#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124396.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_4124396
loop_
_publ_author_name
'Normand, Adrien T.'
'Daniliuc, Constantin G.'
'Wibbeling, Birgit'
'Kehr, Gerald'
'Le Gendre, Pierre'
'Erker, Gerhard'
_publ_section_title
;
 Phosphido- and Amidozirconocene Cation-Based Frustrated Lewis Pair
 Chemistry.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150811081316009
_journal_paper_doi               10.1021/jacs.5b06551
_journal_year                    2015
_chemical_formula_sum            'C84 H62 B2 F30 N2 O4 Zr2'
_chemical_formula_weight         1937.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.9310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1961(4)
_cell_length_b                   15.6264(2)
_cell_length_c                   22.4599(3)
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     8337.2(2)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0532
_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)+(0.0693P)²+22.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5983
_reflns_number_total             7061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06551_si_002.cif
_cod_data_source_block           erk7935
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4124396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1 O 0.02829(10) -0.06245(15) 0.43651(11) 0.0392(5) Uani 1 1 d . A .
O2 O 0.01238(10) -0.10741(16) 0.52088(11) 0.0420(6) Uani 1 1 d . . .
N1 N 0.03702(12) -0.20403(18) 0.46277(14) 0.0375(6) Uani 1 1 d . A .
C1 C 0.1394(2) 0.1404(3) 0.5114(2) 0.0693(14) Uani 1 1 d . A .
H1 H 0.1465 0.1907 0.4931 0.083 Uiso 1 1 calc R . .
C2 C 0.11497(19) 0.1360(3) 0.5538(2) 0.0671(13) Uani 1 1 d . A .
H2 H 0.1022 0.1831 0.5699 0.081 Uiso 1 1 calc R . .
C3 C 0.11180(18) 0.0511(4) 0.56969(19) 0.0630(13) Uani 1 1 d . A .
H3 H 0.0963 0.0304 0.5978 0.076 Uiso 1 1 calc R . .
C4 C 0.13551(17) 0.0027(3) 0.5366(2) 0.0593(12) Uani 1 1 d . A .
H4 H 0.1398 -0.0571 0.5387 0.071 Uiso 1 1 calc R . .
C5 C 0.15193(17) 0.0581(4) 0.4997(2) 0.0667(13) Uani 1 1 d . A .
H5 H 0.1687 0.0423 0.4717 0.080 Uiso 1 1 calc R . .
Zr1 Zr 0.048393(13) 0.06800(2) 0.449501(15) 0.03536(14) Uani 1 1 d D . .
C6 C 0.0448(6) 0.0653(9) 0.3367(5) 0.053(3) Uani 0.576(13) 1 d PDU A 1
H6 H 0.0666 0.0238 0.3278 0.063 Uiso 0.576(13) 1 calc PR A 1
C7 C -0.0113(6) 0.0550(8) 0.3280(4) 0.053(3) Uani 0.576(13) 1 d PDU A 1
H7 H -0.0335 0.0056 0.3125 0.064 Uiso 0.576(13) 1 calc PR A 1
C8 C -0.0280(4) 0.1308(9) 0.3465(4) 0.056(3) Uani 0.576(13) 1 d PDU A 1
H8 H -0.0638 0.1422 0.3447 0.067 Uiso 0.576(13) 1 calc PR A 1
C9 C 0.0179(6) 0.1882(6) 0.3684(5) 0.057(3) Uani 0.576(13) 1 d PDU A 1
H9 H 0.0182 0.2435 0.3850 0.069 Uiso 0.576(13) 1 calc PR A 1
C10 C 0.0630(4) 0.1489(9) 0.3613(5) 0.058(3) Uani 0.576(13) 1 d PDU A 1
H10 H 0.0984 0.1732 0.3708 0.070 Uiso 0.576(13) 1 calc PR A 1
C6A C 0.0683(5) 0.1019(13) 0.3530(6) 0.053(3) Uani 0.424(13) 1 d PDU A 2
H6A H 0.1050 0.0930 0.3564 0.063 Uiso 0.424(13) 1 calc PR A 2
C7A C 0.0250(8) 0.0418(8) 0.3306(5) 0.046(3) Uani 0.424(13) 1 d PDU A 2
H7A H 0.0268 -0.0144 0.3167 0.056 Uiso 0.424(13) 1 calc PR A 2
C8A C -0.0220(6) 0.0825(12) 0.3329(6) 0.049(4) Uani 0.424(13) 1 d PDU A 2
H8A H -0.0577 0.0574 0.3201 0.059 Uiso 0.424(13) 1 calc PR A 2
C9A C -0.0080(8) 0.1650(10) 0.3570(6) 0.053(4) Uani 0.424(13) 1 d PDU A 2
H9A H -0.0324 0.2044 0.3633 0.064 Uiso 0.424(13) 1 calc PR A 2
C10A C 0.0484(9) 0.1797(10) 0.3702(7) 0.065(4) Uani 0.424(13) 1 d PDU A 2
H10A H 0.0690 0.2301 0.3869 0.078 Uiso 0.424(13) 1 calc PR A 2
C11 C 0.02581(13) -0.1236(2) 0.47290(16) 0.0359(7) Uani 1 1 d . . .
C21 C 0.03928(14) -0.2681(2) 0.51112(17) 0.0401(8) Uani 1 1 d . . .
C22 C -0.00724(15) -0.3187(2) 0.49968(19) 0.0448(8) Uani 1 1 d . A .
H22 H -0.0409 -0.3094 0.4620 0.054 Uiso 1 1 calc R . .
C23 C -0.00456(17) -0.3829(3) 0.5434(2) 0.0511(9) Uani 1 1 d . . .
C24 C 0.04554(18) -0.3937(3) 0.5987(2) 0.0548(10) Uani 1 1 d . A .
H24 H 0.0478 -0.4367 0.6290 0.066 Uiso 1 1 calc R . .
C25 C 0.09278(17) -0.3428(3) 0.6110(2) 0.0539(10) Uani 1 1 d . . .
C26 C 0.08897(15) -0.2789(3) 0.56653(19) 0.0479(9) Uani 1 1 d . A .
H26 H 0.1199 -0.2431 0.5741 0.057 Uiso 1 1 calc R . .
C27 C -0.0548(2) -0.4388(3) 0.5310(3) 0.0719(14) Uani 1 1 d . A .
H27A H -0.0876 -0.4031 0.5218 0.108 Uiso 1 1 calc R . .
H27B H -0.0476 -0.4735 0.5695 0.108 Uiso 1 1 calc R . .
H27C H -0.0616 -0.4757 0.4937 0.108 Uiso 1 1 calc R . .
C28 C 0.1469(2) -0.3589(4) 0.6712(3) 0.0836(17) Uani 1 1 d . A .
H28A H 0.1405 -0.3512 0.7103 0.125 Uiso 1 1 calc R . .
H28B H 0.1755 -0.3188 0.6719 0.125 Uiso 1 1 calc R . .
H28C H 0.1596 -0.4169 0.6700 0.125 Uiso 1 1 calc R . .
C31 C 0.05242(16) -0.2301(3) 0.40691(18) 0.0461(9) Uani 1 1 d . . .
C32 C 0.0546(2) -0.3273(3) 0.4042(2) 0.0626(11) Uani 1 1 d . A .
H32A H 0.0624 -0.3443 0.3673 0.094 Uiso 1 1 calc R . .
H32B H 0.0187 -0.3509 0.3989 0.094 Uiso 1 1 calc R . .
H32C H 0.0841 -0.3486 0.4446 0.094 Uiso 1 1 calc R . .
C33 C 0.0066(2) -0.1994(3) 0.34193(19) 0.0637(12) Uani 1 1 d . A .
H33A H 0.0066 -0.1374 0.3406 0.096 Uiso 1 1 calc R . .
H33B H -0.0297 -0.2196 0.3379 0.096 Uiso 1 1 calc R . .
H33C H 0.0138 -0.2218 0.3059 0.096 Uiso 1 1 calc R . .
C34 C 0.11050(18) -0.1924(3) 0.4198(2) 0.0583(11) Uani 1 1 d . A .
H34A H 0.1206 -0.2088 0.3845 0.088 Uiso 1 1 calc R . .
H34B H 0.1385 -0.2141 0.4611 0.088 Uiso 1 1 calc R . .
H34C H 0.1090 -0.1305 0.4218 0.088 Uiso 1 1 calc R . .
B1 B 0.18603(17) 0.3563(3) 0.7705(2) 0.0400(9) Uani 1 1 d . . .
C35 C 0.11802(15) 0.3706(3) 0.7337(2) 0.0536(10) Uani 1 1 d . . .
H35A H 0.1010 0.3243 0.7029 0.080 Uiso 1 1 calc R . .
H35B H 0.1101 0.4246 0.7102 0.080 Uiso 1 1 calc R . .
H35C H 0.1026 0.3716 0.7660 0.080 Uiso 1 1 calc R . .
C41 C 0.20705(14) 0.4407(2) 0.81992(18) 0.0390(8) Uani 1 1 d . . .
F42 F 0.16499(11) 0.38340(16) 0.88616(13) 0.0619(6) Uani 1 1 d . . .
C42 C 0.19006(16) 0.4498(2) 0.87048(19) 0.0454(9) Uani 1 1 d . . .
F43 F 0.17808(13) 0.52548(19) 0.95469(13) 0.0744(8) Uani 1 1 d . . .
C43 C 0.19651(18) 0.5225(3) 0.9071(2) 0.0519(10) Uani 1 1 d . . .
F44 F 0.22633(12) 0.66651(16) 0.92786(13) 0.0707(7) Uani 1 1 d . . .
C44 C 0.22025(17) 0.5940(2) 0.8934(2) 0.0508(10) Uani 1 1 d . . .
F45 F 0.26240(11) 0.65795(14) 0.83037(12) 0.0607(6) Uani 1 1 d . . .
C45 C 0.23838(16) 0.5895(2) 0.84437(19) 0.0444(8) Uani 1 1 d . . .
F46 F 0.25042(9) 0.51818(14) 0.76170(10) 0.0488(5) Uani 1 1 d . . .
C46 C 0.23171(15) 0.5147(2) 0.80963(17) 0.0400(8) Uani 1 1 d . . .
C51 C 0.21741(14) 0.3516(2) 0.71999(17) 0.0387(8) Uani 1 1 d . . .
F52 F 0.13384(10) 0.34900(19) 0.62009(11) 0.0674(7) Uani 1 1 d . . .
C52 C 0.19111(16) 0.3486(2) 0.65214(18) 0.0469(9) Uani 1 1 d . . .
F53 F 0.18888(13) 0.33926(19) 0.54599(11) 0.0733(8) Uani 1 1 d . . .
C53 C 0.21856(18) 0.3439(2) 0.61172(18) 0.0495(9) Uani 1 1 d . . .
F54 F 0.30300(13) 0.33979(18) 0.59942(13) 0.0722(7) Uani 1 1 d . . .
C54 C 0.27532(19) 0.3428(3) 0.6384(2) 0.0529(10) Uani 1 1 d . . .
F55 F 0.36124(10) 0.3432(2) 0.73219(14) 0.0729(7) Uani 1 1 d . . .
C55 C 0.30453(16) 0.3448(3) 0.7053(2) 0.0481(9) Uani 1 1 d . . .
C56 C 0.27541(15) 0.3485(2) 0.74394(17) 0.0426(8) Uani 1 1 d . . .
F56 F 0.30727(9) 0.35217(16) 0.80978(11) 0.0557(6) Uani 1 1 d . . .
C61 C 0.20114(15) 0.2642(2) 0.81028(18) 0.0405(8) Uani 1 1 d . . .
F62 F 0.27166(10) 0.31529(14) 0.91221(11) 0.0564(6) Uani 1 1 d . . .
C62 C 0.23920(16) 0.2505(2) 0.87531(19) 0.0464(9) Uani 1 1 d . . .
F63 F 0.28375(14) 0.16622(18) 0.97119(14) 0.0831(9) Uani 1 1 d . . .
C63 C 0.24696(19) 0.1730(3) 0.9077(2) 0.0563(10) Uani 1 1 d . . .
F64 F 0.22230(16) 0.02752(17) 0.90619(17) 0.0885(9) Uani 1 1 d . . .
C64 C 0.2168(2) 0.1027(3) 0.8753(3) 0.0615(12) Uani 1 1 d . . .
F65 F 0.15003(13) 0.04248(16) 0.77788(17) 0.0803(9) Uani 1 1 d . . .
C65 C 0.18006(19) 0.1109(3) 0.8105(2) 0.0571(11) Uani 1 1 d . . .
F66 F 0.13841(10) 0.19062(15) 0.71476(12) 0.0623(6) Uani 1 1 d . . .
C66 C 0.17401(17) 0.1895(2) 0.7797(2) 0.0481(9) 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
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
C11 O1 Zr1 135.8(2) . .
C11 O2 Zr1 147.9(2) . 5_556
C11 N1 C21 117.6(3) . .
C11 N1 C31 123.1(3) . .
C21 N1 C31 119.1(3) . .
C2 C1 C5 107.9(5) . .
C2 C1 Zr1 75.1(3) . .
C5 C1 Zr1 73.5(2) . .
C2 C1 H1 126.1 . .
C5 C1 H1 126.1 . .
Zr1 C1 H1 117.3 . .
C1 C2 C3 109.1(5) . .
C1 C2 Zr1 73.2(3) . .
C3 C2 Zr1 74.9(2) . .
C1 C2 H2 125.5 . .
C3 C2 H2 125.5 . .
Zr1 C2 H2 118.3 . .
C4 C3 C2 107.3(4) . .
C4 C3 Zr1 73.9(2) . .
C2 C3 Zr1 73.0(2) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
Zr1 C3 H3 118.7 . .
C3 C4 C5 107.7(4) . .
C3 C4 Zr1 74.3(2) . .
C5 C4 Zr1 71.9(2) . .
C3 C4 H4 126.1 . .
C5 C4 H4 126.1 . .
Zr1 C4 H4 119.5 . .
C1 C5 C4 108.0(4) . .
C1 C5 Zr1 74.0(3) . .
C4 C5 Zr1 75.7(2) . .
C1 C5 H5 126.0 . .
C4 C5 H5 126.0 . .
Zr1 C5 H5 116.4 . .
O2 Zr1 O1 98.78(10) 5_556 .
O2 Zr1 C5 136.20(13) 5_556 .
O1 Zr1 C5 99.56(15) . .
O2 Zr1 C1 112.01(16) 5_556 .
O1 Zr1 C1 130.59(15) . .
C5 Zr1 C1 32.50(17) . .
O2 Zr1 C6A 133.7(4) 5_556 .
O1 Zr1 C6A 102.6(5) . .
C5 Zr1 C6A 79.5(3) . .
C1 Zr1 C6A 83.4(4) . .
O2 Zr1 C9A 79.6(4) 5_556 .
O1 Zr1 C9A 116.7(5) . .
C5 Zr1 C9A 124.8(5) . .
C1 Zr1 C9A 106.4(5) . .
C6A Zr1 C9A 54.1(4) . .
O2 Zr1 C10A 104.7(6) 5_556 .
O1 Zr1 C10A 131.1(4) . .
C5 Zr1 C10A 92.3(5) . .
C1 Zr1 C10A 77.9(4) . .
C6A Zr1 C10A 33.6(4) . .
C9A Zr1 C10A 32.6(3) . .
O2 Zr1 C2 84.19(14) 5_556 .
O1 Zr1 C2 125.53(14) . .
C5 Zr1 C2 52.97(17) . .
C1 Zr1 C2 31.68(17) . .
C6A Zr1 C2 114.0(4) . .
C9A Zr1 C2 117.3(4) . .
C10A Zr1 C2 99.3(4) . .
O2 Zr1 C6 129.0(3) 5_556 .
O1 Zr1 C6 86.7(3) . .
C5 Zr1 C6 91.5(3) . .
C1 Zr1 C6 101.1(4) . .
C6A Zr1 C6 18.6(3) . .
C9A Zr1 C6 53.7(4) . .
C10A Zr1 C6 45.4(5) . .
C2 Zr1 C6 132.3(4) . .
O2 Zr1 C8A 89.0(4) 5_556 .
O1 Zr1 C8A 84.9(4) . .
C5 Zr1 C8A 132.0(4) . .
C1 Zr1 C8A 131.2(4) . .
C6A Zr1 C8A 53.2(5) . .
C9A Zr1 C8A 32.2(3) . .
C10A Zr1 C8A 53.8(4) . .
C2 Zr1 C8A 149.5(4) . .
C6 Zr1 C8A 40.7(5) . .
O2 Zr1 C9 87.6(3) 5_556 .
O1 Zr1 C9 130.2(3) . .
C5 Zr1 C9 109.4(4) . .
C1 Zr1 C9 90.1(4) . .
C6A Zr1 C9 47.7(4) . .
C9A Zr1 C9 16.5(3) . .
C10A Zr1 C9 18.3(4) . .
C2 Zr1 C9 104.2(3) . .
C6 Zr1 C9 53.8(3) . .
C8A Zr1 C9 45.6(4) . .
O2 Zr1 C7A 121.1(4) 5_556 .
O1 Zr1 C7A 76.0(3) . .
C5 Zr1 C7A 101.8(4) . .
C1 Zr1 C7A 114.7(4) . .
C6A Zr1 C7A 32.3(3) . .
C9A Zr1 C7A 54.5(4) . .
C10A Zr1 C7A 55.1(4) . .
C2 Zr1 C7A 146.1(4) . .
C6 Zr1 C7A 13.8(3) . .
C8A Zr1 C7A 32.6(3) . .
C9 Zr1 C7A 59.2(4) . .
O2 Zr1 C4 116.21(14) 5_556 .
O1 Zr1 C4 78.81(12) . .
C5 Zr1 C4 32.31(16) . .
C1 Zr1 C4 53.39(17) . .
C6A Zr1 C4 108.0(3) . .
C9A Zr1 C4 157.1(5) . .
C10A Zr1 C4 124.5(5) . .
C2 Zr1 C4 52.80(16) . .
C6 Zr1 C4 114.6(3) . .
C8A Zr1 C4 151.7(4) . .
C9 Zr1 C4 141.1(4) . .
C7A Zr1 C4 119.8(4) . .
O2 Zr1 C10 120.0(3) 5_556 .
O1 Zr1 C10 119.5(4) . .
C5 Zr1 C10 83.6(3) . .
C1 Zr1 C10 77.4(3) . .
C6A Zr1 C10 18.0(3) . .
C9A Zr1 C10 43.1(4) . .
C10A Zr1 C10 16.0(3) . .
C2 Zr1 C10 104.3(3) . .
C6 Zr1 C10 32.9(3) . .
C8A Zr1 C10 54.4(5) . .
C9 Zr1 C10 32.4(3) . .
C7A Zr1 C10 45.0(4) . .
C4 Zr1 C10 115.3(3) . .
O2 Zr1 C7 99.3(4) 5_556 .
O1 Zr1 C7 76.5(3) . .
C5 Zr1 C7 123.5(4) . .
C1 Zr1 C7 131.2(3) . .
C6A Zr1 C7 48.4(4) . .
C9A Zr1 C7 42.8(4) . .
C10A Zr1 C7 57.9(4) . .
C2 Zr1 C7 157.2(3) . .
C6 Zr1 C7 32.7(3) . .
C8A Zr1 C7 12.5(3) . .
C9 Zr1 C7 53.8(4) . .
C7A Zr1 C7 21.8(4) . .
C4 Zr1 C7 139.2(4) . .
C10 Zr1 C7 54.3(3) . .
O2 Zr1 C3 86.30(13) 5_556 .
O1 Zr1 C3 93.49(14) . .
C5 Zr1 C3 53.21(16) . .
C1 Zr1 C3 53.17(16) . .
C6A Zr1 C3 132.0(3) . .
C9A Zr1 C3 148.1(4) . .
C10A Zr1 C3 129.8(4) . .
C2 Zr1 C3 32.11(16) . .
C6 Zr1 C3 144.3(3) . .
C8A Zr1 C3 174.7(4) . .
C9 Zr1 C3 136.3(3) . .
C7A Zr1 C3 151.5(4) . .
C4 Zr1 C3 31.80(16) . .
C10 Zr1 C3 130.4(3) . .
C7 Zr1 C3 169.1(3) . .
O2 Zr1 C8 76.1(2) 5_556 .
O1 Zr1 C8 101.2(4) . .
C5 Zr1 C8 137.3(3) . .
C1 Zr1 C8 122.6(4) . .
C6A Zr1 C8 59.8(4) . .
C9A Zr1 C8 16.3(3) . .
C10A Zr1 C8 46.7(4) . .
C2 Zr1 C8 131.5(4) . .
C6 Zr1 C8 53.3(3) . .
C8A Zr1 C8 19.5(3) . .
C9 Zr1 C8 32.5(3) . .
C7A Zr1 C8 49.2(4) . .
C4 Zr1 C8 167.7(3) . .
C10 Zr1 C8 53.7(3) . .
C7 Zr1 C8 31.8(2) . .
C3 Zr1 C8 158.5(3) . .
C7 C6 C10 108.6(9) . .
C7 C6 Zr1 74.5(5) . .
C10 C6 Zr1 74.2(5) . .
C7 C6 H6 125.7 . .
C10 C6 H6 125.7 . .
Zr1 C6 H6 117.5 . .
C8 C7 C6 107.6(10) . .
C8 C7 Zr1 74.8(5) . .
C6 C7 Zr1 72.8(5) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Zr1 C7 H7 118.2 . .
C7 C8 C9 108.6(9) . .
C7 C8 Zr1 73.4(5) . .
C9 C8 Zr1 72.5(5) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
Zr1 C8 H8 120.2 . .
C10 C9 C8 108.5(9) . .
C10 C9 Zr1 74.3(5) . .
C8 C9 Zr1 75.0(5) . .
C10 C9 H9 125.7 . .
C8 C9 H9 125.7 . .
Zr1 C9 H9 117.0 . .
C9 C10 C6 106.7(9) . .
C9 C10 Zr1 73.3(5) . .
C6 C10 Zr1 72.8(5) . .
C9 C10 H10 126.7 . .
C6 C10 H10 126.7 . .
Zr1 C10 H10 119.1 . .
C7A C6A C10A 109.5(11) . .
C7A C6A Zr1 74.6(6) . .
C10A C6A Zr1 73.3(6) . .
C7A C6A H6A 125.3 . .
C10A C6A H6A 125.3 . .
Zr1 C6A H6A 118.6 . .
C6A C7A C8A 105.9(12) . .
C6A C7A Zr1 73.1(6) . .
C8A C7A Zr1 73.2(6) . .
C6A C7A H7A 127.1 . .
C8A C7A H7A 127.1 . .
Zr1 C7A H7A 118.8 . .
C9A C8A C7A 110.1(11) . .
C9A C8A Zr1 73.7(6) . .
C7A C8A Zr1 74.2(6) . .
C9A C8A H8A 124.9 . .
C7A C8A H8A 124.9 . .
Zr1 C8A H8A 118.9 . .
C8A C9A C10A 108.5(11) . .
C8A C9A Zr1 74.1(6) . .
C10A C9A Zr1 73.8(6) . .
C8A C9A H9A 125.7 . .
C10A C9A H9A 125.7 . .
Zr1 C9A H9A 118.3 . .
C9A C10A C6A 106.0(11) . .
C9A C10A Zr1 73.7(6) . .
C6A C10A Zr1 73.1(6) . .
C9A C10A H10A 127.0 . .
C6A C10A H10A 127.0 . .
Zr1 C10A H10A 118.3 . .
O1 C11 O2 119.5(3) . .
O1 C11 N1 121.5(3) . .
O2 C11 N1 119.0(3) . .
C26 C21 C22 121.3(3) . .
C26 C21 N1 118.8(3) . .
C22 C21 N1 119.8(3) . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C24 118.0(4) . .
C22 C23 C27 120.7(4) . .
C24 C23 C27 121.3(4) . .
C23 C24 C25 122.2(4) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C26 C25 C24 118.7(4) . .
C26 C25 C28 121.3(4) . .
C24 C25 C28 120.0(4) . .
C21 C26 C25 119.4(4) . .
C21 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 C31 C33 107.6(4) . .
C32 C31 N1 109.1(3) . .
C33 C31 N1 109.2(3) . .
C32 C31 C34 109.7(4) . .
C33 C31 C34 112.1(4) . .
N1 C31 C34 109.0(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 B1 C61 110.8(3) . .
C35 B1 C51 114.1(3) . .
C61 B1 C51 104.8(3) . .
C35 B1 C41 102.3(3) . .
C61 B1 C41 113.3(3) . .
C51 B1 C41 111.8(3) . .
B1 C35 H35A 109.5 . .
B1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
B1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C46 C41 C42 112.5(3) . .
C46 C41 B1 126.6(3) . .
C42 C41 B1 119.7(3) . .
F42 C42 C43 115.5(4) . .
F42 C42 C41 119.6(3) . .
C43 C42 C41 125.0(4) . .
F43 C43 C42 120.7(4) . .
F43 C43 C44 119.8(4) . .
C42 C43 C44 119.5(4) . .
F44 C44 C45 120.6(4) . .
F44 C44 C43 120.8(4) . .
C45 C44 C43 118.6(4) . .
F45 C45 C44 120.1(4) . .
F45 C45 C46 120.3(4) . .
C44 C45 C46 119.7(4) . .
F46 C46 C45 114.4(3) . .
F46 C46 C41 120.8(3) . .
C45 C46 C41 124.7(4) . .
C56 C51 C52 112.5(3) . .
C56 C51 B1 121.0(3) . .
C52 C51 B1 126.5(3) . .
F52 C52 C53 114.6(3) . .
F52 C52 C51 120.5(4) . .
C53 C52 C51 124.9(4) . .
C54 C53 F53 120.3(4) . .
C54 C53 C52 119.4(4) . .
F53 C53 C52 120.2(4) . .
C53 C54 F54 120.2(4) . .
C53 C54 C55 119.3(4) . .
F54 C54 C55 120.4(4) . .
F55 C55 C54 119.5(4) . .
F55 C55 C56 121.1(3) . .
C54 C55 C56 119.4(4) . .
F56 C56 C55 116.0(3) . .
F56 C56 C51 119.5(3) . .
C55 C56 C51 124.5(3) . .
C66 C61 C62 112.3(3) . .
C66 C61 B1 120.6(3) . .
C62 C61 B1 127.0(3) . .
F62 C62 C63 114.7(3) . .
F62 C62 C61 120.8(3) . .
C63 C62 C61 124.5(4) . .
F63 C63 C64 119.7(4) . .
F63 C63 C62 120.4(4) . .
C64 C63 C62 119.9(4) . .
F64 C64 C63 121.0(4) . .
F64 C64 C65 120.4(4) . .
C63 C64 C65 118.6(4) . .
F65 C65 C64 119.3(4) . .
F65 C65 C66 121.1(4) . .
C64 C65 C66 119.6(4) . .
F66 C66 C65 115.3(4) . .
F66 C66 C61 119.8(3) . .
C65 C66 C61 124.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.277(4) .
O1 Zr1 2.095(2) .
O2 C11 1.292(4) .
O2 Zr1 2.061(2) 5_556
N1 C11 1.331(4) .
N1 C21 1.460(5) .
N1 C31 1.526(5) .
C1 C2 1.355(7) .
C1 C5 1.381(7) .
C1 Zr1 2.470(4) .
C1 H1 0.9400 .
C2 C3 1.386(7) .
C2 Zr1 2.493(4) .
C2 H2 0.9400 .
C3 C4 1.378(7) .
C3 Zr1 2.517(4) .
C3 H3 0.9400 .
C4 C5 1.385(7) .
C4 Zr1 2.512(4) .
C4 H4 0.9400 .
C5 Zr1 2.464(4) .
C5 H5 0.9400 .
Zr1 O2 2.061(2) 5_556
Zr1 C6A 2.490(9) .
Zr1 C9A 2.492(10) .
Zr1 C10A 2.493(11) .
Zr1 C6 2.495(9) .
Zr1 C8A 2.497(11) .
Zr1 C9 2.501(8) .
Zr1 C7A 2.509(10) .
Zr1 C10 2.513(8) .
Zr1 C7 2.516(8) .
Zr1 C8 2.534(7) .
C6 C7 1.409(11) .
C6 C10 1.420(14) .
C6 H6 0.9400 .
C7 C8 1.385(11) .
C7 H7 0.9400 .
C8 C9 1.411(11) .
C8 H8 0.9400 .
C9 C10 1.399(11) .
C9 H9 0.9400 .
C10 H10 0.9400 .
C6A C7A 1.393(12) .
C6A C10A 1.439(17) .
C6A H6A 0.9400 .
C7A C8A 1.406(13) .
C7A H7A 0.9400 .
C8A C9A 1.385(12) .
C8A H8A 0.9400 .
C9A C10A 1.397(13) .
C9A H9A 0.9400 .
C10A H10A 0.9400 .
C21 C26 1.381(5) .
C21 C22 1.382(5) .
C22 C23 1.385(5) .
C22 H22 0.9400 .
C23 C24 1.386(6) .
C23 C27 1.505(6) .
C24 C25 1.397(6) .
C24 H24 0.9400 .
C25 C26 1.386(6) .
C25 C28 1.513(6) .
C26 H26 0.9400 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C31 C32 1.523(6) .
C31 C33 1.524(6) .
C31 C34 1.541(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
B1 C35 1.633(5) .
B1 C61 1.651(5) .
B1 C51 1.660(6) .
B1 C41 1.662(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C41 C46 1.390(5) .
C41 C42 1.390(6) .
F42 C42 1.351(4) .
C42 C43 1.371(6) .
F43 C43 1.347(5) .
C43 C44 1.376(6) .
F44 C44 1.343(4) .
C44 C45 1.373(6) .
F45 C45 1.344(4) .
C45 C46 1.375(5) .
F46 C46 1.359(4) .
C51 C56 1.383(5) .
C51 C52 1.384(5) .
F52 C52 1.363(4) .
C52 C53 1.377(6) .
F53 C53 1.350(4) .
C53 C54 1.349(6) .
F54 C54 1.353(5) .
C54 C55 1.368(6) .
F55 C55 1.347(4) .
C55 C56 1.378(5) .
C56 F56 1.359(4) .
C61 C66 1.388(5) .
C61 C62 1.395(5) .
F62 C62 1.356(4) .
C62 C63 1.383(6) .
F63 C63 1.348(5) .
C63 C64 1.369(6) .
F64 C64 1.341(5) .
C64 C65 1.371(7) .
F65 C65 1.347(5) .
C65 C66 1.385(6) .
F66 C66 1.361(5) .
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
C5 C1 C2 C3 0.1(5) . .
Zr1 C1 C2 C3 66.9(3) . .
C5 C1 C2 Zr1 -66.8(3) . .
C1 C2 C3 C4 0.7(5) . .
Zr1 C2 C3 C4 66.5(3) . .
C1 C2 C3 Zr1 -65.8(3) . .
C2 C3 C4 C5 -1.2(4) . .
Zr1 C3 C4 C5 64.7(3) . .
C2 C3 C4 Zr1 -65.9(3) . .
C2 C1 C5 C4 -0.9(5) . .
Zr1 C1 C5 C4 -68.7(3) . .
C2 C1 C5 Zr1 67.9(3) . .
C3 C4 C5 C1 1.3(5) . .
Zr1 C4 C5 C1 67.5(3) . .
C3 C4 C5 Zr1 -66.2(3) . .
C11 O1 Zr1 O2 -59.8(3) . 5_556
C11 O1 Zr1 C5 80.3(3) . .
C11 O1 Zr1 C1 69.4(4) . .
C11 O1 Zr1 C6A 161.5(4) . .
C11 O1 Zr1 C9A -142.6(5) . .
C11 O1 Zr1 C10A -178.2(8) . .
C11 O1 Zr1 C2 29.3(4) . .
C11 O1 Zr1 C6 171.2(4) . .
C11 O1 Zr1 C8A -148.0(5) . .
C11 O1 Zr1 C9 -154.1(5) . .
C11 O1 Zr1 C7A -179.8(5) . .
C11 O1 Zr1 C4 55.4(3) . .
C11 O1 Zr1 C10 168.3(4) . .
C11 O1 Zr1 C7 -157.4(5) . .
C11 O1 Zr1 C3 27.0(3) . .
C11 O1 Zr1 C8 -137.2(4) . .
C1 C5 Zr1 O2 -51.0(4) . 5_556
C4 C5 Zr1 O2 62.9(4) . 5_556
C1 C5 Zr1 O1 -164.5(3) . .
C4 C5 Zr1 O1 -50.6(3) . .
C4 C5 Zr1 C1 113.9(4) . .
C1 C5 Zr1 C6A 94.3(6) . .
C4 C5 Zr1 C6A -151.8(6) . .
C1 C5 Zr1 C9A 63.2(5) . .
C4 C5 Zr1 C9A 177.1(5) . .
C1 C5 Zr1 C10A 63.1(5) . .
C4 C5 Zr1 C10A 177.0(5) . .
C1 C5 Zr1 C2 -36.9(3) . .
C4 C5 Zr1 C2 77.0(3) . .
C1 C5 Zr1 C6 108.5(4) . .
C4 C5 Zr1 C6 -137.5(4) . .
C1 C5 Zr1 C8A 103.7(6) . .
C4 C5 Zr1 C8A -142.4(6) . .
C1 C5 Zr1 C9 56.6(4) . .
C4 C5 Zr1 C9 170.5(4) . .
C1 C5 Zr1 C7A 117.9(4) . .
C4 C5 Zr1 C7A -128.2(4) . .
C1 C5 Zr1 C4 -113.9(4) . .
C1 C5 Zr1 C10 76.5(5) . .
C4 C5 Zr1 C10 -169.6(5) . .
C1 C5 Zr1 C7 115.4(4) . .
C4 C5 Zr1 C7 -130.6(4) . .
C1 C5 Zr1 C3 -77.3(3) . .
C4 C5 Zr1 C3 36.6(3) . .
C1 C5 Zr1 C8 77.2(6) . .
C4 C5 Zr1 C8 -168.9(5) . .
C2 C1 Zr1 O2 30.3(4) . 5_556
C5 C1 Zr1 O2 144.5(3) . 5_556
C2 C1 Zr1 O1 -93.9(4) . .
C5 C1 Zr1 O1 20.3(4) . .
C2 C1 Zr1 C5 -114.2(5) . .
C2 C1 Zr1 C6A 165.1(5) . .
C5 C1 Zr1 C6A -80.7(5) . .
C2 C1 Zr1 C9A 115.6(4) . .
C5 C1 Zr1 C9A -130.2(4) . .
C2 C1 Zr1 C10A 131.5(6) . .
C5 C1 Zr1 C10A -114.3(6) . .
C5 C1 Zr1 C2 114.2(5) . .
C2 C1 Zr1 C6 170.8(4) . .
C5 C1 Zr1 C6 -75.0(4) . .
C2 C1 Zr1 C8A 139.5(6) . .
C5 C1 Zr1 C8A -106.3(6) . .
C2 C1 Zr1 C9 117.8(4) . .
C5 C1 Zr1 C9 -128.0(4) . .
C2 C1 Zr1 C7A 173.5(4) . .
C5 C1 Zr1 C7A -72.3(5) . .
C2 C1 Zr1 C4 -76.7(3) . .
C5 C1 Zr1 C4 37.5(3) . .
C2 C1 Zr1 C10 147.8(5) . .
C5 C1 Zr1 C10 -98.0(5) . .
C2 C1 Zr1 C7 156.2(5) . .
C5 C1 Zr1 C7 -89.6(5) . .
C2 C1 Zr1 C3 -36.7(3) . .
C5 C1 Zr1 C3 77.5(3) . .
C2 C1 Zr1 C8 117.5(4) . .
C5 C1 Zr1 C8 -128.3(4) . .
C1 C2 Zr1 O2 -151.9(3) . 5_556
C3 C2 Zr1 O2 92.3(3) . 5_556
C1 C2 Zr1 O1 111.4(3) . .
C3 C2 Zr1 O1 -4.4(4) . .
C1 C2 Zr1 C5 37.9(3) . .
C3 C2 Zr1 C5 -77.9(3) . .
C3 C2 Zr1 C1 -115.8(5) . .
C1 C2 Zr1 C6A -16.3(6) . .
C3 C2 Zr1 C6A -132.1(5) . .
C1 C2 Zr1 C9A -76.7(5) . .
C3 C2 Zr1 C9A 167.5(5) . .
C1 C2 Zr1 C10A -47.9(7) . .
C3 C2 Zr1 C10A -163.7(6) . .
C1 C2 Zr1 C6 -12.2(5) . .
C3 C2 Zr1 C6 -128.0(4) . .
C1 C2 Zr1 C8A -73.9(9) . .
C3 C2 Zr1 C8A 170.3(8) . .
C1 C2 Zr1 C9 -65.9(5) . .
C3 C2 Zr1 C9 178.3(4) . .
C1 C2 Zr1 C7A -10.6(7) . .
C3 C2 Zr1 C7A -126.4(7) . .
C1 C2 Zr1 C4 78.7(4) . .
C3 C2 Zr1 C4 -37.1(3) . .
C1 C2 Zr1 C10 -32.4(5) . .
C3 C2 Zr1 C10 -148.2(4) . .
C1 C2 Zr1 C7 -51.6(10) . .
C3 C2 Zr1 C7 -167.4(10) . .
C1 C2 Zr1 C3 115.8(5) . .
C1 C2 Zr1 C8 -86.3(5) . .
C3 C2 Zr1 C8 157.9(4) . .
C3 C4 Zr1 O2 -21.5(3) . 5_556
C5 C4 Zr1 O2 -136.6(3) . 5_556
C3 C4 Zr1 O1 -115.9(3) . .
C5 C4 Zr1 O1 129.0(3) . .
C3 C4 Zr1 C5 115.1(4) . .
C3 C4 Zr1 C1 77.4(3) . .
C5 C4 Zr1 C1 -37.7(3) . .
C3 C4 Zr1 C6A 144.3(6) . .
C5 C4 Zr1 C6A 29.2(6) . .
C3 C4 Zr1 C9A 109.0(9) . .
C5 C4 Zr1 C9A -6.1(10) . .
C3 C4 Zr1 C10A 111.5(6) . .
C5 C4 Zr1 C10A -3.6(6) . .
C3 C4 Zr1 C2 37.5(3) . .
C5 C4 Zr1 C2 -77.6(3) . .
C3 C4 Zr1 C6 163.0(5) . .
C5 C4 Zr1 C6 47.9(5) . .
C3 C4 Zr1 C8A -172.0(8) . .
C5 C4 Zr1 C8A 72.9(9) . .
C3 C4 Zr1 C9 100.8(5) . .
C5 C4 Zr1 C9 -14.3(5) . .
C3 C4 Zr1 C7A 177.4(5) . .
C5 C4 Zr1 C7A 62.4(5) . .
C3 C4 Zr1 C10 126.6(5) . .
C5 C4 Zr1 C10 11.5(5) . .
C3 C4 Zr1 C7 -169.4(5) . .
C5 C4 Zr1 C7 75.5(5) . .
C5 C4 Zr1 C3 -115.1(4) . .
C3 C4 Zr1 C8 152.7(17) . .
C5 C4 Zr1 C8 37.6(18) . .
C4 C3 Zr1 O2 160.7(3) . 5_556
C2 C3 Zr1 O2 -85.0(3) . 5_556
C4 C3 Zr1 O1 62.1(3) . .
C2 C3 Zr1 O1 176.4(3) . .
C4 C3 Zr1 C5 -37.2(3) . .
C2 C3 Zr1 C5 77.1(3) . .
C4 C3 Zr1 C1 -78.1(3) . .
C2 C3 Zr1 C1 36.2(3) . .
C4 C3 Zr1 C6A -48.3(7) . .
C2 C3 Zr1 C6A 66.0(7) . .
C4 C3 Zr1 C9A -135.7(8) . .
C2 C3 Zr1 C9A -21.4(9) . .
C4 C3 Zr1 C10A -93.2(8) . .
C2 C3 Zr1 C10A 21.1(8) . .
C4 C3 Zr1 C2 -114.3(4) . .
C4 C3 Zr1 C6 -27.1(7) . .
C2 C3 Zr1 C6 87.2(7) . .
C4 C3 Zr1 C8A 134(5) . .
C2 C3 Zr1 C8A -111(5) . .
C4 C3 Zr1 C9 -116.7(5) . .
C2 C3 Zr1 C9 -2.4(6) . .
C4 C3 Zr1 C7A -4.6(9) . .
C2 C3 Zr1 C7A 109.7(8) . .
C2 C3 Zr1 C4 114.3(4) . .
C4 C3 Zr1 C10 -72.3(6) . .
C2 C3 Zr1 C10 42.0(6) . .
C4 C3 Zr1 C7 39.2(18) . .
C2 C3 Zr1 C7 153.5(18) . .
C4 C3 Zr1 C8 -164.5(8) . .
C2 C3 Zr1 C8 -50.2(9) . .
O2 Zr1 C6 C7 -28.8(10) 5_556 .
O1 Zr1 C6 C7 69.8(8) . .
C5 Zr1 C6 C7 169.3(8) . .
C1 Zr1 C6 C7 -159.4(8) . .
C6A Zr1 C6 C7 -141.3(14) . .
C9A Zr1 C6 C7 -57.1(7) . .
C10A Zr1 C6 C7 -99.0(9) . .
C2 Zr1 C6 C7 -152.9(7) . .
C8A Zr1 C6 C7 -16.2(7) . .
C9 Zr1 C6 C7 -77.6(7) . .
C7A Zr1 C6 C7 30.8(17) . .
C4 Zr1 C6 C7 145.9(7) . .
C10 Zr1 C6 C7 -114.9(9) . .
C3 Zr1 C6 C7 161.2(6) . .
C8 Zr1 C6 C7 -36.8(6) . .
O2 Zr1 C6 C10 86.1(9) 5_556 .
O1 Zr1 C6 C10 -175.2(7) . .
C5 Zr1 C6 C10 -75.8(7) . .
C1 Zr1 C6 C10 -44.5(7) . .
C6A Zr1 C6 C10 -26.4(11) . .
C9A Zr1 C6 C10 57.8(6) . .
C10A Zr1 C6 C10 16.0(7) . .
C2 Zr1 C6 C10 -38.0(8) . .
C8A Zr1 C6 C10 98.7(8) . .
C9 Zr1 C6 C10 37.4(5) . .
C7A Zr1 C6 C10 146(2) . .
C4 Zr1 C6 C10 -99.1(6) . .
C7 Zr1 C6 C10 114.9(9) . .
C3 Zr1 C6 C10 -83.8(7) . .
C8 Zr1 C6 C10 78.1(6) . .
C10 C6 C7 C8 0.3(11) . .
Zr1 C6 C7 C8 67.3(7) . .
C10 C6 C7 Zr1 -67.0(6) . .
O2 Zr1 C7 C8 43.3(9) 5_556 .
O1 Zr1 C7 C8 140.2(9) . .
C5 Zr1 C7 C8 -127.2(9) . .
C1 Zr1 C7 C8 -87.1(10) . .
C6A Zr1 C7 C8 -98.9(8) . .
C9A Zr1 C7 C8 -20.2(6) . .
C10A Zr1 C7 C8 -58.3(7) . .
C2 Zr1 C7 C8 -54.0(16) . .
C6 Zr1 C7 C8 -114.4(10) . .
C8A Zr1 C7 C8 9(2) . .
C9 Zr1 C7 C8 -36.7(6) . .
C7A Zr1 C7 C8 -133.6(12) . .
C4 Zr1 C7 C8 -165.6(7) . .
C10 Zr1 C7 C8 -77.0(7) . .
C3 Zr1 C7 C8 163.7(12) . .
O2 Zr1 C7 C6 157.7(8) 5_556 .
O1 Zr1 C7 C6 -105.5(8) . .
C5 Zr1 C7 C6 -12.9(9) . .
C1 Zr1 C7 C6 27.3(11) . .
C6A Zr1 C7 C6 15.5(6) . .
C9A Zr1 C7 C6 94.2(9) . .
C10A Zr1 C7 C6 56.1(8) . .
C2 Zr1 C7 C6 60.4(15) . .
C8A Zr1 C7 C6 123(3) . .
C9 Zr1 C7 C6 77.7(7) . .
C7A Zr1 C7 C6 -19.2(9) . .
C4 Zr1 C7 C6 -51.2(9) . .
C10 Zr1 C7 C6 37.3(6) . .
C3 Zr1 C7 C6 -81.9(17) . .
C8 Zr1 C7 C6 114.4(10) . .
C6 C7 C8 C9 -1.5(11) . .
Zr1 C7 C8 C9 64.4(7) . .
C6 C7 C8 Zr1 -66.0(6) . .
O2 Zr1 C8 C7 -135.8(9) 5_556 .
O1 Zr1 C8 C7 -39.4(9) . .
C5 Zr1 C8 C7 78.3(11) . .
C1 Zr1 C8 C7 116.8(9) . .
C6A Zr1 C8 C7 58.8(7) . .
C9A Zr1 C8 C7 123.3(18) . .
C10A Zr1 C8 C7 97.8(9) . .
C2 Zr1 C8 C7 155.3(8) . .
C6 Zr1 C8 C7 37.8(6) . .
C8A Zr1 C8 C7 -5.6(14) . .
C9 Zr1 C8 C7 116.3(10) . .
C7A Zr1 C8 C7 20.8(6) . .
C4 Zr1 C8 C7 50(2) . .
C10 Zr1 C8 C7 79.1(7) . .
C3 Zr1 C8 C7 -171.7(6) . .
O2 Zr1 C8 C9 107.9(8) 5_556 .
O1 Zr1 C8 C9 -155.7(7) . .
C5 Zr1 C8 C9 -38.0(10) . .
C1 Zr1 C8 C9 0.5(9) . .
C6A Zr1 C8 C9 -57.5(7) . .
C9A Zr1 C8 C9 7.0(13) . .
C10A Zr1 C8 C9 -18.4(7) . .
C2 Zr1 C8 C9 39.0(8) . .
C6 Zr1 C8 C9 -78.4(7) . .
C8A Zr1 C8 C9 -121.9(14) . .
C7A Zr1 C8 C9 -95.4(7) . .
C4 Zr1 C8 C9 -67(2) . .
C10 Zr1 C8 C9 -37.2(6) . .
C7 Zr1 C8 C9 -116.3(10) . .
C3 Zr1 C8 C9 72.1(10) . .
C7 C8 C9 C10 2.2(11) . .
Zr1 C8 C9 C10 67.3(6) . .
C7 C8 C9 Zr1 -65.0(7) . .
O2 Zr1 C9 C10 177.8(9) 5_556 .
O1 Zr1 C9 C10 -82.8(11) . .
C5 Zr1 C9 C10 39.1(9) . .
C1 Zr1 C9 C10 65.8(9) . .
C6A Zr1 C9 C10 -15.2(7) . .
C9A Zr1 C9 C10 -121.6(16) . .
C10A Zr1 C9 C10 18.1(12) . .
C2 Zr1 C9 C10 94.4(8) . .
C6 Zr1 C9 C10 -38.0(6) . .
C8A Zr1 C9 C10 -91.3(8) . .
C7A Zr1 C9 C10 -53.3(7) . .
C4 Zr1 C9 C10 47.1(10) . .
C7 Zr1 C9 C10 -78.8(7) . .
C3 Zr1 C9 C10 95.7(7) . .
C8 Zr1 C9 C10 -114.7(9) . .
O2 Zr1 C9 C8 -67.5(7) 5_556 .
O1 Zr1 C9 C8 31.9(9) . .
C5 Zr1 C9 C8 153.8(7) . .
C1 Zr1 C9 C8 -179.6(7) . .
C6A Zr1 C9 C8 99.4(8) . .
C9A Zr1 C9 C8 -7.0(13) . .
C10A Zr1 C9 C8 132.7(17) . .
C2 Zr1 C9 C8 -150.9(7) . .
C6 Zr1 C9 C8 76.7(7) . .
C8A Zr1 C9 C8 23.4(6) . .
C7A Zr1 C9 C8 61.4(6) . .
C4 Zr1 C9 C8 161.8(6) . .
C10 Zr1 C9 C8 114.7(9) . .
C7 Zr1 C9 C8 35.9(6) . .
C3 Zr1 C9 C8 -149.6(5) . .
C8 C9 C10 C6 -2.0(10) . .
Zr1 C9 C10 C6 65.7(6) . .
C8 C9 C10 Zr1 -67.8(6) . .
C7 C6 C10 C9 1.1(10) . .
Zr1 C6 C10 C9 -66.1(6) . .
C7 C6 C10 Zr1 67.2(6) . .
O2 Zr1 C10 C9 -2.5(10) 5_556 .
O1 Zr1 C10 C9 119.4(9) . .
C5 Zr1 C10 C9 -143.2(9) . .
C1 Zr1 C10 C9 -110.9(9) . .
C6A Zr1 C10 C9 141.2(17) . .
C9A Zr1 C10 C9 20.7(5) . .
C10A Zr1 C10 C9 -20.7(14) . .
C2 Zr1 C10 C9 -94.1(8) . .
C6 Zr1 C10 C9 113.9(9) . .
C8A Zr1 C10 C9 61.5(6) . .
C7A Zr1 C10 C9 103.0(8) . .
C4 Zr1 C10 C9 -149.4(7) . .
C7 Zr1 C10 C9 76.9(7) . .
C3 Zr1 C10 C9 -115.6(7) . .
C8 Zr1 C10 C9 37.3(6) . .
O2 Zr1 C10 C6 -116.5(8) 5_556 .
O1 Zr1 C10 C6 5.5(8) . .
C5 Zr1 C10 C6 102.8(7) . .
C1 Zr1 C10 C6 135.2(8) . .
C6A Zr1 C10 C6 27.2(11) . .
C9A Zr1 C10 C6 -93.3(8) . .
C10A Zr1 C10 C6 -134.6(18) . .
C2 Zr1 C10 C6 152.0(6) . .
C8A Zr1 C10 C6 -52.5(7) . .
C9 Zr1 C10 C6 -113.9(9) . .
C7A Zr1 C10 C6 -11.0(7) . .
C4 Zr1 C10 C6 96.7(6) . .
C7 Zr1 C10 C6 -37.0(5) . .
C3 Zr1 C10 C6 130.4(6) . .
C8 Zr1 C10 C6 -76.6(6) . .
O2 Zr1 C6A C7A -80.1(13) 5_556 .
O1 Zr1 C6A C7A 35.4(11) . .
C5 Zr1 C6A C7A 133.0(11) . .
C1 Zr1 C6A C7A 165.6(11) . .
C9A Zr1 C6A C7A -78.6(9) . .
C10A Zr1 C6A C7A -116.4(12) . .
C2 Zr1 C6A C7A 174.1(9) . .
C6 Zr1 C6A C7A 3.5(11) . .
C8A Zr1 C6A C7A -38.3(7) . .
C9 Zr1 C6A C7A -98.2(9) . .
C4 Zr1 C6A C7A 117.6(9) . .
C10 Zr1 C6A C7A -125.3(17) . .
C7 Zr1 C6A C7A -23.3(7) . .
C3 Zr1 C6A C7A 142.0(8) . .
C8 Zr1 C6A C7A -60.4(8) . .
O2 Zr1 C6A C10A 36.3(13) 5_556 .
O1 Zr1 C6A C10A 151.8(9) . .
C5 Zr1 C6A C10A -110.7(10) . .
C1 Zr1 C6A C10A -78.0(10) . .
C9A Zr1 C6A C10A 37.8(7) . .
C2 Zr1 C6A C10A -69.5(9) . .
C6 Zr1 C6A C10A 119.9(14) . .
C8A Zr1 C6A C10A 78.1(8) . .
C9 Zr1 C6A C10A 18.1(6) . .
C7A Zr1 C6A C10A 116.4(12) . .
C4 Zr1 C6A C10A -126.1(9) . .
C10 Zr1 C6A C10A -8.9(12) . .
C7 Zr1 C6A C10A 93.1(8) . .
C3 Zr1 C6A C10A -101.6(8) . .
C8 Zr1 C6A C10A 56.0(7) . .
C10A C6A C7A C8A 0.8(13) . .
Zr1 C6A C7A C8A 66.4(8) . .
C10A C6A C7A Zr1 -65.6(8) . .
O2 Zr1 C7A C6A 123.7(11) 5_556 .
O1 Zr1 C7A C6A -144.4(11) . .
C5 Zr1 C7A C6A -47.3(11) . .
C1 Zr1 C7A C6A -15.8(12) . .
C9A Zr1 C7A C6A 77.3(9) . .
C10A Zr1 C7A C6A 37.2(8) . .
C2 Zr1 C7A C6A -9.7(14) . .
C6 Zr1 C7A C6A -4.7(15) . .
C8A Zr1 C7A C6A 113.0(12) . .
C9 Zr1 C7A C6A 58.4(8) . .
C4 Zr1 C7A C6A -76.2(10) . .
C10 Zr1 C7A C6A 21.0(7) . .
C7 Zr1 C7A C6A 127.3(13) . .
C3 Zr1 C7A C6A -73.4(11) . .
C8 Zr1 C7A C6A 97.0(9) . .
O2 Zr1 C7A C8A 10.7(11) 5_556 .
O1 Zr1 C7A C8A 102.6(11) . .
C5 Zr1 C7A C8A -160.3(10) . .
C1 Zr1 C7A C8A -128.8(10) . .
C6A Zr1 C7A C8A -113.0(12) . .
C9A Zr1 C7A C8A -35.7(7) . .
C10A Zr1 C7A C8A -75.8(9) . .
C2 Zr1 C7A C8A -122.7(11) . .
C6 Zr1 C7A C8A -118(2) . .
C9 Zr1 C7A C8A -54.6(8) . .
C4 Zr1 C7A C8A 170.8(9) . .
C10 Zr1 C7A C8A -92.0(9) . .
C7 Zr1 C7A C8A 14.3(10) . .
C3 Zr1 C7A C8A 173.6(7) . .
C8 Zr1 C7A C8A -16.0(7) . .
C6A C7A C8A C9A -0.8(14) . .
Zr1 C7A C8A C9A 65.5(9) . .
C6A C7A C8A Zr1 -66.3(8) . .
O2 Zr1 C8A C9A 72.0(10) 5_556 .
O1 Zr1 C8A C9A 170.9(11) . .
C5 Zr1 C8A C9A -90.8(12) . .
C1 Zr1 C8A C9A -46.8(13) . .
C6A Zr1 C8A C9A -79.2(9) . .
C10A Zr1 C8A C9A -37.1(7) . .
C2 Zr1 C8A C9A -4.7(16) . .
C6 Zr1 C8A C9A -98.2(10) . .
C9 Zr1 C8A C9A -15.6(7) . .
C7A Zr1 C8A C9A -117.1(12) . .
C4 Zr1 C8A C9A -134.2(12) . .
C10 Zr1 C8A C9A -56.8(8) . .
C7 Zr1 C8A C9A -142(3) . .
C3 Zr1 C8A C9A 98(4) . .
C8 Zr1 C8A C9A 24.2(10) . .
O2 Zr1 C8A C7A -170.8(10) 5_556 .
O1 Zr1 C8A C7A -71.9(10) . .
C5 Zr1 C8A C7A 26.4(13) . .
C1 Zr1 C8A C7A 70.3(12) . .
C6A Zr1 C8A C7A 37.9(7) . .
C9A Zr1 C8A C7A 117.1(12) . .
C10A Zr1 C8A C7A 80.0(9) . .
C2 Zr1 C8A C7A 112.4(12) . .
C6 Zr1 C8A C7A 18.9(7) . .
C9 Zr1 C8A C7A 101.5(10) . .
C4 Zr1 C8A C7A -17.1(16) . .
C10 Zr1 C8A C7A 60.3(8) . .
C7 Zr1 C8A C7A -25(2) . .
C3 Zr1 C8A C7A -145(4) . .
C8 Zr1 C8A C7A 141.3(16) . .
C7A C8A C9A C10A 0.5(14) . .
Zr1 C8A C9A C10A 66.3(8) . .
C7A C8A C9A Zr1 -65.8(9) . .
O2 Zr1 C9A C8A -104.8(11) 5_556 .
O1 Zr1 C9A C8A -10.1(12) . .
C5 Zr1 C9A C8A 115.1(11) . .
C1 Zr1 C9A C8A 145.1(10) . .
C6A Zr1 C9A C8A 76.3(9) . .
C10A Zr1 C9A C8A 115.3(12) . .
C2 Zr1 C9A C8A 177.3(9) . .
C6 Zr1 C9A C8A 53.2(8) . .
C9 Zr1 C9A C8A 137.4(18) . .
C7A Zr1 C9A C8A 36.1(7) . .
C4 Zr1 C9A C8A 119.1(14) . .
C10 Zr1 C9A C8A 95.5(9) . .
C7 Zr1 C9A C8A 11.3(9) . .
C3 Zr1 C9A C8A -170.1(7) . .
C8 Zr1 C9A C8A -29.2(13) . .
O2 Zr1 C9A C10A 139.9(12) 5_556 .
O1 Zr1 C9A C10A -125.4(11) . .
C5 Zr1 C9A C10A -0.1(13) . .
C1 Zr1 C9A C10A 29.8(11) . .
C6A Zr1 C9A C10A -39.0(8) . .
C2 Zr1 C9A C10A 62.0(11) . .
C6 Zr1 C9A C10A -62.1(9) . .
C8A Zr1 C9A C10A -115.3(12) . .
C9 Zr1 C9A C10A 22.1(13) . .
C7A Zr1 C9A C10A -79.1(9) . .
C4 Zr1 C9A C10A 3.9(17) . .
C10 Zr1 C9A C10A -19.7(7) . .
C7 Zr1 C9A C10A -103.9(10) . .
C3 Zr1 C9A C10A 74.7(11) . .
C8 Zr1 C9A C10A -144.4(19) . .
C8A C9A C10A C6A 0.0(14) . .
Zr1 C9A C10A C6A 66.5(8) . .
C8A C9A C10A Zr1 -66.5(8) . .
C7A C6A C10A C9A -0.5(14) . .
Zr1 C6A C10A C9A -66.9(8) . .
C7A C6A C10A Zr1 66.4(8) . .
O2 Zr1 C10A C9A -40.9(11) 5_556 .
O1 Zr1 C10A C9A 75.1(14) . .
C5 Zr1 C10A C9A 179.9(11) . .
C1 Zr1 C10A C9A -150.8(12) . .
C6A Zr1 C10A C9A 112.9(12) . .
C2 Zr1 C10A C9A -127.3(10) . .
C6 Zr1 C10A C9A 90.0(9) . .
C8A Zr1 C10A C9A 36.7(7) . .
C9 Zr1 C10A C9A -19.9(11) . .
C7A Zr1 C10A C9A 77.1(8) . .
C4 Zr1 C10A C9A -178.2(8) . .
C10 Zr1 C10A C9A 122.9(19) . .
C7 Zr1 C10A C9A 51.0(8) . .
C3 Zr1 C10A C9A -138.5(8) . .
C8 Zr1 C10A C9A 13.0(7) . .
O2 Zr1 C10A C6A -153.8(9) 5_556 .
O1 Zr1 C10A C6A -37.8(13) . .
C5 Zr1 C10A C6A 67.0(9) . .
C1 Zr1 C10A C6A 96.4(10) . .
C9A Zr1 C10A C6A -112.9(12) . .
C2 Zr1 C10A C6A 119.9(9) . .
C6 Zr1 C10A C6A -22.9(6) . .
C8A Zr1 C10A C6A -76.2(8) . .
C9 Zr1 C10A C6A -132.8(17) . .
C7A Zr1 C10A C6A -35.8(7) . .
C4 Zr1 C10A C6A 69.0(9) . .
C10 Zr1 C10A C6A 10.0(13) . .
C7 Zr1 C10A C6A -61.8(7) . .
C3 Zr1 C10A C6A 108.7(8) . .
C8 Zr1 C10A C6A -99.9(9) . .
Zr1 O1 C11 O2 31.2(5) . .
Zr1 O1 C11 N1 -148.5(3) . .
Zr1 O2 C11 O1 67.2(5) 5_556 .
Zr1 O2 C11 N1 -113.1(4) 5_556 .
C21 N1 C11 O1 173.3(3) . .
C31 N1 C11 O1 -1.2(5) . .
C21 N1 C11 O2 -6.4(4) . .
C31 N1 C11 O2 179.1(3) . .
C11 N1 C21 C26 -84.8(4) . .
C31 N1 C21 C26 89.9(4) . .
C11 N1 C21 C22 97.5(4) . .
C31 N1 C21 C22 -87.8(4) . .
C26 C21 C22 C23 -1.3(6) . .
N1 C21 C22 C23 176.3(4) . .
C21 C22 C23 C24 0.9(6) . .
C21 C22 C23 C27 -179.4(4) . .
C22 C23 C24 C25 -0.7(7) . .
C27 C23 C24 C25 179.6(5) . .
C23 C24 C25 C26 0.8(7) . .
C23 C24 C25 C28 -178.3(5) . .
C22 C21 C26 C25 1.4(6) . .
N1 C21 C26 C25 -176.3(4) . .
C24 C25 C26 C21 -1.1(6) . .
C28 C25 C26 C21 178.0(5) . .
C11 N1 C31 C32 -172.4(3) . .
C21 N1 C31 C32 13.2(4) . .
C11 N1 C31 C33 -55.0(4) . .
C21 N1 C31 C33 130.5(4) . .
C11 N1 C31 C34 67.8(4) . .
C21 N1 C31 C34 -106.7(4) . .
C35 B1 C41 C46 -101.6(4) . .
C61 B1 C41 C46 139.0(4) . .
C51 B1 C41 C46 20.8(5) . .
C35 B1 C41 C42 64.8(4) . .
C61 B1 C41 C42 -54.6(4) . .
C51 B1 C41 C42 -172.8(3) . .
C46 C41 C42 F42 179.6(3) . .
B1 C41 C42 F42 11.4(5) . .
C46 C41 C42 C43 -0.2(6) . .
B1 C41 C42 C43 -168.5(4) . .
F42 C42 C43 F43 -0.6(6) . .
C41 C42 C43 F43 179.2(4) . .
F42 C42 C43 C44 -178.3(3) . .
C41 C42 C43 C44 1.6(6) . .
F43 C43 C44 F44 1.4(6) . .
C42 C43 C44 F44 179.0(4) . .
F43 C43 C44 C45 -179.6(4) . .
C42 C43 C44 C45 -1.9(6) . .
F44 C44 C45 F45 -0.1(6) . .
C43 C44 C45 F45 -179.1(3) . .
F44 C44 C45 C46 -179.9(3) . .
C43 C44 C45 C46 1.0(6) . .
F45 C45 C46 F46 -0.8(5) . .
C44 C45 C46 F46 179.0(3) . .
F45 C45 C46 C41 -179.5(3) . .
C44 C45 C46 C41 0.4(6) . .
C42 C41 C46 F46 -179.3(3) . .
B1 C41 C46 F46 -12.1(5) . .
C42 C41 C46 C45 -0.7(5) . .
B1 C41 C46 C45 166.5(3) . .
C35 B1 C51 C56 173.3(3) . .
C61 B1 C51 C56 -65.3(4) . .
C41 B1 C51 C56 57.8(4) . .
C35 B1 C51 C52 -8.0(5) . .
C61 B1 C51 C52 113.4(4) . .
C41 B1 C51 C52 -123.5(4) . .
C56 C51 C52 F52 178.5(3) . .
B1 C51 C52 F52 -0.3(6) . .
C56 C51 C52 C53 -0.6(6) . .
B1 C51 C52 C53 -179.4(4) . .
F52 C52 C53 C54 -179.8(4) . .
C51 C52 C53 C54 -0.7(6) . .
F52 C52 C53 F53 -0.7(5) . .
C51 C52 C53 F53 178.4(3) . .
F53 C53 C54 F54 2.1(6) . .
C52 C53 C54 F54 -178.8(4) . .
F53 C53 C54 C55 -177.8(4) . .
C52 C53 C54 C55 1.2(6) . .
C53 C54 C55 F55 179.7(4) . .
F54 C54 C55 F55 -0.3(6) . .
C53 C54 C55 C56 -0.5(6) . .
F54 C54 C55 C56 179.5(4) . .
F55 C55 C56 F56 1.3(6) . .
C54 C55 C56 F56 -178.6(3) . .
F55 C55 C56 C51 179.0(4) . .
C54 C55 C56 C51 -0.9(6) . .
C52 C51 C56 F56 179.0(3) . .
B1 C51 C56 F56 -2.2(5) . .
C52 C51 C56 C55 1.3(5) . .
B1 C51 C56 C55 -179.8(4) . .
C35 B1 C61 C66 48.0(5) . .
C51 B1 C61 C66 -75.5(4) . .
C41 B1 C61 C66 162.3(3) . .
C35 B1 C61 C62 -130.4(4) . .
C51 B1 C61 C62 106.1(4) . .
C41 B1 C61 C62 -16.1(5) . .
C66 C61 C62 F62 176.9(3) . .
B1 C61 C62 F62 -4.6(6) . .
C66 C61 C62 C63 -3.8(6) . .
B1 C61 C62 C63 174.7(4) . .
F62 C62 C63 F63 1.0(6) . .
C61 C62 C63 F63 -178.3(4) . .
F62 C62 C63 C64 -179.6(4) . .
C61 C62 C63 C64 1.1(7) . .
F63 C63 C64 F64 1.5(7) . .
C62 C63 C64 F64 -177.9(4) . .
F63 C63 C64 C65 -179.3(4) . .
C62 C63 C64 C65 1.3(7) . .
F64 C64 C65 F65 -0.7(7) . .
C63 C64 C65 F65 -180.0(4) . .
F64 C64 C65 C66 178.6(4) . .
C63 C64 C65 C66 -0.6(7) . .
F65 C65 C66 F66 -3.3(6) . .
C64 C65 C66 F66 177.4(4) . .
F65 C65 C66 C61 176.7(4) . .
C64 C65 C66 C61 -2.6(7) . .
C62 C61 C66 F66 -175.4(3) . .
B1 C61 C66 F66 6.0(5) . .
C62 C61 C66 C65 4.6(6) . .
B1 C61 C66 C65 -174.0(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.088 0.250 155 16 ' '
2 0.500 0.088 0.750 155 16 ' '
3 0.339 0.029 0.937 11 1 ' '
4 0.661 0.029 0.563 11 1 ' '
5 0.000 0.412 0.250 155 16 ' '
6 0.000 0.588 0.750 155 16 ' '
7 0.161 0.471 0.063 11 1 ' '
8 0.839 0.471 0.437 11 1 ' '
9 0.161 0.529 0.563 11 1 ' '
10 0.839 0.529 0.937 11 1 ' '
11 0.339 0.971 0.437 11 1 ' '
12 0.661 0.971 0.063 11 1 ' '
