#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304727.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_4304727
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         'C38 H48 F2 N2 Zr'
_chemical_formula_sum            'C38 H48 F2 N2 Zr'
_chemical_formula_weight         662.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.5730(10)
_cell_angle_beta                 105.8670(10)
_cell_angle_gamma                91.7950(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7396(2)
_cell_length_b                   16.7097(3)
_cell_length_c                   17.8080(4)
_cell_measurement_reflns_used    51825
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3490.07(12)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35399
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0600
_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)+(0.1211P)²+12.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                8573
_reflns_number_total             12304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702293d-file002_4.cif
_cod_data_source_block           7484
_cod_original_cell_volume        3490.07(11)
_cod_database_code               4304727
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.00173(3) 0.25036(3) -0.00253(2) 0.02873(14) Uani 1 1 d . . .
Zr2 Zr 0.50921(3) 0.25106(2) -0.49633(2) 0.02624(14) Uani 1 1 d . . .
F1 F 0.1164(2) 0.37966(18) 0.08734(17) 0.0479(7) Uani 1 1 d . . .
F2 F 0.1320(3) 0.1687(2) 0.05775(19) 0.0560(9) Uani 1 1 d . . .
F3 F 0.3589(2) 0.13777(17) -0.56854(17) 0.0452(7) Uani 1 1 d . . .
F4 F 0.3944(2) 0.31997(19) -0.58809(16) 0.0465(7) Uani 1 1 d . . .
N1 N -0.0256(3) 0.2838(2) 0.1155(2) 0.0273(8) Uani 1 1 d . . .
N2 N 0.1300(3) 0.2387(2) -0.0575(2) 0.0275(8) Uani 1 1 d . . .
N3 N 0.3777(3) 0.2637(2) -0.4408(2) 0.0252(7) Uani 1 1 d . . .
N4 N 0.5436(3) 0.2219(2) -0.6114(2) 0.0247(7) Uani 1 1 d . . .
C1 C -0.0910(4) 0.2274(3) 0.1392(3) 0.0306(10) Uani 1 1 d . . .
C2 C -0.0391(4) 0.1819(3) 0.1917(3) 0.0372(11) Uani 1 1 d . . .
C3 C 0.0839(4) 0.1914(3) 0.2298(3) 0.0436(12) Uani 1 1 d . . .
H3 H 0.1172 0.2281 0.2058 0.052 Uiso 1 1 calc R . .
C4 C 0.1322(6) 0.1079(4) 0.2124(4) 0.0668(18) Uani 1 1 d . . .
H4A H 0.2104 0.1171 0.2362 0.100 Uiso 1 1 calc R . .
H4B H 0.1152 0.0834 0.1545 0.100 Uiso 1 1 calc R . .
H4C H 0.1011 0.0707 0.2354 0.100 Uiso 1 1 calc R . .
C5 C 0.1156(5) 0.2331(4) 0.3222(3) 0.0570(15) Uani 1 1 d . . .
H5A H 0.1941 0.2392 0.3445 0.085 Uiso 1 1 calc R . .
H5B H 0.0829 0.1988 0.3472 0.085 Uiso 1 1 calc R . .
H5C H 0.0896 0.2871 0.3327 0.085 Uiso 1 1 calc R . .
C6 C -0.1054(5) 0.1275(3) 0.2113(3) 0.0477(13) Uani 1 1 d . . .
H6 H -0.0725 0.0964 0.2457 0.057 Uiso 1 1 calc R . .
C7 C -0.2189(5) 0.1183(3) 0.1809(3) 0.0543(15) Uani 1 1 d . . .
H7 H -0.2615 0.0818 0.1949 0.065 Uiso 1 1 calc R . .
C8 C -0.2675(4) 0.1638(4) 0.1299(3) 0.0503(14) Uani 1 1 d . . .
H8 H -0.3436 0.1575 0.1094 0.060 Uiso 1 1 calc R . .
C9 C -0.2066(4) 0.2191(3) 0.1077(3) 0.0378(11) Uani 1 1 d . . .
C10 C -0.2652(4) 0.2706(4) 0.0548(4) 0.0566(16) Uani 1 1 d . . .
H10 H -0.2127 0.2887 0.0297 0.068 Uiso 1 1 calc R . .
C11 C -0.3634(6) 0.2242(5) -0.0131(4) 0.089(3) Uani 1 1 d . . .
H11A H -0.3960 0.2610 -0.0438 0.134 Uiso 1 1 calc R . .
H11B H -0.4159 0.2039 0.0091 0.134 Uiso 1 1 calc R . .
H11C H -0.3412 0.1778 -0.0483 0.134 Uiso 1 1 calc R . .
C12 C -0.2963(5) 0.3491(4) 0.1064(5) 0.079(2) Uani 1 1 d . . .
H12A H -0.3329 0.3814 0.0719 0.119 Uiso 1 1 calc R . .
H12B H -0.2312 0.3818 0.1454 0.119 Uiso 1 1 calc R . .
H12C H -0.3446 0.3338 0.1346 0.119 Uiso 1 1 calc R . .
C13 C 0.0153(4) 0.3610(3) 0.1733(3) 0.0311(10) Uani 1 1 d . . .
C14 C -0.0146(4) 0.3941(3) 0.2452(3) 0.0399(11) Uani 1 1 d . . .
H14 H -0.0646 0.3629 0.2587 0.048 Uiso 1 1 calc R . .
C15 C 0.0311(4) 0.4737(3) 0.2959(3) 0.0473(13) Uani 1 1 d . . .
H15 H 0.0118 0.4944 0.3437 0.057 Uiso 1 1 calc R . .
C16 C 0.1035(5) 0.5225(3) 0.2778(4) 0.0538(14) Uani 1 1 d . . .
H16 H 0.1321 0.5756 0.3125 0.065 Uiso 1 1 calc R . .
C17 C 0.1337(4) 0.4920(3) 0.2075(3) 0.0497(13) Uani 1 1 d . . .
H17 H 0.1830 0.5234 0.1936 0.060 Uiso 1 1 calc R . .
C18 C 0.0880(4) 0.4136(3) 0.1593(3) 0.0367(11) Uani 1 1 d . . .
C19 C -0.0926(4) 0.3378(4) -0.0632(3) 0.0516(14) Uani 1 1 d . . .
H19A H -0.0857 0.3269 -0.1173 0.077 Uiso 1 1 calc R . .
H19B H -0.0626 0.3943 -0.0325 0.077 Uiso 1 1 calc R . .
H19C H -0.1687 0.3301 -0.0661 0.077 Uiso 1 1 calc R . .
C20 C -0.1059(5) 0.1280(4) -0.0623(4) 0.0572(16) Uani 1 1 d . . .
H20A H -0.1015 0.1064 -0.1169 0.086 Uiso 1 1 calc R . .
H20B H -0.1807 0.1355 -0.0638 0.086 Uiso 1 1 calc R . .
H20C H -0.0803 0.0892 -0.0320 0.086 Uiso 1 1 calc R . .
C21 C 0.1393(3) 0.2821(3) -0.1155(3) 0.0279(9) Uani 1 1 d . . .
C22 C 0.2161(4) 0.3532(3) -0.0920(3) 0.0334(10) Uani 1 1 d . . .
C23 C 0.2904(4) 0.3884(3) -0.0058(3) 0.0381(11) Uani 1 1 d . . .
H23 H 0.2712 0.3550 0.0271 0.046 Uiso 1 1 calc R . .
C24 C 0.4124(4) 0.3827(4) -0.0003(4) 0.0586(16) Uani 1 1 d . . .
H24A H 0.4562 0.4047 0.0555 0.088 Uiso 1 1 calc R . .
H24B H 0.4334 0.4146 -0.0324 0.088 Uiso 1 1 calc R . .
H24C H 0.4237 0.3253 -0.0205 0.088 Uiso 1 1 calc R . .
C25 C 0.2747(5) 0.4791(3) 0.0320(4) 0.0547(14) Uani 1 1 d . . .
H25A H 0.3226 0.4987 0.0868 0.082 Uiso 1 1 calc R . .
H25B H 0.1998 0.4824 0.0327 0.082 Uiso 1 1 calc R . .
H25C H 0.2917 0.5132 0.0003 0.082 Uiso 1 1 calc R . .
C26 C 0.2233(4) 0.3934(3) -0.1496(3) 0.0429(12) Uani 1 1 d . . .
H26 H 0.2740 0.4404 -0.1344 0.051 Uiso 1 1 calc R . .
C27 C 0.1572(5) 0.3652(3) -0.2282(3) 0.0486(13) Uani 1 1 d . . .
H27 H 0.1631 0.3930 -0.2659 0.058 Uiso 1 1 calc R . .
C28 C 0.0815(4) 0.2953(4) -0.2519(3) 0.0457(13) Uani 1 1 d . . .
H28 H 0.0370 0.2767 -0.3056 0.055 Uiso 1 1 calc R . .
C29 C 0.0709(4) 0.2525(3) -0.1971(3) 0.0361(11) Uani 1 1 d . . .
C30 C -0.0111(4) 0.1756(4) -0.2253(3) 0.0494(14) Uani 1 1 d . . .
H30 H -0.0293 0.1690 -0.1771 0.059 Uiso 1 1 calc R . .
C31 C -0.1182(5) 0.1803(4) -0.2868(4) 0.081(2) Uani 1 1 d . . .
H31A H -0.1662 0.1298 -0.3006 0.122 Uiso 1 1 calc R . .
H31B H -0.1036 0.1869 -0.3350 0.122 Uiso 1 1 calc R . .
H31C H -0.1525 0.2272 -0.2637 0.122 Uiso 1 1 calc R . .
C32 C 0.0385(6) 0.0976(4) -0.2597(4) 0.0706(19) Uani 1 1 d . . .
H32A H -0.0150 0.0496 -0.2765 0.106 Uiso 1 1 calc R . .
H32B H 0.1014 0.0908 -0.2185 0.106 Uiso 1 1 calc R . .
H32C H 0.0605 0.1030 -0.3057 0.106 Uiso 1 1 calc R . .
C33 C 0.2090(4) 0.1845(3) -0.0425(3) 0.0325(10) Uani 1 1 d . . .
C34 C 0.2885(4) 0.1629(3) -0.0833(3) 0.0400(11) Uani 1 1 d . . .
H34 H 0.2939 0.1872 -0.1235 0.048 Uiso 1 1 calc R . .
C35 C 0.3590(4) 0.1050(3) -0.0635(3) 0.0503(14) Uani 1 1 d . . .
H35 H 0.4107 0.0910 -0.0915 0.060 Uiso 1 1 calc R . .
C36 C 0.3554(5) 0.0676(4) -0.0041(4) 0.0549(15) Uani 1 1 d . . .
H36 H 0.4038 0.0292 0.0079 0.066 Uiso 1 1 calc R . .
C37 C 0.2786(5) 0.0885(4) 0.0373(4) 0.0582(16) Uani 1 1 d . . .
H37 H 0.2733 0.0641 0.0775 0.070 Uiso 1 1 calc R . .
C38 C 0.2105(4) 0.1460(3) 0.0175(3) 0.0394(11) Uani 1 1 d . . .
C39 C 0.3840(3) 0.3369(2) -0.3732(3) 0.0268(9) Uani 1 1 d . . .
C40 C 0.4435(4) 0.3386(3) -0.2939(3) 0.0307(10) Uani 1 1 d . . .
C41 C 0.4900(4) 0.2620(3) -0.2728(3) 0.0364(11) Uani 1 1 d . . .
H41 H 0.4803 0.2181 -0.3240 0.044 Uiso 1 1 calc R . .
C42 C 0.6119(4) 0.2779(4) -0.2273(4) 0.0546(14) Uani 1 1 d . . .
H42A H 0.6369 0.2278 -0.2155 0.082 Uiso 1 1 calc R . .
H42B H 0.6242 0.3218 -0.1772 0.082 Uiso 1 1 calc R . .
H42C H 0.6518 0.2943 -0.2604 0.082 Uiso 1 1 calc R . .
C43 C 0.4246(5) 0.2299(3) -0.2242(3) 0.0463(13) Uani 1 1 d . . .
H43A H 0.4541 0.1814 -0.2113 0.070 Uiso 1 1 calc R . .
H43B H 0.3490 0.2154 -0.2562 0.070 Uiso 1 1 calc R . .
H43C H 0.4298 0.2728 -0.1747 0.070 Uiso 1 1 calc R . .
C44 C 0.4572(4) 0.4130(3) -0.2317(3) 0.0406(11) Uani 1 1 d . . .
H44 H 0.4978 0.4153 -0.1790 0.049 Uiso 1 1 calc R . .
C45 C 0.3479(4) 0.4797(3) -0.3233(3) 0.0417(12) Uani 1 1 d . . .
H45 H 0.3150 0.5265 -0.3324 0.050 Uiso 1 1 calc R . .
C46 C 0.4123(5) 0.4831(3) -0.2463(3) 0.0481(13) Uani 1 1 d . . .
H46 H 0.4255 0.5327 -0.2043 0.058 Uiso 1 1 calc R . .
C47 C 0.3312(4) 0.4067(3) -0.3882(3) 0.0313(10) Uani 1 1 d . . .
C48 C 0.2570(4) 0.4054(3) -0.4712(3) 0.0368(11) Uani 1 1 d . . .
H48 H 0.2586 0.3514 -0.5096 0.044 Uiso 1 1 calc R . .
C49 C 0.1378(4) 0.4125(4) -0.4693(4) 0.0538(14) Uani 1 1 d . . .
H49A H 0.1139 0.3686 -0.4503 0.081 Uiso 1 1 calc R . .
H49B H 0.0914 0.4077 -0.5232 0.081 Uiso 1 1 calc R . .
H49C H 0.1335 0.4657 -0.4332 0.081 Uiso 1 1 calc R . .
C50 C 0.2957(5) 0.4734(3) -0.5026(3) 0.0504(13) Uani 1 1 d . . .
H50A H 0.2470 0.4700 -0.5553 0.076 Uiso 1 1 calc R . .
H50B H 0.3686 0.4662 -0.5066 0.076 Uiso 1 1 calc R . .
H50C H 0.2960 0.5272 -0.4655 0.076 Uiso 1 1 calc R . .
C51 C 0.2865(3) 0.2049(3) -0.4644(2) 0.0258(9) Uani 1 1 d . . .
C52 C 0.2021(4) 0.2061(3) -0.4279(3) 0.0371(11) Uani 1 1 d . . .
H52 H 0.2033 0.2504 -0.3829 0.045 Uiso 1 1 calc R . .
C53 C 0.1168(4) 0.1420(3) -0.4581(3) 0.0456(13) Uani 1 1 d . . .
H53 H 0.0612 0.1446 -0.4331 0.055 Uiso 1 1 calc R . .
C54 C 0.1118(4) 0.0739(3) -0.5247(3) 0.0471(13) Uani 1 1 d . . .
H54 H 0.0542 0.0311 -0.5439 0.057 Uiso 1 1 calc R . .
C55 C 0.1940(4) 0.0713(3) -0.5618(3) 0.0433(12) Uani 1 1 d . . .
H55 H 0.1939 0.0266 -0.6062 0.052 Uiso 1 1 calc R . .
C56 C 0.2756(4) 0.1363(3) -0.5312(3) 0.0336(10) Uani 1 1 d . . .
C57 C 0.6088(4) 0.3709(3) -0.4214(3) 0.0450(13) Uani 1 1 d . . .
H57A H 0.5960 0.3867 -0.3690 0.068 Uiso 1 1 calc R . .
H57B H 0.5884 0.4134 -0.4481 0.068 Uiso 1 1 calc R . .
H57C H 0.6852 0.3648 -0.4147 0.068 Uiso 1 1 calc R . .
C58 C 0.6084(4) 0.1615(4) -0.4457(3) 0.0482(13) Uani 1 1 d . . .
H58A H 0.6030 0.1660 -0.3921 0.072 Uiso 1 1 calc R . .
H58B H 0.6838 0.1738 -0.4428 0.072 Uiso 1 1 calc R . .
H58C H 0.5817 0.1057 -0.4803 0.072 Uiso 1 1 calc R . .
C59 C 0.6228(4) 0.1639(3) -0.6268(3) 0.0288(9) Uani 1 1 d . . .
C60 C 0.5876(4) 0.0787(3) -0.6649(3) 0.0319(10) Uani 1 1 d . . .
C61 C 0.4671(4) 0.0443(3) -0.7036(3) 0.0369(11) Uani 1 1 d . . .
H61 H 0.4230 0.0909 -0.6935 0.044 Uiso 1 1 calc R . .
C62 C 0.4413(5) 0.0072(3) -0.7948(3) 0.0516(14) Uani 1 1 d . . .
H62A H 0.3648 -0.0136 -0.8176 0.077 Uiso 1 1 calc R . .
H62B H 0.4849 -0.0378 -0.8062 0.077 Uiso 1 1 calc R . .
H62C H 0.4577 0.0495 -0.8185 0.077 Uiso 1 1 calc R . .
C63 C 0.4336(5) -0.0212(3) -0.6661(4) 0.0558(15) Uani 1 1 d . . .
H63A H 0.4492 0.0028 -0.6083 0.084 Uiso 1 1 calc R . .
H63B H 0.4742 -0.0683 -0.6768 0.084 Uiso 1 1 calc R . .
H63C H 0.3564 -0.0391 -0.6898 0.084 Uiso 1 1 calc R . .
C64 C 0.6678(4) 0.0232(3) -0.6685(3) 0.0413(12) Uani 1 1 d . . .
H64 H 0.6462 -0.0337 -0.6927 0.050 Uiso 1 1 calc R . .
C65 C 0.7776(4) 0.0517(3) -0.6368(3) 0.0494(13) Uani 1 1 d . . .
H65 H 0.8293 0.0137 -0.6377 0.059 Uiso 1 1 calc R . .
C66 C 0.8118(4) 0.1355(3) -0.6039(3) 0.0409(12) Uani 1 1 d . . .
H66 H 0.8866 0.1538 -0.5848 0.049 Uiso 1 1 calc R . .
C67 C 0.7363(4) 0.1937(3) -0.5985(3) 0.0326(10) Uani 1 1 d . . .
C68 C 0.7773(4) 0.2859(3) -0.5661(3) 0.0373(11) Uani 1 1 d . . .
H68 H 0.7143 0.3166 -0.5606 0.045 Uiso 1 1 calc R . .
C69 C 0.8246(5) 0.3143(3) -0.6268(4) 0.0559(15) Uani 1 1 d . . .
H69A H 0.8503 0.3729 -0.6052 0.084 Uiso 1 1 calc R . .
H69B H 0.7683 0.3046 -0.6778 0.084 Uiso 1 1 calc R . .
H69C H 0.8845 0.2833 -0.6352 0.084 Uiso 1 1 calc R . .
C70 C 0.8615(4) 0.3077(4) -0.4824(3) 0.0568(15) Uani 1 1 d . . .
H70A H 0.8848 0.3666 -0.4639 0.085 Uiso 1 1 calc R . .
H70B H 0.9237 0.2775 -0.4858 0.085 Uiso 1 1 calc R . .
H70C H 0.8291 0.2926 -0.4446 0.085 Uiso 1 1 calc R . .
C71 C 0.4914(3) 0.2530(3) -0.6762(3) 0.0285(9) Uani 1 1 d . . .
C72 C 0.5112(4) 0.2382(3) -0.7520(3) 0.0398(11) Uani 1 1 d . . .
H72 H 0.5641 0.2039 -0.7640 0.048 Uiso 1 1 calc R . .
C73 C 0.4521(5) 0.2746(3) -0.8087(3) 0.0485(13) Uani 1 1 d . . .
H73 H 0.4656 0.2636 -0.8590 0.058 Uiso 1 1 calc R . .
C74 C 0.3739(5) 0.3266(4) -0.7935(3) 0.0528(14) Uani 1 1 d . . .
H74 H 0.3352 0.3503 -0.8330 0.063 Uiso 1 1 calc R . .
C75 C 0.3539(4) 0.3431(4) -0.7188(3) 0.0501(14) Uani 1 1 d . . .
H75 H 0.3020 0.3782 -0.7063 0.060 Uiso 1 1 calc R . .
C76 C 0.4124(4) 0.3062(3) -0.6644(3) 0.0341(10) Uani 1 1 d . . .
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'
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zr1 N2 139.62(13) . . ?
N1 Zr1 C19 104.13(17) . . ?
N2 Zr1 C19 98.91(17) . . ?
N1 Zr1 C20 101.98(17) . . ?
N2 Zr1 C20 103.84(18) . . ?
C19 Zr1 C20 104.3(2) . . ?
N1 Zr1 F2 82.75(12) . . ?
N2 Zr1 F2 69.56(11) . . ?
C19 Zr1 F2 167.19(16) . . ?
C20 Zr1 F2 84.4(2) . . ?
N1 Zr1 F1 68.69(11) . . ?
N2 Zr1 F1 81.85(11) . . ?
C19 Zr1 F1 83.22(18) . . ?
C20 Zr1 F1 169.48(17) . . ?
F2 Zr1 F1 89.42(12) . . ?
N4 Zr2 N3 143.27(13) . . ?
N4 Zr2 C58 97.63(16) . . ?
N3 Zr2 C58 104.78(16) . . ?
N4 Zr2 C57 106.37(16) . . ?
N3 Zr2 C57 97.54(16) . . ?
C58 Zr2 C57 101.0(2) . . ?
N4 Zr2 F4 68.64(11) . . ?
N3 Zr2 F4 83.63(11) . . ?
C58 Zr2 F4 163.89(16) . . ?
C57 Zr2 F4 91.24(17) . . ?
N4 Zr2 F3 83.59(11) . . ?
N3 Zr2 F3 68.33(11) . . ?
C58 Zr2 F3 88.98(18) . . ?
C57 Zr2 F3 164.57(15) . . ?
F4 Zr2 F3 81.33(11) . . ?
C18 F1 Zr1 113.3(2) . . ?
C38 F2 Zr1 114.7(2) . . ?
C56 F3 Zr2 115.2(2) . . ?
C76 F4 Zr2 115.7(2) . . ?
C13 N1 C1 115.7(3) . . ?
C13 N1 Zr1 123.3(3) . . ?
C1 N1 Zr1 121.0(3) . . ?
C33 N2 C21 115.4(3) . . ?
C33 N2 Zr1 121.8(3) . . ?
C21 N2 Zr1 122.7(3) . . ?
C51 N3 C39 116.7(3) . . ?
C51 N3 Zr2 124.2(3) . . ?
C39 N3 Zr2 119.0(2) . . ?
C71 N4 C59 115.9(3) . . ?
C71 N4 Zr2 124.5(3) . . ?
C59 N4 Zr2 119.6(2) . . ?
C2 C1 C9 121.2(4) . . ?
C2 C1 N1 120.0(4) . . ?
C9 C1 N1 118.8(4) . . ?
C6 C2 C1 117.8(5) . . ?
C6 C2 C3 119.0(4) . . ?
C1 C2 C3 123.2(4) . . ?
C2 C3 C4 112.4(5) . . ?
C2 C3 C5 111.4(4) . . ?
C4 C3 C5 109.8(4) . . ?
C2 C3 H3 107.7 . . ?
C4 C3 H3 107.7 . . ?
C5 C3 H3 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C2 C6 H6 119.1 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C1 118.0(5) . . ?
C8 C9 C10 119.6(5) . . ?
C1 C9 C10 122.4(4) . . ?
C11 C10 C12 110.4(5) . . ?
C11 C10 C9 114.4(6) . . ?
C12 C10 C9 110.5(5) . . ?
C11 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 N1 118.9(4) . . ?
C18 C13 C14 114.6(4) . . ?
N1 C13 C14 126.4(4) . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C17 C18 C13 127.0(4) . . ?
C17 C18 F1 119.3(4) . . ?
C13 C18 F1 113.7(4) . . ?
Zr1 C19 H19A 109.5 . . ?
Zr1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Zr1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Zr1 C20 H20A 109.5 . . ?
Zr1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Zr1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C29 119.9(4) . . ?
C22 C21 N2 120.5(4) . . ?
C29 C21 N2 119.6(4) . . ?
C26 C22 C21 119.0(4) . . ?
C26 C22 C23 118.5(4) . . ?
C21 C22 C23 122.4(4) . . ?
C22 C23 C25 112.2(4) . . ?
C22 C23 C24 112.4(4) . . ?
C25 C23 C24 109.1(4) . . ?
C22 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C22 C26 H26 119.4 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C21 118.5(4) . . ?
C28 C29 C30 119.9(4) . . ?
C21 C29 C30 121.7(4) . . ?
C31 C30 C32 109.2(5) . . ?
C31 C30 C29 114.7(5) . . ?
C32 C30 C29 111.2(5) . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C29 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 N2 118.4(4) . . ?
C38 C33 C34 115.0(4) . . ?
N2 C33 C34 126.6(4) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 122.6(5) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 118.5(5) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C33 125.9(5) . . ?
C37 C38 F2 120.0(4) . . ?
C33 C38 F2 114.1(4) . . ?
C40 C39 C47 120.5(4) . . ?
C40 C39 N3 120.0(4) . . ?
C47 C39 N3 119.5(4) . . ?
C44 C40 C39 118.3(4) . . ?
C44 C40 C41 119.1(4) . . ?
C39 C40 C41 122.6(4) . . ?
C42 C41 C40 112.9(4) . . ?
C42 C41 C43 110.9(4) . . ?
C40 C41 C43 109.8(4) . . ?
C42 C41 H41 107.6 . . ?
C40 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C40 121.8(5) . . ?
C46 C44 H44 119.1 . . ?
C40 C44 H44 119.1 . . ?
C46 C45 C47 120.9(5) . . ?
C46 C45 H45 119.5 . . ?
C47 C45 H45 119.5 . . ?
C44 C46 C45 119.8(4) . . ?
C44 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C47 C39 118.4(4) . . ?
C45 C47 C48 118.8(4) . . ?
C39 C47 C48 122.8(4) . . ?
C50 C48 C47 112.3(4) . . ?
C50 C48 C49 110.3(4) . . ?
C47 C48 C49 110.8(4) . . ?
C50 C48 H48 107.7 . . ?
C47 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 N3 118.0(4) . . ?
C56 C51 C52 114.5(4) . . ?
N3 C51 C52 127.4(4) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 121.8(5) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C55 C54 C53 118.6(4) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C54 117.8(5) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
C55 C56 C51 126.5(4) . . ?
C55 C56 F3 119.9(4) . . ?
C51 C56 F3 113.6(4) . . ?
Zr2 C57 H57A 109.5 . . ?
Zr2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Zr2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Zr2 C58 H58A 109.5 . . ?
Zr2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Zr2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C67 120.7(4) . . ?
C60 C59 N4 120.0(4) . . ?
C67 C59 N4 119.1(4) . . ?
C64 C60 C59 118.1(4) . . ?
C64 C60 C61 118.9(4) . . ?
C59 C60 C61 123.0(4) . . ?
C62 C61 C60 111.3(4) . . ?
C62 C61 C63 109.7(4) . . ?
C60 C61 C63 111.7(4) . . ?
C62 C61 H61 108.0 . . ?
C60 C61 H61 108.0 . . ?
C63 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 121.0(5) . . ?
C65 C64 H64 119.5 . . ?
C60 C64 H64 119.5 . . ?
C66 C65 C64 120.8(5) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 121.0(5) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C59 118.2(4) . . ?
C66 C67 C68 119.3(4) . . ?
C59 C67 C68 122.5(4) . . ?
C67 C68 C70 112.2(4) . . ?
C67 C68 C69 110.6(4) . . ?
C70 C68 C69 110.7(4) . . ?
C67 C68 H68 107.7 . . ?
C70 C68 H68 107.7 . . ?
C69 C68 H68 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 115.1(4) . . ?
C76 C71 N4 117.3(4) . . ?
C72 C71 N4 127.6(4) . . ?
C73 C72 C71 119.7(5) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 122.5(5) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 118.9(5) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 117.6(5) . . ?
C76 C75 H75 121.2 . . ?
C74 C75 H75 121.2 . . ?
C75 C76 C71 126.2(4) . . ?
C75 C76 F4 119.9(4) . . ?
C71 C76 F4 113.9(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 N1 2.134(3) . ?
Zr1 N2 2.151(3) . ?
Zr1 C19 2.216(5) . ?
Zr1 C20 2.228(5) . ?
Zr1 F2 2.418(3) . ?
Zr1 F1 2.473(3) . ?
Zr2 N4 2.144(3) . ?
Zr2 N3 2.155(3) . ?
Zr2 C58 2.206(5) . ?
Zr2 C57 2.210(5) . ?
Zr2 F4 2.438(3) . ?
Zr2 F3 2.454(3) . ?
F1 C18 1.403(5) . ?
F2 C38 1.388(5) . ?
F3 C56 1.401(5) . ?
F4 C76 1.399(5) . ?
N1 C13 1.394(6) . ?
N1 C1 1.455(5) . ?
N2 C33 1.396(5) . ?
N2 C21 1.439(5) . ?
N3 C51 1.390(5) . ?
N3 C39 1.450(5) . ?
N4 C71 1.403(5) . ?
N4 C59 1.451(5) . ?
C1 C2 1.401(6) . ?
C1 C9 1.413(6) . ?
C2 C6 1.395(7) . ?
C2 C3 1.513(7) . ?
C3 C4 1.533(7) . ?
C3 C5 1.537(7) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.510(7) . ?
C10 C11 1.496(9) . ?
C10 C12 1.520(9) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.375(6) . ?
C13 C14 1.411(6) . ?
C14 C15 1.394(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.408(6) . ?
C21 C29 1.417(6) . ?
C22 C26 1.390(6) . ?
C22 C23 1.512(7) . ?
C23 C25 1.528(7) . ?
C23 C24 1.537(7) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.509(7) . ?
C30 C31 1.517(8) . ?
C30 C32 1.520(9) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.383(6) . ?
C33 C34 1.403(6) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(7) . ?
C37 H37 0.9300 . ?
C39 C40 1.401(6) . ?
C39 C47 1.415(6) . ?
C40 C44 1.394(6) . ?
C40 C41 1.522(6) . ?
C41 C42 1.520(7) . ?
C41 C43 1.531(7) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C46 1.375(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(7) . ?
C45 C47 1.400(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.515(6) . ?
C48 C50 1.518(7) . ?
C48 C49 1.536(7) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.384(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.384(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.378(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.364(6) . ?
C55 H55 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.401(6) . ?
C59 C67 1.419(6) . ?
C60 C64 1.404(6) . ?
C60 C61 1.522(6) . ?
C61 C62 1.511(7) . ?
C61 C63 1.531(7) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.372(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.369(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.393(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.511(6) . ?
C68 C70 1.521(7) . ?
C68 C69 1.540(7) . ?
C68 H68 0.9800 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C76 1.386(6) . ?
C71 C72 1.398(6) . ?
C72 C73 1.379(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.377(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.381(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.352(6) . ?
C75 H75 0.9300 . ?
