#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304728.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_4304728
loop_
_publ_author_name
'Wei-Ying Lee'
'Lan-Chang Liang'
_publ_section_title
;
Fluorinated Diarylamido Complexes of Lithium, Zirconium, and Hafnium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3298
_journal_page_last               3306
_journal_paper_doi               10.1021/ic702293d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H60 F2 N2 Zr'
_chemical_formula_sum            'C44 H60 F2 N2 Zr'
_chemical_formula_weight         746.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.4910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4614(4)
_cell_length_b                   12.6894(3)
_cell_length_c                   19.2483(5)
_cell_measurement_reflns_used    45068
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     4135.48(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31134
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.0196(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0691
_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)+(0.1082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                5282
_reflns_number_total             7545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702293d-file002_5.cif
_cod_data_source_block           4767
_cod_original_cell_volume        4135.47(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.50017(2) 0.01500(4) 0.75973(3) 0.0327(2) Uani 1 1 d . . .
F1 F 0.39687(16) 0.1123(2) 0.65625(16) 0.0481(7) Uani 1 1 d . . .
F2 F 0.50662(18) -0.0711(2) 0.64907(17) 0.0544(8) Uani 1 1 d . . .
N1 N 0.3903(2) -0.0712(3) 0.7164(2) 0.0343(9) Uani 1 1 d . . .
N2 N 0.5750(2) 0.1009(3) 0.7174(2) 0.0338(9) Uani 1 1 d . . .
C1 C 0.3843(3) -0.1743(4) 0.7453(3) 0.0396(11) Uani 1 1 d . . .
C2 C 0.3907(3) -0.2655(4) 0.7066(3) 0.0453(12) Uani 1 1 d . . .
C3 C 0.3954(3) -0.2645(4) 0.6298(3) 0.0500(13) Uani 1 1 d . . .
H3 H 0.3940 -0.1919 0.6154 0.060 Uiso 1 1 d R . .
C4 C 0.3242(4) -0.3212(5) 0.5695(4) 0.0712(18) Uani 1 1 d . . .
H4A H 0.3282 -0.3190 0.5213 0.085 Uiso 1 1 d R . .
H4B H 0.2760 -0.2877 0.5654 0.085 Uiso 1 1 d R . .
H4C H 0.3242 -0.3932 0.5847 0.085 Uiso 1 1 d R . .
C5 C 0.4713(4) -0.3127(4) 0.6317(4) 0.0596(16) Uani 1 1 d . . .
H5A H 0.4727 -0.3093 0.5824 0.071 Uiso 1 1 d R . .
H5B H 0.4730 -0.3851 0.6468 0.071 Uiso 1 1 d R . .
H5C H 0.5160 -0.2758 0.6674 0.071 Uiso 1 1 d R . .
C6 C 0.3887(4) -0.3631(4) 0.7389(3) 0.0575(15) Uani 1 1 d . . .
H6 H 0.3926 -0.4264 0.7133 0.069 Uiso 1 1 d R . .
C7 C 0.3803(4) -0.3706(5) 0.8079(4) 0.0666(17) Uani 1 1 d . . .
H7 H 0.3798 -0.4388 0.8294 0.080 Uiso 1 1 d R . .
C8 C 0.3732(4) -0.2827(5) 0.8437(3) 0.0608(16) Uani 1 1 d . . .
H8 H 0.3673 -0.2893 0.8909 0.073 Uiso 1 1 d R . .
C9 C 0.3740(3) -0.1825(4) 0.8141(3) 0.0454(13) Uani 1 1 d . . .
C10 C 0.3601(3) -0.0866(5) 0.8540(3) 0.0516(14) Uani 1 1 d . . .
H10 H 0.3788 -0.0267 0.8354 0.062 Uiso 1 1 d R . .
C11 C 0.4058(4) -0.0886(6) 0.9400(3) 0.0733(19) Uani 1 1 d . . .
H11A H 0.3951 -0.0257 0.9620 0.088 Uiso 1 1 d R . .
H11B H 0.4614 -0.0935 0.9523 0.088 Uiso 1 1 d R . .
H11C H 0.3890 -0.1489 0.9598 0.088 Uiso 1 1 d R . .
C12 C 0.2719(4) -0.0726(6) 0.8342(4) 0.079(2) Uani 1 1 d . . .
H12A H 0.2633 -0.0108 0.8587 0.095 Uiso 1 1 d R . .
H12B H 0.2529 -0.1335 0.8513 0.095 Uiso 1 1 d R . .
H12C H 0.2441 -0.0656 0.7803 0.095 Uiso 1 1 d R . .
C13 C 0.3222(3) -0.0363(4) 0.6564(3) 0.0367(11) Uani 1 1 d . . .
C14 C 0.2498(3) -0.0886(5) 0.6242(3) 0.0518(14) Uani 1 1 d . . .
H14 H 0.2433 -0.1555 0.6443 0.062 Uiso 1 1 d R . .
C15 C 0.1873(3) -0.0445(6) 0.5639(4) 0.0621(17) Uani 1 1 d . . .
H15 H 0.1383 -0.0821 0.5410 0.075 Uiso 1 1 d R . .
C16 C 0.1935(3) 0.0530(6) 0.5347(3) 0.0638(17) Uani 1 1 d . . .
H16 H 0.1493 0.0815 0.4929 0.077 Uiso 1 1 d R . .
C17 C 0.2636(3) 0.1078(5) 0.5657(3) 0.0503(14) Uani 1 1 d . . .
H17 H 0.2675 0.1760 0.5459 0.060 Uiso 1 1 d R . .
C18 C 0.3240(3) 0.0614(4) 0.6242(3) 0.0413(12) Uani 1 1 d . . .
C19 C 0.6085(3) 0.2031(4) 0.7474(3) 0.0369(11) Uani 1 1 d . . .
C20 C 0.5713(3) 0.2962(4) 0.7101(3) 0.0446(12) Uani 1 1 d . . .
C21 C 0.5004(3) 0.2973(4) 0.6345(3) 0.0465(13) Uani 1 1 d . . .
H21 H 0.4866 0.2249 0.6214 0.056 Uiso 1 1 d R . .
C22 C 0.4292(3) 0.3537(5) 0.6376(3) 0.0589(15) Uani 1 1 d . . .
H22A H 0.3860 0.3510 0.5888 0.071 Uiso 1 1 d R . .
H22B H 0.4433 0.4258 0.6515 0.071 Uiso 1 1 d R . .
H22C H 0.4139 0.3208 0.6746 0.071 Uiso 1 1 d R . .
C23 C 0.5227(4) 0.3464(5) 0.5727(3) 0.0688(17) Uani 1 1 d . . .
H23A H 0.4778 0.3449 0.5250 0.083 Uiso 1 1 d R . .
H23B H 0.5656 0.3084 0.5682 0.083 Uiso 1 1 d R . .
H23C H 0.5383 0.4181 0.5865 0.083 Uiso 1 1 d R . .
C24 C 0.6030(3) 0.3929(4) 0.7437(3) 0.0572(15) Uani 1 1 d . . .
H24 H 0.5774 0.4568 0.7195 0.069 Uiso 1 1 d R . .
C25 C 0.6696(4) 0.3980(5) 0.8094(4) 0.0709(18) Uani 1 1 d . . .
H25 H 0.6905 0.4652 0.8309 0.085 Uiso 1 1 d R . .
C26 C 0.7066(4) 0.3067(5) 0.8445(3) 0.0605(16) Uani 1 1 d . . .
H26 H 0.7536 0.3116 0.8901 0.073 Uiso 1 1 d R . .
C27 C 0.6777(3) 0.2071(4) 0.8148(3) 0.0425(12) Uani 1 1 d . . .
C28 C 0.7228(3) 0.1106(4) 0.8535(3) 0.0503(13) Uani 1 1 d . . .
H28 H 0.6880 0.0527 0.8304 0.060 Uiso 1 1 d R . .
C29 C 0.7439(4) 0.1084(6) 0.9383(3) 0.0726(18) Uani 1 1 d . . .
H29A H 0.7715 0.0440 0.9587 0.087 Uiso 1 1 d R . .
H29B H 0.6973 0.1124 0.9488 0.087 Uiso 1 1 d R . .
H29C H 0.7776 0.1673 0.9613 0.087 Uiso 1 1 d R . .
C30 C 0.7961(4) 0.0973(6) 0.8373(4) 0.085(2) Uani 1 1 d . . .
H30A H 0.8240 0.0347 0.8616 0.102 Uiso 1 1 d R . .
H30B H 0.8295 0.1575 0.8565 0.102 Uiso 1 1 d R . .
H30C H 0.7812 0.0920 0.7837 0.102 Uiso 1 1 d R . .
C31 C 0.5934(3) 0.0655(4) 0.6578(3) 0.0370(11) Uani 1 1 d . . .
C32 C 0.6445(3) 0.1121(5) 0.6291(3) 0.0496(14) Uani 1 1 d . . .
H32 H 0.6715 0.1759 0.6520 0.060 Uiso 1 1 d R . .
C33 C 0.6567(3) 0.0665(6) 0.5687(3) 0.0599(17) Uani 1 1 d . . .
H33 H 0.6909 0.1002 0.5488 0.072 Uiso 1 1 d R . .
C34 C 0.6196(4) -0.0260(5) 0.5365(3) 0.0596(16) Uani 1 1 d . . .
H34 H 0.6294 -0.0567 0.4955 0.072 Uiso 1 1 d R . .
C35 C 0.5696(3) -0.0747(5) 0.5634(3) 0.0519(14) Uani 1 1 d . . .
H35 H 0.5427 -0.1396 0.5432 0.062 Uiso 1 1 d R . .
C36 C 0.5583(3) -0.0269(4) 0.6215(3) 0.0413(12) Uani 1 1 d . . .
C37 C 0.4971(3) 0.1326(4) 0.8428(3) 0.0512(14) Uani 1 1 d . . .
H37A H 0.4789 0.0994 0.8776 0.061 Uiso 1 1 d R . .
H37B H 0.5493 0.1602 0.8701 0.061 Uiso 1 1 d R . .
C38 C 0.4509(5) 0.2303(6) 0.8298(4) 0.095(2) Uani 1 1 d . . .
H38 H 0.4560 0.2648 0.7876 0.114 Uiso 1 1 d R . .
C39 C 0.3614(5) 0.2078(7) 0.8096(5) 0.100(3) Uani 1 1 d . . .
H39A H 0.3322 0.2727 0.7997 0.120 Uiso 1 1 d R . .
H39B H 0.3563 0.1724 0.8515 0.120 Uiso 1 1 d R . .
H39C H 0.3409 0.1637 0.7655 0.120 Uiso 1 1 d R . .
C40 C 0.4794(8) 0.3047(8) 0.8985(6) 0.169(5) Uani 1 1 d . . .
H40A H 0.4481 0.3677 0.8863 0.202 Uiso 1 1 d R . .
H40B H 0.5339 0.3226 0.9124 0.202 Uiso 1 1 d R . .
H40C H 0.4735 0.2694 0.9400 0.202 Uiso 1 1 d R . .
C41 C 0.5739(3) -0.0993(4) 0.8454(3) 0.0536(14) Uani 1 1 d . . .
H41A H 0.6233 -0.0667 0.8762 0.064 Uiso 1 1 d R . .
H41B H 0.5469 -0.1201 0.8768 0.064 Uiso 1 1 d R . .
C42 C 0.6013(4) -0.2029(5) 0.8300(4) 0.076(2) Uani 1 1 d . . .
H42 H 0.5576 -0.2315 0.7877 0.091 Uiso 1 1 d R . .
C43 C 0.6212(6) -0.2822(6) 0.8937(5) 0.125(4) Uani 1 1 d . . .
H43A H 0.6380 -0.3479 0.8802 0.150 Uiso 1 1 d R . .
H43B H 0.5749 -0.2935 0.9038 0.150 Uiso 1 1 d R . .
H43C H 0.6627 -0.2541 0.9380 0.150 Uiso 1 1 d R . .
C44 C 0.6710(5) -0.1906(6) 0.8076(5) 0.101(3) Uani 1 1 d . . .
H44A H 0.6869 -0.2582 0.7961 0.121 Uiso 1 1 d R . .
H44B H 0.7141 -0.1595 0.8492 0.121 Uiso 1 1 d R . .
H44C H 0.6567 -0.1457 0.7640 0.121 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
N2 Zr1 N1 139.00(14) . . ?
N2 Zr1 C37 97.88(17) . . ?
N1 Zr1 C37 109.36(17) . . ?
N2 Zr1 C41 108.44(17) . . ?
N1 Zr1 C41 99.20(18) . . ?
C37 Zr1 C41 95.1(2) . . ?
N2 Zr1 F2 68.60(12) . . ?
N1 Zr1 F2 78.53(11) . . ?
C37 Zr1 F2 163.97(17) . . ?
C41 Zr1 F2 97.32(17) . . ?
N2 Zr1 F1 81.24(11) . . ?
N1 Zr1 F1 68.74(12) . . ?
C37 Zr1 F1 90.67(17) . . ?
C41 Zr1 F1 167.83(16) . . ?
F2 Zr1 F1 79.07(10) . . ?
C18 F1 Zr1 115.1(3) . . ?
C36 F2 Zr1 115.8(3) . . ?
C13 N1 C1 115.1(4) . . ?
C13 N1 Zr1 123.8(3) . . ?
C1 N1 Zr1 121.0(3) . . ?
C31 N2 C19 114.2(4) . . ?
C31 N2 Zr1 123.4(3) . . ?
C19 N2 Zr1 122.4(3) . . ?
C2 C1 C9 120.4(4) . . ?
C2 C1 N1 120.5(4) . . ?
C9 C1 N1 119.1(4) . . ?
C6 C2 C1 118.2(5) . . ?
C6 C2 C3 117.7(5) . . ?
C1 C2 C3 124.0(4) . . ?
C2 C3 C5 112.7(5) . . ?
C2 C3 C4 111.5(5) . . ?
C5 C3 C4 109.4(5) . . ?
C2 C3 H3 106.5 . . ?
C5 C3 H3 108.2 . . ?
C4 C3 H3 108.3 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 108.6 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 110.3 . . ?
C3 C5 H5B 108.2 . . ?
H5A C5 H5B 109.4 . . ?
C3 C5 H5C 110.0 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.6 . . ?
C2 C6 C7 121.1(5) . . ?
C2 C6 H6 119.6 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.8(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C1 118.5(5) . . ?
C8 C9 C10 119.5(5) . . ?
C1 C9 C10 122.0(5) . . ?
C9 C10 C12 110.3(5) . . ?
C9 C10 C11 113.8(5) . . ?
C12 C10 C11 110.2(5) . . ?
C9 C10 H10 106.7 . . ?
C12 C10 H10 108.7 . . ?
C11 C10 H10 106.9 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 108.5 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.9 . . ?
C10 C12 H12B 108.6 . . ?
H12A C12 H12B 109.6 . . ?
C10 C12 H12C 109.8 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 114.4(5) . . ?
C18 C13 N1 118.5(4) . . ?
C14 C13 N1 127.1(5) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 H17 123.5 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 126.6(5) . . ?
C17 C18 F1 119.5(5) . . ?
C13 C18 F1 113.9(4) . . ?
C20 C19 C27 121.1(4) . . ?
C20 C19 N2 120.0(4) . . ?
C27 C19 N2 118.9(4) . . ?
C24 C20 C19 118.0(5) . . ?
C24 C20 C21 118.4(5) . . ?
C19 C20 C21 123.6(5) . . ?
C22 C21 C20 113.2(4) . . ?
C22 C21 C23 110.0(5) . . ?
C20 C21 C23 110.5(4) . . ?
C22 C21 H21 108.6 . . ?
C20 C21 H21 106.3 . . ?
C23 C21 H21 108.1 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.9 . . ?
H22A C22 H22C 109.6 . . ?
H22B C22 H22C 109.6 . . ?
C21 C23 H23A 109.6 . . ?
C21 C23 H23B 110.6 . . ?
H23A C23 H23B 109.4 . . ?
C21 C23 H23C 108.3 . . ?
H23A C23 H23C 109.4 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 121.5(6) . . ?
C25 C24 H24 119.7 . . ?
C20 C24 H24 118.8 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 121.6(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C19 117.7(5) . . ?
C26 C27 C28 119.1(5) . . ?
C19 C27 C28 123.1(5) . . ?
C27 C28 C30 110.8(5) . . ?
C27 C28 C29 113.7(5) . . ?
C30 C28 C29 110.6(5) . . ?
C27 C28 H28 104.9 . . ?
C30 C28 H28 107.9 . . ?
C29 C28 H28 108.7 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.4 . . ?
C28 C29 H29C 108.8 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.4 . . ?
C28 C30 H30A 110.0 . . ?
C28 C30 H30B 108.8 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.6 . . ?
C36 C31 N2 117.9(4) . . ?
C36 C31 C32 114.4(4) . . ?
N2 C31 C32 127.7(5) . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 117.1(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 123.4 . . ?
C35 C36 F2 119.4(5) . . ?
C35 C36 C31 126.7(5) . . ?
F2 C36 C31 114.0(4) . . ?
C38 C37 Zr1 129.0(5) . . ?
C38 C37 H37A 98.5 . . ?
Zr1 C37 H37A 109.1 . . ?
C38 C37 H37B 100.0 . . ?
Zr1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.4 . . ?
C37 C38 C40 113.3(7) . . ?
C37 C38 C39 111.9(6) . . ?
C40 C38 C39 107.0(8) . . ?
C37 C38 H38 106.4 . . ?
C40 C38 H38 109.4 . . ?
C39 C38 H38 108.8 . . ?
C38 C39 H39A 110.3 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 109.4 . . ?
C38 C39 H39C 109.4 . . ?
H39A C39 H39C 109.4 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.6 . . ?
C38 C40 H40B 110.3 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 108.4 . . ?
H40A C40 H40C 109.6 . . ?
H40B C40 H40C 109.4 . . ?
C42 C41 Zr1 126.3(4) . . ?
C42 C41 H41A 101.0 . . ?
Zr1 C41 H41A 109.2 . . ?
C42 C41 H41B 100.7 . . ?
Zr1 C41 H41B 109.2 . . ?
H41A C41 H41B 109.4 . . ?
C41 C42 C43 114.8(7) . . ?
C41 C42 C44 111.1(6) . . ?
C43 C42 C44 109.8(6) . . ?
C41 C42 H42 105.5 . . ?
C43 C42 H42 106.6 . . ?
C44 C42 H42 108.6 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 109.6 . . ?
C42 C43 H43C 108.8 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.6 . . ?
C42 C44 H44A 110.1 . . ?
C42 C44 H44B 108.7 . . ?
H44A C44 H44B 109.4 . . ?
C42 C44 H44C 109.9 . . ?
H44A C44 H44C 109.3 . . ?
H44B C44 H44C 109.4 . . ?
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 N2 2.159(4) . ?
Zr1 N1 2.159(4) . ?
Zr1 C37 2.203(5) . ?
Zr1 C41 2.211(5) . ?
Zr1 F2 2.438(3) . ?
Zr1 F1 2.470(3) . ?
F1 C18 1.396(6) . ?
F2 C36 1.381(5) . ?
N1 C13 1.398(6) . ?
N1 C1 1.442(6) . ?
N2 C31 1.395(6) . ?
N2 C19 1.454(6) . ?
C1 C2 1.406(7) . ?
C1 C9 1.415(7) . ?
C2 C6 1.393(7) . ?
C2 C3 1.515(7) . ?
C3 C5 1.515(8) . ?
C3 C4 1.543(8) . ?
C3 H3 0.9594 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9606 . ?
C4 H4C 0.9593 . ?
C5 H5A 0.9605 . ?
C5 H5B 0.9603 . ?
C5 H5C 0.9594 . ?
C6 C7 1.400(8) . ?
C6 H6 0.9599 . ?
C7 C8 1.345(8) . ?
C7 H7 0.9609 . ?
C8 C9 1.396(8) . ?
C8 H8 0.9608 . ?
C9 C10 1.515(7) . ?
C10 C12 1.527(8) . ?
C10 C11 1.528(8) . ?
C10 H10 0.9611 . ?
C11 H11A 0.9603 . ?
C11 H11B 0.9591 . ?
C11 H11C 0.9598 . ?
C12 H12A 0.9603 . ?
C12 H12B 0.9595 . ?
C12 H12C 0.9608 . ?
C13 C18 1.393(7) . ?
C13 C14 1.397(7) . ?
C14 C15 1.387(8) . ?
C14 H14 0.9601 . ?
C15 C16 1.381(9) . ?
C15 H15 0.9604 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9595 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9598 . ?
C19 C20 1.411(7) . ?
C19 C27 1.412(7) . ?
C20 C24 1.401(7) . ?
C20 C21 1.521(7) . ?
C21 C22 1.518(7) . ?
C21 C23 1.538(8) . ?
C21 H21 0.9598 . ?
C22 H22A 0.9604 . ?
C22 H22B 0.9596 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9611 . ?
C23 H23B 0.9602 . ?
C23 H23C 0.9593 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9604 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9592 . ?
C26 C27 1.402(7) . ?
C26 H26 0.9592 . ?
C27 C28 1.501(7) . ?
C28 C30 1.514(8) . ?
C28 C29 1.521(8) . ?
C28 H28 0.9605 . ?
C29 H29A 0.9603 . ?
C29 H29B 0.9603 . ?
C29 H29C 0.9603 . ?
C30 H30A 0.9607 . ?
C30 H30B 0.9585 . ?
C30 H30C 0.9583 . ?
C31 C36 1.386(7) . ?
C31 C32 1.399(6) . ?
C32 C33 1.397(8) . ?
C32 H32 0.9607 . ?
C33 C34 1.375(9) . ?
C33 H33 0.9597 . ?
C34 C35 1.373(8) . ?
C34 H34 0.9598 . ?
C35 C36 1.360(7) . ?
C35 H35 0.9603 . ?
C37 C38 1.469(9) . ?
C37 H37A 0.9584 . ?
C37 H37B 0.9611 . ?
C38 C40 1.537(11) . ?
C38 C39 1.565(12) . ?
C38 H38 0.9598 . ?
C39 H39A 0.9609 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9596 . ?
C40 H40A 0.9591 . ?
C40 H40B 0.9596 . ?
C40 H40C 0.9591 . ?
C41 C42 1.480(8) . ?
C41 H41A 0.9609 . ?
C41 H41B 0.9610 . ?
C42 C43 1.514(10) . ?
C42 C44 1.519(11) . ?
C42 H42 0.9601 . ?
C43 H43A 0.9607 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9594 . ?
C44 H44A 0.9606 . ?
C44 H44B 0.9603 . ?
C44 H44C 0.9602 . ?
