#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107108.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_4107108
loop_
_publ_author_name
'Andy M. Chapman'
'Mairi F. Haddow'
'Duncan F. Wass'
_publ_section_title
;
 Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and
 Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18463
_journal_page_last               18478
_journal_paper_doi               10.1021/ja207936p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C39 H62 O2 P Zr, C24 B F20, 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C66 H64.5 B Cl0.5 F20 O2 P Zr'
_chemical_formula_weight         1420.40
_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                95.4490(10)
_cell_angle_beta                 104.1480(10)
_cell_angle_gamma                93.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6515(2)
_cell_length_b                   16.8318(3)
_cell_length_c                   17.9615(3)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.23
_cell_volume                     3094.32(10)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56670
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         14952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+2.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                12615
_reflns_number_total             14952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207936p_si_013.cif
_cod_data_source_block           amc233thprepeated_0m
_cod_original_formula_sum        'C66 H64.50 B Cl0.50 F20 O2 P Zr'
_cod_database_code               4107108
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 0.901981(17) 0.909865(11) 0.708891(11) 0.01458(5) Uani 1 1 d . . .
P1 P 1.01183(5) 0.63854(3) 0.80425(3) 0.01810(11) Uani 1 1 d . . .
O1 O 0.99421(14) 0.82108(8) 0.76879(8) 0.0199(3) Uani 1 1 d . . .
O2 O 0.75183(14) 0.83551(9) 0.65650(9) 0.0233(3) Uani 1 1 d . . .
C1 C 1.0616(2) 0.87366(13) 0.62482(12) 0.0226(4) Uani 1 1 d . . .
C2 C 0.9411(2) 0.88217(13) 0.57400(12) 0.0242(4) Uani 1 1 d . . .
C3 C 0.9163(2) 0.96437(13) 0.58338(12) 0.0225(4) Uani 1 1 d . . .
C4 C 1.0265(2) 1.00586(12) 0.63852(12) 0.0211(4) Uani 1 1 d . . .
C5 C 1.1140(2) 0.94952(13) 0.66525(12) 0.0217(4) Uani 1 1 d . . .
C6 C 1.1314(2) 0.79856(14) 0.62758(15) 0.0306(5) Uani 1 1 d . . .
H6A H 1.0685 0.7519 0.6056 0.046 Uiso 1 1 calc R . .
H6B H 1.1744 0.7927 0.6814 0.046 Uiso 1 1 calc R . .
H6C H 1.1966 0.8022 0.5976 0.046 Uiso 1 1 calc R . .
C7 C 0.8595(3) 0.81761(15) 0.51512(13) 0.0332(5) Uani 1 1 d . . .
H7A H 0.9069 0.8017 0.4766 0.050 Uiso 1 1 calc R . .
H7B H 0.7778 0.8379 0.4895 0.050 Uiso 1 1 calc R . .
H7C H 0.8405 0.7711 0.5409 0.050 Uiso 1 1 calc R . .
C8 C 0.8060(2) 1.00194(15) 0.53380(14) 0.0310(5) Uani 1 1 d . . .
H8A H 0.8285 1.0141 0.4861 0.046 Uiso 1 1 calc R . .
H8B H 0.7907 1.0515 0.5621 0.046 Uiso 1 1 calc R . .
H8C H 0.7271 0.9646 0.5210 0.046 Uiso 1 1 calc R . .
C9 C 1.0649(2) 1.09479(13) 0.64998(14) 0.0276(5) Uani 1 1 d . . .
H9A H 1.0935 1.1132 0.7054 0.041 Uiso 1 1 calc R . .
H9B H 0.9901 1.1227 0.6263 0.041 Uiso 1 1 calc R . .
H9C H 1.1361 1.1064 0.6257 0.041 Uiso 1 1 calc R . .
C10 C 1.2533(2) 0.97222(15) 0.70960(15) 0.0293(5) Uani 1 1 d . . .
H10A H 1.3008 0.9980 0.6766 0.044 Uiso 1 1 calc R . .
H10B H 1.2937 0.9239 0.7256 0.044 Uiso 1 1 calc R . .
H10C H 1.2559 1.0095 0.7554 0.044 Uiso 1 1 calc R . .
C11 C 0.8943(2) 0.95466(12) 0.84964(12) 0.0193(4) Uani 1 1 d . . .
C12 C 0.9428(2) 1.02325(12) 0.82134(12) 0.0200(4) Uani 1 1 d . . .
C13 C 0.8401(2) 1.04474(12) 0.76128(12) 0.0208(4) Uani 1 1 d . . .
C14 C 0.7305(2) 0.98858(13) 0.75198(12) 0.0215(4) Uani 1 1 d . . .
C15 C 0.7639(2) 0.93277(12) 0.80613(12) 0.0203(4) Uani 1 1 d . . .
C16 C 0.9591(2) 0.91599(14) 0.91915(12) 0.0258(4) Uani 1 1 d . . .
H16A H 0.9137 0.9261 0.9600 0.039 Uiso 1 1 calc R . .
H16B H 1.0499 0.9385 0.9379 0.039 Uiso 1 1 calc R . .
H16C H 0.9558 0.8581 0.9050 0.039 Uiso 1 1 calc R . .
C17 C 1.0702(2) 1.07286(13) 0.85753(13) 0.0260(4) Uani 1 1 d . . .
H17A H 1.0546 1.1210 0.8879 0.039 Uiso 1 1 calc R . .
H17B H 1.1103 1.0886 0.8168 0.039 Uiso 1 1 calc R . .
H17C H 1.1285 1.0413 0.8914 0.039 Uiso 1 1 calc R . .
C18 C 0.8315(2) 1.12385(13) 0.72865(14) 0.0289(5) Uani 1 1 d . . .
H18A H 0.8016 1.1144 0.6722 0.043 Uiso 1 1 calc R . .
H18B H 0.9175 1.1541 0.7434 0.043 Uiso 1 1 calc R . .
H18C H 0.7699 1.1545 0.7491 0.043 Uiso 1 1 calc R . .
C19 C 0.5988(2) 0.99444(15) 0.69966(15) 0.0322(5) Uani 1 1 d . . .
H19A H 0.5400 0.9479 0.7020 0.048 Uiso 1 1 calc R . .
H19B H 0.6064 0.9957 0.6465 0.048 Uiso 1 1 calc R . .
H19C H 0.5641 1.0436 0.7163 0.048 Uiso 1 1 calc R . .
C20 C 0.6760(2) 0.86576(14) 0.82139(15) 0.0303(5) Uani 1 1 d . . .
H20A H 0.6490 0.8817 0.8686 0.045 Uiso 1 1 calc R . .
H20B H 0.7226 0.8177 0.8277 0.045 Uiso 1 1 calc R . .
H20C H 0.5990 0.8543 0.7777 0.045 Uiso 1 1 calc R . .
C21 C 1.1053(2) 0.80418(12) 0.81378(11) 0.0179(4) Uani 1 1 d . . .
C22 C 1.2060(2) 0.86571(12) 0.84526(12) 0.0218(4) Uani 1 1 d . . .
H22 H 1.1912 0.9190 0.8348 0.026 Uiso 1 1 calc R . .
C23 C 1.3246(2) 0.85186(13) 0.89043(13) 0.0243(4) Uani 1 1 d . . .
H23 H 1.3903 0.8951 0.9096 0.029 Uiso 1 1 calc R . .
C24 C 1.3491(2) 0.77461(13) 0.90832(14) 0.0261(5) Uani 1 1 d . . .
H24 H 1.4311 0.7644 0.9393 0.031 Uiso 1 1 calc R . .
C25 C 1.2514(2) 0.71354(12) 0.87983(13) 0.0236(4) Uani 1 1 d . . .
H25 H 1.2675 0.6609 0.8922 0.028 Uiso 1 1 calc R . .
C26 C 1.12872(19) 0.72554(12) 0.83316(12) 0.0185(4) Uani 1 1 d . . .
C27 C 0.9615(2) 0.61101(13) 0.89182(13) 0.0226(4) Uani 1 1 d . . .
C28 C 0.8771(2) 0.67600(14) 0.91314(14) 0.0290(5) Uani 1 1 d . . .
H28A H 0.7979 0.6747 0.8714 0.043 Uiso 1 1 calc R . .
H28B H 0.9261 0.7288 0.9205 0.043 Uiso 1 1 calc R . .
H28C H 0.8537 0.6658 0.9611 0.043 Uiso 1 1 calc R . .
C29 C 1.0771(2) 0.61040(14) 0.96196(13) 0.0271(5) Uani 1 1 d . . .
H29A H 1.0453 0.5961 1.0062 0.041 Uiso 1 1 calc R . .
H29B H 1.1251 0.6637 0.9748 0.041 Uiso 1 1 calc R . .
H29C H 1.1349 0.5710 0.9498 0.041 Uiso 1 1 calc R . .
C30 C 0.8821(2) 0.52860(14) 0.87595(15) 0.0292(5) Uani 1 1 d . . .
H30A H 0.8515 0.5178 0.9215 0.044 Uiso 1 1 calc R . .
H30B H 0.9370 0.4870 0.8647 0.044 Uiso 1 1 calc R . .
H30C H 0.8073 0.5285 0.8315 0.044 Uiso 1 1 calc R . .
C31 C 1.0835(2) 0.55610(13) 0.75643(13) 0.0249(4) Uani 1 1 d . . .
C32 C 0.9732(3) 0.49437(14) 0.70707(15) 0.0341(5) Uani 1 1 d . . .
H32A H 0.9129 0.5216 0.6697 0.051 Uiso 1 1 calc R . .
H32B H 0.9262 0.4695 0.7408 0.051 Uiso 1 1 calc R . .
H32C H 1.0105 0.4529 0.6794 0.051 Uiso 1 1 calc R . .
C33 C 1.1763(2) 0.51021(13) 0.81348(14) 0.0274(5) Uani 1 1 d . . .
H33A H 1.2090 0.4675 0.7845 0.041 Uiso 1 1 calc R . .
H33B H 1.1293 0.4867 0.8479 0.041 Uiso 1 1 calc R . .
H33C H 1.2496 0.5473 0.8442 0.041 Uiso 1 1 calc R . .
C34 C 1.1604(3) 0.59385(15) 0.70489(15) 0.0330(5) Uani 1 1 d . . .
H34A H 1.1961 0.5517 0.6771 0.049 Uiso 1 1 calc R . .
H34B H 1.2317 0.6315 0.7370 0.049 Uiso 1 1 calc R . .
H34C H 1.1027 0.6225 0.6676 0.049 Uiso 1 1 calc R . .
C35 C 0.8590(2) 0.65714(13) 0.73933(13) 0.0266(5) Uani 1 1 d . . .
H35A H 0.7944 0.6125 0.7408 0.032 Uiso 1 1 calc R . .
H35B H 0.8309 0.7063 0.7628 0.032 Uiso 1 1 calc R . .
C36 C 0.8453(2) 0.66704(15) 0.65543(14) 0.0318(5) Uani 1 1 d . . .
H36A H 0.8947 0.6277 0.6330 0.038 Uiso 1 1 calc R . .
H36B H 0.8819 0.7215 0.6508 0.038 Uiso 1 1 calc R . .
C37 C 0.6995(3) 0.65426(15) 0.61010(15) 0.0380(6) Uani 1 1 d . . .
H37A H 0.6943 0.6590 0.5549 0.046 Uiso 1 1 calc R . .
H37B H 0.6659 0.5988 0.6136 0.046 Uiso 1 1 calc R . .
C38 C 0.6088(2) 0.71235(15) 0.63713(16) 0.0353(6) Uani 1 1 d . . .
H38A H 0.5174 0.6909 0.6132 0.042 Uiso 1 1 calc R . .
H38B H 0.6231 0.7139 0.6938 0.042 Uiso 1 1 calc R . .
C39 C 0.6282(2) 0.79725(14) 0.61764(14) 0.0283(5) Uani 1 1 d . . .
H39A H 0.6173 0.7960 0.5612 0.034 Uiso 1 1 calc R . .
H39B H 0.5605 0.8287 0.6317 0.034 Uiso 1 1 calc R . .
B1 B 0.5173(2) 0.69506(13) 0.21056(13) 0.0172(4) Uani 1 1 d . . .
C40 C 0.47622(18) 0.60157(12) 0.16891(12) 0.0187(4) Uani 1 1 d . . .
C41 C 0.50960(19) 0.53831(13) 0.21237(12) 0.0212(4) Uani 1 1 d . . .
C42 C 0.4884(2) 0.45821(13) 0.18273(14) 0.0239(4) Uani 1 1 d . . .
C43 C 0.4337(2) 0.43736(12) 0.10471(14) 0.0238(4) Uani 1 1 d . . .
C44 C 0.39945(19) 0.49723(13) 0.05880(12) 0.0214(4) Uani 1 1 d . . .
C45 C 0.42175(18) 0.57694(12) 0.09114(12) 0.0192(4) Uani 1 1 d . . .
C46 C 0.67784(18) 0.70063(11) 0.22697(12) 0.0179(4) Uani 1 1 d . . .
C47 C 0.76699(19) 0.70106(11) 0.29747(12) 0.0186(4) Uani 1 1 d . . .
C48 C 0.90022(19) 0.70022(12) 0.30559(12) 0.0206(4) Uani 1 1 d . . .
C49 C 0.94889(19) 0.69637(12) 0.24188(13) 0.0221(4) Uani 1 1 d . . .
C50 C 0.8647(2) 0.69496(12) 0.16982(13) 0.0218(4) Uani 1 1 d . . .
C51 C 0.73320(19) 0.69731(12) 0.16431(12) 0.0193(4) Uani 1 1 d . . .
C52 C 0.46553(18) 0.71395(12) 0.28971(12) 0.0186(4) Uani 1 1 d . . .
C53 C 0.37273(19) 0.66796(13) 0.31338(12) 0.0222(4) Uani 1 1 d . . .
C54 C 0.3288(2) 0.68961(14) 0.37825(13) 0.0254(4) Uani 1 1 d . . .
C55 C 0.3748(2) 0.76185(15) 0.42220(13) 0.0265(5) Uani 1 1 d . . .
C56 C 0.4656(2) 0.81100(13) 0.40064(12) 0.0232(4) Uani 1 1 d . . .
C57 C 0.50830(19) 0.78657(12) 0.33677(12) 0.0200(4) Uani 1 1 d . . .
C58 C 0.45138(19) 0.76376(12) 0.15756(11) 0.0182(4) Uani 1 1 d . . .
C59 C 0.31686(19) 0.75949(12) 0.12923(12) 0.0198(4) Uani 1 1 d . . .
C60 C 0.25086(19) 0.81783(13) 0.09130(12) 0.0222(4) Uani 1 1 d . . .
C61 C 0.3198(2) 0.88677(13) 0.08116(12) 0.0244(4) Uani 1 1 d . . .
C62 C 0.4529(2) 0.89456(12) 0.10799(13) 0.0239(4) Uani 1 1 d . . .
C63 C 0.51544(19) 0.83432(12) 0.14524(12) 0.0205(4) Uani 1 1 d . . .
F1 F 0.56804(12) 0.55399(7) 0.28858(7) 0.0256(3) Uani 1 1 d . . .
F2 F 0.52068(13) 0.40040(8) 0.22890(9) 0.0323(3) Uani 1 1 d . . .
F3 F 0.41541(13) 0.36007(7) 0.07448(9) 0.0310(3) Uani 1 1 d . . .
F4 F 0.34314(12) 0.47821(8) -0.01715(7) 0.0273(3) Uani 1 1 d . . .
F5 F 0.38805(11) 0.63059(7) 0.03998(7) 0.0222(2) Uani 1 1 d . . .
F6 F 0.72891(11) 0.70145(8) 0.36397(7) 0.0233(3) Uani 1 1 d . . .
F7 F 0.98174(12) 0.70220(8) 0.37613(8) 0.0277(3) Uani 1 1 d . . .
F8 F 1.07670(12) 0.69181(8) 0.24843(8) 0.0286(3) Uani 1 1 d . . .
F9 F 0.91064(13) 0.68972(8) 0.10651(8) 0.0302(3) Uani 1 1 d . . .
F10 F 0.65614(12) 0.69529(8) 0.09221(7) 0.0237(3) Uani 1 1 d . . .
F11 F 0.31720(12) 0.59675(8) 0.27299(8) 0.0273(3) Uani 1 1 d . . .
F12 F 0.24030(13) 0.64053(9) 0.39795(8) 0.0344(3) Uani 1 1 d . . .
F13 F 0.33111(14) 0.78458(9) 0.48441(8) 0.0361(3) Uani 1 1 d . . .
F14 F 0.51045(13) 0.88274(8) 0.44260(8) 0.0297(3) Uani 1 1 d . . .
F15 F 0.59775(12) 0.83774(7) 0.31946(7) 0.0227(3) Uani 1 1 d . . .
F16 F 0.24321(11) 0.69488(7) 0.13935(7) 0.0237(3) Uani 1 1 d . . .
F17 F 0.12061(12) 0.80849(8) 0.06467(8) 0.0297(3) Uani 1 1 d . . .
F18 F 0.25881(14) 0.94458(8) 0.04462(8) 0.0317(3) Uani 1 1 d . . .
F19 F 0.52201(14) 0.96105(8) 0.09813(9) 0.0340(3) Uani 1 1 d . . .
F20 F 0.64624(11) 0.84876(7) 0.17002(8) 0.0255(3) Uani 1 1 d . . .
Cl1 Cl 0.3195(2) 0.52911(12) 0.53635(10) 0.0645(4) Uani 0.50 1 d P A 1
C64A C 0.1355(5) 0.5113(2) 0.5136(2) 0.0685(11) Uani 0.50 1 d P . 1
C64B C 0.1355(5) 0.5113(2) 0.5136(2) 0.0685(11) Uani 0.50 1 d P . 2
H64B H 0.2274 0.5192 0.5227 0.082 Uiso 0.50 1 calc PR . 2
C65 C 0.0611(5) 0.5751(2) 0.4970(2) 0.0682(12) Uani 1 1 d . . .
H65 H 0.1024 0.6264 0.4949 0.082 Uiso 1 1 calc R . 1
C66 C -0.0764(5) 0.5639(2) 0.4831(2) 0.0725(13) Uani 1 1 d . . .
H66 H -0.1274 0.6075 0.4717 0.087 Uiso 1 1 calc 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
O2 Zr1 O1 92.15(6) . .
O2 Zr1 C3 92.20(7) . .
O1 Zr1 C3 132.75(6) . .
O2 Zr1 C14 82.86(7) . .
O1 Zr1 C14 123.65(6) . .
C3 Zr1 C14 103.57(7) . .
O2 Zr1 C2 78.41(7) . .
O1 Zr1 C2 103.54(6) . .
C3 Zr1 C2 32.46(7) . .
C14 Zr1 C2 129.61(7) . .
O2 Zr1 C15 81.59(7) . .
O1 Zr1 C15 91.53(6) . .
C3 Zr1 C15 135.61(7) . .
C14 Zr1 C15 32.14(6) . .
C2 Zr1 C15 155.28(7) . .
O2 Zr1 C13 113.02(7) . .
O1 Zr1 C13 129.48(6) . .
C3 Zr1 C13 91.02(7) . .
C14 Zr1 C13 32.15(7) . .
C2 Zr1 C13 123.43(7) . .
C15 Zr1 C13 53.13(6) . .
O2 Zr1 C12 133.38(6) . .
O1 Zr1 C12 99.03(6) . .
C3 Zr1 C12 111.32(7) . .
C14 Zr1 C12 53.40(7) . .
C2 Zr1 C12 140.07(7) . .
C15 Zr1 C12 53.20(7) . .
C13 Zr1 C12 32.30(6) . .
O2 Zr1 C11 110.68(7) . .
O1 Zr1 C11 77.71(6) . .
C3 Zr1 C11 142.28(7) . .
C14 Zr1 C11 53.04(6) . .
C2 Zr1 C11 170.85(7) . .
C15 Zr1 C11 32.00(6) . .
C13 Zr1 C11 52.93(6) . .
C12 Zr1 C11 31.90(6) . .
O2 Zr1 C1 100.15(7) . .
O1 Zr1 C1 80.07(6) . .
C3 Zr1 C1 52.88(7) . .
C14 Zr1 C1 156.15(7) . .
C2 Zr1 C1 31.61(7) . .
C15 Zr1 C1 171.45(7) . .
C13 Zr1 C1 132.10(7) . .
C12 Zr1 C1 126.29(7) . .
C11 Zr1 C1 142.32(7) . .
O2 Zr1 C4 124.10(7) . .
O1 Zr1 C4 121.22(6) . .
C3 Zr1 C4 31.97(7) . .
C14 Zr1 C4 106.96(7) . .
C2 Zr1 C4 52.54(7) . .
C15 Zr1 C4 133.76(7) . .
C13 Zr1 C4 80.67(7) . .
C12 Zr1 C4 87.58(7) . .
C11 Zr1 C4 118.93(7) . .
C1 Zr1 C4 51.80(6) . .
O2 Zr1 C5 129.68(7) . .
O1 Zr1 C5 90.21(6) . .
C3 Zr1 C5 52.70(7) . .
C14 Zr1 C5 134.39(7) . .
C2 Zr1 C5 52.34(7) . .
C15 Zr1 C5 148.59(7) . .
C13 Zr1 C5 103.46(7) . .
C12 Zr1 C5 95.59(7) . .
C11 Zr1 C5 118.88(7) . .
C1 Zr1 C5 31.33(7) . .
C4 Zr1 C5 31.14(6) . .
C26 P1 C35 113.86(10) . .
C26 P1 C31 109.67(10) . .
C35 P1 C31 108.85(10) . .
C26 P1 C27 108.01(10) . .
C35 P1 C27 103.11(10) . .
C31 P1 C27 113.30(10) . .
C21 O1 Zr1 144.04(13) . .
C39 O2 Zr1 167.14(14) . .
C2 C1 C5 108.67(19) . .
C2 C1 C6 125.3(2) . .
C5 C1 C6 125.5(2) . .
C2 C1 Zr1 72.68(12) . .
C5 C1 Zr1 75.48(12) . .
C6 C1 Zr1 124.33(14) . .
C1 C2 C3 107.95(19) . .
C1 C2 C7 125.7(2) . .
C3 C2 C7 126.1(2) . .
C1 C2 Zr1 75.71(12) . .
C3 C2 Zr1 73.19(12) . .
C7 C2 Zr1 121.40(15) . .
C4 C3 C2 107.10(19) . .
C4 C3 C8 126.4(2) . .
C2 C3 C8 125.7(2) . .
C4 C3 Zr1 76.94(12) . .
C2 C3 Zr1 74.35(12) . .
C8 C3 Zr1 122.71(15) . .
C5 C4 C3 108.35(19) . .
C5 C4 C9 122.9(2) . .
C3 C4 C9 126.5(2) . .
C5 C4 Zr1 74.72(11) . .
C3 C4 Zr1 71.09(11) . .
C9 C4 Zr1 133.67(14) . .
C4 C5 C1 107.84(19) . .
C4 C5 C10 123.6(2) . .
C1 C5 C10 126.1(2) . .
C4 C5 Zr1 74.13(11) . .
C1 C5 Zr1 73.18(11) . .
C10 C5 Zr1 132.50(15) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C15 108.17(18) . .
C12 C11 C16 127.61(19) . .
C15 C11 C16 123.83(19) . .
C12 C11 Zr1 73.46(11) . .
C15 C11 Zr1 72.89(11) . .
C16 C11 Zr1 125.07(13) . .
C11 C12 C13 107.47(18) . .
C11 C12 C17 125.86(19) . .
C13 C12 C17 125.80(19) . .
C11 C12 Zr1 74.64(11) . .
C13 C12 Zr1 73.41(11) . .
C17 C12 Zr1 125.93(14) . .
C14 C13 C12 108.13(18) . .
C14 C13 C18 122.84(19) . .
C12 C13 C18 126.9(2) . .
C14 C13 Zr1 73.50(11) . .
C12 C13 Zr1 74.29(11) . .
C18 C13 Zr1 131.17(14) . .
C15 C14 C13 108.04(18) . .
C15 C14 C19 127.0(2) . .
C13 C14 C19 124.7(2) . .
C15 C14 Zr1 74.28(11) . .
C13 C14 Zr1 74.35(11) . .
C19 C14 Zr1 122.55(15) . .
C14 C15 C11 108.16(18) . .
C14 C15 C20 127.1(2) . .
C11 C15 C20 124.51(19) . .
C14 C15 Zr1 73.59(11) . .
C11 C15 Zr1 75.11(11) . .
C20 C15 Zr1 121.38(14) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 C22 119.84(17) . .
O1 C21 C26 122.99(18) . .
C22 C21 C26 117.17(18) . .
C23 C22 C21 122.74(19) . .
C23 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C22 C23 C24 120.3(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 118.2(2) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 122.96(19) . .
C24 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C25 C26 C21 118.52(18) . .
C25 C26 P1 116.28(15) . .
C21 C26 P1 125.18(15) . .
C29 C27 C30 108.75(18) . .
C29 C27 C28 107.18(19) . .
C30 C27 C28 109.49(18) . .
C29 C27 P1 112.90(15) . .
C30 C27 P1 111.47(16) . .
C28 C27 P1 106.91(14) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C31 C33 108.25(19) . .
C34 C31 C32 110.2(2) . .
C33 C31 C32 107.41(18) . .
C34 C31 P1 107.48(15) . .
C33 C31 P1 113.94(16) . .
C32 C31 P1 109.53(15) . .
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 . .
C36 C35 P1 122.96(17) . .
C36 C35 H35A 106.6 . .
P1 C35 H35A 106.6 . .
C36 C35 H35B 106.6 . .
P1 C35 H35B 106.6 . .
H35A C35 H35B 106.6 . .
C35 C36 C37 110.4(2) . .
C35 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C38 C37 C36 116.2(2) . .
C38 C37 H37A 108.2 . .
C36 C37 H37A 108.2 . .
C38 C37 H37B 108.2 . .
C36 C37 H37B 108.2 . .
H37A C37 H37B 107.4 . .
C39 C38 C37 114.4(2) . .
C39 C38 H38A 108.7 . .
C37 C38 H38A 108.7 . .
C39 C38 H38B 108.7 . .
C37 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
O2 C39 C38 112.40(18) . .
O2 C39 H39A 109.1 . .
C38 C39 H39A 109.1 . .
O2 C39 H39B 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.9 . .
C58 B1 C52 101.61(15) . .
C58 B1 C46 113.21(16) . .
C52 B1 C46 113.69(16) . .
C58 B1 C40 114.40(16) . .
C52 B1 C40 113.28(16) . .
C46 B1 C40 101.21(15) . .
C45 C40 C41 113.35(18) . .
C45 C40 B1 126.99(18) . .
C41 C40 B1 119.32(18) . .
F1 C41 C42 115.98(18) . .
F1 C41 C40 119.57(18) . .
C42 C41 C40 124.5(2) . .
F2 C42 C43 119.59(19) . .
F2 C42 C41 120.9(2) . .
C43 C42 C41 119.5(2) . .
F3 C43 C44 120.9(2) . .
F3 C43 C42 120.4(2) . .
C44 C43 C42 118.66(19) . .
F4 C44 C43 119.70(19) . .
F4 C44 C45 120.41(19) . .
C43 C44 C45 119.9(2) . .
F5 C45 C40 121.30(18) . .
F5 C45 C44 114.57(18) . .
C40 C45 C44 124.11(19) . .
C47 C46 C51 113.77(18) . .
C47 C46 B1 127.06(18) . .
C51 C46 B1 118.89(17) . .
F6 C47 C46 121.37(17) . .
F6 C47 C48 115.20(18) . .
C46 C47 C48 123.43(19) . .
F7 C48 C49 119.54(18) . .
F7 C48 C47 120.30(19) . .
C49 C48 C47 120.16(19) . .
F8 C49 C48 120.89(19) . .
F8 C49 C50 119.9(2) . .
C48 C49 C50 119.17(18) . .
F9 C50 C49 119.94(18) . .
F9 C50 C51 121.15(19) . .
C49 C50 C51 118.9(2) . .
F10 C51 C50 115.94(18) . .
F10 C51 C46 119.50(17) . .
C50 C51 C46 124.55(19) . .
C53 C52 C57 113.10(19) . .
C53 C52 B1 127.18(18) . .
C57 C52 B1 119.48(18) . .
F11 C53 C52 121.15(19) . .
F11 C53 C54 114.71(19) . .
C52 C53 C54 124.1(2) . .
F12 C54 C55 119.9(2) . .
F12 C54 C53 120.2(2) . .
C55 C54 C53 119.9(2) . .
F13 C55 C54 120.7(2) . .
F13 C55 C56 120.7(2) . .
C54 C55 C56 118.6(2) . .
F14 C56 C57 121.0(2) . .
F14 C56 C55 119.37(19) . .
C57 C56 C55 119.6(2) . .
F15 C57 C56 116.20(18) . .
F15 C57 C52 119.17(18) . .
C56 C57 C52 124.6(2) . .
C63 C58 C59 113.31(18) . .
C63 C58 B1 126.27(17) . .
C59 C58 B1 119.87(17) . .
F16 C59 C60 116.31(18) . .
F16 C59 C58 119.08(18) . .
C60 C59 C58 124.61(19) . .
F17 C60 C61 119.73(19) . .
F17 C60 C59 120.87(19) . .
C61 C60 C59 119.40(19) . .
F18 C61 C62 120.3(2) . .
F18 C61 C60 120.9(2) . .
C62 C61 C60 118.71(19) . .
F19 C62 C61 119.65(19) . .
F19 C62 C63 120.28(19) . .
C61 C62 C63 120.1(2) . .
F20 C63 C62 115.01(18) . .
F20 C63 C58 121.09(18) . .
C62 C63 C58 123.89(19) . .
C66 C64A C65 120.4(4) 2_566 .
C66 C64A Cl1 120.2(3) 2_566 .
C65 C64A Cl1 119.3(3) . .
C64A C65 C66 120.3(4) . .
C64A C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C64B C66 C64A 0.0(3) 2_566 2_566
C64B C66 C65 119.3(4) 2_566 .
C64A C66 C65 119.3(4) 2_566 .
C64B C66 H66 120.4 2_566 .
C64A C66 H66 120.4 2_566 .
C65 C66 H66 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 1.9431(15) .
Zr1 O1 2.0847(14) .
Zr1 C3 2.547(2) .
Zr1 C14 2.554(2) .
Zr1 C2 2.562(2) .
Zr1 C15 2.563(2) .
Zr1 C13 2.565(2) .
Zr1 C12 2.576(2) .
Zr1 C11 2.591(2) .
Zr1 C1 2.601(2) .
Zr1 C4 2.623(2) .
Zr1 C5 2.631(2) .
P1 C26 1.804(2) .
P1 C35 1.822(2) .
P1 C31 1.867(2) .
P1 C27 1.869(2) .
O1 C21 1.325(2) .
O2 C39 1.409(3) .
C1 C2 1.407(3) .
C1 C5 1.413(3) .
C1 C6 1.508(3) .
C2 C3 1.428(3) .
C2 C7 1.503(3) .
C3 C4 1.426(3) .
C3 C8 1.507(3) .
C4 C5 1.410(3) .
C4 C9 1.506(3) .
C5 C10 1.505(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.420(3) .
C11 C15 1.421(3) .
C11 C16 1.501(3) .
C12 C13 1.430(3) .
C12 C17 1.507(3) .
C13 C14 1.417(3) .
C13 C18 1.504(3) .
C14 C15 1.416(3) .
C14 C19 1.501(3) .
C15 C20 1.505(3) .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.408(3) .
C21 C26 1.423(3) .
C22 C23 1.372(3) .
C22 H22 0.9500 .
C23 C24 1.395(3) .
C23 H23 0.9500 .
C24 C25 1.376(3) .
C24 H24 0.9500 .
C25 C26 1.409(3) .
C25 H25 0.9500 .
C27 C29 1.533(3) .
C27 C30 1.539(3) .
C27 C28 1.541(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C34 1.530(3) .
C31 C33 1.544(3) .
C31 C32 1.548(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.504(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.557(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.547(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.516(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
B1 C58 1.652(3) .
B1 C52 1.658(3) .
B1 C46 1.657(3) .
B1 C40 1.658(3) .
C40 C45 1.386(3) .
C40 C41 1.394(3) .
C41 F1 1.350(2) .
C41 C42 1.384(3) .
C42 F2 1.346(2) .
C42 C43 1.380(3) .
C43 F3 1.343(2) .
C43 C44 1.375(3) .
C44 F4 1.347(2) .
C44 C45 1.391(3) .
C45 F5 1.353(2) .
C46 C47 1.384(3) .
C46 C51 1.391(3) .
C47 F6 1.352(2) .
C47 C48 1.392(3) .
C48 F7 1.346(2) .
C48 C49 1.365(3) .
C49 F8 1.346(2) .
C49 C50 1.380(3) .
C50 F9 1.341(2) .
C50 C51 1.384(3) .
C51 F10 1.349(2) .
C52 C53 1.386(3) .
C52 C57 1.398(3) .
C53 F11 1.357(2) .
C53 C54 1.385(3) .
C54 F12 1.344(2) .
C54 C55 1.374(3) .
C55 F13 1.345(2) .
C55 C56 1.379(3) .
C56 F14 1.351(2) .
C56 C57 1.372(3) .
C57 F15 1.352(2) .
C58 C63 1.392(3) .
C58 C59 1.393(3) .
C59 F16 1.350(2) .
C59 C60 1.382(3) .
C60 F17 1.345(2) .
C60 C61 1.381(3) .
C61 F18 1.341(2) .
C61 C62 1.374(3) .
C62 F19 1.347(2) .
C62 C63 1.387(3) .
C63 F20 1.352(2) .
Cl1 C64A 1.898(5) .
C64A C66 1.387(5) 2_566
C64A C65 1.390(5) .
C65 C66 1.421(6) .
C65 H65 0.9500 .
C66 C64B 1.387(5) 2_566
C66 C64A 1.387(5) 2_566
C66 H66 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Zr1 O1 C21 170.2(2) . .
C3 Zr1 O1 C21 75.2(2) . .
C14 Zr1 O1 C21 -107.0(2) . .
C2 Zr1 O1 C21 91.6(2) . .
C15 Zr1 O1 C21 -108.2(2) . .
C13 Zr1 O1 C21 -67.3(2) . .
C12 Zr1 O1 C21 -55.2(2) . .
C11 Zr1 O1 C21 -79.1(2) . .
C1 Zr1 O1 C21 70.3(2) . .
C4 Zr1 O1 C21 37.4(2) . .
C5 Zr1 O1 C21 40.5(2) . .
O1 Zr1 O2 C39 153.7(7) . .
C3 Zr1 O2 C39 -73.4(7) . .
C14 Zr1 O2 C39 30.1(7) . .
C2 Zr1 O2 C39 -102.9(7) . .
C15 Zr1 O2 C39 62.5(7) . .
C13 Zr1 O2 C39 18.7(7) . .
C12 Zr1 O2 C39 49.1(7) . .
C11 Zr1 O2 C39 76.0(7) . .
C1 Zr1 O2 C39 -126.0(7) . .
C4 Zr1 O2 C39 -75.6(7) . .
C5 Zr1 O2 C39 -114.2(7) . .
O2 Zr1 C1 C2 47.14(13) . .
O1 Zr1 C1 C2 137.56(13) . .
C3 Zr1 C1 C2 -37.89(12) . .
C14 Zr1 C1 C2 -48.2(2) . .
C15 Zr1 C1 C2 148.1(4) . .
C13 Zr1 C1 C2 -87.06(15) . .
C12 Zr1 C1 C2 -128.47(13) . .
C11 Zr1 C1 C2 -167.90(12) . .
C4 Zr1 C1 C2 -78.59(13) . .
C5 Zr1 C1 C2 -115.29(18) . .
O2 Zr1 C1 C5 162.43(12) . .
O1 Zr1 C1 C5 -107.15(13) . .
C3 Zr1 C1 C5 77.40(13) . .
C14 Zr1 C1 C5 67.1(2) . .
C2 Zr1 C1 C5 115.29(18) . .
C15 Zr1 C1 C5 -96.6(5) . .
C13 Zr1 C1 C5 28.24(17) . .
C12 Zr1 C1 C5 -13.18(16) . .
C11 Zr1 C1 C5 -52.61(17) . .
C4 Zr1 C1 C5 36.70(12) . .
O2 Zr1 C1 C6 -74.3(2) . .
O1 Zr1 C1 C6 16.17(19) . .
C3 Zr1 C1 C6 -159.3(2) . .
C14 Zr1 C1 C6 -169.55(18) . .
C2 Zr1 C1 C6 -121.4(2) . .
C15 Zr1 C1 C6 26.7(6) . .
C13 Zr1 C1 C6 151.55(17) . .
C12 Zr1 C1 C6 110.14(19) . .
C11 Zr1 C1 C6 70.7(2) . .
C4 Zr1 C1 C6 160.0(2) . .
C5 Zr1 C1 C6 123.3(3) . .
C5 C1 C2 C3 -0.8(2) . .
C6 C1 C2 C3 -173.14(19) . .
Zr1 C1 C2 C3 66.66(14) . .
C5 C1 C2 C7 173.9(2) . .
C6 C1 C2 C7 1.6(3) . .
Zr1 C1 C2 C7 -118.6(2) . .
C5 C1 C2 Zr1 -67.50(14) . .
C6 C1 C2 Zr1 120.2(2) . .
O2 Zr1 C2 C1 -132.56(13) . .
O1 Zr1 C2 C1 -43.13(13) . .
C3 Zr1 C2 C1 114.15(18) . .
C14 Zr1 C2 C1 156.98(12) . .
C15 Zr1 C2 C1 -169.19(15) . .
C13 Zr1 C2 C1 117.39(13) . .
C12 Zr1 C2 C1 79.51(16) . .
C11 Zr1 C2 C1 53.7(5) . .
C4 Zr1 C2 C1 76.02(13) . .
C5 Zr1 C2 C1 36.44(12) . .
O2 Zr1 C2 C3 113.29(13) . .
O1 Zr1 C2 C3 -157.28(12) . .
C14 Zr1 C2 C3 42.83(16) . .
C15 Zr1 C2 C3 76.7(2) . .
C13 Zr1 C2 C3 3.24(16) . .
C12 Zr1 C2 C3 -34.64(18) . .
C11 Zr1 C2 C3 -60.5(5) . .
C1 Zr1 C2 C3 -114.15(18) . .
C4 Zr1 C2 C3 -38.13(12) . .
C5 Zr1 C2 C3 -77.71(13) . .
O2 Zr1 C2 C7 -9.21(18) . .
O1 Zr1 C2 C7 80.22(19) . .
C3 Zr1 C2 C7 -122.5(2) . .
C14 Zr1 C2 C7 -79.7(2) . .
C15 Zr1 C2 C7 -45.8(3) . .
C13 Zr1 C2 C7 -119.27(18) . .
C12 Zr1 C2 C7 -157.14(16) . .
C11 Zr1 C2 C7 177.0(4) . .
C1 Zr1 C2 C7 123.3(2) . .
C4 Zr1 C2 C7 -160.6(2) . .
C5 Zr1 C2 C7 159.8(2) . .
C1 C2 C3 C4 2.3(2) . .
C7 C2 C3 C4 -172.4(2) . .
Zr1 C2 C3 C4 70.62(14) . .
C1 C2 C3 C8 172.3(2) . .
C7 C2 C3 C8 -2.4(3) . .
Zr1 C2 C3 C8 -119.3(2) . .
C1 C2 C3 Zr1 -68.35(14) . .
C7 C2 C3 Zr1 117.0(2) . .
O2 Zr1 C3 C4 -176.46(13) . .
O1 Zr1 C3 C4 -81.49(14) . .
C14 Zr1 C3 C4 100.36(13) . .
C2 Zr1 C3 C4 -112.24(18) . .
C15 Zr1 C3 C4 103.33(14) . .
C13 Zr1 C3 C4 70.46(13) . .
C12 Zr1 C3 C4 44.70(14) . .
C11 Zr1 C3 C4 54.70(17) . .
C1 Zr1 C3 C4 -75.39(13) . .
C5 Zr1 C3 C4 -35.75(12) . .
O2 Zr1 C3 C2 -64.22(13) . .
O1 Zr1 C3 C2 30.75(16) . .
C14 Zr1 C3 C2 -147.40(13) . .
C15 Zr1 C3 C2 -144.42(13) . .
C13 Zr1 C3 C2 -177.30(13) . .
C12 Zr1 C3 C2 156.94(12) . .
C11 Zr1 C3 C2 166.94(12) . .
C1 Zr1 C3 C2 36.86(12) . .
C4 Zr1 C3 C2 112.24(18) . .
C5 Zr1 C3 C2 76.50(14) . .
O2 Zr1 C3 C8 58.48(18) . .
O1 Zr1 C3 C8 153.45(16) . .
C14 Zr1 C3 C8 -24.70(19) . .
C2 Zr1 C3 C8 122.7(2) . .
C15 Zr1 C3 C8 -21.7(2) . .
C13 Zr1 C3 C8 -54.61(18) . .
C12 Zr1 C3 C8 -80.36(19) . .
C11 Zr1 C3 C8 -70.4(2) . .
C1 Zr1 C3 C8 159.5(2) . .
C4 Zr1 C3 C8 -125.1(2) . .
C5 Zr1 C3 C8 -160.8(2) . .
C2 C3 C4 C5 -2.9(2) . .
C8 C3 C4 C5 -172.8(2) . .
Zr1 C3 C4 C5 65.98(14) . .
C2 C3 C4 C9 160.3(2) . .
C8 C3 C4 C9 -9.7(3) . .
Zr1 C3 C4 C9 -130.9(2) . .
C2 C3 C4 Zr1 -68.83(14) . .
C8 C3 C4 Zr1 121.2(2) . .
O2 Zr1 C4 C5 -111.74(13) . .
O1 Zr1 C4 C5 5.86(15) . .
C3 Zr1 C4 C5 -116.02(18) . .
C14 Zr1 C4 C5 155.42(12) . .
C2 Zr1 C4 C5 -77.27(14) . .
C15 Zr1 C4 C5 134.44(13) . .
C13 Zr1 C4 C5 136.71(13) . .
C12 Zr1 C4 C5 104.97(13) . .
C11 Zr1 C4 C5 98.77(13) . .
C1 Zr1 C4 C5 -36.94(12) . .
O2 Zr1 C4 C3 4.27(15) . .
O1 Zr1 C4 C3 121.88(12) . .
C14 Zr1 C4 C3 -88.56(13) . .
C2 Zr1 C4 C3 38.74(12) . .
C15 Zr1 C4 C3 -109.54(13) . .
C13 Zr1 C4 C3 -107.28(13) . .
C12 Zr1 C4 C3 -139.02(13) . .
C11 Zr1 C4 C3 -145.21(12) . .
C1 Zr1 C4 C3 79.08(14) . .
C5 Zr1 C4 C3 116.02(18) . .
O2 Zr1 C4 C9 127.1(2) . .
O1 Zr1 C4 C9 -115.3(2) . .
C3 Zr1 C4 C9 122.8(3) . .
C14 Zr1 C4 C9 34.2(2) . .
C2 Zr1 C4 C9 161.5(2) . .
C15 Zr1 C4 C9 13.3(3) . .
C13 Zr1 C4 C9 15.5(2) . .
C12 Zr1 C4 C9 -16.2(2) . .
C11 Zr1 C4 C9 -22.4(2) . .
C1 Zr1 C4 C9 -158.1(2) . .
C5 Zr1 C4 C9 -121.2(3) . .
C3 C4 C5 C1 2.4(2) . .
C9 C4 C5 C1 -161.53(19) . .
Zr1 C4 C5 C1 65.96(14) . .
C3 C4 C5 C10 165.5(2) . .
C9 C4 C5 C10 1.7(3) . .
Zr1 C4 C5 C10 -130.9(2) . .
C3 C4 C5 Zr1 -63.60(14) . .
C9 C4 C5 Zr1 132.5(2) . .
C2 C1 C5 C4 -0.9(2) . .
C6 C1 C5 C4 171.35(19) . .
Zr1 C1 C5 C4 -66.59(14) . .
C2 C1 C5 C10 -163.6(2) . .
C6 C1 C5 C10 8.7(3) . .
Zr1 C1 C5 C10 130.8(2) . .
C2 C1 C5 Zr1 65.66(14) . .
C6 C1 C5 Zr1 -122.1(2) . .
O2 Zr1 C5 C4 92.04(14) . .
O1 Zr1 C5 C4 -174.99(13) . .
C3 Zr1 C5 C4 36.74(12) . .
C14 Zr1 C5 C4 -33.83(17) . .
C2 Zr1 C5 C4 77.98(14) . .
C15 Zr1 C5 C4 -81.71(17) . .
C13 Zr1 C5 C4 -44.09(13) . .
C12 Zr1 C5 C4 -75.89(13) . .
C11 Zr1 C5 C4 -98.93(13) . .
C1 Zr1 C5 C4 114.75(18) . .
O2 Zr1 C5 C1 -22.71(16) . .
O1 Zr1 C5 C1 70.26(13) . .
C3 Zr1 C5 C1 -78.01(14) . .
C14 Zr1 C5 C1 -148.58(12) . .
C2 Zr1 C5 C1 -36.77(12) . .
C15 Zr1 C5 C1 163.54(13) . .
C13 Zr1 C5 C1 -158.84(12) . .
C12 Zr1 C5 C1 169.36(13) . .
C11 Zr1 C5 C1 146.32(12) . .
C4 Zr1 C5 C1 -114.75(18) . .
O2 Zr1 C5 C10 -146.69(19) . .
O1 Zr1 C5 C10 -53.7(2) . .
C3 Zr1 C5 C10 158.0(2) . .
C14 Zr1 C5 C10 87.4(2) . .
C2 Zr1 C5 C10 -160.7(2) . .
C15 Zr1 C5 C10 39.6(3) . .
C13 Zr1 C5 C10 77.2(2) . .
C12 Zr1 C5 C10 45.4(2) . .
C11 Zr1 C5 C10 22.3(2) . .
C1 Zr1 C5 C10 -124.0(3) . .
C4 Zr1 C5 C10 121.3(3) . .
O2 Zr1 C11 C12 -141.52(12) . .
O1 Zr1 C11 C12 130.84(12) . .
C3 Zr1 C11 C12 -17.81(17) . .
C14 Zr1 C11 C12 -78.29(13) . .
C2 Zr1 C11 C12 31.9(5) . .
C15 Zr1 C11 C12 -115.58(17) . .
C13 Zr1 C11 C12 -37.71(11) . .
C1 Zr1 C11 C12 75.64(15) . .
C4 Zr1 C11 C12 11.77(14) . .
C5 Zr1 C11 C12 47.49(13) . .
O2 Zr1 C11 C15 -25.94(13) . .
O1 Zr1 C11 C15 -113.58(12) . .
C3 Zr1 C11 C15 97.77(15) . .
C14 Zr1 C11 C15 37.29(12) . .
C2 Zr1 C11 C15 147.5(4) . .
C13 Zr1 C11 C15 77.87(13) . .
C12 Zr1 C11 C15 115.58(17) . .
C1 Zr1 C11 C15 -168.77(12) . .
C4 Zr1 C11 C15 127.36(12) . .
C5 Zr1 C11 C15 163.07(11) . .
O2 Zr1 C11 C16 93.77(18) . .
O1 Zr1 C11 C16 6.13(17) . .
C3 Zr1 C11 C16 -142.52(17) . .
C14 Zr1 C11 C16 157.0(2) . .
C2 Zr1 C11 C16 -92.8(5) . .
C15 Zr1 C11 C16 119.7(2) . .
C13 Zr1 C11 C16 -162.4(2) . .
C12 Zr1 C11 C16 -124.7(2) . .
C1 Zr1 C11 C16 -49.1(2) . .
C4 Zr1 C11 C16 -112.93(18) . .
C5 Zr1 C11 C16 -77.22(19) . .
C15 C11 C12 C13 1.5(2) . .
C16 C11 C12 C13 -171.52(19) . .
Zr1 C11 C12 C13 66.62(14) . .
C15 C11 C12 C17 171.34(19) . .
C16 C11 C12 C17 -1.7(3) . .
Zr1 C11 C12 C17 -123.5(2) . .
C15 C11 C12 Zr1 -65.14(14) . .
C16 C11 C12 Zr1 121.9(2) . .
O2 Zr1 C12 C11 53.22(15) . .
O1 Zr1 C12 C11 -48.46(12) . .
C3 Zr1 C12 C11 168.41(11) . .
C14 Zr1 C12 C11 77.04(13) . .
C2 Zr1 C12 C11 -172.48(12) . .
C15 Zr1 C12 C11 36.65(11) . .
C13 Zr1 C12 C11 114.00(17) . .
C1 Zr1 C12 C11 -132.73(12) . .
C4 Zr1 C12 C11 -169.70(12) . .
C5 Zr1 C12 C11 -139.57(12) . .
O2 Zr1 C12 C13 -60.77(15) . .
O1 Zr1 C12 C13 -162.46(12) . .
C3 Zr1 C12 C13 54.41(13) . .
C14 Zr1 C12 C13 -36.96(12) . .
C2 Zr1 C12 C13 73.53(16) . .
C15 Zr1 C12 C13 -77.35(13) . .
C11 Zr1 C12 C13 -114.00(17) . .
C1 Zr1 C12 C13 113.27(13) . .
C4 Zr1 C12 C13 76.30(12) . .
C5 Zr1 C12 C13 106.43(12) . .
O2 Zr1 C12 C17 176.68(16) . .
O1 Zr1 C12 C17 74.99(18) . .
C3 Zr1 C12 C17 -68.14(19) . .
C14 Zr1 C12 C17 -159.5(2) . .
C2 Zr1 C12 C17 -49.0(2) . .
C15 Zr1 C12 C17 160.1(2) . .
C13 Zr1 C12 C17 -122.5(2) . .
C11 Zr1 C12 C17 123.5(2) . .
C1 Zr1 C12 C17 -9.3(2) . .
C4 Zr1 C12 C17 -46.25(18) . .
C5 Zr1 C12 C17 -16.12(18) . .
C11 C12 C13 C14 -1.2(2) . .
C17 C12 C13 C14 -171.05(19) . .
Zr1 C12 C13 C14 66.26(14) . .
C11 C12 C13 C18 162.5(2) . .
C17 C12 C13 C18 -7.4(3) . .
Zr1 C12 C13 C18 -130.1(2) . .
C11 C12 C13 Zr1 -67.45(13) . .
C17 C12 C13 Zr1 122.7(2) . .
O2 Zr1 C13 C14 21.57(14) . .
O1 Zr1 C13 C14 -92.19(13) . .
C3 Zr1 C13 C14 114.39(13) . .
C2 Zr1 C13 C14 112.65(13) . .
C15 Zr1 C13 C14 -37.27(12) . .
C12 Zr1 C13 C14 -114.87(18) . .
C11 Zr1 C13 C14 -77.63(13) . .
C1 Zr1 C13 C14 151.50(12) . .
C4 Zr1 C13 C14 144.77(13) . .
C5 Zr1 C13 C14 166.15(12) . .
O2 Zr1 C13 C12 136.44(12) . .
O1 Zr1 C13 C12 22.68(15) . .
C3 Zr1 C13 C12 -130.74(12) . .
C14 Zr1 C13 C12 114.87(18) . .
C2 Zr1 C13 C12 -132.48(12) . .
C15 Zr1 C13 C12 77.59(13) . .
C11 Zr1 C13 C12 37.23(11) . .
C1 Zr1 C13 C12 -93.63(14) . .
C4 Zr1 C13 C12 -100.36(12) . .
C5 Zr1 C13 C12 -78.98(13) . .
O2 Zr1 C13 C18 -97.9(2) . .
O1 Zr1 C13 C18 148.32(19) . .
C3 Zr1 C13 C18 -5.1(2) . .
C14 Zr1 C13 C18 -119.5(3) . .
C2 Zr1 C13 C18 -6.8(2) . .
C15 Zr1 C13 C18 -156.8(2) . .
C12 Zr1 C13 C18 125.6(3) . .
C11 Zr1 C13 C18 162.9(2) . .
C1 Zr1 C13 C18 32.0(2) . .
C4 Zr1 C13 C18 25.3(2) . .
C5 Zr1 C13 C18 46.7(2) . .
C12 C13 C14 C15 0.4(2) . .
C18 C13 C14 C15 -164.03(19) . .
Zr1 C13 C14 C15 67.22(14) . .
C12 C13 C14 C19 174.2(2) . .
C18 C13 C14 C19 9.7(3) . .
Zr1 C13 C14 C19 -119.1(2) . .
C12 C13 C14 Zr1 -66.79(14) . .
C18 C13 C14 Zr1 128.8(2) . .
O2 Zr1 C14 C15 85.55(13) . .
O1 Zr1 C14 C15 -2.28(15) . .
C3 Zr1 C14 C15 176.09(12) . .
C2 Zr1 C14 C15 154.04(12) . .
C13 Zr1 C14 C15 -114.39(18) . .
C12 Zr1 C14 C15 -77.25(13) . .
C11 Zr1 C14 C15 -37.12(12) . .
C1 Zr1 C14 C15 -175.50(16) . .
C4 Zr1 C14 C15 -150.91(12) . .
C5 Zr1 C14 C15 -133.40(13) . .
O2 Zr1 C14 C13 -160.06(13) . .
O1 Zr1 C14 C13 112.11(12) . .
C3 Zr1 C14 C13 -69.52(13) . .
C2 Zr1 C14 C13 -91.57(14) . .
C15 Zr1 C14 C13 114.39(18) . .
C12 Zr1 C14 C13 37.14(12) . .
C11 Zr1 C14 C13 77.27(13) . .
C1 Zr1 C14 C13 -61.1(2) . .
C4 Zr1 C14 C13 -36.52(13) . .
C5 Zr1 C14 C13 -19.01(16) . .
O2 Zr1 C14 C19 -38.59(18) . .
O1 Zr1 C14 C19 -126.42(17) . .
C3 Zr1 C14 C19 51.95(19) . .
C2 Zr1 C14 C19 29.9(2) . .
C15 Zr1 C14 C19 -124.1(2) . .
C13 Zr1 C14 C19 121.5(2) . .
C12 Zr1 C14 C19 158.6(2) . .
C11 Zr1 C14 C19 -161.3(2) . .
C1 Zr1 C14 C19 60.4(3) . .
C4 Zr1 C14 C19 84.95(18) . .
C5 Zr1 C14 C19 102.46(19) . .
C13 C14 C15 C11 0.5(2) . .
C19 C14 C15 C11 -173.1(2) . .
Zr1 C14 C15 C11 67.76(14) . .
C13 C14 C15 C20 175.5(2) . .
C19 C14 C15 C20 1.9(4) . .
Zr1 C14 C15 C20 -117.2(2) . .
C13 C14 C15 Zr1 -67.27(14) . .
C19 C14 C15 Zr1 119.2(2) . .
C12 C11 C15 C14 -1.2(2) . .
C16 C11 C15 C14 172.10(18) . .
Zr1 C11 C15 C14 -66.74(14) . .
C12 C11 C15 C20 -176.39(19) . .
C16 C11 C15 C20 -3.1(3) . .
Zr1 C11 C15 C20 118.1(2) . .
C12 C11 C15 Zr1 65.51(14) . .
C16 C11 C15 Zr1 -121.16(19) . .
O2 Zr1 C15 C14 -89.95(13) . .
O1 Zr1 C15 C14 178.10(13) . .
C3 Zr1 C15 C14 -5.44(17) . .
C2 Zr1 C15 C14 -53.7(2) . .
C13 Zr1 C15 C14 37.28(12) . .
C12 Zr1 C15 C14 77.95(13) . .
C11 Zr1 C15 C14 114.49(18) . .
C1 Zr1 C15 C14 167.7(4) . .
C4 Zr1 C15 C14 40.08(16) . .
C5 Zr1 C15 C14 85.19(17) . .
O2 Zr1 C15 C11 155.57(12) . .
O1 Zr1 C15 C11 63.62(12) . .
C3 Zr1 C15 C11 -119.93(13) . .
C14 Zr1 C15 C11 -114.49(18) . .
C2 Zr1 C15 C11 -168.22(15) . .
C13 Zr1 C15 C11 -77.20(13) . .
C12 Zr1 C15 C11 -36.53(11) . .
C1 Zr1 C15 C11 53.2(5) . .
C4 Zr1 C15 C11 -74.41(14) . .
C5 Zr1 C15 C11 -29.29(19) . .
O2 Zr1 C15 C20 33.93(17) . .
O1 Zr1 C15 C20 -58.02(17) . .
C3 Zr1 C15 C20 118.44(17) . .
C14 Zr1 C15 C20 123.9(2) . .
C2 Zr1 C15 C20 70.1(2) . .
C13 Zr1 C15 C20 161.2(2) . .
C12 Zr1 C15 C20 -158.2(2) . .
C11 Zr1 C15 C20 -121.6(2) . .
C1 Zr1 C15 C20 -68.4(5) . .
C4 Zr1 C15 C20 163.96(15) . .
C5 Zr1 C15 C20 -150.93(16) . .
Zr1 O1 C21 C22 10.3(3) . .
Zr1 O1 C21 C26 -170.26(15) . .
O1 C21 C22 C23 -178.09(19) . .
C26 C21 C22 C23 2.5(3) . .
C21 C22 C23 C24 -1.2(3) . .
C22 C23 C24 C25 -0.3(3) . .
C23 C24 C25 C26 0.5(4) . .
C24 C25 C26 C21 0.8(3) . .
C24 C25 C26 P1 -177.97(18) . .
O1 C21 C26 C25 178.36(19) . .
C22 C21 C26 C25 -2.2(3) . .
O1 C21 C26 P1 -2.9(3) . .
C22 C21 C26 P1 176.46(15) . .
C35 P1 C26 C25 -176.48(16) . .
C31 P1 C26 C25 -54.26(19) . .
C27 P1 C26 C25 69.65(18) . .
C35 P1 C26 C21 4.8(2) . .
C31 P1 C26 C21 127.03(18) . .
C27 P1 C26 C21 -109.06(18) . .
C26 P1 C27 C29 -46.50(18) . .
C35 P1 C27 C29 -167.32(16) . .
C31 P1 C27 C29 75.19(18) . .
C26 P1 C27 C30 -169.25(14) . .
C35 P1 C27 C30 69.93(16) . .
C31 P1 C27 C30 -47.57(18) . .
C26 P1 C27 C28 71.12(17) . .
C35 P1 C27 C28 -49.70(17) . .
C31 P1 C27 C28 -167.19(15) . .
C26 P1 C31 C34 -40.45(18) . .
C35 P1 C31 C34 84.71(18) . .
C27 P1 C31 C34 -161.20(15) . .
C26 P1 C31 C33 79.49(18) . .
C35 P1 C31 C33 -155.35(16) . .
C27 P1 C31 C33 -41.27(19) . .
C26 P1 C31 C32 -160.19(16) . .
C35 P1 C31 C32 -35.03(19) . .
C27 P1 C31 C32 79.06(18) . .
C26 P1 C35 C36 74.5(2) . .
C31 P1 C35 C36 -48.1(2) . .
C27 P1 C35 C36 -168.73(19) . .
P1 C35 C36 C37 161.55(17) . .
C35 C36 C37 C38 60.3(3) . .
C36 C37 C38 C39 71.7(3) . .
Zr1 O2 C39 C38 -149.8(6) . .
C37 C38 C39 O2 -64.9(3) . .
C58 B1 C40 C45 16.9(3) . .
C52 B1 C40 C45 132.7(2) . .
C46 B1 C40 C45 -105.2(2) . .
C58 B1 C40 C41 -170.28(17) . .
C52 B1 C40 C41 -54.4(2) . .
C46 B1 C40 C41 67.6(2) . .
C45 C40 C41 F1 177.58(17) . .
B1 C40 C41 F1 3.8(3) . .
C45 C40 C41 C42 -1.7(3) . .
B1 C40 C41 C42 -175.43(19) . .
F1 C41 C42 F2 2.3(3) . .
C40 C41 C42 F2 -178.42(19) . .
F1 C41 C42 C43 -177.51(18) . .
C40 C41 C42 C43 1.7(3) . .
F2 C42 C43 F3 -1.5(3) . .
C41 C42 C43 F3 178.28(18) . .
F2 C42 C43 C44 178.94(18) . .
C41 C42 C43 C44 -1.2(3) . .
F3 C43 C44 F4 2.0(3) . .
C42 C43 C44 F4 -178.45(18) . .
F3 C43 C44 C45 -178.69(18) . .
C42 C43 C44 C45 0.8(3) . .
C41 C40 C45 F5 -177.51(17) . .
B1 C40 C45 F5 -4.3(3) . .
C41 C40 C45 C44 1.2(3) . .
B1 C40 C45 C44 174.41(18) . .
F4 C44 C45 F5 -2.8(3) . .
C43 C44 C45 F5 177.93(17) . .
F4 C44 C45 C40 178.39(18) . .
C43 C44 C45 C40 -0.9(3) . .
C58 B1 C46 C47 130.8(2) . .
C52 B1 C46 C47 15.5(3) . .
C40 B1 C46 C47 -106.3(2) . .
C58 B1 C46 C51 -55.7(2) . .
C52 B1 C46 C51 -170.94(17) . .
C40 B1 C46 C51 67.3(2) . .
C51 C46 C47 F6 -177.78(17) . .
B1 C46 C47 F6 -4.0(3) . .
C51 C46 C47 C48 1.5(3) . .
B1 C46 C47 C48 175.31(18) . .
F6 C47 C48 F7 -1.9(3) . .
C46 C47 C48 F7 178.76(18) . .
F6 C47 C48 C49 177.25(18) . .
C46 C47 C48 C49 -2.1(3) . .
F7 C48 C49 F8 2.3(3) . .
C47 C48 C49 F8 -176.93(18) . .
F7 C48 C49 C50 -179.53(18) . .
C47 C48 C49 C50 1.3(3) . .
F8 C49 C50 F9 -0.6(3) . .
C48 C49 C50 F9 -178.80(18) . .
F8 C49 C50 C51 178.09(17) . .
C48 C49 C50 C51 -0.1(3) . .
F9 C50 C51 F10 -1.0(3) . .
C49 C50 C51 F10 -179.63(17) . .
F9 C50 C51 C46 178.27(18) . .
C49 C50 C51 C46 -0.4(3) . .
C47 C46 C51 F10 178.96(17) . .
B1 C46 C51 F10 4.6(3) . .
C47 C46 C51 C50 -0.3(3) . .
B1 C46 C51 C50 -174.66(18) . .
C58 B1 C52 C53 108.3(2) . .
C46 B1 C52 C53 -129.8(2) . .
C40 B1 C52 C53 -14.9(3) . .
C58 B1 C52 C57 -65.7(2) . .
C46 B1 C52 C57 56.2(2) . .
C40 B1 C52 C57 171.06(17) . .
C57 C52 C53 F11 177.83(17) . .
B1 C52 C53 F11 3.5(3) . .
C57 C52 C53 C54 -1.9(3) . .
B1 C52 C53 C54 -176.28(19) . .
F11 C53 C54 F12 1.6(3) . .
C52 C53 C54 F12 -178.61(19) . .
F11 C53 C54 C55 -177.77(19) . .
C52 C53 C54 C55 2.0(3) . .
F12 C54 C55 F13 -0.8(3) . .
C53 C54 C55 F13 178.56(19) . .
F12 C54 C55 C56 179.99(19) . .
C53 C54 C55 C56 -0.6(3) . .
F13 C55 C56 F14 -0.1(3) . .
C54 C55 C56 F14 179.05(19) . .
F13 C55 C56 C57 -179.76(19) . .
C54 C55 C56 C57 -0.6(3) . .
F14 C56 C57 F15 0.7(3) . .
C55 C56 C57 F15 -179.67(18) . .
F14 C56 C57 C52 -179.06(18) . .
C55 C56 C57 C52 0.5(3) . .
C53 C52 C57 F15 -179.11(17) . .
B1 C52 C57 F15 -4.3(3) . .
C53 C52 C57 C56 0.7(3) . .
B1 C52 C57 C56 175.48(18) . .
C52 B1 C58 C63 103.6(2) . .
C46 B1 C58 C63 -18.7(3) . .
C40 B1 C58 C63 -134.0(2) . .
C52 B1 C58 C59 -67.3(2) . .
C46 B1 C58 C59 170.44(17) . .
C40 B1 C58 C59 55.2(2) . .
C63 C58 C59 F16 -178.30(17) . .
B1 C58 C59 F16 -6.3(3) . .
C63 C58 C59 C60 1.0(3) . .
B1 C58 C59 C60 173.02(19) . .
F16 C59 C60 F17 -1.7(3) . .
C58 C59 C60 F17 179.00(19) . .
F16 C59 C60 C61 177.92(18) . .
C58 C59 C60 C61 -1.4(3) . .
F17 C60 C61 F18 -0.4(3) . .
C59 C60 C61 F18 180.00(19) . .
F17 C60 C61 C62 -179.21(19) . .
C59 C60 C61 C62 1.2(3) . .
F18 C61 C62 F19 0.7(3) . .
C60 C61 C62 F19 179.47(19) . .
F18 C61 C62 C63 -179.54(19) . .
C60 C61 C62 C63 -0.7(3) . .
F19 C62 C63 F20 0.6(3) . .
C61 C62 C63 F20 -179.23(19) . .
F19 C62 C63 C58 -179.80(19) . .
C61 C62 C63 C58 0.4(3) . .
C59 C58 C63 F20 179.12(18) . .
B1 C58 C63 F20 7.7(3) . .
C59 C58 C63 C62 -0.5(3) . .
B1 C58 C63 C62 -171.9(2) . .
C66 C64A C65 C66 -0.1(6) 2_566 .
Cl1 C64A C65 C66 -177.2(3) . .
C64A C65 C66 C64B 0.1(5) . 2_566
C64A C65 C66 C64A 0.1(5) . 2_566
