#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002423.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_7002423
loop_
_publ_author_name
'Gong, Shaogang'
'Ma, Haiyan'
'Huang, Jiling'
_publ_section_title
;
 Zirconium and hafnium complexes supported by linked
 bis(β-diketiminate) ligands: synthesis, characterization and
 catalytic application in ethylene polymerization
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8237
_journal_page_last               8247
_journal_paper_doi               10.1039/b905392a
_journal_year                    2009
_chemical_formula_sum            'C40.5 H58 Cl2 N4 Zr'
_chemical_formula_weight         763.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6509(13)
_cell_length_b                   31.598(4)
_cell_length_c                   11.6510(13)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.569
_cell_measurement_theta_min      4.436
_cell_volume                     4006.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21032
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77096
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.204
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0565
_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)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3356
_reflns_number_total             7437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905392a.txt
_cod_data_source_block           cd27338
_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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C40.50 H58 Cl2 N4 Zr'
_cod_database_code               7002423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zr Zr 0.01479(5) 0.127047(17) 0.67027(5) 0.03841(17) Uani 1 1 d . . .
Cl1 Cl 0.17294(13) 0.08602(5) 0.63147(14) 0.0560(4) Uani 1 1 d . . .
Cl2 Cl 0.01807(13) 0.20131(5) 0.61797(13) 0.0562(4) Uani 1 1 d . . .
N1 N 0.1667(4) 0.14083(13) 0.8569(4) 0.0386(11) Uani 1 1 d . . .
N2 N -0.1036(4) 0.14447(14) 0.7728(4) 0.0427(12) Uani 1 1 d . . .
N3 N -0.1033(4) 0.11826(14) 0.4680(4) 0.0444(12) Uani 1 1 d . . .
N4 N -0.0717(4) 0.06656(14) 0.6878(4) 0.0459(12) Uani 1 1 d . . .
C1 C 0.1517(5) 0.16918(18) 0.9345(5) 0.0433(14) Uani 1 1 d . . .
C2 C 0.0390(5) 0.18741(17) 0.9266(5) 0.0468(15) Uani 1 1 d . . .
H2 H 0.0446 0.2119 0.9725 0.056 Uiso 1 1 calc R . .
C3 C -0.0799(5) 0.17384(19) 0.8594(5) 0.0492(16) Uani 1 1 d . . .
C4 C 0.2589(5) 0.18253(19) 1.0484(5) 0.069(2) Uani 1 1 d . . .
H4A H 0.2798 0.1598 1.1069 0.104 Uiso 1 1 calc R . .
H4B H 0.2360 0.2070 1.0841 0.104 Uiso 1 1 calc R . .
H4C H 0.3284 0.1892 1.0259 0.104 Uiso 1 1 calc R . .
C5 C -0.1785(5) 0.1941(2) 0.8962(5) 0.0683(19) Uani 1 1 d . . .
H5A H -0.2470 0.2015 0.8239 0.102 Uiso 1 1 calc R . .
H5B H -0.1464 0.2192 0.9433 0.102 Uiso 1 1 calc R . .
H5C H -0.2049 0.1746 0.9450 0.102 Uiso 1 1 calc R . .
C6 C -0.1352(5) 0.0797(2) 0.4163(5) 0.0524(16) Uani 1 1 d . . .
C7 C -0.1206(5) 0.04229(19) 0.4826(6) 0.0550(16) Uani 1 1 d . . .
H7 H -0.1237 0.0178 0.4372 0.066 Uiso 1 1 calc R . .
C8 C -0.1023(5) 0.03557(19) 0.6046(6) 0.0481(15) Uani 1 1 d . . .
C9 C -0.1983(6) 0.0751(2) 0.2787(5) 0.077(2) Uani 1 1 d . . .
H9A H -0.2829 0.0832 0.2556 0.115 Uiso 1 1 calc R . .
H9B H -0.1933 0.0462 0.2556 0.115 Uiso 1 1 calc R . .
H9C H -0.1585 0.0930 0.2377 0.115 Uiso 1 1 calc R . .
C10 C -0.1258(6) -0.00891(18) 0.6384(6) 0.073(2) Uani 1 1 d . . .
H10A H -0.0622 -0.0170 0.7139 0.110 Uiso 1 1 calc R . .
H10B H -0.1261 -0.0280 0.5743 0.110 Uiso 1 1 calc R . .
H10C H -0.2039 -0.0100 0.6486 0.110 Uiso 1 1 calc R . .
C11 C -0.0891(5) 0.06014(18) 0.8052(5) 0.0572(17) Uani 1 1 d . . .
H11A H -0.0202 0.0723 0.8711 0.069 Uiso 1 1 calc R . .
H11B H -0.0914 0.0301 0.8208 0.069 Uiso 1 1 calc R . .
C12 C -0.2071(5) 0.0805(2) 0.8039(6) 0.0659(19) Uani 1 1 d . . .
H12A H -0.2035 0.0852 0.8874 0.079 Uiso 1 1 calc R . .
H12B H -0.2762 0.0620 0.7631 0.079 Uiso 1 1 calc R . .
C13 C -0.2230(5) 0.1222(2) 0.7362(5) 0.0583(17) Uani 1 1 d . . .
H13A H -0.2536 0.1171 0.6483 0.070 Uiso 1 1 calc R . .
H13B H -0.2823 0.1396 0.7554 0.070 Uiso 1 1 calc R . .
C14 C 0.2932(5) 0.1235(2) 0.8914(5) 0.0463(14) Uani 1 1 d . . .
C15 C 0.3249(5) 0.08653(19) 0.9568(5) 0.0512(16) Uani 1 1 d . . .
C16 C 0.4452(6) 0.0721(2) 0.9910(6) 0.077(2) Uani 1 1 d . . .
H16 H 0.4671 0.0470 1.0351 0.093 Uiso 1 1 calc R . .
C17 C 0.5312(6) 0.0936(3) 0.9614(7) 0.091(3) Uani 1 1 d . . .
H17 H 0.6111 0.0834 0.9849 0.109 Uiso 1 1 calc R . .
C18 C 0.4995(6) 0.1309(3) 0.8963(7) 0.087(2) Uani 1 1 d . . .
H18 H 0.5592 0.1457 0.8767 0.104 Uiso 1 1 calc R . .
C19 C 0.3797(5) 0.1472(2) 0.8587(6) 0.0606(18) Uani 1 1 d . . .
C20 C 0.2348(6) 0.0607(2) 0.9925(6) 0.0639(18) Uani 1 1 d . . .
H20 H 0.1566 0.0760 0.9665 0.077 Uiso 1 1 calc R . .
C21 C 0.2122(7) 0.0181(2) 0.9312(7) 0.112(3) Uani 1 1 d . . .
H21A H 0.1841 0.0217 0.8437 0.168 Uiso 1 1 calc R . .
H21B H 0.1509 0.0032 0.9528 0.168 Uiso 1 1 calc R . .
H21C H 0.2872 0.0021 0.9579 0.168 Uiso 1 1 calc R . .
C22 C 0.2776(7) 0.0542(3) 1.1313(7) 0.121(3) Uani 1 1 d . . .
H22A H 0.3519 0.0378 1.1581 0.181 Uiso 1 1 calc R . .
H22B H 0.2152 0.0394 1.1513 0.181 Uiso 1 1 calc R . .
H22C H 0.2926 0.0812 1.1717 0.181 Uiso 1 1 calc R . .
C23 C 0.3499(6) 0.1879(2) 0.7841(7) 0.081(2) Uani 1 1 d . . .
H23 H 0.2613 0.1931 0.7589 0.097 Uiso 1 1 calc R . .
C24 C 0.3815(8) 0.1855(3) 0.6736(7) 0.138(4) Uani 1 1 d . . .
H24A H 0.4691 0.1832 0.6968 0.208 Uiso 1 1 calc R . .
H24B H 0.3533 0.2105 0.6252 0.208 Uiso 1 1 calc R . .
H24C H 0.3431 0.1611 0.6265 0.208 Uiso 1 1 calc R . .
C25 C 0.4181(9) 0.2264(3) 0.8594(9) 0.151(4) Uani 1 1 d . . .
H25A H 0.4904 0.2169 0.9248 0.226 Uiso 1 1 calc R . .
H25B H 0.3651 0.2409 0.8933 0.226 Uiso 1 1 calc R . .
H25C H 0.4413 0.2453 0.8069 0.226 Uiso 1 1 calc R . .
C26 C -0.1429(6) 0.15298(18) 0.3786(5) 0.0493(16) Uani 1 1 d . . .
C27 C -0.2612(6) 0.1687(2) 0.3457(5) 0.0595(18) Uani 1 1 d . . .
C28 C -0.2987(7) 0.1997(2) 0.2568(7) 0.086(2) Uani 1 1 d . . .
H28 H -0.3784 0.2101 0.2341 0.103 Uiso 1 1 calc R . .
C29 C -0.2247(9) 0.2154(3) 0.2023(7) 0.106(3) Uani 1 1 d . . .
H29 H -0.2523 0.2364 0.1430 0.127 Uiso 1 1 calc R . .
C30 C -0.1074(8) 0.1999(2) 0.2352(6) 0.089(2) Uani 1 1 d . . .
H30 H -0.0561 0.2105 0.1965 0.107 Uiso 1 1 calc R . .
C31 C -0.0630(7) 0.1689(2) 0.3242(6) 0.071(2) Uani 1 1 d . . .
C32 C -0.3500(6) 0.1543(2) 0.4056(6) 0.0669(19) Uani 1 1 d . . .
H32 H -0.3181 0.1279 0.4495 0.080 Uiso 1 1 calc R . .
C33 C -0.4803(6) 0.1452(2) 0.3126(7) 0.107(3) Uani 1 1 d . . .
H33A H -0.5147 0.1707 0.2692 0.160 Uiso 1 1 calc R . .
H33B H -0.5315 0.1351 0.3557 0.160 Uiso 1 1 calc R . .
H33C H -0.4758 0.1241 0.2552 0.160 Uiso 1 1 calc R . .
C34 C -0.3563(6) 0.1868(2) 0.5005(6) 0.087(2) Uani 1 1 d . . .
H34A H -0.2754 0.1913 0.5600 0.130 Uiso 1 1 calc R . .
H34B H -0.4094 0.1765 0.5410 0.130 Uiso 1 1 calc R . .
H34C H -0.3878 0.2131 0.4599 0.130 Uiso 1 1 calc R . .
C35 C 0.0685(8) 0.1535(3) 0.3552(8) 0.108(3) Uani 1 1 d . . .
H35 H 0.0928 0.1381 0.4332 0.130 Uiso 1 1 calc R . .
C36 C 0.0781(9) 0.1239(3) 0.2589(10) 0.121(5) Uani 1 1 d . . .
H36A H 0.0384 0.0977 0.2634 0.162 Uiso 1 1 calc R . .
H36B H 0.1631 0.1188 0.2723 0.162 Uiso 1 1 calc R . .
H36C H 0.0389 0.1363 0.1792 0.162 Uiso 1 1 calc R . .
C37 C 0.1592(7) 0.1902(3) 0.3700(8) 0.144(4) Uani 1 1 d . . .
H37A H 0.2418 0.1797 0.4048 0.176 Uiso 1 1 calc R . .
H37B H 0.1460 0.2112 0.4233 0.176 Uiso 1 1 calc R . .
H37C H 0.1465 0.2025 0.2911 0.176 Uiso 1 1 calc R . .
C38 C 0.4504(11) 0.0141(5) 0.5983(12) 0.191(5) Uiso 1 1 d D . .
C39 C 0.4888(10) 0.0431(3) 0.5281(11) 0.198(5) Uiso 1 1 d D . .
H39 H 0.4844 0.0721 0.5395 0.238 Uiso 1 1 calc R . .
C40 C 0.5328(9) 0.0276(3) 0.4428(9) 0.162(4) Uiso 1 1 d D . .
H40 H 0.5577 0.0488 0.4015 0.195 Uiso 1 1 calc R . .
C41 C 0.437(2) 0.0253(8) 0.7037(18) 0.273(15) Uiso 0.50 1 d PD . .
H41A H 0.3608 0.0147 0.7051 0.409 Uiso 0.50 1 calc PR . .
H41B H 0.4386 0.0556 0.7102 0.409 Uiso 0.50 1 calc PR . .
H41C H 0.5038 0.0137 0.7716 0.409 Uiso 0.50 1 calc PR . .
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'
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
N2 Zr N4 76.71(16) . . ?
N2 Zr N3 109.16(15) . . ?
N4 Zr N3 82.13(16) . . ?
N2 Zr N1 81.89(15) . . ?
N4 Zr N1 107.41(15) . . ?
N3 Zr N1 167.15(14) . . ?
N2 Zr Cl1 154.65(12) . . ?
N4 Zr Cl1 87.50(12) . . ?
N3 Zr Cl1 87.76(11) . . ?
N1 Zr Cl1 84.16(11) . . ?
N2 Zr Cl2 87.90(12) . . ?
N4 Zr Cl2 155.52(11) . . ?
N3 Zr Cl2 85.19(12) . . ?
N1 Zr Cl2 88.77(11) . . ?
Cl1 Zr Cl2 112.89(5) . . ?
C1 N1 C14 115.0(4) . . ?
C1 N1 Zr 121.8(3) . . ?
C14 N1 Zr 122.6(3) . . ?
C3 N2 C13 118.2(4) . . ?
C3 N2 Zr 126.1(4) . . ?
C13 N2 Zr 115.6(3) . . ?
C6 N3 C26 112.9(5) . . ?
C6 N3 Zr 122.6(4) . . ?
C26 N3 Zr 124.2(3) . . ?
C8 N4 C11 119.1(5) . . ?
C8 N4 Zr 125.6(4) . . ?
C11 N4 Zr 115.2(4) . . ?
N1 C1 C2 125.3(5) . . ?
N1 C1 C4 120.9(5) . . ?
C2 C1 C4 113.6(5) . . ?
C3 C2 C1 128.9(5) . . ?
C3 C2 H2 115.5 . . ?
C1 C2 H2 115.5 . . ?
N2 C3 C2 122.6(5) . . ?
N2 C3 C5 122.8(5) . . ?
C2 C3 C5 114.5(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 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 . . ?
N3 C6 C7 124.0(5) . . ?
N3 C6 C9 120.8(5) . . ?
C7 C6 C9 115.1(6) . . ?
C8 C7 C6 130.4(6) . . ?
C8 C7 H7 114.8 . . ?
C6 C7 H7 114.8 . . ?
N4 C8 C7 122.7(6) . . ?
N4 C8 C10 121.3(5) . . ?
C7 C8 C10 115.9(5) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 111.1(5) . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 108.4(4) . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C12 109.7(5) . . ?
N2 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 121.7(5) . . ?
C15 C14 N1 120.5(5) . . ?
C19 C14 N1 117.7(5) . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 C20 122.8(5) . . ?
C16 C15 C20 118.4(6) . . ?
C17 C16 C15 121.6(7) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 116.5(6) . . ?
C18 C19 C23 119.2(6) . . ?
C14 C19 C23 124.3(6) . . ?
C15 C20 C21 112.1(6) . . ?
C15 C20 C22 111.7(5) . . ?
C21 C20 C22 108.6(6) . . ?
C15 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 112.4(7) . . ?
C24 C23 C25 107.5(6) . . ?
C19 C23 C25 112.0(7) . . ?
C24 C23 H23 108.3 . . ?
C19 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.3(6) . . ?
C27 C26 N3 119.6(5) . . ?
C31 C26 N3 120.1(5) . . ?
C28 C27 C26 118.7(7) . . ?
C28 C27 C32 118.4(7) . . ?
C26 C27 C32 122.9(6) . . ?
C29 C28 C27 122.3(8) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 122.0(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 117.7(7) . . ?
C30 C31 C35 118.6(6) . . ?
C26 C31 C35 123.7(6) . . ?
C27 C32 C34 110.4(5) . . ?
C27 C32 C33 113.3(6) . . ?
C34 C32 C33 110.1(6) . . ?
C27 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 111.1(8) . . ?
C36 C35 C37 108.9(7) . . ?
C31 C35 C37 112.3(8) . . ?
C36 C35 H35 108.1 . . ?
C31 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C39 121.8(16) . . ?
C41 C38 C40 128.3(18) . 3_656 ?
C39 C38 C40 107.1(9) . 3_656 ?
C40 C39 C38 118.1(8) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C38 134.8(8) . 3_656 ?
C39 C40 H40 112.6 . . ?
C38 C40 H40 112.6 3_656 . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
Zr N2 2.193(4) . ?
Zr N4 2.204(4) . ?
Zr N3 2.282(4) . ?
Zr N1 2.303(4) . ?
Zr Cl1 2.4238(14) . ?
Zr Cl2 2.4282(16) . ?
N1 C1 1.328(6) . ?
N1 C14 1.488(6) . ?
N2 C3 1.325(6) . ?
N2 C13 1.479(6) . ?
N3 C6 1.351(7) . ?
N3 C26 1.469(6) . ?
N4 C8 1.334(6) . ?
N4 C11 1.467(6) . ?
C1 C2 1.406(7) . ?
C1 C4 1.521(7) . ?
C2 C3 1.393(7) . ?
C2 H2 0.9300 . ?
C3 C5 1.505(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.390(7) . ?
C6 C9 1.513(7) . ?
C7 C8 1.377(7) . ?
C7 H7 0.9300 . ?
C8 C10 1.511(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.512(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.513(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.371(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.391(7) . ?
C15 C20 1.501(7) . ?
C16 C17 1.354(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(8) . ?
C18 H18 0.9300 . ?
C19 C23 1.521(8) . ?
C20 C21 1.503(8) . ?
C20 C22 1.526(8) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.462(9) . ?
C23 C25 1.542(10) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.384(7) . ?
C26 C31 1.393(8) . ?
C27 C28 1.379(8) . ?
C27 C32 1.511(8) . ?
C28 C29 1.335(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(8) . ?
C30 H30 0.9300 . ?
C31 C35 1.523(9) . ?
C32 C34 1.529(8) . ?
C32 C33 1.545(8) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.495(11) . ?
C35 C37 1.535(10) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C41 1.338(15) . ?
C38 C39 1.403(11) . ?
C38 C40 1.439(10) 3_656 ?
C39 C40 1.362(9) . ?
C39 H39 0.9300 . ?
C40 C38 1.439(10) 3_656 ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
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
N2 Zr N1 C1 -30.2(4) . . . . ?
N4 Zr N1 C1 -103.5(4) . . . . ?
N3 Zr N1 C1 119.7(7) . . . . ?
Cl1 Zr N1 C1 171.0(4) . . . . ?
Cl2 Zr N1 C1 57.9(4) . . . . ?
N2 Zr N1 C14 158.7(4) . . . . ?
N4 Zr N1 C14 85.4(4) . . . . ?
N3 Zr N1 C14 -51.4(9) . . . . ?
Cl1 Zr N1 C14 -0.1(4) . . . . ?
Cl2 Zr N1 C14 -113.2(4) . . . . ?
N4 Zr N2 C3 145.8(5) . . . . ?
N3 Zr N2 C3 -137.5(4) . . . . ?
N1 Zr N2 C3 35.7(5) . . . . ?
Cl1 Zr N2 C3 92.9(5) . . . . ?
Cl2 Zr N2 C3 -53.4(5) . . . . ?
N4 Zr N2 C13 -37.0(4) . . . . ?
N3 Zr N2 C13 39.6(4) . . . . ?
N1 Zr N2 C13 -147.2(4) . . . . ?
Cl1 Zr N2 C13 -89.9(4) . . . . ?
Cl2 Zr N2 C13 123.8(4) . . . . ?
N2 Zr N3 C6 -102.1(4) . . . . ?
N4 Zr N3 C6 -29.1(4) . . . . ?
N1 Zr N3 C6 109.6(8) . . . . ?
Cl1 Zr N3 C6 58.7(4) . . . . ?
Cl2 Zr N3 C6 171.9(4) . . . . ?
N2 Zr N3 C26 83.8(4) . . . . ?
N4 Zr N3 C26 156.7(4) . . . . ?
N1 Zr N3 C26 -64.5(9) . . . . ?
Cl1 Zr N3 C26 -115.5(4) . . . . ?
Cl2 Zr N3 C26 -2.3(4) . . . . ?
N2 Zr N4 C8 146.1(5) . . . . ?
N3 Zr N4 C8 34.2(4) . . . . ?
N1 Zr N4 C8 -137.0(4) . . . . ?
Cl1 Zr N4 C8 -53.9(4) . . . . ?
Cl2 Zr N4 C8 93.6(5) . . . . ?
N2 Zr N4 C11 -37.5(4) . . . . ?
N3 Zr N4 C11 -149.4(4) . . . . ?
N1 Zr N4 C11 39.5(4) . . . . ?
Cl1 Zr N4 C11 122.6(4) . . . . ?
Cl2 Zr N4 C11 -89.9(4) . . . . ?
C14 N1 C1 C2 -174.7(5) . . . . ?
Zr N1 C1 C2 13.5(7) . . . . ?
C14 N1 C1 C4 0.8(7) . . . . ?
Zr N1 C1 C4 -170.9(4) . . . . ?
N1 C1 C2 C3 16.8(9) . . . . ?
C4 C1 C2 C3 -159.1(6) . . . . ?
C13 N2 C3 C2 160.0(5) . . . . ?
Zr N2 C3 C2 -22.9(8) . . . . ?
C13 N2 C3 C5 -17.8(8) . . . . ?
Zr N2 C3 C5 159.3(4) . . . . ?
C1 C2 C3 N2 -12.8(9) . . . . ?
C1 C2 C3 C5 165.2(5) . . . . ?
C26 N3 C6 C7 -172.6(5) . . . . ?
Zr N3 C6 C7 12.6(8) . . . . ?
C26 N3 C6 C9 3.4(7) . . . . ?
Zr N3 C6 C9 -171.3(4) . . . . ?
N3 C6 C7 C8 17.6(10) . . . . ?
C9 C6 C7 C8 -158.6(6) . . . . ?
C11 N4 C8 C7 162.1(5) . . . . ?
Zr N4 C8 C7 -21.6(7) . . . . ?
C11 N4 C8 C10 -14.6(8) . . . . ?
Zr N4 C8 C10 161.7(4) . . . . ?
C6 C7 C8 N4 -13.5(9) . . . . ?
C6 C7 C8 C10 163.3(6) . . . . ?
C8 N4 C11 C12 -98.7(6) . . . . ?
Zr N4 C11 C12 84.6(5) . . . . ?
N4 C11 C12 C13 -38.9(7) . . . . ?
C3 N2 C13 C12 -96.9(6) . . . . ?
Zr N2 C13 C12 85.7(5) . . . . ?
C11 C12 C13 N2 -41.9(6) . . . . ?
C1 N1 C14 C15 94.1(6) . . . . ?
Zr N1 C14 C15 -94.2(5) . . . . ?
C1 N1 C14 C19 -83.5(6) . . . . ?
Zr N1 C14 C19 88.2(5) . . . . ?
C19 C14 C15 C16 -0.4(9) . . . . ?
N1 C14 C15 C16 -177.9(5) . . . . ?
C19 C14 C15 C20 -179.9(5) . . . . ?
N1 C14 C15 C20 2.6(9) . . . . ?
C14 C15 C16 C17 0.2(10) . . . . ?
C20 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 0.2(12) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C18 C19 C14 0.2(10) . . . . ?
C17 C18 C19 C23 -178.4(7) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
N1 C14 C19 C18 177.8(5) . . . . ?
C15 C14 C19 C23 178.7(6) . . . . ?
N1 C14 C19 C23 -3.7(9) . . . . ?
C14 C15 C20 C21 114.9(7) . . . . ?
C16 C15 C20 C21 -64.6(8) . . . . ?
C14 C15 C20 C22 -122.9(7) . . . . ?
C16 C15 C20 C22 57.6(8) . . . . ?
C18 C19 C23 C24 54.8(9) . . . . ?
C14 C19 C23 C24 -123.7(7) . . . . ?
C18 C19 C23 C25 -66.4(9) . . . . ?
C14 C19 C23 C25 115.2(7) . . . . ?
C6 N3 C26 C27 84.2(6) . . . . ?
Zr N3 C26 C27 -101.1(5) . . . . ?
C6 N3 C26 C31 -93.6(6) . . . . ?
Zr N3 C26 C31 81.1(6) . . . . ?
C31 C26 C27 C28 1.2(9) . . . . ?
N3 C26 C27 C28 -176.6(6) . . . . ?
C31 C26 C27 C32 -176.9(6) . . . . ?
N3 C26 C27 C32 5.3(9) . . . . ?
C26 C27 C28 C29 -0.6(11) . . . . ?
C32 C27 C28 C29 177.6(7) . . . . ?
C27 C28 C29 C30 0.4(13) . . . . ?
C28 C29 C30 C31 -0.8(13) . . . . ?
C29 C30 C31 C26 1.4(11) . . . . ?
C29 C30 C31 C35 -180.0(8) . . . . ?
C27 C26 C31 C30 -1.6(9) . . . . ?
N3 C26 C31 C30 176.2(6) . . . . ?
C27 C26 C31 C35 179.9(7) . . . . ?
N3 C26 C31 C35 -2.3(10) . . . . ?
C28 C27 C32 C34 -77.0(7) . . . . ?
C26 C27 C32 C34 101.1(7) . . . . ?
C28 C27 C32 C33 47.0(8) . . . . ?
C26 C27 C32 C33 -134.9(6) . . . . ?
C30 C31 C35 C36 -77.0(10) . . . . ?
C26 C31 C35 C36 101.5(8) . . . . ?
C30 C31 C35 C37 45.3(10) . . . . ?
C26 C31 C35 C37 -136.2(7) . . . . ?
C41 C38 C39 C40 161.8(18) . . . . ?
C40 C38 C39 C40 -0.9(19) 3_656 . . . ?
C38 C39 C40 C38 1(3) . . . 3_656 ?
