#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002422.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_7002422
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            'C39.5 H56 Cl2 N4 Zr'
_chemical_formula_weight         749.00
_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                 111.609(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4820(11)
_cell_length_b                   31.485(3)
_cell_length_c                   11.7046(11)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.730
_cell_measurement_theta_min      4.550
_cell_volume                     3934.0(6)
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75156
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.347
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                6286
_reflns_number_total             8553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905392a.txt
_cod_data_source_block           cd27456
_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        3933.9(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C39.50 H56 Cl2 N4 Zr'
_cod_database_code               7002422
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 0.50343(3) 0.124973(10) 0.17753(3) 0.02688(11) Uani 1 1 d . . .
Cl1 Cl 0.50258(10) 0.20013(3) 0.13224(8) 0.0447(2) Uani 1 1 d . . .
Cl2 Cl 0.66270(8) 0.08157(3) 0.14579(8) 0.0453(2) Uani 1 1 d . . .
N1 N 0.3947(3) 0.11891(8) -0.0320(2) 0.0322(6) Uani 1 1 d . . .
N2 N 0.3893(3) 0.06885(9) 0.1670(2) 0.0348(7) Uani 1 1 d . . .
N3 N 0.6629(2) 0.14123(9) 0.3628(2) 0.0315(6) Uani 1 1 d . . .
N4 N 0.4020(3) 0.13534(9) 0.2996(2) 0.0351(7) Uani 1 1 d . . .
C1 C 0.3676(3) 0.08113(11) -0.0878(3) 0.0378(8) Uani 1 1 d . . .
C2 C 0.3794(3) 0.04225(11) -0.0269(3) 0.0377(8) Uani 1 1 d . . .
H2 H 0.3891 0.0182 -0.0686 0.045 Uiso 1 1 calc R . .
C3 C 0.3778(3) 0.03635(11) 0.0888(3) 0.0378(8) Uani 1 1 d . . .
C4 C 0.3092(4) 0.07774(13) -0.2267(3) 0.0601(12) Uani 1 1 d . . .
H4A H 0.2196 0.0791 -0.2525 0.090 Uiso 1 1 calc R . .
H4B H 0.3327 0.0512 -0.2525 0.090 Uiso 1 1 calc R . .
H4C H 0.3382 0.1007 -0.2631 0.090 Uiso 1 1 calc R . .
C5 C 0.3580(4) -0.00789(12) 0.1249(4) 0.0540(11) Uani 1 1 d . . .
H5A H 0.4171 -0.0138 0.2059 0.081 Uiso 1 1 calc R . .
H5B H 0.3696 -0.0277 0.0677 0.081 Uiso 1 1 calc R . .
H5C H 0.2744 -0.0105 0.1242 0.081 Uiso 1 1 calc R . .
C6 C 0.6490(3) 0.17071(11) 0.4395(3) 0.0337(8) Uani 1 1 d . . .
C7 C 0.5331(3) 0.18813(11) 0.4286(3) 0.0370(8) Uani 1 1 d . . .
H7 H 0.5340 0.2151 0.4612 0.044 Uiso 1 1 calc R . .
C8 C 0.4181(3) 0.16906(11) 0.3743(3) 0.0354(8) Uani 1 1 d . . .
C9 C 0.7586(4) 0.18567(14) 0.5498(3) 0.0547(11) Uani 1 1 d . . .
H9A H 0.7525 0.1740 0.6232 0.082 Uiso 1 1 calc R . .
H9B H 0.7577 0.2161 0.5539 0.082 Uiso 1 1 calc R . .
H9C H 0.8353 0.1765 0.5426 0.082 Uiso 1 1 calc R . .
C10 C 0.3119(4) 0.18566(14) 0.4069(4) 0.0553(11) Uani 1 1 d . . .
H10A H 0.2363 0.1855 0.3352 0.083 Uiso 1 1 calc R . .
H10B H 0.3302 0.2142 0.4373 0.083 Uiso 1 1 calc R . .
H10C H 0.3014 0.1680 0.4692 0.083 Uiso 1 1 calc R . .
C11 C 0.2974(3) 0.10626(13) 0.2879(4) 0.0488(10) Uani 1 1 d . . .
H11A H 0.2222 0.1150 0.2206 0.059 Uiso 1 1 calc R . .
H11B H 0.2802 0.1061 0.3631 0.059 Uiso 1 1 calc R . .
C12 C 0.3381(4) 0.06344(12) 0.2637(3) 0.0452(9) Uani 1 1 d . . .
H12A H 0.4015 0.0521 0.3376 0.054 Uiso 1 1 calc R . .
H12B H 0.2675 0.0440 0.2370 0.054 Uiso 1 1 calc R . .
C14 C 0.3515(4) 0.15504(11) -0.1141(3) 0.0378(9) Uani 1 1 d . . .
C15 C 0.2286(4) 0.16826(11) -0.1455(3) 0.0450(10) Uani 1 1 d . . .
C16 C 0.1856(5) 0.20105(14) -0.2305(4) 0.0660(13) Uani 1 1 d . . .
H16 H 0.1031 0.2102 -0.2532 0.079 Uiso 1 1 calc R . .
C17 C 0.2619(6) 0.22000(15) -0.2813(4) 0.0778(16) Uani 1 1 d . . .
H17 H 0.2311 0.2418 -0.3382 0.093 Uiso 1 1 calc R . .
C18 C 0.3836(5) 0.20708(14) -0.2488(4) 0.0674(14) Uani 1 1 d . . .
H18 H 0.4345 0.2202 -0.2843 0.081 Uiso 1 1 calc R . .
C19 C 0.4331(4) 0.17453(12) -0.1632(3) 0.0491(10) Uani 1 1 d . . .
C20 C 0.1419(4) 0.14920(13) -0.0891(4) 0.0532(11) Uani 1 1 d . . .
H20 H 0.1767 0.1217 -0.0539 0.064 Uiso 1 1 calc R . .
C21 C 0.1370(4) 0.17749(16) 0.0161(4) 0.0743(14) Uani 1 1 d . . .
H21A H 0.2200 0.1809 0.0763 0.111 Uiso 1 1 calc R . .
H21B H 0.0845 0.1644 0.0538 0.111 Uiso 1 1 calc R . .
H21C H 0.1034 0.2048 -0.0159 0.111 Uiso 1 1 calc R . .
C22 C 0.0086(4) 0.14148(19) -0.1832(5) 0.0883(17) Uani 1 1 d . . .
H22A H -0.0294 0.1682 -0.2162 0.132 Uiso 1 1 calc R . .
H22B H -0.0407 0.1275 -0.1436 0.132 Uiso 1 1 calc R . .
H22C H 0.0128 0.1239 -0.2487 0.132 Uiso 1 1 calc R . .
C23 C 0.5689(5) 0.16178(14) -0.1282(4) 0.0611(12) Uani 1 1 d . . .
H23 H 0.5952 0.1483 -0.0472 0.073 Uiso 1 1 calc R . .
C24 C 0.5889(7) 0.12973(18) -0.2156(7) 0.120(3) Uani 1 1 d . . .
H24A H 0.5401 0.1048 -0.2179 0.180 Uiso 1 1 calc R . .
H24B H 0.6760 0.1222 -0.1879 0.180 Uiso 1 1 calc R . .
H24C H 0.5633 0.1418 -0.2964 0.180 Uiso 1 1 calc R . .
C25 C 0.6561(5) 0.19908(17) -0.1175(6) 0.0916(17) Uani 1 1 d . . .
H25A H 0.6300 0.2141 -0.1942 0.137 Uiso 1 1 calc R . .
H25B H 0.7401 0.1889 -0.0974 0.137 Uiso 1 1 calc R . .
H25C H 0.6534 0.2179 -0.0539 0.137 Uiso 1 1 calc R . .
C26 C 0.7865(3) 0.12165(12) 0.4003(3) 0.0380(8) Uani 1 1 d . . .
C27 C 0.8821(3) 0.14185(14) 0.3750(4) 0.0509(10) Uani 1 1 d . . .
C28 C 0.9983(4) 0.12245(17) 0.4147(5) 0.0689(13) Uani 1 1 d . . .
H28 H 1.0640 0.1356 0.4002 0.083 Uiso 1 1 calc R . .
C29 C 1.0183(4) 0.08456(19) 0.4745(5) 0.0766(16) Uani 1 1 d . . .
H29 H 1.0974 0.0722 0.5007 0.092 Uiso 1 1 calc R . .
C30 C 0.9237(4) 0.06450(15) 0.4965(4) 0.0607(12) Uani 1 1 d . . .
H30 H 0.9386 0.0384 0.5366 0.073 Uiso 1 1 calc R . .
C31 C 0.8042(3) 0.08258(12) 0.4596(3) 0.0414(9) Uani 1 1 d . . .
C32 C 0.8639(4) 0.18343(16) 0.3051(5) 0.0742(15) Uani 1 1 d . . .
H32 H 0.7765 0.1923 0.2831 0.089 Uiso 1 1 calc R . .
C33 C 0.8881(6) 0.1770(2) 0.1868(5) 0.112(2) Uani 1 1 d . . .
H33A H 0.9728 0.1676 0.2063 0.168 Uiso 1 1 calc R . .
H33B H 0.8755 0.2033 0.1426 0.168 Uiso 1 1 calc R . .
H33C H 0.8314 0.1560 0.1370 0.168 Uiso 1 1 calc R . .
C34 C 0.9485(6) 0.21936(18) 0.3788(6) 0.107(2) Uani 1 1 d . . .
H34A H 0.9210 0.2282 0.4433 0.160 Uiso 1 1 calc R . .
H34B H 0.9440 0.2430 0.3254 0.160 Uiso 1 1 calc R . .
H34C H 1.0334 0.2094 0.4139 0.160 Uiso 1 1 calc R . .
C35 C 0.7006(4) 0.05952(13) 0.4835(4) 0.0539(11) Uani 1 1 d . . .
H35 H 0.6228 0.0749 0.4389 0.065 Uiso 1 1 calc R . .
C36 C 0.6818(6) 0.01447(17) 0.4374(6) 0.103(2) Uani 1 1 d . . .
H36A H 0.6681 0.0141 0.3514 0.155 Uiso 1 1 calc R . .
H36B H 0.6104 0.0025 0.4497 0.155 Uiso 1 1 calc R . .
H36C H 0.7550 -0.0020 0.4817 0.155 Uiso 1 1 calc R . .
C37 C 0.7185(8) 0.0606(2) 0.6166(6) 0.145(3) Uani 1 1 d . . .
H37A H 0.7850 0.0416 0.6616 0.217 Uiso 1 1 calc R . .
H37B H 0.6424 0.0520 0.6262 0.217 Uiso 1 1 calc R . .
H37C H 0.7396 0.0890 0.6476 0.217 Uiso 1 1 calc R . .
C38 C -0.0391(10) 0.0272(6) 0.1536(13) 0.174(5) Uani 1 1 d . . .
C39 C -0.0137(17) 0.0538(6) 0.059(2) 0.159(10) Uani 0.50 1 d PD . .
C40 C 0.0188(7) 0.0337(3) -0.0281(16) 0.136(4) Uani 1 1 d D . .
C41 C 0.0479(17) 0.0181(11) -0.1221(17) 0.181(13) Uani 0.50 1 d PD . .
C42 C 0.0089(10) -0.0098(5) -0.0553(17) 0.124(6) Uani 0.50 1 d PD . .
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
N4 Zr N2 72.68(11) . . ?
N4 Zr N1 119.91(10) . . ?
N2 Zr N1 78.15(10) . . ?
N4 Zr N3 77.42(10) . . ?
N2 Zr N3 118.89(10) . . ?
N1 Zr N3 160.03(10) . . ?
N4 Zr Cl2 143.50(8) . . ?
N2 Zr Cl2 90.35(8) . . ?
N1 Zr Cl2 86.20(7) . . ?
N3 Zr Cl2 83.52(7) . . ?
N4 Zr Cl1 92.13(8) . . ?
N2 Zr Cl1 145.73(8) . . ?
N1 Zr Cl1 83.77(7) . . ?
N3 Zr Cl1 85.83(7) . . ?
Cl2 Zr Cl1 117.40(4) . . ?
C1 N1 C14 114.4(3) . . ?
C1 N1 Zr 121.9(2) . . ?
C14 N1 Zr 123.75(19) . . ?
C3 N2 C12 118.1(3) . . ?
C3 N2 Zr 124.2(2) . . ?
C12 N2 Zr 117.1(2) . . ?
C6 N3 C26 115.7(3) . . ?
C6 N3 Zr 122.1(2) . . ?
C26 N3 Zr 122.2(2) . . ?
C8 N4 C11 117.5(3) . . ?
C8 N4 Zr 124.6(2) . . ?
C11 N4 Zr 117.4(2) . . ?
N1 C1 C2 124.7(3) . . ?
N1 C1 C4 121.1(3) . . ?
C2 C1 C4 114.0(3) . . ?
C3 C2 C1 125.9(3) . . ?
C3 C2 H2 117.0 . . ?
C1 C2 H2 117.0 . . ?
N2 C3 C2 122.3(3) . . ?
N2 C3 C5 120.1(3) . . ?
C2 C3 C5 117.5(3) . . ?
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 123.6(3) . . ?
N3 C6 C9 121.5(3) . . ?
C7 C6 C9 114.9(3) . . ?
C8 C7 C6 126.1(3) . . ?
C8 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N4 C8 C7 121.7(3) . . ?
N4 C8 C10 120.7(3) . . ?
C7 C8 C10 117.5(3) . . ?
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 106.1(3) . . ?
N4 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
N4 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N2 C12 C11 106.6(3) . . ?
N2 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
N2 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C15 C14 C19 121.8(3) . . ?
C15 C14 N1 118.5(3) . . ?
C19 C14 N1 119.7(3) . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 C20 122.5(3) . . ?
C16 C15 C20 119.4(4) . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 117.1(4) . . ?
C18 C19 C23 119.6(4) . . ?
C14 C19 C23 123.3(3) . . ?
C15 C20 C21 110.2(3) . . ?
C15 C20 C22 113.1(4) . . ?
C21 C20 C22 110.2(4) . . ?
C15 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
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 . . ?
C19 C23 C24 113.1(5) . . ?
C19 C23 C25 113.6(4) . . ?
C24 C23 C25 108.2(4) . . ?
C19 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C25 C23 H23 107.2 . . ?
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 . . ?
C31 C26 C27 122.0(3) . . ?
C31 C26 N3 118.1(3) . . ?
C27 C26 N3 119.9(3) . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 C32 119.1(4) . . ?
C26 C27 C32 123.1(4) . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 117.4(4) . . ?
C26 C31 C35 122.7(3) . . ?
C30 C31 C35 119.9(4) . . ?
C27 C32 C33 109.9(5) . . ?
C27 C32 C34 113.6(4) . . ?
C33 C32 C34 108.7(4) . . ?
C27 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
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 . . ?
C37 C35 C31 111.6(4) . . ?
C37 C35 C36 110.0(5) . . ?
C31 C35 C36 114.0(4) . . ?
C37 C35 H35 106.9 . . ?
C31 C35 H35 107.0 . . ?
C36 C35 H35 107.0 . . ?
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 . . ?
C42 C38 C41 55.9(9) 3 3 ?
C42 C38 C39 56.6(12) 3 . ?
C41 C38 C39 111.8(14) 3 . ?
C40 C39 C42 59.2(12) . 3 ?
C40 C39 C38 118.4(16) . . ?
C42 C39 C38 59.2(14) 3 . ?
C41 C40 C42 125.1(16) . 3 ?
C41 C40 C39 173.3(17) . . ?
C42 C40 C39 61.2(12) 3 . ?
C41 C40 C42 59.0(9) . . ?
C42 C40 C42 66.4(15) 3 . ?
C39 C40 C42 126.9(17) . . ?
C40 C41 C42 62.2(10) . . ?
C40 C41 C38 122.8(16) . 3 ?
C42 C41 C38 60.6(15) . 3 ?
C41 C42 C40 170.4(17) . 3 ?
C41 C42 C39 127(2) . 3 ?
C40 C42 C39 59.6(11) 3 3 ?
C41 C42 C40 58.7(11) . . ?
C40 C42 C40 113.6(15) 3 . ?
C39 C42 C40 169.3(16) 3 . ?
C41 C42 C38 63.6(18) . 3 ?
C40 C42 C38 123.8(14) 3 3 ?
C39 C42 C38 64.2(14) 3 3 ?
C40 C42 C38 122.3(17) . 3 ?
C41 C42 C42 113.9(18) . 3 ?
C40 C42 C42 58.1(14) 3 3 ?
C39 C42 C42 117(2) 3 3 ?
C40 C42 C42 55.5(10) . 3 ?
C38 C42 C42 174.1(14) 3 3 ?
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 N4 2.174(3) . ?
Zr N2 2.176(3) . ?
Zr N1 2.314(3) . ?
Zr N3 2.322(3) . ?
Zr Cl2 2.4187(9) . ?
Zr Cl1 2.4241(9) . ?
N1 C1 1.337(4) . ?
N1 C14 1.453(4) . ?
N2 C3 1.347(4) . ?
N2 C12 1.465(4) . ?
N3 C6 1.341(4) . ?
N3 C26 1.459(4) . ?
N4 C8 1.344(4) . ?
N4 C11 1.476(4) . ?
C1 C2 1.398(5) . ?
C1 C4 1.518(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.497(5) . ?
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 1.402(5) . ?
C6 C9 1.508(5) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C10 1.500(5) . ?
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 1.488(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.386(5) . ?
C14 C19 1.407(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.507(6) . ?
C16 C17 1.364(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.514(6) . ?
C20 C21 1.538(6) . ?
C20 C22 1.541(6) . ?
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 1.513(6) . ?
C23 C25 1.518(6) . ?
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 C31 1.390(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.383(6) . ?
C27 C32 1.517(6) . ?
C28 C29 1.359(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(5) . ?
C30 H30 0.9300 . ?
C31 C35 1.505(6) . ?
C32 C33 1.522(8) . ?
C32 C34 1.534(7) . ?
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 C37 1.495(7) . ?
C35 C36 1.505(6) . ?
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 C42 1.43(2) 3 ?
C38 C41 1.47(3) 3 ?
C38 C39 1.50(3) . ?
C39 C40 1.366(16) . ?
C39 C42 1.39(2) 3 ?
C40 C41 1.353(17) . ?
C40 C42 1.360(19) 3 ?
C40 C42 1.401(15) . ?
C41 C42 1.357(17) . ?
C41 C38 1.47(3) 3 ?
C42 C40 1.360(19) 3 ?
C42 C39 1.39(2) 3 ?
C42 C38 1.43(2) 3 ?
C42 C42 1.51(4) 3 ?
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
N4 Zr N1 C1 -98.3(3) . . . . ?
N2 Zr N1 C1 -36.4(3) . . . . ?
N3 Zr N1 C1 113.8(3) . . . . ?
Cl2 Zr N1 C1 54.7(3) . . . . ?
Cl1 Zr N1 C1 172.9(3) . . . . ?
N4 Zr N1 C14 82.4(3) . . . . ?
N2 Zr N1 C14 144.3(3) . . . . ?
N3 Zr N1 C14 -65.5(4) . . . . ?
Cl2 Zr N1 C14 -124.6(3) . . . . ?
Cl1 Zr N1 C14 -6.5(3) . . . . ?
N4 Zr N2 C3 174.3(3) . . . . ?
N1 Zr N2 C3 47.5(3) . . . . ?
N3 Zr N2 C3 -121.4(3) . . . . ?
Cl2 Zr N2 C3 -38.6(3) . . . . ?
Cl1 Zr N2 C3 107.1(3) . . . . ?
N4 Zr N2 C12 -15.5(2) . . . . ?
N1 Zr N2 C12 -142.3(3) . . . . ?
N3 Zr N2 C12 48.9(3) . . . . ?
Cl2 Zr N2 C12 131.6(2) . . . . ?
Cl1 Zr N2 C12 -82.6(3) . . . . ?
N4 Zr N3 C6 -37.9(3) . . . . ?
N2 Zr N3 C6 -99.8(3) . . . . ?
N1 Zr N3 C6 113.9(3) . . . . ?
Cl2 Zr N3 C6 173.4(3) . . . . ?
Cl1 Zr N3 C6 55.2(2) . . . . ?
N4 Zr N3 C26 145.3(3) . . . . ?
N2 Zr N3 C26 83.4(3) . . . . ?
N1 Zr N3 C26 -62.9(4) . . . . ?
Cl2 Zr N3 C26 -3.4(2) . . . . ?
Cl1 Zr N3 C26 -121.6(2) . . . . ?
N2 Zr N4 C8 174.7(3) . . . . ?
N1 Zr N4 C8 -120.6(3) . . . . ?
N3 Zr N4 C8 48.7(3) . . . . ?
Cl2 Zr N4 C8 109.0(3) . . . . ?
Cl1 Zr N4 C8 -36.5(3) . . . . ?
N2 Zr N4 C11 -13.4(3) . . . . ?
N1 Zr N4 C11 51.3(3) . . . . ?
N3 Zr N4 C11 -139.4(3) . . . . ?
Cl2 Zr N4 C11 -79.2(3) . . . . ?
Cl1 Zr N4 C11 135.3(3) . . . . ?
C14 N1 C1 C2 -168.2(3) . . . . ?
Zr N1 C1 C2 12.4(5) . . . . ?
C14 N1 C1 C4 6.2(5) . . . . ?
Zr N1 C1 C4 -173.2(3) . . . . ?
N1 C1 C2 C3 23.7(6) . . . . ?
C4 C1 C2 C3 -151.1(4) . . . . ?
C12 N2 C3 C2 155.9(3) . . . . ?
Zr N2 C3 C2 -34.0(5) . . . . ?
C12 N2 C3 C5 -21.9(5) . . . . ?
Zr N2 C3 C5 148.3(3) . . . . ?
C1 C2 C3 N2 -13.5(6) . . . . ?
C1 C2 C3 C5 164.3(4) . . . . ?
C26 N3 C6 C7 -170.0(3) . . . . ?
Zr N3 C6 C7 13.1(4) . . . . ?
C26 N3 C6 C9 6.3(5) . . . . ?
Zr N3 C6 C9 -170.7(3) . . . . ?
N3 C6 C7 C8 25.5(5) . . . . ?
C9 C6 C7 C8 -151.0(4) . . . . ?
C11 N4 C8 C7 154.5(3) . . . . ?
Zr N4 C8 C7 -33.7(4) . . . . ?
C11 N4 C8 C10 -21.9(5) . . . . ?
Zr N4 C8 C10 149.9(3) . . . . ?
C6 C7 C8 N4 -16.1(5) . . . . ?
C6 C7 C8 C10 160.4(3) . . . . ?
C8 N4 C11 C12 -149.4(3) . . . . ?
Zr N4 C11 C12 38.1(4) . . . . ?
C3 N2 C12 C11 -149.0(3) . . . . ?
Zr N2 C12 C11 40.2(4) . . . . ?
N4 C11 C12 N2 -47.3(4) . . . . ?
C1 N1 C14 C15 83.5(4) . . . . ?
Zr N1 C14 C15 -97.1(3) . . . . ?
C1 N1 C14 C19 -94.0(4) . . . . ?
Zr N1 C14 C19 85.4(3) . . . . ?
C19 C14 C15 C16 1.7(5) . . . . ?
N1 C14 C15 C16 -175.8(3) . . . . ?
C19 C14 C15 C20 -176.9(3) . . . . ?
N1 C14 C15 C20 5.7(5) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C20 C15 C16 C17 178.2(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C14 1.4(6) . . . . ?
C17 C18 C19 C23 -178.9(4) . . . . ?
C15 C14 C19 C18 -2.1(5) . . . . ?
N1 C14 C19 C18 175.3(3) . . . . ?
C15 C14 C19 C23 178.2(4) . . . . ?
N1 C14 C19 C23 -4.4(5) . . . . ?
C14 C15 C20 C21 98.0(4) . . . . ?
C16 C15 C20 C21 -80.5(4) . . . . ?
C14 C15 C20 C22 -138.2(4) . . . . ?
C16 C15 C20 C22 43.2(5) . . . . ?
C18 C19 C23 C24 -85.3(5) . . . . ?
C14 C19 C23 C24 94.4(5) . . . . ?
C18 C19 C23 C25 38.5(6) . . . . ?
C14 C19 C23 C25 -141.8(4) . . . . ?
C6 N3 C26 C31 97.6(4) . . . . ?
Zr N3 C26 C31 -85.4(3) . . . . ?
C6 N3 C26 C27 -83.2(4) . . . . ?
Zr N3 C26 C27 93.8(4) . . . . ?
C31 C26 C27 C28 -2.2(6) . . . . ?
N3 C26 C27 C28 178.6(3) . . . . ?
C31 C26 C27 C32 177.0(4) . . . . ?
N3 C26 C27 C32 -2.2(6) . . . . ?
C26 C27 C28 C29 1.2(7) . . . . ?
C32 C27 C28 C29 -178.0(5) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C27 C26 C31 C30 1.7(5) . . . . ?
N3 C26 C31 C30 -179.1(3) . . . . ?
C27 C26 C31 C35 -177.7(4) . . . . ?
N3 C26 C31 C35 1.5(5) . . . . ?
C29 C30 C31 C26 -0.2(6) . . . . ?
C29 C30 C31 C35 179.2(4) . . . . ?
C28 C27 C32 C33 61.2(6) . . . . ?
C26 C27 C32 C33 -117.9(5) . . . . ?
C28 C27 C32 C34 -60.8(6) . . . . ?
C26 C27 C32 C34 120.1(5) . . . . ?
C26 C31 C35 C37 -107.9(5) . . . . ?
C30 C31 C35 C37 72.8(6) . . . . ?
C26 C31 C35 C36 126.8(4) . . . . ?
C30 C31 C35 C36 -52.6(5) . . . . ?
C42 C38 C39 C40 -2.4(12) 3 . . . ?
C41 C38 C39 C40 -11(2) 3 . . . ?
C41 C38 C39 C42 -8.6(13) 3 . . 3 ?
C42 C39 C40 C41 162(11) 3 . . . ?
C38 C39 C40 C41 164(10) . . . . ?
C38 C39 C40 C42 2.4(12) . . . 3 ?
C42 C39 C40 C42 10.7(15) 3 . . . ?
C38 C39 C40 C42 13(2) . . . . ?
C42 C40 C41 C42 7.2(16) 3 . . . ?
C39 C40 C41 C42 -153(11) . . . . ?
C42 C40 C41 C38 7(2) 3 . . 3 ?
C39 C40 C41 C38 -153(10) . . . 3 ?
C42 C40 C41 C38 -0.1(13) . . . 3 ?
C40 C41 C42 C40 -38(10) . . . 3 ?
C38 C41 C42 C40 142(9) 3 . . 3 ?
C40 C41 C42 C39 -169.0(15) . . . 3 ?
C38 C41 C42 C39 10.9(16) 3 . . 3 ?
C38 C41 C42 C40 179.9(13) 3 . . . ?
C40 C41 C42 C38 -179.9(13) . . . 3 ?
C40 C41 C42 C42 -5.8(13) . . . 3 ?
C38 C41 C42 C42 174.1(15) 3 . . 3 ?
C42 C40 C42 C41 -173.5(14) 3 . . . ?
C39 C40 C42 C41 176.2(16) . . . . ?
C41 C40 C42 C40 173.5(14) . . . 3 ?
C42 C40 C42 C40 0.0 3 . . 3 ?
C39 C40 C42 C40 -10.2(14) . . . 3 ?
C41 C40 C42 C39 125(10) . . . 3 ?
C42 C40 C42 C39 -49(9) 3 . . 3 ?
C39 C40 C42 C39 -59(10) . . . 3 ?
C41 C40 C42 C38 0.1(13) . . . 3 ?
C42 C40 C42 C38 -173.4(16) 3 . . 3 ?
C39 C40 C42 C38 176.4(13) . . . 3 ?
C41 C40 C42 C42 173.5(14) . . . 3 ?
C39 C40 C42 C42 -10.2(14) . . . 3 ?
