#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007957.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_7007957
loop_
_publ_author_name
'Pennington, Dale A.'
'Clegg, William'
'Coles, Simon J.'
'Harrington, Ross W.'
'Hursthouse, Michael B.'
'Hughes, David L.'
'Light, Mark E.'
'Schormann, Mark'
'Bochmann, Manfred'
'Lancaster, Simon J.'
_publ_section_title
;
 The synthesis, structure and ethene polymerisation catalysis of
 mono(salicylaldiminato) titanium and zirconium complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              561
_journal_page_last               571
_journal_paper_doi               10.1039/b414229b
_journal_year                    2005
_chemical_formula_moiety         'C27 H30 Cl3 N O2 Zr, C H2 Cl2'
_chemical_formula_structural     '[ZrCl3(thf)(OC6H3tBu-6,-CHNC6H4Ph-2)].CH2Cl2'
_chemical_formula_sum            'C28 H32 Cl5 N O2 Zr'
_chemical_formula_weight         683.1
_chemical_name_common            'Complex 6d'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 129.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.5401(8)
_cell_length_b                   16.4653(6)
_cell_length_c                   18.4558(6)
_cell_measurement_reflns_used    39717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6003.0(4)
_computing_cell_refinement       'DENZO (Otwinowski and MInor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT, MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '9.091 pixels mm^1^'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm Confocal mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34137
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.156
_refine_diff_density_min         -2.889
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0016(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      4.184
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          1.574
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+36.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                5756
_reflns_number_total             6847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414229b.txt
_cod_data_source_block           03src0744
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6003.0(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl4 Cl -0.0261(4) 0.3123(5) 1.1534(5) 0.076(2) Uani 1 1 d U . .
Cl5 Cl 0.4584(5) -0.0537(10) 1.6499(8) 0.123(3) Uani 1 1 d U . .
C29 C 0.470(3) -0.002(3) 1.730(5) 0.16(2) Uani 1 1 d U . .
H29A H 0.4488 0.0522 1.7092 0.194 Uiso 1 1 calc R . .
H29B H 0.4571 -0.0311 1.7637 0.194 Uiso 1 1 calc R . .
C28 C 0.0000 0.259(4) 1.2500 0.22(2) Uani 1 2 d SU . .
H28A H -0.0377 0.2235 1.2323 0.262 Uiso 0.50 1 calc PR . .
H28B H 0.0377 0.2235 1.2677 0.262 Uiso 0.50 1 calc PR . .
C1 C 0.0902(7) 0.0775(9) 1.0381(10) 0.021(3) Uani 1 1 d . . .
C2 C 0.0522(7) 0.1473(10) 1.0222(10) 0.023(3) Uani 1 1 d . . .
C3 C 0.0433(8) 0.2169(10) 0.9612(11) 0.027(3) Uani 1 1 d . . .
C4 C 0.0058(9) 0.1879(11) 0.8595(12) 0.032(4) Uani 1 1 d . . .
H4A H 0.0316 0.1441 0.8591 0.049 Uiso 1 1 calc R . .
H4B H 0.0013 0.2334 0.8216 0.049 Uiso 1 1 calc R . .
H4C H -0.0392 0.1680 0.8332 0.049 Uiso 1 1 calc R . .
C5 C 0.0019(10) 0.2872(12) 0.9578(14) 0.037(4) Uani 1 1 d . . .
H5A H -0.0427 0.2671 0.9335 0.055 Uiso 1 1 calc R . .
H5B H -0.0037 0.3302 0.9167 0.055 Uiso 1 1 calc R . .
H5C H 0.0258 0.3090 1.0210 0.055 Uiso 1 1 calc R . .
C6 C 0.1127(9) 0.2531(11) 1.0004(13) 0.033(4) Uani 1 1 d . . .
H6A H 0.1373 0.2695 1.0657 0.050 Uiso 1 1 calc R . .
H6B H 0.1056 0.3006 0.9631 0.050 Uiso 1 1 calc R . .
H6C H 0.1390 0.2122 0.9972 0.050 Uiso 1 1 calc R . .
C7 C 0.0241(8) 0.1485(11) 1.0674(11) 0.029(3) Uani 1 1 d . . .
H7 H -0.0030 0.1938 1.0570 0.034 Uiso 1 1 calc R . .
C8 C 0.0335(9) 0.0875(12) 1.1262(12) 0.031(4) Uani 1 1 d . . .
H8 H 0.0134 0.0915 1.1552 0.037 Uiso 1 1 calc R . .
C9 C 0.0723(8) 0.0207(11) 1.1424(12) 0.027(3) Uani 1 1 d . . .
H9 H 0.0791 -0.0214 1.1829 0.032 Uiso 1 1 calc R . .
C10 C 0.1016(8) 0.0152(9) 1.0989(11) 0.022(3) Uani 1 1 d . . .
C11 C 0.1426(8) -0.0551(10) 1.1189(11) 0.023(3) Uani 1 1 d . . .
H11 H 0.1419 -0.0973 1.1533 0.027 Uiso 1 1 calc R . .
C12 C 0.2145(8) -0.1464(9) 1.1247(11) 0.024(3) Uani 1 1 d . . .
C13 C 0.1817(10) -0.2104(11) 1.0611(13) 0.033(4) Uani 1 1 d . . .
H13 H 0.1373 -0.2030 1.0037 0.040 Uiso 1 1 calc R . .
C14 C 0.2135(12) -0.2843(11) 1.0812(15) 0.041(5) Uani 1 1 d . . .
H14 H 0.1907 -0.3279 1.0378 0.049 Uiso 1 1 calc R . .
C15 C 0.2784(12) -0.2952(11) 1.1643(16) 0.042(5) Uani 1 1 d . . .
H15 H 0.3007 -0.3458 1.1777 0.050 Uiso 1 1 calc R . .
C16 C 0.3108(10) -0.2318(10) 1.2282(14) 0.033(4) Uani 1 1 d . . .
H16 H 0.3554 -0.2398 1.2853 0.039 Uiso 1 1 calc R . .
C17 C 0.2794(9) -0.1561(10) 1.2106(12) 0.026(3) Uani 1 1 d . . .
C18 C 0.3163(8) -0.0912(10) 1.2827(11) 0.025(3) Uani 1 1 d . . .
C19 C 0.2930(9) -0.0619(11) 1.3286(12) 0.029(3) Uani 1 1 d . . .
H19 H 0.2517 -0.0821 1.3117 0.035 Uiso 1 1 calc R . .
C20 C 0.3289(10) -0.0037(11) 1.3982(13) 0.035(4) Uani 1 1 d . . .
H20 H 0.3123 0.0161 1.4285 0.042 Uiso 1 1 calc R . .
C21 C 0.3895(10) 0.0256(12) 1.4233(13) 0.039(4) Uani 1 1 d . . .
H21 H 0.4145 0.0654 1.4712 0.047 Uiso 1 1 calc R . .
C22 C 0.4133(10) -0.0030(13) 1.3792(14) 0.041(5) Uani 1 1 d . . .
H22 H 0.4548 0.0172 1.3967 0.049 Uiso 1 1 calc R . .
C23 C 0.3773(9) -0.0609(12) 1.3093(13) 0.034(4) Uani 1 1 d . . .
H23 H 0.3943 -0.0802 1.2792 0.041 Uiso 1 1 calc R . .
C24 C 0.2583(9) 0.1272(10) 1.1844(11) 0.027(3) Uani 1 1 d . . .
H24A H 0.2776 0.0823 1.2305 0.033 Uiso 1 1 calc R . .
H24B H 0.2131 0.1414 1.1643 0.033 Uiso 1 1 calc R . .
C25 C 0.3047(9) 0.2002(11) 1.2257(13) 0.035(4) Uani 1 1 d . . .
H25A H 0.3290 0.2049 1.2937 0.042 Uiso 1 1 calc R . .
H25B H 0.2793 0.2509 1.1942 0.042 Uiso 1 1 calc R . .
C26 C 0.3533(9) 0.1818(12) 1.2065(13) 0.034(4) Uani 1 1 d . . .
H26A H 0.3763 0.2316 1.2096 0.041 Uiso 1 1 calc R . .
H26B H 0.3877 0.1414 1.2515 0.041 Uiso 1 1 calc R . .
C27 C 0.3070(9) 0.1480(12) 1.1088(13) 0.035(4) Uani 1 1 d . . .
H27A H 0.2870 0.1922 1.0618 0.042 Uiso 1 1 calc R . .
H27B H 0.3316 0.1103 1.0980 0.042 Uiso 1 1 calc R . .
N1 N 0.1804(7) -0.0677(8) 1.0956(9) 0.022(3) Uani 1 1 d . . .
O1 O 0.1177(5) 0.0688(6) 0.9963(7) 0.022(2) Uani 1 1 d . . .
O2 O 0.2540(6) 0.1045(7) 1.1039(8) 0.026(2) Uani 1 1 d . . .
Cl1 Cl 0.1789(2) 0.1065(3) 0.8859(3) 0.0310(10) Uani 1 1 d . . .
Cl2 Cl 0.1087(2) -0.0815(3) 0.8685(3) 0.0313(10) Uani 1 1 d . . .
Cl3 Cl 0.2882(2) -0.0571(2) 1.0561(3) 0.0286(10) Uani 1 1 d . . .
Zr1 Zr 0.18339(7) 0.01339(9) 0.99220(10) 0.0205(6) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Cl5 C29 38(4) . 2_658 ?
C29 C29 Cl5 89(6) 2_658 . ?
C29 C29 Cl5 52(5) 2_658 2_658 ?
Cl5 C29 Cl5 109(3) . 2_658 ?
C29 C29 H29A 113.9 2_658 . ?
Cl5 C29 H29A 114.0 . . ?
Cl5 C29 H29A 135.2 2_658 . ?
C29 C29 H29B 113.5 2_658 . ?
Cl5 C29 H29B 113.6 . . ?
Cl5 C29 H29B 61.2 2_658 . ?
H29A C29 H29B 111.0 . . ?
Cl4 C28 Cl4 118(4) 2_557 . ?
Cl4 C28 H28A 107.8 2_557 . ?
Cl4 C28 H28A 107.8 . . ?
Cl4 C28 H28B 107.8 2_557 . ?
Cl4 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
O1 C1 C10 117.5(14) . . ?
O1 C1 C2 120.7(14) . . ?
C10 C1 C2 121.8(14) . . ?
C7 C2 C1 115.6(15) . . ?
C7 C2 C3 122.5(14) . . ?
C1 C2 C3 121.9(14) . . ?
C2 C3 C5 111.9(14) . . ?
C2 C3 C4 110.7(14) . . ?
C5 C3 C4 107.5(13) . . ?
C2 C3 C6 110.8(13) . . ?
C5 C3 C6 106.4(15) . . ?
C4 C3 C6 109.3(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 123.7(16) . . ?
C8 C7 H7 118.1 . . ?
C2 C7 H7 118.1 . . ?
C9 C8 C7 119.5(15) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.8(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C1 119.5(15) . . ?
C9 C10 C11 117.9(15) . . ?
C1 C10 C11 122.6(14) . . ?
N1 C11 C10 127.9(14) . . ?
N1 C11 H11 116.1 . . ?
C10 C11 H11 116.1 . . ?
C13 C12 C17 121.1(15) . . ?
C13 C12 N1 117.5(15) . . ?
C17 C12 N1 121.3(14) . . ?
C14 C13 C12 120.4(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.0(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.7(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.6(18) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 117.1(16) . . ?
C12 C17 C18 123.8(14) . . ?
C16 C17 C18 119.0(16) . . ?
C19 C18 C23 118.3(16) . . ?
C19 C18 C17 121.3(15) . . ?
C23 C18 C17 120.3(15) . . ?
C20 C19 C18 121.1(17) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.6(18) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.1(18) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.5(18) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O2 C24 C25 104.1(13) . . ?
O2 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
O2 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 102.7(14) . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C26 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C27 C26 C25 102.5(14) . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
O2 C27 C26 104.2(14) . . ?
O2 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
O2 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C11 N1 C12 114.4(13) . . ?
C11 N1 Zr1 126.0(11) . . ?
C12 N1 Zr1 118.7(9) . . ?
C1 O1 Zr1 148.1(10) . . ?
C24 O2 C27 109.6(12) . . ?
C24 O2 Zr1 127.0(9) . . ?
C27 O2 Zr1 123.3(10) . . ?
O1 Zr1 O2 82.0(4) . . ?
O1 Zr1 N1 76.4(4) . . ?
O2 Zr1 N1 93.1(4) . . ?
O1 Zr1 Cl2 99.0(3) . . ?
O2 Zr1 Cl2 177.6(3) . . ?
N1 Zr1 Cl2 89.3(3) . . ?
O1 Zr1 Cl3 156.0(3) . . ?
O2 Zr1 Cl3 82.9(3) . . ?
N1 Zr1 Cl3 85.9(3) . . ?
Cl2 Zr1 Cl3 96.74(15) . . ?
O1 Zr1 Cl1 97.8(3) . . ?
O2 Zr1 Cl1 85.4(3) . . ?
N1 Zr1 Cl1 174.1(3) . . ?
Cl2 Zr1 Cl1 92.30(15) . . ?
Cl3 Zr1 Cl1 99.56(15) . . ?
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
Cl4 C28 1.70(3) . ?
Cl5 C29 1.55(7) . ?
Cl5 C29 1.96(7) 2_658 ?
C29 C29 1.22(11) 2_658 ?
C29 Cl5 1.96(7) 2_658 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 Cl4 1.70(3) 2_557 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C1 O1 1.340(18) . ?
C1 C10 1.41(2) . ?
C1 C2 1.41(2) . ?
C2 C7 1.40(2) . ?
C2 C3 1.52(2) . ?
C3 C5 1.54(2) . ?
C3 C4 1.55(2) . ?
C3 C6 1.55(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.38(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.41(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.44(2) . ?
C11 N1 1.30(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 C17 1.40(2) . ?
C12 N1 1.46(2) . ?
C13 C14 1.38(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.49(2) . ?
C18 C19 1.39(2) . ?
C18 C23 1.40(2) . ?
C19 C20 1.38(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O2 1.467(19) . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.52(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.50(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O2 1.48(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 Zr1 2.369(13) . ?
O1 Zr1 1.952(11) . ?
O2 Zr1 2.245(11) . ?
Cl1 Zr1 2.435(4) . ?
Cl2 Zr1 2.403(4) . ?
Cl3 Zr1 2.430(4) . ?
