#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:00:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179462 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335903.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_4335903
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            'C37 H23 D12 F9 I N5 Zr'
_chemical_formula_weight         950.89
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ss42
_audit_creation_date
;
'Tue Jun 12 16:44:13 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record             'Tue Jun 12 17:08:12 CEST 2012'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2941(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.33711(8)
_cell_length_b                   23.5742(2)
_cell_length_c                   9.73406(10)
_cell_measurement_reflns_used    48099
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      28.9724
_cell_measurement_theta_min      3.2817
_cell_volume                     1805.69(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110.00(10)
_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 0.971
_diffrn_measurement_details
;
  1 omega  -51.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -57.0000  150.0000 86

  2 omega   -2.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   57.0000  -60.0000 89

  3 omega   -3.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   57.0000   60.0000 90

  4 omega   -7.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   77.0000  150.0000 95

  5 omega  -14.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000    0.0000 75

  6 omega  -10.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000 -120.0000 72

  7 omega  -13.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   19.0000  -60.0000 67

  8 omega  -11.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000   90.0000 73

  9 omega  -12.00   47.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541   77.0000  -90.0000 59

 10 omega   35.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  178.0000  150.0000 61

 11 omega   35.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  178.0000    0.0000 61

 12 omega   -3.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   57.0000 -150.0000 91

 13 omega    6.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853 -132.0000 -166.0000 75

 14 omega  -13.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   77.0000   90.0000 102

 15 omega  -51.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -57.0000   60.0000 91

 16 omega  -20.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541  -99.0000  -60.0000 45

 17 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000 -180.0000 147

 18 omega   -3.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853   57.0000    0.0000 91

 19 omega  -20.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000  -30.0000 82

 20 omega  -20.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000  -60.0000 82

 21 omega  -20.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853  -99.0000   30.0000 82

 22 omega  -20.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541  -99.0000 -150.0000 45

 23 omega  -93.00   31.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541  -19.0000    0.0000 124

 24 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000 -120.0000 147

 25 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000  -90.0000 147

 26 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000  -60.0000 147

 27 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000  -30.0000 147

 28 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000    0.0000 147

 29 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000   30.0000 147

 30 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000 -150.0000 147

 31 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000   60.0000 147

 32 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000  120.0000 147

 33 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000  150.0000 147

 34 omega  -55.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3853    0.0000   90.0000 147

 35 omega  -92.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541    0.0000 -150.0000 147

 36 omega  -92.00  -67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541    0.0000 -120.0000 25

 37 omega  -92.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8541    0.0000 -180.0000 147

;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      -0.0714744000
_diffrn_orient_matrix_UB_12      -0.0041017000
_diffrn_orient_matrix_UB_13      0.0230464000
_diffrn_orient_matrix_UB_21      0.0242117000
_diffrn_orient_matrix_UB_22      0.0239754000
_diffrn_orient_matrix_UB_23      0.0462733000
_diffrn_orient_matrix_UB_31      -0.0492682000
_diffrn_orient_matrix_UB_32      0.0177133000
_diffrn_orient_matrix_UB_33      -0.0573528000
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            141732
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         28.9724
_diffrn_reflns_theta_min         3.2817
_diffrn_source                   'Agilent SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       irregular
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.1692
_exptl_crystal_size_mid          0.1177
_exptl_crystal_size_min          0.0738
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.076
_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   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0221
_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)+(0.0140P)²+1.5184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                4234
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401603y_si_002_2.cif
_cod_data_source_block           ga_ss42
_cod_original_cell_volume        1805.68(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4335903
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1518
_audit_block_usercomment         'SOS 597, irregular, yellow'
_cell_oxdiff_length_a            8.3385(2)
_cell_oxdiff_length_b            23.5727(4)
_cell_oxdiff_length_c            9.73282(18)
_cell_oxdiff_angle_alpha         89.9664(14)
_cell_oxdiff_angle_beta          109.2903(19)
_cell_oxdiff_angle_gamma         90.0300(16)
_cell_oxdiff_volume              1805.69(6)
_cell_oxdiff_measurement_reflns_used 48099
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_theta     26.32
_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
I I 0.536677(17) 0.2500 0.352018(15) 0.01614(4) Uani 1 2 d S . .
Zr Zr 0.17609(2) 0.2500 0.19091(2) 0.00923(5) Uani 1 2 d S . .
F1 F 0.37104(14) 0.45374(4) 0.40985(11) 0.0258(2) Uani 1 1 d . . .
F2 F 0.58573(14) 0.50174(4) 0.28991(12) 0.0301(3) Uani 1 1 d . . .
F3 F 0.61839(13) 0.45686(4) 0.04238(12) 0.0262(2) Uani 1 1 d . . .
F4 F 0.43496(13) 0.36972(4) -0.08974(10) 0.0217(2) Uani 1 1 d . . .
F6 F 0.04241(16) 0.2500 0.32467(13) 0.0143(3) Uani 1 2 d S . .
N1 N 0.20957(16) 0.31097(5) 0.04089(13) 0.0115(2) Uani 1 1 d . . .
N3 N -0.0957(2) 0.2500 0.01848(19) 0.0114(3) Uani 1 2 d S . .
N4 N 0.18907(17) 0.34937(6) 0.29112(14) 0.0138(3) Uani 1 1 d . . .
C1 C 0.14883(19) 0.30367(7) -0.11778(16) 0.0127(3) Uani 1 1 d . . .
H1A H 0.2482 0.3022 -0.1519 0.015 Uiso 1 1 calc R . .
H1B H 0.0803 0.3373 -0.1629 0.015 Uiso 1 1 calc R . .
C2 C 0.0408(3) 0.2500 -0.1708(2) 0.0114(4) Uani 1 2 d S . .
C4 C -0.0057(3) 0.2500 -0.3374(2) 0.0152(4) Uani 1 2 d S . .
H4A H -0.0763 0.2832 -0.3780 0.023 Uiso 0.50 1 calc PR A -1
H4B H -0.0689 0.2153 -0.3773 0.023 Uiso 0.50 1 calc PR A -1
H4C H 0.0984 0.2515 -0.3632 0.023 Uiso 0.50 1 calc PR A -1
C5 C -0.1177(3) 0.2500 -0.1259(2) 0.0121(4) Uani 1 2 d S . .
C6 C -0.2809(3) 0.2500 -0.2275(2) 0.0175(5) Uani 1 2 d S . .
H6 H -0.2958 0.2500 -0.3285 0.021 Uiso 1 2 calc SR . .
C7 C -0.4213(3) 0.2500 -0.1820(3) 0.0207(5) Uani 1 2 d S . .
H7 H -0.5326 0.2500 -0.2513 0.025 Uiso 1 2 calc SR . .
C8 C -0.3983(3) 0.2500 -0.0348(3) 0.0182(5) Uani 1 2 d S . .
H8 H -0.4929 0.2500 -0.0009 0.022 Uiso 1 2 calc SR . .
C9 C -0.2346(3) 0.2500 0.0614(2) 0.0151(4) Uani 1 2 d S . .
H9 H -0.2183 0.2500 0.1627 0.018 Uiso 1 2 calc SR . .
C10 C 0.30284(19) 0.35959(6) 0.09458(16) 0.0128(3) Uani 1 1 d . . .
C11 C 0.2969(2) 0.38127(7) 0.22885(17) 0.0143(3) Uani 1 1 d . . .
C12 C 0.3861(2) 0.42979(7) 0.28908(18) 0.0184(3) Uani 1 1 d . . .
C13 C 0.4949(2) 0.45586(7) 0.22779(19) 0.0211(4) Uani 1 1 d . . .
C14 C 0.5084(2) 0.43382(7) 0.10156(19) 0.0192(3) Uani 1 1 d . . .
C15 C 0.4113(2) 0.38797(7) 0.03409(17) 0.0157(3) Uani 1 1 d . . .
C16 C 0.2452(2) 0.34964(7) 0.45334(17) 0.0205(3) Uani 1 1 d . . .
H16A H 0.3665 0.3405 0.4925 0.031 Uiso 1 1 calc R . .
H16B H 0.1803 0.3213 0.4867 0.031 Uiso 1 1 calc R . .
H16C H 0.2256 0.3873 0.4874 0.031 Uiso 1 1 calc R . .
C17 C 0.0119(2) 0.37210(7) 0.23271(19) 0.0195(3) Uani 1 1 d . . .
H17A H -0.0628 0.3496 0.2709 0.029 Uiso 1 1 calc R . .
H17B H -0.0284 0.3699 0.1262 0.029 Uiso 1 1 calc R . .
H17C H 0.0108 0.4117 0.2628 0.029 Uiso 1 1 calc R . .
C51 C -0.0077(3) 0.55178(9) 0.3467(3) 0.0374(5) Uani 1 1 d . . .
D51 D -0.0922(3) 0.53904(9) 0.3852(3) 0.045 Uiso 1 1 d R . .
C52 C -0.0217(3) 0.53919(8) 0.2064(3) 0.0376(5) Uani 1 1 d . . .
D52 D -0.1167(3) 0.51825(8) 0.1470(3) 0.045 Uiso 1 1 d R . .
C53 C 0.1022(3) 0.55691(9) 0.1512(2) 0.0396(5) Uani 1 1 d . . .
D53 D 0.0936(3) 0.54764(9) 0.0541(2) 0.048 Uiso 1 1 d R . .
C54 C 0.2382(3) 0.58800(9) 0.2365(3) 0.0397(5) Uani 1 1 d . . .
D54 D 0.3236(3) 0.60038(9) 0.1985(3) 0.048 Uiso 1 1 d R . .
C55 C 0.2499(3) 0.60108(9) 0.3775(3) 0.0377(5) Uani 1 1 d . . .
D55 D 0.3428(3) 0.62288(9) 0.4369(3) 0.045 Uiso 1 1 d R . .
C56 C 0.1268(3) 0.58251(10) 0.4319(2) 0.0380(5) Uani 1 1 d . . .
D56 D 0.1355(3) 0.59112(10) 0.5294(2) 0.046 Uiso 1 1 d 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'
D D 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'
I I -0.4742 1.8119 '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'
H H 0.0000 0.0000 '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
-11 -4 9 0.0457 -11.0023 -4.0618 9.0009 1.0105 0.0527 -0.0461
11 4 -9 0.0457 11.0023 4.0618 -9.0009 -1.0105 -0.0527 0.0461
-4 -17 12 0.0293 -3.9859 -17.0474 11.9840 0.6310 0.0493 -0.7929
11 1 -8 0.0211 11.0049 1.0594 -8.0039 -0.9754 -0.0785 -0.0644
-3 20 -9 0.0600 -3.0207 20.0156 -8.9776 -0.0731 -0.0087 1.0183
4 -20 8 0.0599 4.0211 -20.0093 7.9772 -0.0215 -0.0132 -1.0101
-9 -14 -4 0.0775 -8.9993 -14.0075 -4.0067 0.6083 -0.7391 0.4251
-9 -2 12 0.0334 -9.0008 -2.0671 12.0009 0.9284 0.2878 -0.2814
-1 -16 12 0.0382 -0.9841 -16.0390 11.9831 0.4123 0.1461 -0.9229
-2 32 -1 0.0533 -2.0249 31.9867 -0.9689 -0.0088 0.6730 0.7219
1 24 8 0.0581 0.9873 23.9670 8.0199 0.0160 0.9696 -0.0841
-1 -33 -1 0.1037 -0.9777 -32.9882 -1.0298 0.1815 -0.8622 -0.4771
-4 -14 -9 0.0810 -3.9973 -13.9757 -9.0086 0.1354 -0.8487 0.4661
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
F6 Zr N1 133.00(4) . 4_565
F6 Zr N1 133.00(4) . .
N1 Zr N1 84.77(7) 4_565 .
F6 Zr N3 81.29(6) . .
N1 Zr N3 79.81(5) 4_565 .
N1 Zr N3 79.81(5) . .
F6 Zr N4 72.95(3) . 4_565
N1 Zr N4 68.94(4) 4_565 4_565
N1 Zr N4 153.00(4) . 4_565
N3 Zr N4 100.68(3) . 4_565
F6 Zr N4 72.95(3) . .
N1 Zr N4 153.00(4) 4_565 .
N1 Zr N4 68.94(4) . .
N3 Zr N4 100.68(3) . .
N4 Zr N4 136.05(6) 4_565 .
F6 Zr I 110.75(4) . .
N1 Zr I 91.35(3) 4_565 .
N1 Zr I 91.35(3) . .
N3 Zr I 167.96(4) . .
N4 Zr I 83.48(3) 4_565 .
N4 Zr I 83.48(3) . .
C10 N1 C1 116.67(12) . .
C10 N1 Zr 118.89(10) . .
C1 N1 Zr 124.33(9) . .
C9 N3 C5 118.90(18) . .
C9 N3 Zr 120.29(14) . .
C5 N3 Zr 120.82(14) . .
C11 N4 C16 114.82(13) . .
C11 N4 C17 109.05(12) . .
C16 N4 C17 109.01(13) . .
C11 N4 Zr 105.84(9) . .
C16 N4 Zr 111.78(10) . .
C17 N4 Zr 105.93(9) . .
N1 C1 C2 114.16(13) . .
N1 C1 H1A 108.7 . .
C2 C1 H1A 108.7 . .
N1 C1 H1B 108.7 . .
C2 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
C5 C2 C4 111.24(17) . .
C5 C2 C1 111.74(11) . 4_565
C4 C2 C1 105.64(11) . 4_565
C5 C2 C1 111.74(11) . .
C4 C2 C1 105.64(11) . .
C1 C2 C1 110.51(17) 4_565 .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C6 120.09(19) . .
N3 C5 C2 117.70(18) . .
C6 C5 C2 122.21(19) . .
C7 C6 C5 120.3(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 119.4(2) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 118.2(2) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
N3 C9 C8 123.1(2) . .
N3 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
N1 C10 C15 126.56(14) . .
N1 C10 C11 117.31(13) . .
C15 C10 C11 116.02(14) . .
C12 C11 C10 120.67(14) . .
C12 C11 N4 124.89(14) . .
C10 C11 N4 114.42(13) . .
F1 C12 C13 116.98(14) . .
F1 C12 C11 121.59(15) . .
C13 C12 C11 121.43(15) . .
F2 C13 C14 120.48(15) . .
F2 C13 C12 121.03(15) . .
C14 C13 C12 118.49(15) . .
F3 C14 C13 119.89(15) . .
F3 C14 C15 119.17(15) . .
C13 C14 C15 120.94(15) . .
F4 C15 C14 115.94(14) . .
F4 C15 C10 121.75(14) . .
C14 C15 C10 122.18(15) . .
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 . .
D51 C51 C56 119.78(13) . .
D51 C51 C52 119.79(13) . .
C56 C51 C52 120.4(2) . .
D52 C52 C51 120.10(13) . .
D52 C52 C53 120.09(13) . .
C51 C52 C53 119.8(2) . .
D53 C53 C54 119.94(13) . .
D53 C53 C52 119.94(13) . .
C54 C53 C52 120.11(19) . .
D54 C54 C53 120.25(13) . .
D54 C54 C55 120.24(13) . .
C53 C54 C55 119.51(19) . .
D55 C55 C56 120.10(13) . .
D55 C55 C54 120.10(13) . .
C56 C55 C54 119.8(2) . .
D56 C56 C51 119.83(13) . .
D56 C56 C55 119.84(13) . .
C51 C56 C55 120.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I Zr 2.8951(2) .
Zr F6 1.9738(12) .
Zr N1 2.1320(13) 4_565
Zr N1 2.1320(13) .
Zr N3 2.3321(18) .
Zr N4 2.5262(13) 4_565
Zr N4 2.5262(13) .
F1 C12 1.3469(19) .
F2 C13 1.3438(18) .
F3 C14 1.3479(18) .
F4 C15 1.3542(18) .
N1 C10 1.3867(19) .
N1 C1 1.4679(19) .
N3 C9 1.355(3) .
N3 C5 1.356(3) .
N4 C11 1.449(2) .
N4 C16 1.491(2) .
N4 C17 1.496(2) .
C1 C2 1.5397(19) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C5 1.523(3) .
C2 C4 1.538(3) .
C2 C1 1.5397(19) 4_565
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.393(3) .
C6 C7 1.381(3) .
C6 H6 0.9500 .
C7 C8 1.382(3) .
C7 H7 0.9500 .
C8 C9 1.377(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.401(2) .
C10 C11 1.419(2) .
C11 C12 1.385(2) .
C12 C13 1.384(2) .
C13 C14 1.372(2) .
C14 C15 1.380(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C51 D51 0.9500 .
C51 C56 1.362(3) .
C51 C52 1.363(3) .
C52 D52 0.9501 .
C52 C53 1.377(3) .
C53 D53 0.9500 .
C53 C54 1.375(3) .
C54 D54 0.9500 .
C54 C55 1.379(3) .
C55 D55 0.9500 .
C55 C56 1.372(3) .
C56 D56 0.9500 .
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
F6 Zr N1 C10 70.89(13) . .
N1 Zr N1 C10 -140.76(9) 4_565 .
N3 Zr N1 C10 138.68(11) . .
N4 Zr N1 C10 -127.76(12) 4_565 .
N4 Zr N1 C10 32.96(10) . .
I Zr N1 C10 -49.53(11) . .
F6 Zr N1 C1 -112.98(12) . .
N1 Zr N1 C1 35.37(13) 4_565 .
N3 Zr N1 C1 -45.19(11) . .
N4 Zr N1 C1 48.37(17) 4_565 .
N4 Zr N1 C1 -150.91(12) . .
I Zr N1 C1 126.60(11) . .
F6 Zr N3 C9 0.0 . .
N1 Zr N3 C9 136.77(3) 4_565 .
N1 Zr N3 C9 -136.77(3) . .
N4 Zr N3 C9 70.69(3) 4_565 .
N4 Zr N3 C9 -70.69(3) . .
I Zr N3 C9 180.0 . .
F6 Zr N3 C5 180.0 . .
N1 Zr N3 C5 -43.23(3) 4_565 .
N1 Zr N3 C5 43.23(3) . .
N4 Zr N3 C5 -109.31(3) 4_565 .
N4 Zr N3 C5 109.31(3) . .
I Zr N3 C5 0.0 . .
F6 Zr N4 C11 178.08(10) . .
N1 Zr N4 C11 -16.09(16) 4_565 .
N1 Zr N4 C11 -29.98(9) . .
N3 Zr N4 C11 -104.57(10) . .
N4 Zr N4 C11 137.55(8) 4_565 .
I Zr N4 C11 64.00(9) . .
F6 Zr N4 C16 52.40(10) . .
N1 Zr N4 C16 -141.76(11) 4_565 .
N1 Zr N4 C16 -155.65(11) . .
N3 Zr N4 C16 129.75(11) . .
N4 Zr N4 C16 11.87(16) 4_565 .
I Zr N4 C16 -61.68(10) . .
F6 Zr N4 C17 -66.21(10) . .
N1 Zr N4 C17 99.62(13) 4_565 .
N1 Zr N4 C17 85.73(10) . .
N3 Zr N4 C17 11.14(10) . .
N4 Zr N4 C17 -106.74(11) 4_565 .
I Zr N4 C17 179.71(9) . .
C10 N1 C1 C2 -177.93(13) . .
Zr N1 C1 C2 5.86(18) . .
N1 C1 C2 C5 60.02(18) . .
N1 C1 C2 C4 -178.87(13) . .
N1 C1 C2 C1 -65.1(2) . 4_565
C9 N3 C5 C6 0.0 . .
Zr N3 C5 C6 180.0 . .
C9 N3 C5 C2 180.0 . .
Zr N3 C5 C2 0.0 . .
C4 C2 C5 N3 180.0 . .
C1 C2 C5 N3 62.20(12) 4_565 .
C1 C2 C5 N3 -62.20(12) . .
C4 C2 C5 C6 0.0 . .
C1 C2 C5 C6 -117.80(12) 4_565 .
C1 C2 C5 C6 117.80(12) . .
N3 C5 C6 C7 0.0 . .
C2 C5 C6 C7 180.0 . .
C5 C6 C7 C8 0.0 . .
C6 C7 C8 C9 0.0 . .
C5 N3 C9 C8 0.0 . .
Zr N3 C9 C8 180.0 . .
C7 C8 C9 N3 0.0 . .
C1 N1 C10 C15 -32.2(2) . .
Zr N1 C10 C15 144.22(13) . .
C1 N1 C10 C11 151.88(14) . .
Zr N1 C10 C11 -31.69(17) . .
N1 C10 C11 C12 -179.73(14) . .
C15 C10 C11 C12 3.9(2) . .
N1 C10 C11 N4 -1.1(2) . .
C15 C10 C11 N4 -177.47(13) . .
C16 N4 C11 C12 -32.4(2) . .
C17 N4 C11 C12 90.24(18) . .
Zr N4 C11 C12 -156.20(14) . .
C16 N4 C11 C10 149.05(14) . .
C17 N4 C11 C10 -88.30(16) . .
Zr N4 C11 C10 25.26(15) . .
C10 C11 C12 F1 174.35(14) . .
N4 C11 C12 F1 -4.1(3) . .
C10 C11 C12 C13 -5.7(3) . .
N4 C11 C12 C13 175.88(16) . .
F1 C12 C13 F2 2.4(2) . .
C11 C12 C13 F2 -177.56(15) . .
F1 C12 C13 C14 -177.57(15) . .
C11 C12 C13 C14 2.5(3) . .
F2 C13 C14 F3 2.7(3) . .
C12 C13 C14 F3 -177.33(15) . .
F2 C13 C14 C15 -177.67(15) . .
C12 C13 C14 C15 2.3(3) . .
F3 C14 C15 F4 -0.3(2) . .
C13 C14 C15 F4 -179.98(15) . .
F3 C14 C15 C10 175.68(15) . .
C13 C14 C15 C10 -4.0(3) . .
N1 C10 C15 F4 0.6(2) . .
C11 C10 C15 F4 176.56(14) . .
N1 C10 C15 C14 -175.16(15) . .
C11 C10 C15 C14 0.8(2) . .
D51 C51 C52 D52 0.98(14) . .
C56 C51 C52 D52 -179.02(15) . .
D51 C51 C52 C53 -179.02(14) . .
C56 C51 C52 C53 1.0(3) . .
D52 C52 C53 D53 -1.04(14) . .
C51 C52 C53 D53 178.95(14) . .
D52 C52 C53 C54 178.96(14) . .
C51 C52 C53 C54 -1.1(3) . .
D53 C53 C54 D54 0.22(15) . .
C52 C53 C54 D54 -179.77(14) . .
D53 C53 C54 C55 -179.78(14) . .
C52 C53 C54 C55 0.2(3) . .
D54 C54 C55 D55 0.66(14) . .
C53 C54 C55 D55 -179.34(14) . .
D54 C54 C55 C56 -179.33(14) . .
C53 C54 C55 C56 0.7(3) . .
D51 C51 C56 D56 -0.08(14) . .
C52 C51 C56 D56 179.92(14) . .
D51 C51 C56 C55 179.91(15) . .
C52 C51 C56 C55 -0.1(3) . .
D55 C55 C56 D56 -0.75(14) . .
C54 C55 C56 D56 179.25(14) . .
D55 C55 C56 C51 179.26(15) . .
C54 C55 C56 C51 -0.7(3) . .
