#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316721.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_4316721
loop_
_publ_author_name
'Sinai Aharonovich'
'Mark Botoshansky'
'Robert M. Waymouth'
'Moris S. Eisen'
_publ_section_title
;
 Chemoselectivity Diversity in the Reaction of LiNC6F5SiMe3 with Nitriles
 and the Synthesis, Structure, and Reactivity of Zirconium Mono- and
 Tris[2-(2-pyridyl)tetrafluorobenzimidazolate] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9217
_journal_page_last               9229
_journal_paper_doi               10.1021/ic100696r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43 H20 Cl F12 N9 Zr'
_chemical_formula_weight         1017.35
_chemical_name_common            'complex10 (Sinay)'
_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                 116.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.048(2)
_cell_length_b                   23.408(5)
_cell_length_c                   15.806(3)
_cell_measurement_reflns_used    26405
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.89
_cell_volume                     3981.6(17)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26405
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piramide
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0571
_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)+(0.0923P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                4422
_reflns_number_total             7378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100696r_si_002_3.cif
_cod_data_source_block           complex10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3981(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316721
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
Zr1 Zr 0.67722(4) 0.175524(19) 0.45155(3) 0.04686(19) Uani 1 1 d . . .
Cl1 Cl 0.64735(13) 0.17753(6) 0.29015(10) 0.0659(4) Uani 1 1 d . . .
F1 F 0.7404(3) 0.30648(13) 0.3597(3) 0.0754(9) Uani 1 1 d . . .
F2 F 0.8892(3) 0.37627(14) 0.3183(3) 0.0930(12) Uani 1 1 d . . .
F3 F 1.1314(3) 0.35633(14) 0.3842(3) 0.0847(11) Uani 1 1 d . . .
F4 F 1.2404(3) 0.26474(14) 0.4984(3) 0.0846(11) Uani 1 1 d . . .
F5 F 0.7548(3) 0.05216(13) 0.3408(2) 0.0722(9) Uani 1 1 d . . .
F6 F 0.6829(3) -0.04132(13) 0.2249(2) 0.0765(9) Uani 1 1 d . . .
F7 F 0.4712(4) -0.09575(14) 0.1858(3) 0.0873(11) Uani 1 1 d . . .
F8 F 0.3219(3) -0.06131(15) 0.2632(3) 0.0906(11) Uani 1 1 d . . .
F9 F 0.7501(4) 0.43665(13) 0.6644(3) 0.0944(12) Uani 1 1 d . . .
F10 F 0.9818(4) 0.40782(14) 0.8015(3) 0.0951(12) Uani 1 1 d . . .
F11 F 1.0738(3) 0.30477(15) 0.8067(2) 0.0813(10) Uani 1 1 d . . .
F12 F 0.9438(3) 0.22235(13) 0.6817(2) 0.0757(10) Uani 1 1 d . . .
N1 N 0.8651(3) 0.20188(16) 0.4795(3) 0.0497(10) Uani 1 1 d . . .
N2 N 1.0751(4) 0.18632(16) 0.5394(3) 0.0552(11) Uani 1 1 d . . .
N3 N 0.8256(4) 0.11149(16) 0.5584(3) 0.0503(10) Uani 1 1 d . . .
N4 N 0.5739(4) 0.09299(15) 0.4115(3) 0.0507(10) Uani 1 1 d . . .
N5 N 0.3995(4) 0.04199(18) 0.3866(3) 0.0575(11) Uani 1 1 d . . .
N6 N 0.5648(4) 0.15817(16) 0.5442(3) 0.0496(10) Uani 1 1 d . . .
N7 N 0.6099(4) 0.34760(18) 0.5236(3) 0.0612(11) Uani 1 1 d . . .
N8 N 0.6908(4) 0.25930(15) 0.5237(3) 0.0489(10) Uani 1 1 d . . .
N9 N 0.4864(4) 0.22473(16) 0.3732(3) 0.0513(10) Uani 1 1 d . . .
C1 C 0.9671(4) 0.16868(19) 0.5322(4) 0.0506(12) Uani 1 1 d . . .
C2 C 0.9152(4) 0.2466(2) 0.4496(4) 0.0516(12) Uani 1 1 d . . .
C3 C 0.8613(5) 0.2947(2) 0.3932(4) 0.0592(13) Uani 1 1 d . . .
C4 C 0.9380(6) 0.3300(2) 0.3733(4) 0.0695(16) Uani 1 1 d . . .
C5 C 1.0630(5) 0.3196(2) 0.4090(4) 0.0660(15) Uani 1 1 d . . .
C6 C 1.1172(5) 0.2737(2) 0.4655(4) 0.0623(15) Uani 1 1 d . . .
C7 C 1.0430(5) 0.2367(2) 0.4861(4) 0.0537(12) Uani 1 1 d . . .
C8 C 0.9450(4) 0.11879(18) 0.5761(4) 0.0498(12) Uani 1 1 d . . .
C9 C 1.0367(5) 0.0831(2) 0.6330(5) 0.0695(17) Uani 1 1 d . . .
H9 H 1.1211 0.0895 0.6446 0.083 Uiso 1 1 d R . .
C10 C 1.0081(6) 0.0371(2) 0.6754(5) 0.082(2) Uani 1 1 d . . .
H10 H 1.0706 0.0110 0.7166 0.098 Uiso 1 1 d R . .
C11 C 0.8873(5) 0.0288(2) 0.6567(5) 0.0711(17) Uani 1 1 d . . .
H11 H 0.8644 -0.0029 0.6843 0.085 Uiso 1 1 d R . .
C12 C 0.7988(5) 0.0657(2) 0.5992(4) 0.0604(14) Uani 1 1 d . . .
H12 H 0.7141 0.0588 0.5863 0.072 Uiso 1 1 d R . .
C13 C 0.4749(4) 0.0847(2) 0.4308(3) 0.0495(12) Uani 1 1 d . . .
C14 C 0.5650(5) 0.0481(2) 0.3526(4) 0.0528(12) Uani 1 1 d . . .
C15 C 0.6442(5) 0.0276(2) 0.3175(4) 0.0566(13) Uani 1 1 d . . .
C16 C 0.6100(5) -0.0198(2) 0.2609(4) 0.0557(13) Uani 1 1 d . . .
C17 C 0.4998(6) -0.0482(2) 0.2416(4) 0.0631(14) Uani 1 1 d . . .
C18 C 0.4240(5) -0.0308(2) 0.2787(4) 0.0634(15) Uani 1 1 d . . .
C19 C 0.4562(5) 0.0168(2) 0.3370(4) 0.0521(12) Uani 1 1 d . . .
C20 C 0.4674(4) 0.12156(19) 0.5028(4) 0.0489(11) Uani 1 1 d . . .
C21 C 0.3709(5) 0.1194(2) 0.5277(4) 0.0630(14) Uani 1 1 d . . .
H21 H 0.3028 0.0940 0.4936 0.076 Uiso 1 1 d R . .
C22 C 0.3756(5) 0.1533(3) 0.5997(4) 0.0683(15) Uani 1 1 d . . .
H22 H 0.3077 0.1532 0.6158 0.082 Uiso 1 1 d R . .
C23 C 0.4783(5) 0.1874(2) 0.6469(4) 0.0618(14) Uani 1 1 d . . .
H23 H 0.4874 0.2090 0.7013 0.074 Uiso 1 1 d R . .
C24 C 0.5685(5) 0.1897(2) 0.6167(4) 0.0577(13) Uani 1 1 d . . .
H24 H 0.6367 0.2155 0.6489 0.069 Uiso 1 1 d R . .
C25 C 0.5935(5) 0.2961(2) 0.4847(4) 0.0515(12) Uani 1 1 d . . .
C26 C 0.7285(5) 0.34396(19) 0.5982(4) 0.0555(13) Uani 1 1 d . . .
C27 C 0.7977(6) 0.3843(2) 0.6663(4) 0.0655(15) Uani 1 1 d . . .
C28 C 0.9114(6) 0.3702(2) 0.7338(4) 0.0675(16) Uani 1 1 d . . .
C29 C 0.9604(5) 0.3165(2) 0.7373(4) 0.0606(14) Uani 1 1 d . . .
C30 C 0.8950(5) 0.2755(2) 0.6719(4) 0.0563(13) Uani 1 1 d . . .
C31 C 0.7791(4) 0.28987(19) 0.5988(3) 0.0483(11) Uani 1 1 d . . .
C32 C 0.4805(5) 0.2777(2) 0.4033(4) 0.0505(12) Uani 1 1 d . . .
C33 C 0.3753(5) 0.3126(2) 0.3601(4) 0.0635(14) Uani 1 1 d . . .
H33 H 0.3717 0.3507 0.3812 0.076 Uiso 1 1 d R . .
C34 C 0.2736(5) 0.2899(3) 0.2835(4) 0.0707(16) Uani 1 1 d . . .
H34 H 0.1988 0.3119 0.2524 0.085 Uiso 1 1 d R . .
C35 C 0.2795(5) 0.2363(3) 0.2514(4) 0.0656(15) Uani 1 1 d . . .
H35 H 0.2091 0.2209 0.1977 0.079 Uiso 1 1 d R . .
C36 C 0.3859(5) 0.2045(2) 0.2971(4) 0.0618(14) Uani 1 1 d . . .
H36 H 0.3889 0.1669 0.2740 0.074 Uiso 1 1 d R . .
C37 C 0.1985(13) 0.0674(6) 0.0999(8) 0.1559(18) Uani 1 1 d . . .
C38 C 0.2958(12) 0.0954(6) 0.0983(7) 0.1559(18) Uani 1 1 d . . .
H38 H 0.3115 0.1335 0.1233 0.187 Uiso 1 1 d R . .
C39 C 0.3732(12) 0.0703(5) 0.0586(7) 0.1559(18) Uani 1 1 d . . .
H39 H 0.4390 0.0918 0.0552 0.187 Uiso 1 1 d R . .
C40 C 0.3495(11) 0.0190(5) 0.0298(7) 0.1559(18) Uani 1 1 d . . .
H40 H 0.3962 -0.0008 0.0032 0.187 Uiso 1 1 d R . .
C41 C 0.2558(12) -0.0151(6) 0.0369(7) 0.1559(18) Uani 1 1 d . . .
H41 H 0.2397 -0.0541 0.0166 0.187 Uiso 1 1 d R . .
C42 C 0.1778(11) 0.0080(5) 0.0700(7) 0.1559(18) Uani 1 1 d . . .
H42 H 0.1125 -0.0138 0.0735 0.187 Uiso 1 1 d R . .
C43 C 0.1108(12) 0.0867(6) 0.1356(9) 0.197(6) Uani 1 1 d . . .
H43A H 0.1561 0.0950 0.2028 0.296 Uiso 1 1 calc R . .
H43B H 0.0504 0.0568 0.1257 0.296 Uiso 1 1 calc R . .
H43C H 0.0684 0.1208 0.1019 0.296 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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
N1 Zr1 N4 134.04(14) . . ?
N1 Zr1 N8 79.53(14) . . ?
N4 Zr1 N8 143.87(15) . . ?
N1 Zr1 N3 69.72(14) . . ?
N4 Zr1 N3 78.45(14) . . ?
N8 Zr1 N3 109.46(14) . . ?
N1 Zr1 N9 129.91(14) . . ?
N4 Zr1 N9 89.22(14) . . ?
N8 Zr1 N9 70.79(14) . . ?
N3 Zr1 N9 158.31(14) . . ?
N1 Zr1 Cl1 81.76(12) . . ?
N4 Zr1 Cl1 85.28(12) . . ?
N8 Zr1 Cl1 117.65(11) . . ?
N3 Zr1 Cl1 118.28(11) . . ?
N9 Zr1 Cl1 77.79(11) . . ?
N1 Zr1 N6 136.85(15) . . ?
N4 Zr1 N6 68.65(14) . . ?
N8 Zr1 N6 76.86(14) . . ?
N3 Zr1 N6 84.89(14) . . ?
N9 Zr1 N6 73.96(14) . . ?
Cl1 Zr1 N6 141.34(10) . . ?
C1 N1 C2 103.0(4) . . ?
C1 N1 Zr1 121.6(3) . . ?
C2 N1 Zr1 135.2(3) . . ?
C1 N2 C7 102.5(4) . . ?
C8 N3 C12 117.4(4) . . ?
C8 N3 Zr1 117.5(3) . . ?
C12 N3 Zr1 124.9(3) . . ?
C13 N4 C14 103.4(4) . . ?
C13 N4 Zr1 119.3(3) . . ?
C14 N4 Zr1 135.8(3) . . ?
C13 N5 C19 103.1(4) . . ?
C24 N6 C20 116.4(4) . . ?
C24 N6 Zr1 127.3(3) . . ?
C20 N6 Zr1 114.2(3) . . ?
C25 N7 C26 102.7(4) . . ?
C25 N8 C31 103.6(4) . . ?
C25 N8 Zr1 118.3(3) . . ?
C31 N8 Zr1 137.9(3) . . ?
C32 N9 C36 118.0(4) . . ?
C32 N9 Zr1 117.3(3) . . ?
C36 N9 Zr1 124.5(3) . . ?
N2 C1 N1 116.9(4) . . ?
N2 C1 C8 126.8(4) . . ?
N1 C1 C8 116.2(4) . . ?
N1 C2 C7 107.4(4) . . ?
N1 C2 C3 132.3(4) . . ?
C7 C2 C3 120.3(5) . . ?
F1 C3 C4 120.6(5) . . ?
F1 C3 C2 121.9(5) . . ?
C4 C3 C2 117.5(5) . . ?
F2 C4 C5 119.2(5) . . ?
F2 C4 C3 119.1(5) . . ?
C5 C4 C3 121.7(5) . . ?
C6 C5 F3 120.8(5) . . ?
C6 C5 C4 121.5(5) . . ?
F3 C5 C4 117.6(5) . . ?
F4 C6 C5 119.7(5) . . ?
F4 C6 C7 121.8(5) . . ?
C5 C6 C7 118.6(5) . . ?
C6 C7 N2 129.5(5) . . ?
C6 C7 C2 120.4(5) . . ?
N2 C7 C2 110.1(4) . . ?
N3 C8 C9 122.4(5) . . ?
N3 C8 C1 114.4(4) . . ?
C9 C8 C1 123.1(5) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 122.0 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 N3 122.4(5) . . ?
C11 C12 H12 118.4 . . ?
N3 C12 H12 119.2 . . ?
N5 C13 N4 116.7(4) . . ?
N5 C13 C20 126.2(5) . . ?
N4 C13 C20 117.0(4) . . ?
N4 C14 C15 132.6(5) . . ?
N4 C14 C19 107.3(4) . . ?
C15 C14 C19 119.7(5) . . ?
F5 C15 C16 119.8(5) . . ?
F5 C15 C14 121.2(5) . . ?
C16 C15 C14 119.0(5) . . ?
F6 C16 C15 121.4(5) . . ?
F6 C16 C17 118.0(5) . . ?
C15 C16 C17 120.6(5) . . ?
C18 C17 F7 120.2(5) . . ?
C18 C17 C16 121.7(5) . . ?
F7 C17 C16 118.1(5) . . ?
F8 C18 C17 120.0(5) . . ?
F8 C18 C19 120.5(5) . . ?
C17 C18 C19 119.3(5) . . ?
N5 C19 C18 131.2(5) . . ?
N5 C19 C14 109.4(4) . . ?
C18 C19 C14 119.4(5) . . ?
N6 C20 C21 122.7(5) . . ?
N6 C20 C13 113.8(4) . . ?
C21 C20 C13 123.5(4) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 122.1 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 121.5 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N6 C24 C23 123.2(5) . . ?
N6 C24 H24 119.3 . . ?
C23 C24 H24 117.6 . . ?
N7 C25 N8 116.6(5) . . ?
N7 C25 C32 124.3(4) . . ?
N8 C25 C32 119.1(4) . . ?
N7 C26 C27 130.2(5) . . ?
N7 C26 C31 109.9(4) . . ?
C27 C26 C31 119.9(5) . . ?
C28 C27 F9 120.8(5) . . ?
C28 C27 C26 119.3(5) . . ?
F9 C27 C26 119.9(5) . . ?
C27 C28 F10 121.4(5) . . ?
C27 C28 C29 121.3(5) . . ?
F10 C28 C29 117.2(5) . . ?
F11 C29 C30 120.2(5) . . ?
F11 C29 C28 118.6(5) . . ?
C30 C29 C28 121.2(5) . . ?
F12 C30 C29 118.9(5) . . ?
F12 C30 C31 122.5(4) . . ?
C29 C30 C31 118.5(5) . . ?
N8 C31 C30 133.0(4) . . ?
N8 C31 C26 107.2(4) . . ?
C30 C31 C26 119.6(4) . . ?
N9 C32 C33 123.1(5) . . ?
N9 C32 C25 114.1(4) . . ?
C33 C32 C25 122.7(5) . . ?
C34 C33 C32 117.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 123.0 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.4 . . ?
N9 C36 C35 121.9(5) . . ?
N9 C36 H36 119.2 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C42 118.7(14) . . ?
C38 C37 C43 129.4(14) . . ?
C42 C37 C43 111.7(14) . . ?
C37 C38 C39 122.6(14) . . ?
C37 C38 H38 117.0 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 116.7(15) . . ?
C40 C39 H39 122.3 . . ?
C38 C39 H39 121.1 . . ?
C39 C40 C41 124.0(15) . . ?
C39 C40 H40 122.0 . . ?
C41 C40 H40 114.0 . . ?
C42 C41 C40 120.7(13) . . ?
C42 C41 H41 115.6 . . ?
C40 C41 H41 123.6 . . ?
C41 C42 C37 116.9(14) . . ?
C41 C42 H42 122.1 . . ?
C37 C42 H42 121.0 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Zr1 N1 2.191(4) . ?
Zr1 N4 2.230(4) . ?
Zr1 N8 2.237(4) . ?
Zr1 N3 2.363(4) . ?
Zr1 N9 2.363(4) . ?
Zr1 Cl1 2.4113(16) . ?
Zr1 N6 2.434(4) . ?
F1 C3 1.336(6) . ?
F2 C4 1.347(6) . ?
F3 C5 1.363(6) . ?
F4 C6 1.350(6) . ?
F5 C15 1.343(6) . ?
F6 C16 1.342(6) . ?
F7 C17 1.365(6) . ?
F8 C18 1.347(6) . ?
F9 C27 1.347(6) . ?
F10 C28 1.350(6) . ?
F11 C29 1.341(6) . ?
F12 C30 1.355(5) . ?
N1 C1 1.374(6) . ?
N1 C2 1.392(6) . ?
N2 C1 1.321(6) . ?
N2 C7 1.399(6) . ?
N3 C8 1.347(6) . ?
N3 C12 1.362(6) . ?
N4 C13 1.372(6) . ?
N4 C14 1.374(6) . ?
N5 C13 1.320(6) . ?
N5 C19 1.382(6) . ?
N6 C24 1.347(6) . ?
N6 C20 1.360(6) . ?
N7 C25 1.326(6) . ?
N7 C26 1.387(7) . ?
N8 C25 1.359(6) . ?
N8 C31 1.385(6) . ?
N9 C32 1.342(6) . ?
N9 C36 1.352(6) . ?
C1 C8 1.443(6) . ?
C2 C7 1.399(6) . ?
C2 C3 1.402(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.373(8) . ?
C5 C6 1.363(7) . ?
C6 C7 1.385(7) . ?
C8 C9 1.355(7) . ?
C9 C10 1.392(8) . ?
C9 H9 0.9600 . ?
C10 C11 1.362(8) . ?
C10 H10 0.9601 . ?
C11 C12 1.356(7) . ?
C11 H11 0.9601 . ?
C12 H12 0.9600 . ?
C13 C20 1.464(7) . ?
C14 C15 1.387(7) . ?
C14 C19 1.424(7) . ?
C15 C16 1.366(7) . ?
C16 C17 1.390(7) . ?
C17 C18 1.351(8) . ?
C18 C19 1.384(7) . ?
C20 C21 1.384(7) . ?
C21 C22 1.368(8) . ?
C21 H21 0.9599 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9600 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9601 . ?
C24 H24 0.9602 . ?
C25 C32 1.456(7) . ?
C26 C27 1.393(7) . ?
C26 C31 1.404(7) . ?
C27 C28 1.345(8) . ?
C28 C29 1.380(7) . ?
C29 C30 1.370(7) . ?
C30 C31 1.395(7) . ?
C32 C33 1.399(7) . ?
C33 C34 1.384(8) . ?
C33 H33 0.9600 . ?
C34 C35 1.367(8) . ?
C34 H34 0.9601 . ?
C35 C36 1.373(7) . ?
C35 H35 0.9601 . ?
C36 H36 0.9600 . ?
C37 C38 1.353(15) . ?
C37 C42 1.453(15) . ?
C37 C43 1.475(15) . ?
C38 C39 1.461(15) . ?
C38 H38 0.9600 . ?
C39 C40 1.270(14) . ?
C39 H39 0.9600 . ?
C40 C41 1.427(15) . ?
C40 H40 0.9600 . ?
C41 C42 1.374(15) . ?
C41 H41 0.9602 . ?
C42 H42 0.9601 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
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 Zr1 N1 C1 -42.8(5) . . . . ?
N8 Zr1 N1 C1 121.8(4) . . . . ?
N3 Zr1 N1 C1 6.3(4) . . . . ?
N9 Zr1 N1 C1 175.6(3) . . . . ?
Cl1 Zr1 N1 C1 -118.0(4) . . . . ?
N6 Zr1 N1 C1 64.1(4) . . . . ?
N4 Zr1 N1 C2 131.1(4) . . . . ?
N8 Zr1 N1 C2 -64.3(5) . . . . ?
N3 Zr1 N1 C2 -179.7(5) . . . . ?
N9 Zr1 N1 C2 -10.5(5) . . . . ?
Cl1 Zr1 N1 C2 55.9(5) . . . . ?
N6 Zr1 N1 C2 -122.0(4) . . . . ?
N1 Zr1 N3 C8 -6.0(3) . . . . ?
N4 Zr1 N3 C8 140.3(4) . . . . ?
N8 Zr1 N3 C8 -76.3(4) . . . . ?
N9 Zr1 N3 C8 -163.1(4) . . . . ?
Cl1 Zr1 N3 C8 62.2(4) . . . . ?
N6 Zr1 N3 C8 -150.5(4) . . . . ?
N1 Zr1 N3 C12 178.2(4) . . . . ?
N4 Zr1 N3 C12 -35.5(4) . . . . ?
N8 Zr1 N3 C12 107.8(4) . . . . ?
N9 Zr1 N3 C12 21.0(7) . . . . ?
Cl1 Zr1 N3 C12 -113.7(4) . . . . ?
N6 Zr1 N3 C12 33.7(4) . . . . ?
N1 Zr1 N4 C13 157.2(3) . . . . ?
N8 Zr1 N4 C13 3.5(5) . . . . ?
N3 Zr1 N4 C13 110.8(4) . . . . ?
N9 Zr1 N4 C13 -51.2(4) . . . . ?
Cl1 Zr1 N4 C13 -129.1(4) . . . . ?
N6 Zr1 N4 C13 21.8(3) . . . . ?
N1 Zr1 N4 C14 -39.1(6) . . . . ?
N8 Zr1 N4 C14 167.2(4) . . . . ?
N3 Zr1 N4 C14 -85.5(5) . . . . ?
N9 Zr1 N4 C14 112.4(5) . . . . ?
Cl1 Zr1 N4 C14 34.6(5) . . . . ?
N6 Zr1 N4 C14 -174.5(5) . . . . ?
N1 Zr1 N6 C24 42.1(5) . . . . ?
N4 Zr1 N6 C24 174.5(4) . . . . ?
N8 Zr1 N6 C24 -16.4(4) . . . . ?
N3 Zr1 N6 C24 95.0(4) . . . . ?
N9 Zr1 N6 C24 -89.9(4) . . . . ?
Cl1 Zr1 N6 C24 -134.5(4) . . . . ?
N1 Zr1 N6 C20 -155.1(3) . . . . ?
N4 Zr1 N6 C20 -22.7(3) . . . . ?
N8 Zr1 N6 C20 146.4(3) . . . . ?
N3 Zr1 N6 C20 -102.2(3) . . . . ?
N9 Zr1 N6 C20 72.9(3) . . . . ?
Cl1 Zr1 N6 C20 28.3(4) . . . . ?
N1 Zr1 N8 C25 134.0(4) . . . . ?
N4 Zr1 N8 C25 -64.9(4) . . . . ?
N3 Zr1 N8 C25 -162.0(3) . . . . ?
N9 Zr1 N8 C25 -5.0(3) . . . . ?
Cl1 Zr1 N8 C25 59.2(4) . . . . ?
N6 Zr1 N8 C25 -82.4(4) . . . . ?
N1 Zr1 N8 C31 -39.5(5) . . . . ?
N4 Zr1 N8 C31 121.6(5) . . . . ?
N3 Zr1 N8 C31 24.5(5) . . . . ?
N9 Zr1 N8 C31 -178.5(5) . . . . ?
Cl1 Zr1 N8 C31 -114.3(5) . . . . ?
N6 Zr1 N8 C31 104.1(5) . . . . ?
N1 Zr1 N9 C32 -52.9(4) . . . . ?
N4 Zr1 N9 C32 153.6(4) . . . . ?
N8 Zr1 N9 C32 4.3(3) . . . . ?
N3 Zr1 N9 C32 98.8(5) . . . . ?
Cl1 Zr1 N9 C32 -121.0(3) . . . . ?
N6 Zr1 N9 C32 85.6(4) . . . . ?
N1 Zr1 N9 C36 123.1(4) . . . . ?
N4 Zr1 N9 C36 -30.4(4) . . . . ?
N8 Zr1 N9 C36 -179.7(4) . . . . ?
N3 Zr1 N9 C36 -85.2(6) . . . . ?
Cl1 Zr1 N9 C36 54.9(4) . . . . ?
N6 Zr1 N9 C36 -98.4(4) . . . . ?
C7 N2 C1 N1 0.1(6) . . . . ?
C7 N2 C1 C8 -178.2(5) . . . . ?
C2 N1 C1 N2 -0.3(6) . . . . ?
Zr1 N1 C1 N2 175.3(4) . . . . ?
C2 N1 C1 C8 178.2(4) . . . . ?
Zr1 N1 C1 C8 -6.2(6) . . . . ?
C1 N1 C2 C7 0.4(5) . . . . ?
Zr1 N1 C2 C7 -174.3(4) . . . . ?
C1 N1 C2 C3 179.6(6) . . . . ?
Zr1 N1 C2 C3 4.9(9) . . . . ?
N1 C2 C3 F1 3.0(9) . . . . ?
C7 C2 C3 F1 -177.8(5) . . . . ?
N1 C2 C3 C4 -177.2(6) . . . . ?
C7 C2 C3 C4 2.0(8) . . . . ?
F1 C3 C4 F2 -1.1(9) . . . . ?
C2 C3 C4 F2 179.1(5) . . . . ?
F1 C3 C4 C5 178.3(6) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
F2 C4 C5 C6 179.6(6) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
F2 C4 C5 F3 -1.8(9) . . . . ?
C3 C4 C5 F3 178.9(6) . . . . ?
F3 C5 C6 F4 0.9(9) . . . . ?
C4 C5 C6 F4 179.5(6) . . . . ?
F3 C5 C6 C7 -178.0(5) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
F4 C6 C7 N2 -0.8(10) . . . . ?
C5 C6 C7 N2 178.0(5) . . . . ?
F4 C6 C7 C2 -178.9(5) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C1 N2 C7 C6 -178.1(6) . . . . ?
C1 N2 C7 C2 0.2(6) . . . . ?
N1 C2 C7 C6 178.1(5) . . . . ?
C3 C2 C7 C6 -1.2(8) . . . . ?
N1 C2 C7 N2 -0.4(6) . . . . ?
C3 C2 C7 N2 -179.7(5) . . . . ?
C12 N3 C8 C9 -0.9(8) . . . . ?
Zr1 N3 C8 C9 -177.1(4) . . . . ?
C12 N3 C8 C1 -178.8(4) . . . . ?
Zr1 N3 C8 C1 5.0(6) . . . . ?
N2 C1 C8 N3 178.7(5) . . . . ?
N1 C1 C8 N3 0.4(7) . . . . ?
N2 C1 C8 C9 0.7(9) . . . . ?
N1 C1 C8 C9 -177.6(5) . . . . ?
N3 C8 C9 C10 -0.2(9) . . . . ?
C1 C8 C9 C10 177.5(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C10 C11 C12 N3 0.2(10) . . . . ?
C8 N3 C12 C11 0.9(8) . . . . ?
Zr1 N3 C12 C11 176.8(4) . . . . ?
C19 N5 C13 N4 3.8(6) . . . . ?
C19 N5 C13 C20 -172.0(5) . . . . ?
C14 N4 C13 N5 -4.1(6) . . . . ?
Zr1 N4 C13 N5 164.3(3) . . . . ?
C14 N4 C13 C20 172.0(4) . . . . ?
Zr1 N4 C13 C20 -19.6(6) . . . . ?
C13 N4 C14 C15 -170.5(6) . . . . ?
Zr1 N4 C14 C15 24.1(9) . . . . ?
C13 N4 C14 C19 2.5(5) . . . . ?
Zr1 N4 C14 C19 -162.9(4) . . . . ?
N4 C14 C15 F5 0.7(9) . . . . ?
C19 C14 C15 F5 -171.7(5) . . . . ?
N4 C14 C15 C16 178.4(5) . . . . ?
C19 C14 C15 C16 6.0(8) . . . . ?
F5 C15 C16 F6 -2.5(8) . . . . ?
C14 C15 C16 F6 179.7(5) . . . . ?
F5 C15 C16 C17 175.4(5) . . . . ?
C14 C15 C16 C17 -2.4(8) . . . . ?
F6 C16 C17 C18 177.0(5) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
F6 C16 C17 F7 -1.1(8) . . . . ?
C15 C16 C17 F7 -179.0(5) . . . . ?
F7 C17 C18 F8 2.2(9) . . . . ?
C16 C17 C18 F8 -175.9(5) . . . . ?
F7 C17 C18 C19 178.5(5) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C13 N5 C19 C18 178.4(6) . . . . ?
C13 N5 C19 C14 -1.8(6) . . . . ?
F8 C18 C19 N5 -0.6(10) . . . . ?
C17 C18 C19 N5 -176.9(6) . . . . ?
F8 C18 C19 C14 179.6(5) . . . . ?
C17 C18 C19 C14 3.3(8) . . . . ?
N4 C14 C19 N5 -0.5(6) . . . . ?
C15 C14 C19 N5 173.6(5) . . . . ?
N4 C14 C19 C18 179.3(5) . . . . ?
C15 C14 C19 C18 -6.6(8) . . . . ?
C24 N6 C20 C21 5.1(7) . . . . ?
Zr1 N6 C20 C21 -159.7(4) . . . . ?
C24 N6 C20 C13 -174.5(4) . . . . ?
Zr1 N6 C20 C13 20.8(5) . . . . ?
N5 C13 C20 N6 173.2(5) . . . . ?
N4 C13 C20 N6 -2.6(6) . . . . ?
N5 C13 C20 C21 -6.4(8) . . . . ?
N4 C13 C20 C21 177.9(5) . . . . ?
N6 C20 C21 C22 -3.2(8) . . . . ?
C13 C20 C21 C22 176.2(5) . . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C21 C22 C23 C24 4.6(9) . . . . ?
C20 N6 C24 C23 -2.1(8) . . . . ?
Zr1 N6 C24 C23 160.4(4) . . . . ?
C22 C23 C24 N6 -2.7(9) . . . . ?
C26 N7 C25 N8 -2.4(6) . . . . ?
C26 N7 C25 C32 178.9(5) . . . . ?
C31 N8 C25 N7 2.4(6) . . . . ?
Zr1 N8 C25 N7 -173.2(3) . . . . ?
C31 N8 C25 C32 -178.9(4) . . . . ?
Zr1 N8 C25 C32 5.6(6) . . . . ?
C25 N7 C26 C27 -179.1(6) . . . . ?
C25 N7 C26 C31 1.4(6) . . . . ?
N7 C26 C27 C28 178.6(6) . . . . ?
C31 C26 C27 C28 -2.1(9) . . . . ?
N7 C26 C27 F9 -0.8(10) . . . . ?
C31 C26 C27 F9 178.6(5) . . . . ?
F9 C27 C28 F10 -0.3(10) . . . . ?
C26 C27 C28 F10 -179.7(5) . . . . ?
F9 C27 C28 C29 179.0(5) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 F11 -179.6(6) . . . . ?
F10 C28 C29 F11 -0.2(8) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
F10 C28 C29 C30 179.5(5) . . . . ?
F11 C29 C30 F12 3.7(8) . . . . ?
C28 C29 C30 F12 -176.0(5) . . . . ?
F11 C29 C30 C31 -177.8(5) . . . . ?
C28 C29 C30 C31 2.5(9) . . . . ?
C25 N8 C31 C30 173.7(6) . . . . ?
Zr1 N8 C31 C30 -12.2(9) . . . . ?
C25 N8 C31 C26 -1.2(5) . . . . ?
Zr1 N8 C31 C26 172.9(4) . . . . ?
F12 C30 C31 N8 -0.8(10) . . . . ?
C29 C30 C31 N8 -179.2(5) . . . . ?
F12 C30 C31 C26 173.6(5) . . . . ?
C29 C30 C31 C26 -4.8(8) . . . . ?
N7 C26 C31 N8 -0.1(6) . . . . ?
C27 C26 C31 N8 -179.6(5) . . . . ?
N7 C26 C31 C30 -175.8(5) . . . . ?
C27 C26 C31 C30 4.7(8) . . . . ?
C36 N9 C32 C33 0.5(7) . . . . ?
Zr1 N9 C32 C33 176.8(4) . . . . ?
C36 N9 C32 C25 -179.2(5) . . . . ?
Zr1 N9 C32 C25 -3.0(5) . . . . ?
N7 C25 C32 N9 177.1(5) . . . . ?
N8 C25 C32 N9 -1.5(7) . . . . ?
N7 C25 C32 C33 -2.6(8) . . . . ?
N8 C25 C32 C33 178.7(5) . . . . ?
N9 C32 C33 C34 0.7(8) . . . . ?
C25 C32 C33 C34 -179.6(5) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C32 N9 C36 C35 -0.7(8) . . . . ?
Zr1 N9 C36 C35 -176.6(4) . . . . ?
C34 C35 C36 N9 -0.4(9) . . . . ?
C42 C37 C38 C39 6.6(17) . . . . ?
C43 C37 C38 C39 -179.0(10) . . . . ?
C37 C38 C39 C40 -3.9(17) . . . . ?
C38 C39 C40 C41 -2.0(17) . . . . ?
C39 C40 C41 C42 4.9(18) . . . . ?
C40 C41 C42 C37 -2.0(16) . . . . ?
C38 C37 C42 C41 -3.5(16) . . . . ?
C43 C37 C42 C41 -178.8(10) . . . . ?
