1 . .
C C10 0.5757(3) 0.54733(18) 0.27310(18) 0.0803(10) Uani d G 1 A .
H H10 0.6232 0.4895 0.2532 0.096 Uiso calc R 1 . .
C C11 0.4565(3) 0.5510(2) 0.32905(16) 0.0944(12) Uani d G 1 A .
H H11 0.4076 0.4961 0.3544 0.113 Uiso calc R 1 . .
C C12 0.4209(3) 0.6485(3) 0.34173(13) 0.0959(13) Uani d G 1 A .
H H12 0.3431 0.6724 0.3773 0.115 Uiso calc R 1 . .
C C13 0.5180(3) 0.7050(2) 0.29362(17) 0.0829(10) Uani d G 1 A .
H H13 0.5188 0.7747 0.2903 0.099 Uiso calc R 1 . .
C C14 0.6137(2) 0.64251(19) 0.25120(15) 0.0731(8) Uani d G 1 A .
H H14 0.6919 0.6616 0.2136 0.088 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'
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
C1 C2A H2A1 . . 109.5 ?
C1 C2A H2A2 . . 109.5 ?
H2A1 C2A H2A2 . . 109.5 ?
C1 C2A H2A3 . . 109.5 ?
H2A1 C2A H2A3 . . 109.5 ?
H2A2 C2A H2A3 . . 109.5 ?
C1 C3A H3A1 . . 109.5 ?
C1 C3A H3A2 . . 109.5 ?
H3A1 C3A H3A2 . . 109.5 ?
C1 C3A H3A3 . . 109.5 ?
H3A1 C3A H3A3 . . 109.5 ?
H3A2 C3A H3A3 . . 109.5 ?
C1 C4A H4A1 . . 109.5 ?
C1 C4A H4A2 . . 109.5 ?
H4A1 C4A H4A2 . . 109.5 ?
C1 C4A H4A3 . . 109.5 ?
H4A1 C4A H4A3 . . 109.5 ?
H4A2 C4A H4A3 . . 109.5 ?
C1 C2B H2B1 . . 109.5 ?
C1 C2B H2B2 . . 109.5 ?
H2B1 C2B H2B2 . . 109.5 ?
C1 C2B H2B3 . . 109.5 ?
H2B1 C2B H2B3 . . 109.5 ?
H2B2 C2B H2B3 . . 109.5 ?
C1 C3B H3B1 . . 109.5 ?
C1 C3B H3B2 . . 109.5 ?
H3B1 C3B H3B2 . . 109.5 ?
C1 C3B H3B3 . . 109.5 ?
H3B1 C3B H3B3 . . 109.5 ?
H3B2 C3B H3B3 . . 109.5 ?
C1 C4B H4B1 . . 109.5 ?
C1 C4B H4B2 . . 109.5 ?
H4B1 C4B H4B2 . . 109.5 ?
C1 C4B H4B3 . . 109.5 ?
H4B1 C4B H4B3 . . 109.5 ?
H4B2 C4B H4B3 . . 109.5 ?
N1 C1 C4A . . 110.4(2) ?
N1 C1 C3B . . 113.7(4) ?
C4A C1 C3B . . 135.8(5) ?
N1 C1 C2A . . 109.7(2) ?
C4A C1 C2A . . 112.3(3) ?
C3B C1 C2A . . 54.9(4) ?
N1 C1 C2B . . 109.9(5) ?
C4A C1 C2B . . 58.6(5) ?
C3B C1 C2B . . 107.6(6) ?
C2A C1 C2B . . 57.3(5) ?
N1 C1 C4B . . 112.5(4) ?
C4A C1 C4B . . 48.5(4) ?
C3B C1 C4B . . 108.7(6) ?
C2A C1 C4B . . 137.7(5) ?
C2B C1 C4B . . 103.9(6) ?
N1 C1 C3A . . 108.0(3) ?
C4A C1 C3A . . 109.9(3) ?
C3B C1 C3A . . 52.6(4) ?
C2A C1 C3A . . 106.4(3) ?
C2B C1 C3A . . 142.0(5) ?
C4B C1 C3A . . 63.3(4) ?
N2 C15 C16 . . 123.0(2) ?
N2 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C15 C16 C17 . . 119.4(2) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C16 C17 C18 . . 118.2(2) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C19 C18 C17 . . 119.9(2) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
N2 C19 C18 . . 122.2(2) ?
N2 C19 H19 . . 118.9 ?
C18 C19 H19 . . 118.9 ?
C1 N1 Zr1 . . 168.93(13) ?
C19 N2 C15 . . 117.30(17) ?
C19 N2 Zr1 . . 118.78(14) ?
C15 N2 Zr1 . . 123.60(14) ?
N1 Zr1 N2 . . 95.64(6) ?
N1 Zr1 C5 . . 87.67(7) ?
N2 Zr1 C5 . . 122.03(7) ?
N1 Zr1 C11 . . 86.16(8) ?
N2 Zr1 C11 . . 103.93(9) ?
C5 Zr1 C11 . . 134.01(9) ?
N1 Zr1 C9 . . 90.23(7) ?
N2 Zr1 C9 . . 90.26(6) ?
N1 Zr1 C12 . . 101.27(8) ?
N2 Zr1 C12 . . 128.65(8) ?
C5 Zr1 C12 . . 106.90(9) ?
C9 Zr1 C12 . . 137.15(9) ?
N1 Zr1 C6 . . 115.46(7) ?
N2 Zr1 C6 . . 128.29(6) ?
C11 Zr1 C6 . . 117.67(9) ?
C9 Zr1 C6 . . 52.00(6) ?
C12 Zr1 C6 . . 86.33(9) ?
N1 Zr1 C10 . . 105.18(8) ?
N2 Zr1 C10 . . 77.57(8) ?
C5 Zr1 C10 . . 155.98(8) ?
C9 Zr1 C10 . . 161.08(8) ?
C12 Zr1 C10 . . 51.29(7) ?
C6 Zr1 C10 . . 126.29(8) ?
N1 Zr1 C8 . . 119.55(7) ?
N2 Zr1 C8 . . 77.87(6) ?
C5 Zr1 C8 . . 51.80(6) ?
C11 Zr1 C8 . . 154.14(8) ?
C12 Zr1 C8 . . 129.69(9) ?
C6 Zr1 C8 . . 51.26(6) ?
C10 Zr1 C8 . . 130.42(8) ?
N1 Zr1 C7 . . 138.37(7) ?
N2 Zr1 C7 . . 99.39(6) ?
C5 Zr1 C7 . . 51.60(6) ?
C11 Zr1 C7 . . 126.55(9) ?
C9 Zr1 C7 . . 51.36(6) ?
C12 Zr1 C7 . . 99.06(10) ?
C10 Zr1 C7 . . 115.87(8) ?
N1 Zr1 C13 . . 131.80(8) ?
N2 Zr1 C13 . . 113.45(7) ?
C5 Zr1 C13 . . 105.91(8) ?
C11 Zr1 C13 . . 51.00(7) ?
C9 Zr1 C13 . . 125.24(8) ?
C6 Zr1 C13 . . 76.06(8) ?
C10 Zr1 C13 . . 50.46(7) ?
C8 Zr1 C13 . . 104.14(9) ?
C7 Zr1 C13 . . 75.64(9) ?
N1 Zr1 C14 . . 134.81(8) ?
N2 Zr1 C14 . . 83.90(7) ?
C5 Zr1 C14 . . 130.47(7) ?
C11 Zr1 C14 . . 50.87(7) ?
C9 Zr1 C14 . . 134.89(8) ?
C12 Zr1 C14 . . 50.52(7) ?
C6 Zr1 C14 . . 98.89(7) ?
C8 Zr1 C14 . . 104.58(8) ?
C7 Zr1 C14 . . 85.50(8) ?
C6 C5 C9 . . 108.0 ?
C6 C5 Zr1 . . 76.34(7) ?
C9 C5 Zr1 . . 75.11(6) ?
C6 C5 H5 . . 126.0 ?
C9 C5 H5 . . 126.0 ?
Zr1 C5 H5 . . 114.8 ?
C7 C6 C5 . . 108.0 ?
C7 C6 Zr1 . . 76.82(6) ?
C5 C6 Zr1 . . 72.08(7) ?
C7 C6 H6 . . 126.0 ?
C5 C6 H6 . . 126.0 ?
Zr1 C6 H6 . . 117.1 ?
C8 C7 C6 . . 108.0 ?
C8 C7 Zr1 . . 73.98(6) ?
C6 C7 Zr1 . . 72.29(6) ?
C8 C7 H7 . . 126.0 ?
C6 C7 H7 . . 126.0 ?
Zr1 C7 H7 . . 119.6 ?
C7 C8 C9 . . 108.0 ?
C7 C8 Zr1 . . 75.35(7) ?
C9 C8 Zr1 . . 71.71(6) ?
C7 C8 H8 . . 126.0 ?
C9 C8 H8 . . 126.0 ?
Zr1 C8 H8 . . 118.8 ?
C8 C9 C5 . . 108.0 ?
C8 C9 Zr1 . . 77.14(7) ?
C5 C9 Zr1 . . 73.11(7) ?
C8 C9 H9 . . 126.0 ?
C5 C9 H9 . . 126.0 ?
Zr1 C9 H9 . . 115.9 ?
C11 C10 C14 . . 108.0 ?
C11 C10 Zr1 . . 72.15(8) ?
C14 C10 Zr1 . . 77.58(9) ?
C11 C10 H10 . . 126.0 ?
C14 C10 H10 . . 126.0 ?
Zr1 C10 H10 . . 116.3 ?
C10 C11 C12 . . 108.0 ?
C12 C11 Zr1 . . 75.82(9) ?
C10 C11 H11 . . 126.0 ?
C12 C11 H11 . . 126.0 ?
Zr1 C11 H11 . . 113.9 ?
C13 C12 C11 . . 108.0 ?
C13 C12 Zr1 . . 77.79(8) ?
C11 C12 Zr1 . . 72.82(9) ?
C13 C12 H12 . . 126.0 ?
C11 C12 H12 . . 126.0 ?
Zr1 C12 H12 . . 115.5 ?
C12 C13 C14 . . 108.0 ?
C12 C13 Zr1 . . 71.59(8) ?
C14 C13 Zr1 . . 75.37(7) ?
C12 C13 H13 . . 126.0 ?
C14 C13 H13 . . 126.0 ?
Zr1 C13 H13 . . 118.9 ?
C13 C14 C10 . . 108.0 ?
C13 C14 Zr1 . . 74.49(8) ?
C10 C14 Zr1 . . 71.97(8) ?
C13 C14 H14 . . 126.0 ?
C10 C14 H14 . . 126.0 ?
Zr1 C14 H14 . . 119.4 ?
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
C2A C1 . 1.518(3) ?
C2A H2A1 . 0.9800 ?
C2A H2A2 . 0.9800 ?
C2A H2A3 . 0.9800 ?
C3A C1 . 1.521(3) ?
C3A H3A1 . 0.9800 ?
C3A H3A2 . 0.9800 ?
C3A H3A3 . 0.9800 ?
C4A C1 . 1.514(3) ?
C4A H4A1 . 0.9800 ?
C4A H4A2 . 0.9800 ?
C4A H4A3 . 0.9800 ?
C2B C1 . 1.519(3) ?
C2B H2B1 . 0.9800 ?
C2B H2B2 . 0.9800 ?
C2B H2B3 . 0.9800 ?
C3B C1 . 1.516(3) ?
C3B H3B1 . 0.9800 ?
C3B H3B2 . 0.9800 ?
C3B H3B3 . 0.9800 ?
C4B C1 . 1.519(3) ?
C4B H4B1 . 0.9800 ?
C4B H4B2 . 0.9800 ?
C4B H4B3 . 0.9800 ?
C1 N1 . 1.434(3) ?
C15 N2 . 1.346(3) ?
C15 C16 . 1.369(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.373(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.374(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.373(3) ?
C18 H18 . 0.9500 ?
C19 N2 . 1.343(3) ?
C19 H19 . 0.9500 ?
N1 Zr1 . 1.8428(16) ?
N2 Zr1 . 2.3517(16) ?
Zr1 C5 . 2.5318(16) ?
Zr1 C11 . 2.534(2) ?
Zr1 C9 . 2.5570(17) ?
Zr1 C12 . 2.5719(19) ?
Zr1 C6 . 2.5857(17) ?
Zr1 C10 . 2.590(2) ?
Zr1 C8 . 2.6255(17) ?
Zr1 C7 . 2.6428(17) ?
Zr1 C13 . 2.649(2) ?
Zr1 C14 . 2.6602(19) ?
C5 C6 . 1.3933 ?
C5 C9 . 1.3933 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.3933 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.3933 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.3933 ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3807 ?
C10 C14 . 1.3807 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3807 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3807 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.3807 ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
