#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:00:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179462 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335904.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_4335904
loop_
_publ_author_name
'Solveig A. Scholl'
'Gudrun T. Plundrich'
'Hubert Wadepohl'
'Lutz H. Gade'
_publ_section_title
;
 Zirconium Complexes Supported by an N-Perfluoro-Arylated Diamidopyridyl
 Ligand: Synthesis of Hydrazinediido Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10158
_journal_page_last               10166
_journal_paper_doi               10.1021/ic401603y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C25 H23 Cl F9 N5 Zr'
_chemical_formula_weight         691.15
_chemical_properties_physical    air-sensitive
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ss28
_audit_creation_date
;
'Fri Dec 02 10:45:59 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_audit_update_record             'Fri Dec  2 12:30:22 CET 2011'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.9131(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.33527(4)
_cell_length_b                   18.16024(9)
_cell_length_c                   9.30851(5)
_cell_measurement_reflns_used    50898
_cell_measurement_temperature    114.95(18)
_cell_measurement_theta_max      27.9499
_cell_measurement_theta_min      3.2373
_cell_volume                     1316.211(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_diffrn_ambient_temperature      114.95(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
  1 omega  -12.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334   77.0000 -150.0000 98

  2 omega  -46.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000   90.0000 92

  3 omega    8.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334   57.0000  120.0000 74

  4 omega  -42.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000  -30.0000 88

  5 omega  -13.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334   77.0000    0.0000 99

  6 omega  -45.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000 -120.0000 91

  7 omega  -67.00  -37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803  -57.0000  -90.0000 30

  8 omega  -48.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803   80.0000  151.0000 71

  9 omega  -54.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000  120.0000 100

 10 omega   -6.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334   57.0000   30.0000 91

 11 omega  -53.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -57.0000  -90.0000 90

 12 omega  -53.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -57.0000 -180.0000 90

 13 omega  -89.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803  -38.0000   90.0000 98

 14 omega  -48.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803   80.0000  -22.0000 72

 15 omega   -6.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334   57.0000  -60.0000 91

 16 omega  -53.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -57.0000    0.0000 90

 17 omega  -54.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000 -120.0000 100

 18 omega  -54.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334  -77.0000  -60.0000 100

 19 omega  -48.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803   80.0000  151.0000 72

 20 omega  -85.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803  -57.0000   30.0000 90

 21 omega  -57.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334    0.0000  240.0000 146

 22 omega  -57.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334    0.0000    0.0000 146

 23 omega  -57.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7334    0.0000  120.0000 146

 24 omega  -89.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803    0.0000  240.0000 146

 25 omega  -89.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803    0.0000  120.0000 146

 26 omega  -89.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2803    0.0000    0.0000 146

 27 phi      0.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
  15.7334   15.7334  -20.0000     -     120

 28 phi      0.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
  15.7334   15.7334   20.0000     -     120

 29 phi      0.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
  15.7334   15.7334  -40.0000     -     66

 30 phi      0.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
  40.0000   15.7334    0.0000     -     120

;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and π scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      0.0379917000
_diffrn_orient_matrix_UB_12      0.0015875000
_diffrn_orient_matrix_UB_13      0.0813291000
_diffrn_orient_matrix_UB_21      -0.0760406000
_diffrn_orient_matrix_UB_22      -0.0147550000
_diffrn_orient_matrix_UB_23      0.0062188000
_diffrn_orient_matrix_UB_31      0.0327441000
_diffrn_orient_matrix_UB_32      -0.0361273000
_diffrn_orient_matrix_UB_33      0.0010301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            76245
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         27.9499
_diffrn_reflns_theta_min         3.2373
_diffrn_source                   'Agilent SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       box
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.2157
_exptl_crystal_size_mid          0.1459
_exptl_crystal_size_min          0.1087
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0189
_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)+(0.0230P)²+0.8488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                3028
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401603y_si_002_3.cif
_cod_data_source_block           ga_ss28
_cod_original_cell_volume        1316.210(11)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4335904
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1385
_audit_block_usercomment         'sos482_2 block colourless'
_cell_oxdiff_length_a            8.33501(17)
_cell_oxdiff_length_b            18.1609(3)
_cell_oxdiff_length_c            9.30762(18)
_cell_oxdiff_angle_alpha         90.0067(14)
_cell_oxdiff_angle_beta          110.8991(18)
_cell_oxdiff_angle_gamma         89.9875(14)
_cell_oxdiff_volume              1316.21(4)
_cell_oxdiff_measurement_reflns_used 50898
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_theta     25.07
_reflns_odcompleteness_iscentric 1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.94397(2) 0.2500 0.760410(18) 0.01193(6) Uani 1 2 d S . .
Cl Cl 0.62984(5) 0.2500 0.62568(5) 0.01808(9) Uani 1 2 d S . .
F1 F 0.72483(12) -0.01010(5) 0.52569(10) 0.0320(2) Uani 1 1 d . . .
F2 F 0.58362(12) -0.09015(5) 0.68907(11) 0.0329(2) Uani 1 1 d . . .
F3 F 0.62036(11) -0.04864(5) 0.98005(11) 0.0312(2) Uani 1 1 d . . .
F4 F 0.77933(11) 0.07485(5) 1.10179(10) 0.02793(19) Uani 1 1 d . . .
F5 F 1.06634(14) 0.2500 0.61407(12) 0.0182(2) Uani 1 2 d S . .
N1 N 0.93287(13) 0.16905(6) 0.92542(12) 0.0140(2) Uani 1 1 d . . .
N3 N 1.23273(19) 0.2500 0.93298(17) 0.0143(3) Uani 1 2 d S . .
N4 N 0.91183(14) 0.12493(6) 0.64622(12) 0.0174(2) Uani 1 1 d . . .
C1 C 1.00656(15) 0.18038(7) 1.09202(14) 0.0142(2) Uani 1 1 d . . .
H1A H 1.0775 0.1370 1.1394 0.017 Uiso 1 1 calc R . .
H1B H 0.9117 0.1830 1.1323 0.017 Uiso 1 1 calc R . .
C2 C 1.1179(2) 0.2500 1.14313(19) 0.0130(3) Uani 1 2 d S . .
C4 C 1.1796(2) 0.2500 1.32015(19) 0.0165(3) Uani 1 2 d S . .
H4A H 1.0801 0.2528 1.3526 0.025 Uiso 0.50 1 calc PR A -1
H4B H 1.2543 0.2926 1.3605 0.025 Uiso 0.50 1 calc PR A -1
H4C H 1.2435 0.2046 1.3600 0.025 Uiso 0.50 1 calc PR A -1
C5 C 1.2689(2) 0.2500 1.08751(19) 0.0126(3) Uani 1 2 d S . .
C6 C 1.4384(2) 0.2500 1.1893(2) 0.0162(3) Uani 1 2 d S . .
H6 H 1.4626 0.2500 1.2970 0.019 Uiso 1 2 calc SR . .
C7 C 1.5718(2) 0.2500 1.1337(2) 0.0210(4) Uani 1 2 d S . .
H7 H 1.6876 0.2500 1.2029 0.025 Uiso 1 2 calc SR . .
C8 C 1.5352(2) 0.2500 0.9768(2) 0.0220(4) Uani 1 2 d S . .
H8 H 1.6247 0.2500 0.9360 0.026 Uiso 1 2 calc SR . .
C9 C 1.3650(2) 0.2500 0.8810(2) 0.0190(4) Uani 1 2 d S . .
H9 H 1.3394 0.2500 0.7730 0.023 Uiso 1 2 calc SR . .
C10 C 0.84542(16) 0.10364(7) 0.87572(15) 0.0160(2) Uani 1 1 d . . .
C11 C 0.82458(16) 0.08018(7) 0.72442(15) 0.0176(3) Uani 1 1 d . . .
C12 C 0.73887(18) 0.01538(8) 0.66589(16) 0.0222(3) Uani 1 1 d . . .
C13 C 0.66755(18) -0.02759(8) 0.74957(18) 0.0242(3) Uani 1 1 d . . .
C14 C 0.68691(17) -0.00665(8) 0.89632(17) 0.0229(3) Uani 1 1 d . . .
C15 C 0.77344(17) 0.05773(8) 0.95811(15) 0.0201(3) Uani 1 1 d . . .
C16 C 1.08909(18) 0.09465(8) 0.68330(17) 0.0248(3) Uani 1 1 d . . .
H16A H 1.1506 0.1241 0.6313 0.037 Uiso 1 1 calc R . .
H16B H 1.0818 0.0435 0.6482 0.037 Uiso 1 1 calc R . .
H16C H 1.1509 0.0966 0.7947 0.037 Uiso 1 1 calc R . .
C17 C 0.82534(19) 0.12894(8) 0.47579(15) 0.0248(3) Uani 1 1 d . . .
H17A H 0.7020 0.1371 0.4501 0.037 Uiso 1 1 calc R . .
H17B H 0.8432 0.0826 0.4296 0.037 Uiso 1 1 calc R . .
H17C H 0.8740 0.1697 0.4357 0.037 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
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -2 13 0.0398 -0.9761 -1.9709 12.9786 1.0153 0.1840 0.0526
1 2 -13 0.0688 0.9761 1.9709 -12.9786 -1.0153 -0.1840 -0.0526
9 -17 -4 0.0730 8.9888 -16.9815 -4.0016 -0.0109 -0.4578 0.9037
-9 17 4 0.0730 -8.9888 16.9815 4.0016 0.0109 0.4578 -0.9037
6 18 4 0.0699 6.0048 17.9958 3.9735 0.5799 -0.6974 -0.4494
-6 -18 -4 0.0699 -6.0048 -17.9958 -3.9735 -0.5799 0.6974 0.4494
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
F5 Zr N1 131.13(3) . 4_565
F5 Zr N1 131.13(3) . .
N1 Zr N1 86.18(6) 4_565 .
F5 Zr N3 79.49(5) . .
N1 Zr N3 78.94(4) 4_565 .
N1 Zr N3 78.94(4) . .
F5 Zr Cl 111.45(3) . .
N1 Zr Cl 93.13(3) 4_565 .
N1 Zr Cl 93.13(3) . .
N3 Zr Cl 169.06(4) . .
F5 Zr N4 72.99(3) . 4_565
N1 Zr N4 69.81(4) 4_565 4_565
N1 Zr N4 154.90(4) . 4_565
N3 Zr N4 102.63(3) . 4_565
Cl Zr N4 81.34(3) . 4_565
F5 Zr N4 72.99(3) . .
N1 Zr N4 154.89(4) 4_565 .
N1 Zr N4 69.81(4) . .
N3 Zr N4 102.63(3) . .
Cl Zr N4 81.34(3) . .
N4 Zr N4 132.51(5) 4_565 .
C10 N1 C1 116.50(10) . .
C10 N1 Zr 119.96(8) . .
C1 N1 Zr 123.46(8) . .
C9 N3 C5 118.51(15) . .
C9 N3 Zr 121.17(12) . .
C5 N3 Zr 120.32(11) . .
C11 N4 C17 115.04(11) . .
C11 N4 C16 108.02(10) . .
C17 N4 C16 109.01(11) . .
C11 N4 Zr 107.17(8) . .
C17 N4 Zr 110.38(8) . .
C16 N4 Zr 106.90(8) . .
N1 C1 C2 114.91(11) . .
N1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
N1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C5 C2 C1 112.04(9) . 4_565
C5 C2 C1 112.04(9) . .
C1 C2 C1 110.39(14) 4_565 .
C5 C2 C4 111.28(14) . .
C1 C2 C4 105.34(9) 4_565 .
C1 C2 C4 105.34(9) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
N3 C5 C6 120.47(16) . .
N3 C5 C2 117.51(15) . .
C6 C5 C2 122.02(15) . .
C7 C6 C5 120.10(17) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 C6 119.48(17) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C9 C8 C7 118.12(17) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
N3 C9 C8 123.33(17) . .
N3 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
N1 C10 C15 127.14(12) . .
N1 C10 C11 116.87(11) . .
C15 C10 C11 115.99(12) . .
C12 C11 C10 120.56(12) . .
C12 C11 N4 124.11(12) . .
C10 C11 N4 115.09(11) . .
F1 C12 C13 116.50(12) . .
F1 C12 C11 121.79(13) . .
C13 C12 C11 121.69(13) . .
F2 C13 C14 120.61(13) . .
F2 C13 C12 120.36(14) . .
C14 C13 C12 119.01(13) . .
F3 C14 C13 119.64(13) . .
F3 C14 C15 119.95(13) . .
C13 C14 C15 120.41(13) . .
F4 C15 C14 115.63(12) . .
F4 C15 C10 122.02(12) . .
C14 C15 C10 122.32(13) . .
N4 C16 H16A 109.5 . .
N4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr F5 1.9718(10) .
Zr N1 2.1518(10) 4_565
Zr N1 2.1518(10) .
Zr N3 2.3692(15) .
Zr Cl 2.4667(4) .
Zr N4 2.4813(11) 4_565
Zr N4 2.4813(11) .
F1 C12 1.3498(16) .
F2 C13 1.3475(16) .
F3 C14 1.3436(16) .
F4 C15 1.3568(16) .
N1 C10 1.3841(16) .
N1 C1 1.4645(15) .
N3 C9 1.353(2) .
N3 C5 1.360(2) .
N4 C11 1.4483(17) .
N4 C17 1.4917(16) .
N4 C16 1.4969(17) .
C1 C2 1.5399(15) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C5 1.522(2) .
C2 C1 1.5398(15) 4_565
C2 C4 1.541(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.393(2) .
C6 C7 1.383(3) .
C6 H6 0.9500 .
C7 C8 1.381(3) .
C7 H7 0.9500 .
C8 C9 1.380(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.4042(18) .
C10 C11 1.4214(18) .
C11 C12 1.3835(19) .
C12 C13 1.378(2) .
C13 C14 1.371(2) .
C14 C15 1.3863(19) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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
F5 Zr N1 C10 -70.40(10) . .
N1 Zr N1 C10 144.81(8) 4_565 .
N3 Zr N1 C10 -135.73(9) . .
Cl Zr N1 C10 51.88(9) . .
N4 Zr N1 C10 128.08(10) 4_565 .
N4 Zr N1 C10 -27.71(9) . .
F5 Zr N1 C1 112.86(9) . .
N1 Zr N1 C1 -31.93(11) 4_565 .
N3 Zr N1 C1 47.54(9) . .
Cl Zr N1 C1 -124.86(9) . .
N4 Zr N1 C1 -48.66(14) 4_565 .
N4 Zr N1 C1 155.55(10) . .
F5 Zr N3 C9 0.0 . .
N1 Zr N3 C9 -135.89(3) 4_565 .
N1 Zr N3 C9 135.88(3) . .
Cl Zr N3 C9 180.000(1) . .
N4 Zr N3 C9 -69.73(3) 4_565 .
N4 Zr N3 C9 69.73(3) . .
F5 Zr N3 C5 180.0 . .
N1 Zr N3 C5 44.11(3) 4_565 .
N1 Zr N3 C5 -44.12(3) . .
Cl Zr N3 C5 0.000(1) . .
N4 Zr N3 C5 110.27(3) 4_565 .
N4 Zr N3 C5 -110.27(3) . .
F5 Zr N4 C11 174.91(8) . .
N1 Zr N4 C11 9.37(13) 4_565 .
N1 Zr N4 C11 27.20(7) . .
N3 Zr N4 C11 100.23(8) . .
Cl Zr N4 C11 -69.40(7) . .
N4 Zr N4 C11 -139.15(7) 4_565 .
F5 Zr N4 C17 -59.12(9) . .
N1 Zr N4 C17 135.34(10) 4_565 .
N1 Zr N4 C17 153.16(9) . .
N3 Zr N4 C17 -133.81(9) . .
Cl Zr N4 C17 56.56(8) . .
N4 Zr N4 C17 -13.19(13) 4_565 .
F5 Zr N4 C16 59.30(8) . .
N1 Zr N4 C16 -106.24(11) 4_565 .
N1 Zr N4 C16 -88.41(9) . .
N3 Zr N4 C16 -15.39(9) . .
Cl Zr N4 C16 174.99(8) . .
N4 Zr N4 C16 105.24(9) 4_565 .
C10 N1 C1 C2 174.17(11) . .
Zr N1 C1 C2 -8.99(14) . .
N1 C1 C2 C5 -58.99(15) . .
N1 C1 C2 C1 66.62(16) . 4_565
N1 C1 C2 C4 179.87(11) . .
C9 N3 C5 C6 0.000(1) . .
Zr N3 C5 C6 180.0 . .
C9 N3 C5 C2 180.0 . .
Zr N3 C5 C2 0.000(1) . .
C1 C2 C5 N3 -62.35(10) 4_565 .
C1 C2 C5 N3 62.35(10) . .
C4 C2 C5 N3 180.0 . .
C1 C2 C5 C6 117.65(10) 4_565 .
C1 C2 C5 C6 -117.65(10) . .
C4 C2 C5 C6 0.000(1) . .
N3 C5 C6 C7 0.000(1) . .
C2 C5 C6 C7 180.000(1) . .
C5 C6 C7 C8 0.000(1) . .
C6 C7 C8 C9 0.000(1) . .
C5 N3 C9 C8 0.000(1) . .
Zr N3 C9 C8 180.0 . .
C7 C8 C9 N3 0.000(1) . .
C1 N1 C10 C15 21.23(18) . .
Zr N1 C10 C15 -155.72(11) . .
C1 N1 C10 C11 -159.22(11) . .
Zr N1 C10 C11 23.82(14) . .
N1 C10 C11 C12 179.94(12) . .
C15 C10 C11 C12 -0.46(18) . .
N1 C10 C11 N4 5.32(16) . .
C15 C10 C11 N4 -175.09(11) . .
C17 N4 C11 C12 36.86(18) . .
C16 N4 C11 C12 -85.14(15) . .
Zr N4 C11 C12 159.99(11) . .
C17 N4 C11 C10 -148.73(12) . .
C16 N4 C11 C10 89.27(13) . .
Zr N4 C11 C10 -25.60(12) . .
C10 C11 C12 F1 -176.57(12) . .
N4 C11 C12 F1 -2.4(2) . .
C10 C11 C12 C13 1.6(2) . .
N4 C11 C12 C13 175.68(12) . .
F1 C12 C13 F2 -2.31(19) . .
C11 C12 C13 F2 179.48(12) . .
F1 C12 C13 C14 176.14(12) . .
C11 C12 C13 C14 -2.1(2) . .
F2 C13 C14 F3 -0.5(2) . .
C12 C13 C14 F3 -178.96(12) . .
F2 C13 C14 C15 179.97(12) . .
C12 C13 C14 C15 1.5(2) . .
F3 C14 C15 F4 -2.05(19) . .
C13 C14 C15 F4 177.46(12) . .
F3 C14 C15 C10 -179.99(12) . .
C13 C14 C15 C10 -0.5(2) . .
N1 C10 C15 F4 1.7(2) . .
C11 C10 C15 F4 -177.87(11) . .
N1 C10 C15 C14 179.48(12) . .
C11 C10 C15 C14 -0.06(19) . .
