#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:00:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179462 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335905.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_4335905
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            'C88 H82 F18 K2 N14 Zr2'
_chemical_formula_weight         1938.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ss50
_audit_creation_date
;
'Thu Mar 21 14:54:14 2013'
;
_audit_creation_method           SHELXL-2013
_audit_update_record             'Thu Mar 21 17:07:56 CET 2013'
_cell_angle_alpha                93.1084(8)
_cell_angle_beta                 95.7719(8)
_cell_angle_gamma                111.0070(9)
_cell_formula_units_Z            1
_cell_length_a                   10.21010(10)
_cell_length_b                   13.21438(13)
_cell_length_c                   16.79443(15)
_cell_measurement_reflns_used    31731
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      32.0740
_cell_measurement_theta_min      3.8690
_cell_volume                     2094.62(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
  1 omega    1.00   32.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   77.0000 -120.0000 62

  2 omega  -60.00  -34.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   77.0000  -60.0000 52

  3 omega  -60.00  -17.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   77.0000   60.0000 86

  4 omega  -60.00  -20.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   77.0000 -120.0000 80

  5 omega   16.00   42.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   77.0000  -60.0000 52

  6 omega  -50.00  -17.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.0026   57.0000   60.0000 66

  7 omega   -4.00   43.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   77.0000 -150.0000 94

  8 omega   18.00   59.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -77.0000  150.0000 82

  9 omega   -4.00   98.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   77.0000   90.0000 204

 10 omega  -25.00   59.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -77.0000   90.0000 168

 11 omega   16.00   53.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   57.0000 -180.0000 74

 12 omega  -43.00   -7.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -77.0000  150.0000 72

 13 omega   -3.00   85.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   77.0000    0.0000 176

 14 omega  -23.00   60.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -77.0000  -60.0000 166

 15 omega    7.00   45.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   77.0000  -90.0000 76

 16 omega    1.00   46.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   38.0000    0.0000 90

 17 omega   60.00   86.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   57.0000   60.0000 52

 18 omega  -21.00  102.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   19.0000  -90.0000 246

 19 omega  -25.00   72.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -19.0000  120.0000 194

 20 omega  -41.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -57.0000  -90.0000 182

 21 omega    6.00   97.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   57.0000    0.0000 182

 22 omega  -41.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026  -57.0000  150.0000 182

 23 omega   -4.00   23.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   77.0000  120.0000 54

 24 omega    1.00  101.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0026   38.0000  -90.0000 200

;
_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      0.0232530000
_diffrn_orient_matrix_UB_12      0.0575893000
_diffrn_orient_matrix_UB_13      0.0016595000
_diffrn_orient_matrix_UB_21      0.0556145000
_diffrn_orient_matrix_UB_22      0.0008592000
_diffrn_orient_matrix_UB_23      -0.0224150000
_diffrn_orient_matrix_UB_31      -0.0446930000
_diffrn_orient_matrix_UB_32      -0.0045020000
_diffrn_orient_matrix_UB_33      -0.0362486000
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73620
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.401
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2420
_exptl_crystal_size_mid          0.1575
_exptl_crystal_size_min          0.0488
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         14155
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0242P)²+1.6678P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13179
_reflns_number_total             14155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic401603y_si_002_4.cif
_cod_data_source_block           ga_ss50
_cod_database_code               4335905
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1732
_audit_block_usercomment         'SOS701, block, orange'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-2
_cell_oxdiff_length_a            10.21010(10)
_cell_oxdiff_length_b            13.21438(13)
_cell_oxdiff_length_c            16.79443(15)
_cell_oxdiff_angle_alpha         93.1084(8)
_cell_oxdiff_angle_beta          95.7719(8)
_cell_oxdiff_angle_gamma         111.0070(9)
_cell_oxdiff_volume              2094.62(3)
_cell_oxdiff_measurement_reflns_used 31731
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_theta     30.44
_reflns_odcompleteness_iscentric 1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zr Zr 0.41794(2) 0.39605(2) 0.18111(2) 0.00833(4) Uani 1 1 d . .
K K 0.39067(4) 0.29432(3) 0.37171(2) 0.01825(7) Uani 1 1 d . .
F1 F 0.92364(10) 0.70671(8) 0.25791(6) 0.01577(18) Uani 1 1 d . .
F2 F 0.99057(10) 0.78680(8) 0.41222(6) 0.0197(2) Uani 1 1 d . .
F3 F 0.21222(10) 0.27366(8) 0.48558(6) 0.0190(2) Uani 1 1 d . .
F4 F 0.52581(10) 0.59599(8) 0.46259(5) 0.01671(18) Uani 1 1 d . .
F5 F 0.06221(11) 0.16299(8) 0.33628(6) 0.0209(2) Uani 1 1 d . .
F6 F -0.05307(13) -0.05168(9) 0.29332(7) 0.0297(3) Uani 1 1 d . .
F7 F -0.01302(14) -0.13648(8) 0.14943(7) 0.0311(3) Uani 1 1 d . .
F8 F 0.12864(12) -0.00588(8) 0.04750(6) 0.0229(2) Uani 1 1 d . .
F9 F 0.46412(10) 0.42276(7) 0.06691(5) 0.01356(17) Uani 1 1 d . .
N1 N 0.44276(13) 0.50883(10) 0.29327(7) 0.0107(2) Uani 1 1 d . .
N2 N 0.21340(13) 0.31157(10) 0.22922(8) 0.0121(2) Uani 1 1 d . .
N3 N 0.27965(14) 0.51131(10) 0.14201(8) 0.0130(2) Uani 1 1 d . .
N4 N 0.64556(13) 0.55932(10) 0.19294(7) 0.0114(2) Uani 1 1 d . .
N5 N 0.25287(14) 0.23134(10) 0.08606(8) 0.0124(2) Uani 1 1 d . .
N6 N 0.51980(14) 0.31210(11) 0.22409(8) 0.0132(2) Uani 1 1 d . .
N7 N 0.6009(2) 0.25267(13) 0.24986(10) 0.0305(4) Uani 1 1 d . .
C1 C 0.32532(16) 0.52194(13) 0.32988(9) 0.0131(3) Uani 1 1 d . .
H1 H 0.350(2) 0.5972(17) 0.3503(12) 0.016 Uiso 1 1 d . U
HB H 0.302(2) 0.4809(16) 0.3768(12) 0.016 Uiso 1 1 d . U
C2 C 0.18512(15) 0.48781(12) 0.27269(9) 0.0124(3) Uani 1 1 d . .
C3 C 0.11805(16) 0.36256(12) 0.25657(10) 0.0155(3) Uani 1 1 d . .
H3A H 0.0848 0.3321 0.3066 0.019 Uiso 1 1 calc R U
H3B H 0.0343 0.3432 0.2154 0.019 Uiso 1 1 calc R U
C4 C 0.08308(17) 0.52128(14) 0.31980(10) 0.0174(3) Uani 1 1 d . .
H4A H 0.0727 0.4856 0.3697 0.026 Uiso 1 1 calc R U
H4B H -0.0094 0.4990 0.2870 0.026 Uiso 1 1 calc R U
H4C H 0.1210 0.6005 0.3327 0.026 Uiso 1 1 calc R U
C5 C 0.20566(16) 0.54248(12) 0.19465(9) 0.0139(3) Uani 1 1 d . .
C6 C 0.14903(19) 0.62163(15) 0.17608(11) 0.0213(3) Uani 1 1 d . .
H6 H 0.0992 0.6446 0.2136 0.026 Uiso 1 1 calc R U
C7 C 0.1650(2) 0.66671(16) 0.10355(12) 0.0254(4) Uani 1 1 d . .
H7 H 0.1261 0.7202 0.0910 0.030 Uiso 1 1 calc R U
C8 C 0.2382(2) 0.63271(15) 0.04957(11) 0.0226(3) Uani 1 1 d . .
H8 H 0.2498 0.6615 -0.0010 0.027 Uiso 1 1 calc R U
C9 C 0.29421(18) 0.55546(13) 0.07150(10) 0.0165(3) Uani 1 1 d . .
H9 H 0.3455 0.5325 0.0349 0.020 Uiso 1 1 calc R U
C10 C 0.57556(15) 0.57750(11) 0.32600(9) 0.0101(2) Uani 1 1 d . .
C11 C 0.68575(15) 0.60379(11) 0.27608(9) 0.0103(2) Uani 1 1 d . .
C12 C 0.82084(15) 0.67460(12) 0.30606(9) 0.0119(3) Uani 1 1 d . .
C13 C 0.85775(16) 0.71827(12) 0.38567(9) 0.0130(3) Uani 1 1 d . .
C14 C 0.75434(16) 0.68997(12) 0.43552(9) 0.0131(3) Uani 1 1 d . .
C15 C 0.61744(16) 0.62273(12) 0.40655(9) 0.0117(3) Uani 1 1 d . .
C16 C 0.63116(18) 0.64554(13) 0.14347(10) 0.0169(3) Uani 1 1 d . .
H16A H 0.5985 0.6150 0.0874 0.025 Uiso 1 1 calc R U
H16B H 0.7231 0.7052 0.1467 0.025 Uiso 1 1 calc R U
H16C H 0.5624 0.6732 0.1637 0.025 Uiso 1 1 calc R U
C17 C 0.74719(17) 0.51491(14) 0.16110(10) 0.0178(3) Uani 1 1 d . .
H17A H 0.7723 0.4701 0.2000 0.027 Uiso 1 1 calc R U
H17B H 0.8327 0.5752 0.1522 0.027 Uiso 1 1 calc R U
H17C H 0.7034 0.4702 0.1101 0.027 Uiso 1 1 calc R U
C18 C 0.15337(15) 0.19985(12) 0.21121(9) 0.0121(3) Uani 1 1 d . .
C19 C 0.17529(16) 0.15361(12) 0.13763(9) 0.0131(3) Uani 1 1 d . .
C20 C 0.11642(18) 0.04183(13) 0.11833(9) 0.0164(3) Uani 1 1 d . .
C21 C 0.0396(2) -0.02792(13) 0.16986(10) 0.0205(3) Uani 1 1 d . .
C22 C 0.01840(19) 0.01480(13) 0.24160(10) 0.0198(3) Uani 1 1 d . .
C23 C 0.07521(17) 0.12639(13) 0.26174(9) 0.0156(3) Uani 1 1 d . .
C24 C 0.15195(17) 0.26742(13) 0.03634(9) 0.0164(3) Uani 1 1 d . .
H24A H 0.1006 0.2969 0.0715 0.025 Uiso 1 1 calc R U
H24B H 0.0846 0.2052 0.0010 0.025 Uiso 1 1 calc R U
H24C H 0.2041 0.3239 0.0037 0.025 Uiso 1 1 calc R U
C25 C 0.33583(18) 0.19139(13) 0.03340(10) 0.0170(3) Uani 1 1 d . .
H25A H 0.4063 0.2535 0.0133 0.025 Uiso 1 1 calc R U
H25B H 0.2722 0.1433 -0.0121 0.025 Uiso 1 1 calc R U
H25C H 0.3839 0.1510 0.0642 0.025 Uiso 1 1 calc R U
C26 C 0.5804(2) 0.15524(14) 0.20087(10) 0.0217(3) Uani 1 1 d . .
C27 C 0.4569(2) 0.06532(16) 0.19942(11) 0.0268(4) Uani 1 1 d . .
H27 H 0.3869 0.0687 0.2316 0.032 Uiso 1 1 calc R U
C28 C 0.4347(3) -0.02941(17) 0.15154(13) 0.0342(5) Uani 1 1 d . .
H28 H 0.3497 -0.0907 0.1510 0.041 Uiso 1 1 calc R U
C29 C 0.5352(3) -0.0350(2) 0.10478(15) 0.0434(6) Uani 1 1 d . .
H29 H 0.5197 -0.1000 0.0719 0.052 Uiso 1 1 calc R U
C30 C 0.6581(3) 0.0537(2) 0.10557(16) 0.0510(7) Uani 1 1 d . .
H30 H 0.7276 0.0497 0.0732 0.061 Uiso 1 1 calc R U
C31 C 0.6814(2) 0.1497(2) 0.15372(14) 0.0371(5) Uani 1 1 d . .
H31 H 0.7664 0.2109 0.1540 0.045 Uiso 1 1 calc R U
C32 C 0.69252(17) 0.28233(13) 0.32075(10) 0.0157(3) Uani 1 1 d . .
C33 C 0.71132(17) 0.37863(13) 0.36795(9) 0.0144(3) Uani 1 1 d . .
HA H 0.667(2) 0.4229(17) 0.3501(12) 0.017 Uiso 1 1 d . U
C34 C 0.79733(18) 0.40662(13) 0.44141(10) 0.0175(3) Uani 1 1 d . .
H34 H 0.8074 0.4715 0.4729 0.021 Uiso 1 1 calc R U
C35 C 0.86864(18) 0.34130(14) 0.46945(10) 0.0184(3) Uani 1 1 d . .
H35 H 0.9272 0.3607 0.5198 0.022 Uiso 1 1 calc R U
C36 C 0.85265(18) 0.24659(14) 0.42223(10) 0.0181(3) Uani 1 1 d . .
H36 H 0.9016 0.2015 0.4406 0.022 Uiso 1 1 calc R U
C37 C 0.76680(18) 0.21686(14) 0.34904(10) 0.0191(3) Uani 1 1 d . .
H37 H 0.7579 0.1521 0.3177 0.023 Uiso 1 1 calc R U
C81 C 0.4146(3) 0.11632(18) 0.57441(18) 0.0528(8) Uani 1 1 d D .
C82 C 0.2685(3) 0.06036(18) 0.55371(16) 0.0429(6) Uani 1 1 d D .
H82 H 0.2075 0.0481 0.5942 0.051 Uiso 1 1 calc R U
C83 C 0.2138(3) 0.02330(17) 0.47507(17) 0.0433(6) Uani 1 1 d D .
H83 H 0.1144 -0.0128 0.4619 0.052 Uiso 1 1 calc R U
C84 C 0.2963(3) 0.0365(2) 0.41631(18) 0.0501(7) Uani 1 1 d D .
H84 H 0.2555 0.0083 0.3626 0.060 Uiso 1 1 calc R U
C85 C 0.4366(3) 0.0896(2) 0.4334(2) 0.0548(8) Uani 1 1 d D .
H85 H 0.4942 0.0982 0.3914 0.066 Uiso 1 1 calc R U
C86 C 0.4985(3) 0.1315(2) 0.5100(2) 0.0580(9) Uani 1 1 d D .
H86 H 0.5976 0.1709 0.5203 0.070 Uiso 1 1 calc R U
C87 C 0.4761(6) 0.1531(3) 0.6602(2) 0.123(2) Uani 1 1 d . .
H87A H 0.4325 0.2015 0.6826 0.185 Uiso 1 1 calc R U
H87B H 0.5784 0.1923 0.6633 0.185 Uiso 1 1 calc R U
H87C H 0.4577 0.0896 0.6910 0.185 Uiso 1 1 calc R U
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
-13 5 -8 0.0788 -12.9917 5.0014 -7.9923 -0.0273 -0.5391 0.8478
0 -17 3 0.0244 -0.0018 -16.9878 2.9932 -0.9734 -0.0818 -0.0319
0 17 -3 0.0244 0.0018 16.9878 -2.9932 0.9734 0.0818 0.0319
3 0 -23 0.0925 2.9994 0.0023 -22.9855 0.0317 0.6820 0.6991
-5 1 23 0.1122 -4.9982 0.9975 22.9860 -0.0206 -0.7923 -0.6143
13 -5 8 0.0788 12.9917 -5.0014 7.9923 0.0273 0.5391 -0.8478
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
N6 Zr F9 107.95(5) . .
N6 Zr N2 98.18(5) . .
F9 Zr N2 131.80(4) . .
N6 Zr N1 98.62(5) . .
F9 Zr N1 133.20(4) . .
N2 Zr N1 79.03(4) . .
N6 Zr N3 172.94(5) . .
F9 Zr N3 78.85(4) . .
N2 Zr N3 77.98(5) . .
N1 Zr N3 74.92(4) . .
N6 Zr N4 89.70(5) . .
F9 Zr N4 73.32(4) . .
N2 Zr N4 147.82(4) . .
N1 Zr N4 68.94(4) . .
N3 Zr N4 90.55(4) . .
N6 Zr N5 90.84(5) . .
F9 Zr N5 71.79(4) . .
N2 Zr N5 67.97(4) . .
N1 Zr N5 146.66(4) . .
N3 Zr N5 93.16(4) . .
N4 Zr N5 143.44(4) . .
N6 Zr K 55.14(4) . .
F9 Zr K 162.72(3) . .
N2 Zr K 55.44(3) . .
N1 Zr K 59.52(3) . .
N3 Zr K 118.18(3) . .
N4 Zr K 107.48(3) . .
N5 Zr K 102.64(3) . .
F3 K N6 165.98(4) . .
F3 K N2 100.97(3) . .
N6 K N2 65.11(4) . .
F3 K F4 54.98(3) . 2_666
N6 K F4 135.99(3) . 2_666
N2 K F4 135.16(3) . 2_666
F3 K C33 136.79(4) . .
N6 K C33 56.56(4) . .
N2 K C33 117.55(4) . .
F4 K C33 82.94(4) 2_666 .
F3 K N1 110.98(3) . .
N6 K N1 63.82(3) . .
N2 K N1 57.04(3) . .
F4 K N1 93.80(3) 2_666 .
C33 K N1 77.98(4) . .
F3 K C85 86.36(6) . .
N6 K C85 101.10(6) . .
N2 K C85 129.53(7) . .
F4 K C85 89.68(7) 2_666 .
C33 K C85 83.80(6) . .
N1 K C85 160.86(6) . .
F3 K F5 56.94(3) . .
N6 K F5 110.69(3) . .
N2 K F5 56.26(3) . .
F4 K F5 111.76(3) 2_666 .
C33 K F5 164.22(4) . .
N1 K F5 105.67(3) . .
C85 K F5 90.39(6) . .
F3 K N7 163.96(4) . .
N6 K N7 25.03(4) . .
N2 K N7 87.29(4) . .
F4 K N7 126.70(3) 2_666 .
C33 K N7 44.61(4) . .
N1 K N7 85.05(4) . .
C85 K N7 77.83(6) . .
F5 K N7 119.80(4) . .
F3 K C18 98.90(3) . .
N6 K C18 67.84(4) . .
N2 K C18 24.79(3) . .
F4 K C18 149.76(3) 2_666 .
C33 K C18 124.30(4) . .
N1 K C18 81.10(3) . .
C85 K C18 104.88(7) . .
F5 K C18 43.40(3) . .
N7 K C18 82.80(4) . .
F3 K C32 148.43(4) . .
N6 K C32 45.13(4) . .
N2 K C32 110.07(4) . .
F4 K C32 103.08(3) 2_666 .
C33 K C32 24.88(4) . .
N1 K C32 91.17(4) . .
C85 K C32 69.73(6) . .
F5 K C32 139.71(3) . .
N7 K C32 24.12(4) . .
C18 K C32 106.80(4) . .
F3 K C84 74.19(6) . .
N6 K C84 108.27(6) . .
N2 K C84 111.03(6) . .
F4 K C84 98.56(6) 2_666 .
C33 K C84 106.59(6) . .
N1 K C84 167.23(6) . .
C85 K C84 23.66(7) . .
F5 K C84 66.73(6) . .
N7 K C84 90.05(6) . .
C18 K C84 86.60(6) . .
C32 K C84 89.12(6) . .
F3 K HB 70.9(4) . .
N6 K HB 102.5(4) . .
N2 K HB 63.6(4) . .
F4 K HB 72.3(4) 2_666 .
C33 K HB 108.2(4) . .
N1 K HB 40.1(4) . .
C85 K HB 156.4(4) . .
F5 K HB 82.6(4) . .
N7 K HB 125.1(4) . .
C18 K HB 85.4(4) . .
C32 K HB 128.3(4) . .
C84 K HB 142.4(4) . .
F3 K HA 138.4(4) . .
N6 K HA 52.3(4) . .
N2 K HA 105.2(4) . .
F4 K HA 83.8(4) 2_666 .
C33 K HA 16.9(4) . .
N1 K HA 61.1(4) . .
C85 K HA 100.7(4) . .
F5 K HA 161.1(4) . .
N7 K HA 49.4(4) . .
C18 K HA 118.1(4) . .
C32 K HA 36.9(4) . .
C84 K HA 123.3(4) . .
HB K HA 92.6(6) . .
C14 F3 K 128.08(9) 2_666 .
C15 F4 K 120.71(8) . 2_666
C23 F5 K 91.24(8) . .
C10 N1 C1 116.02(12) . .
C10 N1 Zr 119.15(9) . .
C1 N1 Zr 124.55(9) . .
C10 N1 K 105.77(9) . .
C1 N1 K 89.42(8) . .
Zr N1 K 81.09(4) . .
C18 N2 C3 115.09(12) . .
C18 N2 Zr 116.14(10) . .
C3 N2 Zr 126.28(10) . .
C18 N2 K 92.82(9) . .
C3 N2 K 107.21(9) . .
Zr N2 K 85.38(4) . .
C9 N3 C5 119.08(14) . .
C9 N3 Zr 119.08(10) . .
C5 N3 Zr 121.22(10) . .
C11 N4 C16 108.82(12) . .
C11 N4 C17 113.55(12) . .
C16 N4 C17 109.69(12) . .
C11 N4 Zr 109.03(9) . .
C16 N4 Zr 111.90(9) . .
C17 N4 Zr 103.83(9) . .
C19 N5 C25 114.90(12) . .
C19 N5 C24 108.66(12) . .
C25 N5 C24 109.82(12) . .
C19 N5 Zr 105.39(9) . .
C25 N5 Zr 110.16(9) . .
C24 N5 Zr 107.59(9) . .
N7 N6 Zr 175.02(13) . .
N7 N6 K 92.47(10) . .
Zr N6 K 92.47(5) . .
C32 N7 N6 122.57(13) . .
C32 N7 C26 121.02(14) . .
N6 N7 C26 116.35(13) . .
C32 N7 K 80.50(10) . .
N6 N7 K 62.50(9) . .
C26 N7 K 127.77(14) . .
N1 C1 C2 114.61(12) . .
N1 C1 K 65.15(8) . .
C2 C1 K 108.68(9) . .
N1 C1 H1 109.8(12) . .
C2 C1 H1 107.7(12) . .
K C1 H1 141.4(12) . .
N1 C1 HB 114.0(12) . .
C2 C1 HB 105.4(12) . .
K C1 HB 53.1(12) . .
H1 C1 HB 104.6(17) . .
C5 C2 C4 111.30(13) . .
C5 C2 C3 111.76(12) . .
C4 C2 C3 105.60(12) . .
C5 C2 C1 111.75(12) . .
C4 C2 C1 105.77(12) . .
C3 C2 C1 110.33(12) . .
N2 C3 C2 114.30(12) . .
N2 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
N2 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
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 119.87(15) . .
N3 C5 C2 118.18(13) . .
C6 C5 C2 121.95(14) . .
C7 C6 C5 120.57(16) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 119.08(16) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C7 C8 C9 118.01(16) . .
C7 C8 H8 121.0 . .
C9 C8 H8 121.0 . .
N3 C9 C8 123.37(16) . .
N3 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
N1 C10 C15 126.35(13) . .
N1 C10 C11 118.38(13) . .
C15 C10 C11 115.22(13) . .
C12 C11 C10 120.40(13) . .
C12 C11 N4 123.02(13) . .
C10 C11 N4 116.42(12) . .
F1 C12 C11 121.05(13) . .
F1 C12 C13 116.36(13) . .
C11 C12 C13 122.58(14) . .
F2 C13 C14 121.73(13) . .
F2 C13 C12 120.53(14) . .
C14 C13 C12 117.74(13) . .
F3 C14 C13 119.51(13) 2_666 .
F3 C14 C15 119.55(14) 2_666 .
C13 C14 C15 120.91(14) . .
F4 C15 C14 115.51(13) . .
F4 C15 C10 121.32(13) . .
C14 C15 C10 123.02(14) . .
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 . .
N2 C18 C23 124.88(14) . .
N2 C18 C19 118.71(13) . .
C23 C18 C19 116.37(13) . .
N2 C18 K 62.39(8) . .
C23 C18 K 84.58(9) . .
C19 C18 K 125.32(10) . .
C20 C19 C18 119.76(14) . .
C20 C19 N5 125.08(14) . .
C18 C19 N5 115.05(13) . .
F8 C20 C21 115.82(14) . .
F8 C20 C19 122.13(14) . .
C21 C20 C19 122.04(15) . .
F7 C21 C22 120.77(15) . .
F7 C21 C20 120.04(15) . .
C22 C21 C20 119.19(15) . .
F6 C22 C21 120.11(15) . .
F6 C22 C23 120.15(15) . .
C21 C22 C23 119.70(15) . .
F5 C23 C22 117.02(14) . .
F5 C23 C18 119.88(13) . .
C22 C23 C18 122.90(14) . .
F5 C23 K 65.70(8) . .
C22 C23 K 131.88(12) . .
C18 C23 K 71.58(9) . .
N5 C24 H24A 109.5 . .
N5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 119.31(17) . .
C31 C26 N7 120.84(19) . .
C27 C26 N7 119.84(18) . .
C28 C27 C26 120.6(2) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 120.1(2) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.9(2) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.3(2) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C26 C31 C30 119.7(2) . .
C26 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
N7 C32 C33 120.08(14) . .
N7 C32 C37 121.89(14) . .
C33 C32 C37 118.02(14) . .
N7 C32 K 75.38(10) . .
C33 C32 K 66.76(9) . .
C37 C32 K 128.79(12) . .
C34 C33 C32 120.74(15) . .
C34 C33 K 117.26(11) . .
C32 C33 K 88.37(10) . .
C34 C33 HA 119.8(13) . .
C32 C33 HA 119.4(13) . .
K C33 HA 64.4(13) . .
C35 C34 C33 121.03(15) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 118.59(15) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 C36 C35 121.32(15) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C32 120.29(15) . .
C36 C37 H37 119.9 . .
C32 C37 H37 119.9 . .
C82 C81 C86 116.3(3) . .
C82 C81 C87 120.5(4) . .
C86 C81 C87 123.1(4) . .
C83 C82 C81 120.1(2) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C84 C83 C82 122.0(3) . .
C84 C83 H83 119.0 . .
C82 C83 H83 119.0 . .
C83 C84 C85 119.9(3) . .
C83 C84 K 108.27(16) . .
C85 C84 K 68.83(14) . .
C83 C84 H84 120.0 . .
C85 C84 H84 120.0 . .
K C84 H84 92.7 . .
C84 C85 C86 121.5(3) . .
C84 C85 K 87.51(15) . .
C86 C85 K 99.17(17) . .
C84 C85 H85 119.3 . .
C86 C85 H85 119.3 . .
K C85 H85 83.2 . .
C85 C86 C81 120.1(2) . .
C85 C86 H86 119.9 . .
C81 C86 H86 119.9 . .
C81 C87 H87A 109.5 . .
C81 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C81 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr N6 1.8963(13) .
Zr F9 2.0400(9) .
Zr N2 2.2419(13) .
Zr N1 2.2720(12) .
Zr N3 2.4917(13) .
Zr N4 2.5222(13) .
Zr N5 2.5648(13) .
Zr K 3.5368(4) .
K F3 2.7298(11) .
K N6 2.9049(14) .
K N2 2.9220(13) .
K F4 2.9616(10) 2_666
K C33 3.0656(16) .
K N1 3.0853(13) .
K C85 3.119(2) .
K F5 3.1506(11) .
K N7 3.2719(19) .
K C18 3.2936(15) .
K C32 3.3350(17) .
K C84 3.342(3) .
K HB 2.92(2) .
K HA 2.80(2) .
F1 C12 1.3507(17) .
F2 C13 1.3461(17) .
F3 C14 1.3512(17) 2_666
F4 C15 1.3646(17) .
F4 K 2.9616(10) 2_666
F5 C23 1.3536(18) .
F6 C22 1.3452(19) .
F7 C21 1.3496(18) .
F8 C20 1.3539(18) .
N1 C10 1.3703(18) .
N1 C1 1.4600(19) .
N2 C18 1.3828(18) .
N2 C3 1.4627(19) .
N3 C9 1.346(2) .
N3 C5 1.356(2) .
N4 C11 1.4443(18) .
N4 C16 1.486(2) .
N4 C17 1.490(2) .
N5 C19 1.4434(19) .
N5 C25 1.483(2) .
N5 C24 1.486(2) .
N6 N7 1.3858(19) .
N7 C32 1.382(2) .
N7 C26 1.427(2) .
C1 C2 1.546(2) .
C1 H1 0.97(2) .
C1 HB 0.98(2) .
C2 C5 1.527(2) .
C2 C4 1.538(2) .
C2 C3 1.544(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.399(2) .
C6 C7 1.384(3) .
C6 H6 0.9500 .
C7 C8 1.384(3) .
C7 H7 0.9500 .
C8 C9 1.386(2) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.408(2) .
C10 C11 1.425(2) .
C11 C12 1.384(2) .
C12 C13 1.386(2) .
C13 C14 1.373(2) .
C14 F3 1.3511(17) 2_666
C14 C15 1.381(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 .
C18 C23 1.403(2) .
C18 C19 1.422(2) .
C19 C20 1.386(2) .
C20 C21 1.385(2) .
C21 C22 1.372(2) .
C22 C23 1.385(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.382(3) .
C26 C27 1.385(3) .
C27 C28 1.384(3) .
C27 H27 0.9500 .
C28 C29 1.373(4) .
C28 H28 0.9500 .
C29 C30 1.374(4) .
C29 H29 0.9500 .
C30 C31 1.398(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.403(2) .
C32 C37 1.411(2) .
C33 C34 1.389(2) .
C33 HA 0.90(2) .
C34 C35 1.387(2) .
C34 H34 0.9500 .
C35 C36 1.393(2) .
C35 H35 0.9500 .
C36 C37 1.385(2) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C81 C82 1.403(4) .
C81 C86 1.424(4) .
C81 C87 1.493(4) .
C82 C83 1.372(4) .
C82 H82 0.9500 .
C83 C84 1.340(4) .
C83 H83 0.9500 .
C84 C85 1.342(4) .
C84 H84 0.9500 .
C85 C86 1.368(5) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 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
F9 Zr N6 K -175.97(3) . .
N2 Zr N6 K -37.00(5) . .
N1 Zr N6 K 43.05(5) . .
N4 Zr N6 K 111.69(4) . .
N5 Zr N6 K -104.86(4) . .
K N6 N7 C32 -56.40(19) . .
K N6 N7 C26 120.85(17) . .
C10 N1 C1 C2 152.55(13) . .
Zr N1 C1 C2 -21.39(18) . .
K N1 C1 C2 -100.14(12) . .
C10 N1 C1 K -107.31(12) . .
Zr N1 C1 K 78.75(8) . .
N1 C1 C2 C5 -51.92(17) . .
K C1 C2 C5 -122.46(10) . .
N1 C1 C2 C4 -173.18(13) . .
K C1 C2 C4 116.28(10) . .
N1 C1 C2 C3 73.07(16) . .
K C1 C2 C3 2.53(14) . .
C18 N2 C3 C2 -177.37(13) . .
Zr N2 C3 C2 -16.07(19) . .
K N2 C3 C2 80.98(13) . .
C5 C2 C3 N2 72.56(17) . .
C4 C2 C3 N2 -166.27(13) . .
C1 C2 C3 N2 -52.42(17) . .
C9 N3 C5 C6 -1.7(2) . .
Zr N3 C5 C6 169.18(12) . .
C9 N3 C5 C2 177.44(13) . .
Zr N3 C5 C2 -11.69(18) . .
C4 C2 C5 N3 -172.45(13) . .
C3 C2 C5 N3 -54.65(17) . .
C1 C2 C5 N3 69.54(17) . .
C4 C2 C5 C6 6.7(2) . .
C3 C2 C5 C6 124.46(16) . .
C1 C2 C5 C6 -111.36(16) . .
N3 C5 C6 C7 1.5(3) . .
C2 C5 C6 C7 -177.56(16) . .
C5 C6 C7 C8 -0.2(3) . .
C6 C7 C8 C9 -0.8(3) . .
C5 N3 C9 C8 0.6(2) . .
Zr N3 C9 C8 -170.47(13) . .
C7 C8 C9 N3 0.7(3) . .
C1 N1 C10 C15 29.8(2) . .
Zr N1 C10 C15 -155.94(12) . .
K N1 C10 C15 -67.48(15) . .
C1 N1 C10 C11 -153.00(13) . .
Zr N1 C10 C11 21.29(17) . .
K N1 C10 C11 109.75(12) . .
N1 C10 C11 C12 178.64(13) . .
C15 C10 C11 C12 -3.8(2) . .
N1 C10 C11 N4 3.03(19) . .
C15 C10 C11 N4 -179.44(12) . .
C16 N4 C11 C12 -74.86(17) . .
C17 N4 C11 C12 47.61(19) . .
Zr N4 C11 C12 162.83(12) . .
C16 N4 C11 C10 100.62(15) . .
C17 N4 C11 C10 -136.91(14) . .
Zr N4 C11 C10 -21.68(14) . .
C10 C11 C12 F1 -174.93(13) . .
N4 C11 C12 F1 0.4(2) . .
C10 C11 C12 C13 3.6(2) . .
N4 C11 C12 C13 178.89(14) . .
F1 C12 C13 F2 -1.5(2) . .
C11 C12 C13 F2 179.94(13) . .
F1 C12 C13 C14 177.93(13) . .
C11 C12 C13 C14 -0.6(2) . .
F2 C13 C14 F3 -4.0(2) . 2_666
C12 C13 C14 F3 176.63(13) . 2_666
F2 C13 C14 C15 177.60(14) . .
C12 C13 C14 C15 -1.8(2) . .
K F4 C15 C14 9.44(17) 2_666 .
K F4 C15 C10 -174.99(10) 2_666 .
F3 C14 C15 F4 -1.6(2) 2_666 .
C13 C14 C15 F4 176.83(13) . .
F3 C14 C15 C10 -177.08(13) 2_666 .
C13 C14 C15 C10 1.3(2) . .
N1 C10 C15 F4 3.6(2) . .
C11 C10 C15 F4 -173.75(13) . .
N1 C10 C15 C14 178.78(14) . .
C11 C10 C15 C14 1.5(2) . .
C3 N2 C18 C23 -50.1(2) . .
Zr N2 C18 C23 146.59(13) . .
K N2 C18 C23 60.36(16) . .
C3 N2 C18 C19 132.29(15) . .
Zr N2 C18 C19 -30.98(17) . .
K N2 C18 C19 -117.22(13) . .
C3 N2 C18 K -110.49(12) . .
Zr N2 C18 K 86.23(7) . .
N2 C18 C19 C20 179.87(14) . .
C23 C18 C19 C20 2.1(2) . .
K C18 C19 C20 104.92(15) . .
N2 C18 C19 N5 -3.7(2) . .
C23 C18 C19 N5 178.47(13) . .
K C18 C19 N5 -78.70(15) . .
C25 N5 C19 C20 -32.7(2) . .
C24 N5 C19 C20 90.75(18) . .
Zr N5 C19 C20 -154.17(14) . .
C25 N5 C19 C18 151.13(14) . .
C24 N5 C19 C18 -85.41(16) . .
Zr N5 C19 C18 29.66(15) . .
C18 C19 C20 F8 176.95(14) . .
N5 C19 C20 F8 1.0(3) . .
C18 C19 C20 C21 -2.1(3) . .
N5 C19 C20 C21 -178.08(16) . .
F8 C20 C21 F7 2.5(3) . .
C19 C20 C21 F7 -178.44(16) . .
F8 C20 C21 C22 -177.73(16) . .
C19 C20 C21 C22 1.4(3) . .
F7 C21 C22 F6 1.4(3) . .
C20 C21 C22 F6 -178.45(16) . .
F7 C21 C22 C23 179.07(17) . .
C20 C21 C22 C23 -0.7(3) . .
K F5 C23 C22 126.29(14) . .
K F5 C23 C18 -48.75(15) . .
F6 C22 C23 F5 3.7(2) . .
C21 C22 C23 F5 -173.98(16) . .
F6 C22 C23 C18 178.61(16) . .
C21 C22 C23 C18 0.9(3) . .
F6 C22 C23 K 84.3(2) . .
C21 C22 C23 K -93.37(19) . .
N2 C18 C23 F5 -4.4(2) . .
C19 C18 C23 F5 173.19(14) . .
K C18 C23 F5 46.24(14) . .
N2 C18 C23 C22 -179.17(16) . .
C19 C18 C23 C22 -1.5(2) . .
K C18 C23 C22 -128.50(16) . .
N2 C18 C23 K -50.68(13) . .
C19 C18 C23 K 126.95(13) . .
C32 N7 C26 C31 -75.6(3) . .
N6 N7 C26 C31 107.2(2) . .
K N7 C26 C31 -178.40(15) . .
C32 N7 C26 C27 105.4(2) . .
N6 N7 C26 C27 -71.9(2) . .
K N7 C26 C27 2.5(2) . .
C31 C26 C27 C28 0.2(3) . .
N7 C26 C27 C28 179.29(17) . .
C26 C27 C28 C29 -0.1(3) . .
C27 C28 C29 C30 0.1(4) . .
C28 C29 C30 C31 -0.1(4) . .
C27 C26 C31 C30 -0.3(3) . .
N7 C26 C31 C30 -179.3(2) . .
C29 C30 C31 C26 0.2(4) . .
N6 N7 C32 C33 -3.0(3) . .
C26 N7 C32 C33 179.88(18) . .
K N7 C32 C33 -51.51(15) . .
N6 N7 C32 C37 175.40(17) . .
C26 N7 C32 C37 -1.7(3) . .
K N7 C32 C37 126.88(16) . .
N6 N7 C32 K 48.51(17) . .
C26 N7 C32 K -128.6(2) . .
N7 C32 C33 C34 176.59(17) . .
C37 C32 C33 C34 -1.9(2) . .
K C32 C33 C34 121.07(16) . .
N7 C32 C33 K 55.52(17) . .
C37 C32 C33 K -122.94(15) . .
C32 C33 C34 C35 1.1(3) . .
K C33 C34 C35 106.67(16) . .
C33 C34 C35 C36 0.2(3) . .
C34 C35 C36 C37 -0.5(3) . .
C35 C36 C37 C32 -0.3(3) . .
N7 C32 C37 C36 -176.93(18) . .
C33 C32 C37 C36 1.5(3) . .
K C32 C37 C36 -80.1(2) . .
C86 C81 C82 C83 0.2(3) . .
C87 C81 C82 C83 -177.5(2) . .
C81 C82 C83 C84 1.6(3) . .
C82 C83 C84 C85 -1.6(4) . .
C82 C83 C84 K -77.2(2) . .
C83 C84 C85 C86 -0.3(4) . .
K C84 C85 C86 99.2(2) . .
C83 C84 C85 K -99.5(2) . .
C84 C85 C86 C81 2.1(4) . .
K C85 C86 C81 94.8(2) . .
C82 C81 C86 C85 -2.0(3) . .
C87 C81 C86 C85 175.7(2) . .
