#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4119109
loop_
_publ_author_name
'Lee, Han'
'Jordan, Richard F.'
_publ_section_title
;
 Unusual Reactivity of Tris(pyrazolyl)borate Zirconium Benzyl Complexes
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9384
_journal_page_last               9385
_journal_paper_doi               10.1021/ja0527673
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C32.5 H44 B Cl2 N6 Zr'
_chemical_formula_weight         691.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 92.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.044(4)
_cell_length_b                   16.076(3)
_cell_length_c                   20.135(4)
_cell_measurement_temperature    100(2)
_cell_volume                     6483(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38093
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, SHELXTL (version 5.1) program library 
(G. Sheldrick, Bruker Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                6138
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0527673sup4.cif
_cod_data_source_block           hlee16s
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32.50 H44 B Cl2 N6 Zr'
_cod_database_code               4119109
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
B1 B 0.34469(13) 1.03154(17) 0.06855(13) 0.0168(5) Uani 1 1 d .
C1 C 0.26605(11) 1.00009(14) 0.23397(11) 0.0156(5) Uani 1 1 d .
C2 C 0.26201(11) 1.08861(14) 0.23189(10) 0.0151(5) Uani 1 1 d .
C3 C 0.19350(11) 1.11070(15) 0.23260(11) 0.0170(5) Uani 1 1 d .
C4 C 0.15600(11) 1.03619(15) 0.23565(11) 0.0167(5) Uani 1 1 d .
C5 C 0.20060(11) 0.96816(14) 0.23850(11) 0.0166(5) Uani 1 1 d .
C6 C 0.32907(11) 0.94880(14) 0.24097(11) 0.0186(5) Uani 1 1 d .
H6A H 0.3349 0.9289 0.2868 0.028 Uiso 1 1 calc R
H6B H 0.3675 0.9831 0.2299 0.028 Uiso 1 1 calc R
H6C H 0.3257 0.9011 0.2107 0.028 Uiso 1 1 calc R
C7 C 0.32062(11) 1.14725(14) 0.23592(11) 0.0190(5) Uani 1 1 d .
H7A H 0.3074 1.2011 0.2167 0.029 Uiso 1 1 calc R
H7B H 0.3573 1.1239 0.2112 0.029 Uiso 1 1 calc R
H7C H 0.3353 1.1549 0.2825 0.029 Uiso 1 1 calc R
C8 C 0.16427(12) 1.19584(14) 0.23823(12) 0.0223(5) Uani 1 1 d .
H8A H 0.1310 1.2047 0.2019 0.033 Uiso 1 1 calc R
H8B H 0.1998 1.2375 0.2355 0.033 Uiso 1 1 calc R
H8C H 0.1429 1.2012 0.2809 0.033 Uiso 1 1 calc R
C9 C 0.08145(11) 1.03182(16) 0.24113(12) 0.0243(5) Uani 1 1 d .
H9A H 0.0656 0.9764 0.2277 0.037 Uiso 1 1 calc R
H9B H 0.0602 1.0739 0.2121 0.037 Uiso 1 1 calc R
H9C H 0.0700 1.0423 0.2872 0.037 Uiso 1 1 calc R
C10 C 0.18167(12) 0.87981(15) 0.25056(12) 0.0226(5) Uani 1 1 d .
H10A H 0.1733 0.8721 0.2978 0.034 Uiso 1 1 calc R
H10B H 0.2181 0.8431 0.2379 0.034 Uiso 1 1 calc R
H10C H 0.1412 0.8662 0.2239 0.034 Uiso 1 1 calc R
C11 C 0.27142(12) 1.23584(14) 0.08432(11) 0.0174(5) Uani 1 1 d .
C12 C 0.33296(12) 1.26313(15) 0.06230(11) 0.0208(5) Uani 1 1 d .
H12 H 0.3455 1.3190 0.0538 0.025 Uiso 1 1 calc R
C13 C 0.37178(12) 1.19349(15) 0.05538(11) 0.0193(5) Uani 1 1 d .
C14 C 0.21374(12) 1.29090(14) 0.09724(12) 0.0223(5) Uani 1 1 d .
H14A H 0.1726 1.2580 0.0958 0.033 Uiso 1 1 calc R
H14B H 0.2105 1.3345 0.0632 0.033 Uiso 1 1 calc R
H14C H 0.2202 1.3165 0.1412 0.033 Uiso 1 1 calc R
C15 C 0.44021(12) 1.18852(16) 0.02813(13) 0.0284(6) Uani 1 1 d .
H15A H 0.4720 1.1690 0.0630 0.043 Uiso 1 1 calc R
H15B H 0.4537 1.2437 0.0130 0.043 Uiso 1 1 calc R
H15C H 0.4396 1.1496 -0.0094 0.043 Uiso 1 1 calc R
C16 C 0.20764(12) 0.99261(14) -0.04812(11) 0.0180(5) Uani 1 1 d .
C17 C 0.25685(12) 0.97395(14) -0.09269(11) 0.0212(5) Uani 1 1 d .
H17 H 0.2502 0.9591 -0.1381 0.025 Uiso 1 1 calc R
C18 C 0.31710(12) 0.98134(14) -0.05763(11) 0.0194(5) Uani 1 1 d .
C19 C 0.13371(12) 0.99241(15) -0.06088(12) 0.0246(6) Uani 1 1 d .
H19A H 0.1122 1.0208 -0.0244 0.037 Uiso 1 1 calc R
H19B H 0.1177 0.9349 -0.0639 0.037 Uiso 1 1 calc R
H19C H 0.1227 1.0214 -0.1027 0.037 Uiso 1 1 calc R
C20 C 0.38620(12) 0.96996(16) -0.08190(12) 0.0278(6) Uani 1 1 d .
H20A H 0.4101 1.0231 -0.0794 0.042 Uiso 1 1 calc R
H20B H 0.3836 0.9505 -0.1281 0.042 Uiso 1 1 calc R
H20C H 0.4101 0.9288 -0.0541 0.042 Uiso 1 1 calc R
C21 C 0.19337(12) 0.81266(15) 0.09532(12) 0.0219(5) Uani 1 1 d .
C22 C 0.12573(13) 0.79829(16) 0.08121(12) 0.0275(6) Uani 1 1 d .
H22 H 0.1052 0.7463 0.0710 0.033 Uiso 1 1 calc R
C23 C 0.09438(12) 0.87497(16) 0.08508(12) 0.0247(6) Uani 1 1 d .
C24 C 0.24955(13) 0.75204(15) 0.09902(13) 0.0296(6) Uani 1 1 d .
H24A H 0.2888 0.7783 0.1207 0.044 Uiso 1 1 calc R
H24B H 0.2602 0.7346 0.0540 0.044 Uiso 1 1 calc R
H24C H 0.2366 0.7033 0.1248 0.044 Uiso 1 1 calc R
C25 C 0.02301(12) 0.90103(18) 0.07346(14) 0.0358(7) Uani 1 1 d .
H25A H 0.0186 0.9603 0.0836 0.054 Uiso 1 1 calc R
H25B H -0.0054 0.8687 0.1023 0.054 Uiso 1 1 calc R
H25C H 0.0093 0.8911 0.0269 0.054 Uiso 1 1 calc R
C26 C 0.42113(11) 1.00233(15) 0.07971(12) 0.0206(5) Uani 1 1 d .
H26A H 0.4440 1.0138 0.0380 0.025 Uiso 1 1 calc R
H26B H 0.4420 1.0386 0.1144 0.025 Uiso 1 1 calc R
C27 C 0.43660(12) 0.91341(16) 0.09911(12) 0.0234(6) Uani 1 1 d .
C28 C 0.48626(12) 0.89691(18) 0.14788(13) 0.0304(6) Uani 1 1 d .
H28 H 0.5076 0.9420 0.1706 0.037 Uiso 1 1 calc R
C29 C 0.50513(14) 0.8166(2) 0.16395(14) 0.0403(8) Uani 1 1 d .
H29 H 0.5393 0.8070 0.1972 0.048 Uiso 1 1 calc R
C30 C 0.47450(14) 0.75003(19) 0.13180(14) 0.0404(8) Uani 1 1 d .
H30 H 0.4879 0.6947 0.1422 0.049 Uiso 1 1 calc R
C31 C 0.42442(14) 0.76470(17) 0.08457(14) 0.0353(7) Uani 1 1 d .
H31 H 0.4027 0.7192 0.0628 0.042 Uiso 1 1 calc R
C32 C 0.40533(13) 0.84575(16) 0.06840(13) 0.0273(6) Uani 1 1 d .
H32 H 0.3704 0.8549 0.0359 0.033 Uiso 1 1 calc R
C33 C 0.9982(3) 0.7159(4) 0.2909(3) 0.0429(16) Uani 0.50 1 d P
Cl1 Cl 0.11261(3) 1.11845(4) 0.08517(3) 0.01939(13) Uani 1 1 d .
Cl2 Cl 1.0000 0.61101(8) 0.2500 0.0952(6) Uani 1 2 d S
Cl3 Cl 0.99801(11) 0.78243(12) 0.22108(9) 0.0679(6) Uani 0.50 1 d P
H34 H 0.3149(11) 1.0043(13) 0.1130(11) 0.017(6) Uiso 1 1 d .
N1 N 0.27277(9) 1.15259(11) 0.09157(9) 0.0155(4) Uani 1 1 d .
N2 N 0.33580(9) 1.12696(11) 0.07413(9) 0.0155(4) Uani 1 1 d .
N3 N 0.23626(9) 1.01126(11) 0.01117(9) 0.0154(4) Uani 1 1 d .
N4 N 0.30409(9) 1.00309(11) 0.00524(9) 0.0155(4) Uani 1 1 d .
N5 N 0.20198(9) 0.89379(12) 0.10720(9) 0.0178(4) Uani 1 1 d .
N6 N 0.14115(9) 0.93206(12) 0.10138(9) 0.0189(4) Uani 1 1 d .
Zr1 Zr 0.210430(10) 1.032894(13) 0.122746(11) 0.01287(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'
B B 0.0013 0.0007 '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'
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
N2 B1 N4 107.05(18) . .
N2 B1 C26 113.0(2) . .
N4 B1 C26 119.5(2) . .
C5 C1 C2 108.2(2) . .
C5 C1 C6 124.8(2) . .
C2 C1 C6 126.4(2) . .
C5 C1 Zr1 75.82(13) . .
C2 C1 Zr1 75.06(12) . .
C6 C1 Zr1 122.42(15) . .
C3 C2 C1 107.7(2) . .
C3 C2 C7 126.6(2) . .
C1 C2 C7 125.4(2) . .
C3 C2 Zr1 74.83(13) . .
C1 C2 Zr1 72.28(12) . .
C7 C2 Zr1 123.63(15) . .
C4 C3 C2 107.7(2) . .
C4 C3 C8 124.1(2) . .
C2 C3 C8 127.8(2) . .
C4 C3 Zr1 73.46(13) . .
C2 C3 Zr1 73.05(13) . .
C8 C3 Zr1 125.14(15) . .
C5 C4 C3 108.7(2) . .
C5 C4 C9 126.1(2) . .
C3 C4 C9 125.0(2) . .
C5 C4 Zr1 74.23(12) . .
C3 C4 Zr1 74.52(13) . .
C9 C4 Zr1 121.62(15) . .
C4 C5 C1 107.7(2) . .
C4 C5 C10 125.4(2) . .
C1 C5 C10 126.7(2) . .
C4 C5 Zr1 73.81(13) . .
C1 C5 Zr1 71.87(13) . .
C10 C5 Zr1 124.26(15) . .
N1 C11 C12 109.4(2) . .
N1 C11 C14 125.8(2) . .
C12 C11 C14 124.8(2) . .
C13 C12 C11 106.7(2) . .
N2 C13 C12 107.8(2) . .
N2 C13 C15 124.5(2) . .
C12 C13 C15 127.6(2) . .
N3 C16 C17 109.5(2) . .
N3 C16 C19 122.7(2) . .
C17 C16 C19 127.8(2) . .
C18 C17 C16 106.3(2) . .
N4 C18 C17 107.7(2) . .
N4 C18 C20 123.7(2) . .
C17 C18 C20 128.6(2) . .
N5 C21 C22 108.4(2) . .
N5 C21 C24 122.6(2) . .
C22 C21 C24 129.0(2) . .
C23 C22 C21 106.3(2) . .
N6 C23 C22 107.9(2) . .
N6 C23 C25 119.9(2) . .
C22 C23 C25 132.1(2) . .
C27 C26 B1 119.8(2) . .
C32 C27 C28 117.4(2) . .
C32 C27 C26 122.8(2) . .
C28 C27 C26 119.7(2) . .
C29 C28 C27 121.6(3) . .
C28 C29 C30 120.1(3) . .
C31 C30 C29 119.3(3) . .
C30 C31 C32 120.5(3) . .
C27 C32 C31 120.9(3) . .
Cl3 C33 Cl2 140.8(5) 2_755 .
C33 C33 Cl2 63.91(18) 2_755 .
Cl3 C33 Cl2 101.2(3) . .
C33 Cl2 C33 52.2(4) . 2_755
C33 Cl3 Cl3 102.5(3) 2_755 2_755
C33 Cl3 C33 65.6(5) 2_755 .
C11 N1 N2 106.39(18) . .
C11 N1 Zr1 145.05(15) . .
N2 N1 Zr1 108.56(13) . .
C13 N2 N1 109.71(18) . .
C13 N2 B1 134.3(2) . .
N1 N2 B1 114.90(17) . .
C16 N3 N4 106.89(18) . .
C16 N3 Zr1 141.52(16) . .
N4 N3 Zr1 110.72(13) . .
C18 N4 N3 109.61(19) . .
C18 N4 B1 137.0(2) . .
N3 N4 B1 112.79(17) . .
C21 N5 N6 108.41(19) . .
C21 N5 Zr1 176.13(17) . .
N6 N5 Zr1 68.20(11) . .
C23 N6 N5 108.96(19) . .
C23 N6 Zr1 174.45(17) . .
N5 N6 Zr1 75.95(12) . .
N6 Zr1 N5 35.85(7) . .
N6 Zr1 N3 82.17(7) . .
N5 Zr1 N3 74.93(6) . .
N6 Zr1 N1 152.54(7) . .
N5 Zr1 N1 142.69(7) . .
N3 Zr1 N1 74.37(6) . .
N6 Zr1 Cl1 82.09(5) . .
N5 Zr1 Cl1 116.78(5) . .
N3 Zr1 Cl1 89.58(5) . .
N1 Zr1 Cl1 83.63(5) . .
N6 Zr1 C1 106.09(7) . .
N5 Zr1 C1 86.79(7) . .
N3 Zr1 C1 135.42(7) . .
N1 Zr1 C1 100.65(7) . .
Cl1 Zr1 C1 134.57(6) . .
N6 Zr1 C2 131.87(7) . .
N5 Zr1 C2 119.42(7) . .
N3 Zr1 C2 141.00(7) . .
N1 Zr1 C2 75.29(7) . .
Cl1 Zr1 C2 110.76(6) . .
C1 Zr1 C2 32.66(7) . .
N6 Zr1 C4 84.21(7) . .
N5 Zr1 C4 96.37(7) . .
N3 Zr1 C4 165.70(7) . .
N1 Zr1 C4 117.52(7) . .
Cl1 Zr1 C4 84.24(6) . .
C1 Zr1 C4 53.41(7) . .
C2 Zr1 C4 53.20(7) . .
N6 Zr1 C5 78.74(7) . .
N5 Zr1 C5 73.56(7) . .
N3 Zr1 C5 146.65(7) . .
N1 Zr1 C5 128.65(7) . .
Cl1 Zr1 C5 114.30(6) . .
C1 Zr1 C5 32.31(7) . .
C2 Zr1 C5 53.42(7) . .
C4 Zr1 C5 31.96(7) . .
N6 Zr1 C3 115.36(8) . .
N5 Zr1 C3 125.94(7) . .
N3 Zr1 C3 159.07(7) . .
N1 Zr1 C3 85.59(7) . .
Cl1 Zr1 C3 82.12(6) . .
C1 Zr1 C3 53.60(7) . .
C2 Zr1 C3 32.13(7) . .
C4 Zr1 C3 32.02(7) . .
C5 Zr1 C3 53.10(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N2 1.549(3) .
B1 N4 1.553(3) .
B1 C26 1.609(3) .
C1 C5 1.415(3) .
C1 C2 1.426(3) .
C1 C6 1.510(3) .
C1 Zr1 2.517(2) .
C2 C3 1.419(3) .
C2 C7 1.506(3) .
C2 Zr1 2.553(2) .
C3 C4 1.417(3) .
C3 C8 1.495(3) .
C3 Zr1 2.576(2) .
C4 C5 1.412(3) .
C4 C9 1.504(3) .
C4 Zr1 2.562(2) .
C5 C10 1.493(3) .
C5 Zr1 2.567(2) .
C11 N1 1.346(3) .
C11 C12 1.398(3) .
C11 C14 1.488(3) .
C12 C13 1.374(3) .
C13 N2 1.352(3) .
C13 C15 1.500(3) .
C16 N3 1.337(3) .
C16 C17 1.393(3) .
C16 C19 1.494(3) .
C17 C18 1.379(3) .
C18 N4 1.349(3) .
C18 C20 1.499(3) .
C21 N5 1.336(3) .
C21 C22 1.393(3) .
C21 C24 1.489(3) .
C22 C23 1.387(3) .
C23 N6 1.343(3) .
C23 C25 1.500(3) .
C26 C27 1.511(3) .
C27 C32 1.388(4) .
C27 C28 1.395(3) .
C28 C29 1.381(4) .
C29 C30 1.381(4) .
C30 C31 1.375(4) .
C31 C32 1.393(3) .
C33 Cl3 1.100(6) 2_755
C33 C33 1.651(12) 2_755
C33 Cl3 1.766(6) .
C33 Cl2 1.878(6) .
Cl1 Zr1 2.4875(7) .
Cl2 C33 1.878(6) 2_755
Cl3 C33 1.100(6) 2_755
Cl3 Cl3 1.164(4) 2_755
N1 N2 1.387(2) .
N1 Zr1 2.3920(19) .
N3 N4 1.376(2) .
N3 Zr1 2.3517(19) .
N5 N6 1.366(3) .
N5 Zr1 2.263(2) .
N6 Zr1 2.1663(19) .
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_4
C5 C1 C2 C3 -2.2(2) . .
C6 C1 C2 C3 -173.4(2) . .
Zr1 C1 C2 C3 67.04(15) . .
C5 C1 C2 C7 171.7(2) . .
C6 C1 C2 C7 0.4(4) . .
Zr1 C1 C2 C7 -119.1(2) . .
C5 C1 C2 Zr1 -69.23(16) . .
C6 C1 C2 Zr1 119.5(2) . .
C1 C2 C3 C4 0.5(2) . .
C7 C2 C3 C4 -173.3(2) . .
Zr1 C2 C3 C4 65.81(15) . .
C1 C2 C3 C8 173.0(2) . .
C7 C2 C3 C8 -0.8(4) . .
Zr1 C2 C3 C8 -121.7(2) . .
C1 C2 C3 Zr1 -65.34(15) . .
C7 C2 C3 Zr1 120.9(2) . .
C2 C3 C4 C5 1.4(3) . .
C8 C3 C4 C5 -171.4(2) . .
Zr1 C3 C4 C5 66.96(16) . .
C2 C3 C4 C9 176.4(2) . .
C8 C3 C4 C9 3.6(4) . .
Zr1 C3 C4 C9 -118.0(2) . .
C2 C3 C4 Zr1 -65.54(15) . .
C8 C3 C4 Zr1 121.6(2) . .
C3 C4 C5 C1 -2.8(3) . .
C9 C4 C5 C1 -177.7(2) . .
Zr1 C4 C5 C1 64.37(15) . .
C3 C4 C5 C10 172.0(2) . .
C9 C4 C5 C10 -2.9(4) . .
Zr1 C4 C5 C10 -120.8(2) . .
C3 C4 C5 Zr1 -67.16(16) . .
C9 C4 C5 Zr1 117.9(2) . .
C2 C1 C5 C4 3.1(2) . .
C6 C1 C5 C4 174.5(2) . .
Zr1 C1 C5 C4 -65.65(15) . .
C2 C1 C5 C10 -171.6(2) . .
C6 C1 C5 C10 -0.2(4) . .
Zr1 C1 C5 C10 119.7(2) . .
C2 C1 C5 Zr1 68.72(15) . .
C6 C1 C5 Zr1 -119.8(2) . .
N1 C11 C12 C13 0.9(3) . .
C14 C11 C12 C13 -178.9(2) . .
C11 C12 C13 N2 -1.5(3) . .
C11 C12 C13 C15 174.9(2) . .
N3 C16 C17 C18 0.5(3) . .
C19 C16 C17 C18 -179.0(2) . .
C16 C17 C18 N4 0.3(3) . .
C16 C17 C18 C20 -178.6(2) . .
N5 C21 C22 C23 0.2(3) . .
C24 C21 C22 C23 179.0(2) . .
C21 C22 C23 N6 -0.6(3) . .
C21 C22 C23 C25 178.1(3) . .
N2 B1 C26 C27 159.3(2) . .
N4 B1 C26 C27 -73.4(3) . .
B1 C26 C27 C32 45.3(3) . .
B1 C26 C27 C28 -137.5(2) . .
C32 C27 C28 C29 1.7(4) . .
C26 C27 C28 C29 -175.6(2) . .
C27 C28 C29 C30 -0.3(4) . .
C28 C29 C30 C31 -1.1(4) . .
C29 C30 C31 C32 1.0(4) . .
C28 C27 C32 C31 -1.8(4) . .
C26 C27 C32 C31 175.4(2) . .
C30 C31 C32 C27 0.5(4) . .
Cl3 C33 Cl2 C33 -5.4(4) 2_755 2_755
Cl3 C33 Cl2 C33 2.18(17) . 2_755
Cl3 C33 Cl3 C33 169.3(9) 2_755 2_755
Cl2 C33 Cl3 C33 -3.2(3) . 2_755
C33 C33 Cl3 Cl3 -169.3(9) 2_755 2_755
Cl2 C33 Cl3 Cl3 -172.5(6) . 2_755
C12 C11 N1 N2 0.1(2) . .
C14 C11 N1 N2 179.9(2) . .
C12 C11 N1 Zr1 179.70(19) . .
C14 C11 N1 Zr1 -0.5(4) . .
C12 C13 N2 N1 1.7(2) . .
C15 C13 N2 N1 -174.9(2) . .
C12 C13 N2 B1 168.9(2) . .
C15 C13 N2 B1 -7.7(4) . .
C11 N1 N2 C13 -1.1(2) . .
Zr1 N1 N2 C13 179.15(14) . .
C11 N1 N2 B1 -171.06(18) . .
Zr1 N1 N2 B1 9.2(2) . .
N4 B1 N2 C13 -95.6(3) . .
C26 B1 N2 C13 38.0(3) . .
N4 B1 N2 N1 71.1(2) . .
C26 B1 N2 N1 -155.24(18) . .
C17 C16 N3 N4 -1.1(2) . .
C19 C16 N3 N4 178.4(2) . .
C17 C16 N3 Zr1 -168.59(17) . .
C19 C16 N3 Zr1 11.0(4) . .
C17 C18 N4 N3 -1.0(2) . .
C20 C18 N4 N3 177.9(2) . .
C17 C18 N4 B1 -171.3(2) . .
C20 C18 N4 B1 7.6(4) . .
C16 N3 N4 C18 1.3(2) . .
Zr1 N3 N4 C18 173.02(14) . .
C16 N3 N4 B1 174.16(18) . .
Zr1 N3 N4 B1 -14.1(2) . .
N2 B1 N4 C18 102.2(3) . .
C26 B1 N4 C18 -27.9(4) . .
N2 B1 N4 N3 -67.9(2) . .
C26 B1 N4 N3 162.1(2) . .
C22 C21 N5 N6 0.3(3) . .
C24 C21 N5 N6 -178.6(2) . .
C22 C23 N6 N5 0.8(3) . .
C25 C23 N6 N5 -178.1(2) . .
C21 N5 N6 C23 -0.7(3) . .
Zr1 N5 N6 C23 177.32(19) . .
C21 N5 N6 Zr1 -178.01(17) . .
N5 N6 Zr1 N3 75.05(12) . .
N5 N6 Zr1 N1 106.38(16) . .
N5 N6 Zr1 Cl1 165.71(11) . .
N5 N6 Zr1 C1 -60.08(13) . .
N5 N6 Zr1 C2 -83.43(14) . .
N5 N6 Zr1 C4 -109.33(12) . .
N5 N6 Zr1 C5 -77.46(12) . .
N5 N6 Zr1 C3 -116.94(12) . .
N6 N5 Zr1 N3 -97.58(12) . .
N6 N5 Zr1 N1 -133.12(13) . .
N6 N5 Zr1 Cl1 -15.90(13) . .
N6 N5 Zr1 C1 123.48(12) . .
N6 N5 Zr1 C2 121.88(12) . .
N6 N5 Zr1 C4 70.85(12) . .
N6 N5 Zr1 C5 93.48(13) . .
N6 N5 Zr1 C3 84.26(13) . .
C16 N3 Zr1 N6 37.9(2) . .
N4 N3 Zr1 N6 -129.32(14) . .
C16 N3 Zr1 N5 73.7(2) . .
N4 N3 Zr1 N5 -93.44(14) . .
C16 N3 Zr1 N1 -127.7(2) . .
N4 N3 Zr1 N1 65.10(13) . .
C16 N3 Zr1 Cl1 -44.2(2) . .
N4 N3 Zr1 Cl1 148.61(13) . .
C16 N3 Zr1 C1 142.9(2) . .
N4 N3 Zr1 C1 -24.30(18) . .
C16 N3 Zr1 C2 -167.9(2) . .
N4 N3 Zr1 C2 24.96(19) . .
C16 N3 Zr1 C4 20.0(4) . .
N4 N3 Zr1 C4 -147.2(2) . .
C16 N3 Zr1 C5 93.3(3) . .
N4 N3 Zr1 C5 -73.88(18) . .
C16 N3 Zr1 C3 -110.4(3) . .
N4 N3 Zr1 C3 82.4(2) . .
C11 N1 Zr1 N6 86.8(3) . .
N2 N1 Zr1 N6 -93.67(18) . .
C11 N1 Zr1 N5 154.7(2) . .
N2 N1 Zr1 N5 -25.69(18) . .
C11 N1 Zr1 N3 119.1(3) . .
N2 N1 Zr1 N3 -61.33(13) . .
C11 N1 Zr1 Cl1 27.8(3) . .
N2 N1 Zr1 Cl1 -152.67(13) . .
C11 N1 Zr1 C1 -106.5(3) . .
N2 N1 Zr1 C1 73.10(14) . .
C11 N1 Zr1 C2 -85.7(3) . .
N2 N1 Zr1 C2 93.87(14) . .
C11 N1 Zr1 C4 -52.3(3) . .
N2 N1 Zr1 C4 127.23(13) . .
C11 N1 Zr1 C5 -88.4(3) . .
N2 N1 Zr1 C5 91.16(14) . .
C11 N1 Zr1 C3 -54.8(3) . .
N2 N1 Zr1 C3 124.78(14) . .
C5 C1 Zr1 N6 -33.24(15) . .
C2 C1 Zr1 N6 -146.85(13) . .
C6 C1 Zr1 N6 89.18(18) . .
C5 C1 Zr1 N5 -63.80(14) . .
C2 C1 Zr1 N5 -177.41(13) . .
C6 C1 Zr1 N5 58.62(18) . .
C5 C1 Zr1 N3 -128.45(13) . .
C2 C1 Zr1 N3 117.94(13) . .
C6 C1 Zr1 N3 -6.0(2) . .
C5 C1 Zr1 N1 153.07(13) . .
C2 C1 Zr1 N1 39.45(13) . .
C6 C1 Zr1 N1 -84.52(18) . .
C5 C1 Zr1 Cl1 61.53(16) . .
C2 C1 Zr1 Cl1 -52.09(15) . .
C6 C1 Zr1 Cl1 -176.06(14) . .
C5 C1 Zr1 C2 113.61(19) . .
C6 C1 Zr1 C2 -124.0(2) . .
C5 C1 Zr1 C4 36.58(13) . .
C2 C1 Zr1 C4 -77.04(14) . .
C6 C1 Zr1 C4 159.0(2) . .
C2 C1 Zr1 C5 -113.61(19) . .
C6 C1 Zr1 C5 122.4(2) . .
C5 C1 Zr1 C3 76.70(14) . .
C2 C1 Zr1 C3 -36.91(12) . .
C6 C1 Zr1 C3 -160.9(2) . .
C3 C2 Zr1 N6 -69.75(16) . .
C1 C2 Zr1 N6 44.87(16) . .
C7 C2 Zr1 N6 166.11(16) . .
C3 C2 Zr1 N5 -111.66(14) . .
C1 C2 Zr1 N5 2.97(15) . .
C7 C2 Zr1 N5 124.21(17) . .
C3 C2 Zr1 N3 145.53(13) . .
C1 C2 Zr1 N3 -99.85(15) . .
C7 C2 Zr1 N3 21.4(2) . .
C3 C2 Zr1 N1 105.59(14) . .
C1 C2 Zr1 N1 -139.79(14) . .
C7 C2 Zr1 N1 -18.55(17) . .
C3 C2 Zr1 Cl1 28.43(14) . .
C1 C2 Zr1 Cl1 143.05(11) . .
C7 C2 Zr1 Cl1 -95.71(17) . .
C3 C2 Zr1 C1 -114.62(19) . .
C7 C2 Zr1 C1 121.2(2) . .
C3 C2 Zr1 C4 -36.88(13) . .
C1 C2 Zr1 C4 77.74(14) . .
C7 C2 Zr1 C4 -161.0(2) . .
C3 C2 Zr1 C5 -77.04(14) . .
C1 C2 Zr1 C5 37.58(12) . .
C7 C2 Zr1 C5 158.8(2) . .
C1 C2 Zr1 C3 114.62(19) . .
C7 C2 Zr1 C3 -124.1(2) . .
C5 C4 Zr1 N6 77.99(14) . .
C3 C4 Zr1 N6 -166.95(14) . .
C9 C4 Zr1 N6 -45.10(18) . .
C5 C4 Zr1 N5 44.20(14) . .
C3 C4 Zr1 N5 159.26(13) . .
C9 C4 Zr1 N5 -78.89(19) . .
C5 C4 Zr1 N3 95.8(3) . .
C3 C4 Zr1 N3 -149.1(2) . .
C9 C4 Zr1 N3 -27.3(4) . .
C5 C4 Zr1 N1 -119.68(13) . .
C3 C4 Zr1 N1 -4.62(15) . .
C9 C4 Zr1 N1 117.23(18) . .
C5 C4 Zr1 Cl1 160.59(13) . .
C3 C4 Zr1 Cl1 -84.35(13) . .
C9 C4 Zr1 Cl1 37.50(18) . .
C5 C4 Zr1 C1 -36.99(13) . .
C3 C4 Zr1 C1 78.07(14) . .
C9 C4 Zr1 C1 -160.1(2) . .
C5 C4 Zr1 C2 -78.05(14) . .
C3 C4 Zr1 C2 37.01(12) . .
C9 C4 Zr1 C2 158.9(2) . .
C3 C4 Zr1 C5 115.06(19) . .
C9 C4 Zr1 C5 -123.1(2) . .
C5 C4 Zr1 C3 -115.06(19) . .
C9 C4 Zr1 C3 121.8(2) . .
C4 C5 Zr1 N6 -97.16(14) . .
C1 C5 Zr1 N6 147.52(14) . .
C10 C5 Zr1 N6 24.95(18) . .
C4 C5 Zr1 N5 -133.75(14) . .
C1 C5 Zr1 N5 110.93(14) . .
C10 C5 Zr1 N5 -11.63(17) . .
C4 C5 Zr1 N3 -153.44(13) . .
C1 C5 Zr1 N3 91.24(17) . .
C10 C5 Zr1 N3 -31.3(2) . .
C4 C5 Zr1 N1 80.57(15) . .
C1 C5 Zr1 N1 -34.75(16) . .
C10 C5 Zr1 N1 -157.32(16) . .
C4 C5 Zr1 Cl1 -21.27(14) . .
C1 C5 Zr1 Cl1 -136.59(12) . .
C10 C5 Zr1 Cl1 100.84(18) . .
C4 C5 Zr1 C1 115.3(2) . .
C10 C5 Zr1 C1 -122.6(2) . .
C4 C5 Zr1 C2 77.31(14) . .
C1 C5 Zr1 C2 -38.01(13) . .
C10 C5 Zr1 C2 -160.6(2) . .
C1 C5 Zr1 C4 -115.3(2) . .
C10 C5 Zr1 C4 122.1(2) . .
C4 C5 Zr1 C3 36.91(13) . .
C1 C5 Zr1 C3 -78.41(14) . .
C10 C5 Zr1 C3 159.0(2) . .
C4 C3 Zr1 N6 14.40(15) . .
C2 C3 Zr1 N6 129.37(13) . .
C8 C3 Zr1 N6 -106.00(19) . .
C4 C3 Zr1 N5 -25.76(16) . .
C2 C3 Zr1 N5 89.22(14) . .
C8 C3 Zr1 N5 -146.15(17) . .
C4 C3 Zr1 N3 159.22(16) . .
C2 C3 Zr1 N3 -85.8(2) . .
C8 C3 Zr1 N3 38.8(3) . .
C4 C3 Zr1 N1 175.89(13) . .
C2 C3 Zr1 N1 -69.13(13) . .
C8 C3 Zr1 N1 55.50(19) . .
C4 C3 Zr1 Cl1 91.73(13) . .
C2 C3 Zr1 Cl1 -153.30(13) . .
C8 C3 Zr1 Cl1 -28.67(18) . .
C4 C3 Zr1 C1 -77.42(14) . .
C2 C3 Zr1 C1 37.56(13) . .
C8 C3 Zr1 C1 162.2(2) . .
C4 C3 Zr1 C2 -114.98(19) . .
C8 C3 Zr1 C2 124.6(3) . .
C2 C3 Zr1 C4 114.98(19) . .
C8 C3 Zr1 C4 -120.4(2) . .
C4 C3 Zr1 C5 -36.84(12) . .
C2 C3 Zr1 C5 78.13(14) . .
C8 C3 Zr1 C5 -157.2(2) . .
