#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107106.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_4107106
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_sum            'C67 H64 B Cl F21 O P Zr'
_chemical_formula_weight         1452.63
_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                93.034(6)
_cell_angle_beta                 102.341(6)
_cell_angle_gamma                95.100(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7652(12)
_cell_length_b                   16.9370(17)
_cell_length_c                   17.8214(19)
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.46
_cell_volume                     3153.1(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59739
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.604
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0104P)²+65.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                12652
_reflns_number_total             14325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207936p_si_011.cif
_cod_data_source_block           amc233iprcl_0m
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4107106
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 0.38343(8) 0.91531(4) 0.71376(5) 0.02059(19) Uani 1 1 d . . .
Cl1 Cl 0.1896(2) 0.82423(13) 0.66189(13) 0.0301(5) Uani 1 1 d . . .
O1 O 0.4875(5) 0.8290(3) 0.7644(3) 0.0197(11) Uani 1 1 d . . .
P1 P 0.51090(18) 0.63984(11) 0.79563(13) 0.0187(4) Uani 1 1 d . . .
C1 C 0.5226(10) 0.8932(5) 0.6114(6) 0.033(2) Uani 1 1 d . . .
C2 C 0.5601(11) 0.9701(5) 0.6474(7) 0.042(3) Uani 1 1 d . . .
C3 C 0.4566(12) 1.0162(6) 0.6242(7) 0.046(3) Uani 1 1 d . . .
C4 C 0.3520(12) 0.9677(5) 0.5799(6) 0.041(3) Uani 1 1 d . . .
C5 C 0.3932(11) 0.8907(6) 0.5696(5) 0.036(2) Uani 1 1 d . . .
C6 C 0.6110(11) 0.8306(6) 0.6089(7) 0.044(3) Uani 1 1 d . . .
H6A H 0.6861 0.8526 0.5912 0.066 Uiso 1 1 calc R . .
H6B H 0.5667 0.7858 0.5733 0.066 Uiso 1 1 calc R . .
H6C H 0.6381 0.8122 0.6605 0.066 Uiso 1 1 calc R . .
C7 C 0.6956(12) 1.0033(7) 0.6845(9) 0.060(4) Uani 1 1 d . . .
H7A H 0.7489 0.9595 0.6951 0.091 Uiso 1 1 calc R . .
H7B H 0.6965 1.0339 0.7329 0.091 Uiso 1 1 calc R . .
H7C H 0.7293 1.0380 0.6497 0.091 Uiso 1 1 calc R . .
C8 C 0.4744(16) 1.1060(7) 0.6272(9) 0.067(4) Uani 1 1 d . . .
H8A H 0.5221 1.1227 0.5887 0.100 Uiso 1 1 calc R . .
H8B H 0.5220 1.1269 0.6786 0.100 Uiso 1 1 calc R . .
H8C H 0.3906 1.1265 0.6163 0.100 Uiso 1 1 calc R . .
C9 C 0.2257(14) 0.9923(7) 0.5392(7) 0.055(3) Uani 1 1 d . . .
H9A H 0.2184 1.0473 0.5567 0.082 Uiso 1 1 calc R . .
H9B H 0.1561 0.9572 0.5510 0.082 Uiso 1 1 calc R . .
H9C H 0.2201 0.9886 0.4835 0.082 Uiso 1 1 calc R . .
C10 C 0.3194(12) 0.8274(6) 0.5141(6) 0.046(3) Uani 1 1 d . . .
H10A H 0.3691 0.7816 0.5137 0.068 Uiso 1 1 calc R . .
H10B H 0.3010 0.8471 0.4626 0.068 Uiso 1 1 calc R . .
H10C H 0.2389 0.8112 0.5290 0.068 Uiso 1 1 calc R . .
C11 C 0.3974(8) 0.9539(5) 0.8573(5) 0.0218(16) Uani 1 1 d . . .
C12 C 0.4263(8) 1.0242(5) 0.8216(5) 0.0234(17) Uani 1 1 d . . .
C13 C 0.3115(8) 1.0408(5) 0.7703(5) 0.0249(17) Uani 1 1 d . . .
C14 C 0.2177(7) 0.9798(5) 0.7728(5) 0.0222(16) Uani 1 1 d . . .
C15 C 0.2680(8) 0.9247(5) 0.8254(5) 0.0243(17) Uani 1 1 d . . .
C16 C 0.4829(10) 0.9193(5) 0.9227(5) 0.033(2) Uani 1 1 d . . .
H16A H 0.4506 0.9269 0.9697 0.049 Uiso 1 1 calc R . .
H16B H 0.5698 0.9460 0.9308 0.049 Uiso 1 1 calc R . .
H16C H 0.4841 0.8623 0.9102 0.049 Uiso 1 1 calc R . .
C17 C 0.5483(10) 1.0808(5) 0.8465(7) 0.042(3) Uani 1 1 d . . .
H17A H 0.5419 1.1159 0.8907 0.063 Uiso 1 1 calc R . .
H17B H 0.5598 1.1127 0.8037 0.063 Uiso 1 1 calc R . .
H17C H 0.6215 1.0500 0.8610 0.063 Uiso 1 1 calc R . .
C18 C 0.2820(12) 1.1181(5) 0.7371(6) 0.043(3) Uani 1 1 d . . .
H18A H 0.2603 1.1103 0.6807 0.064 Uiso 1 1 calc R . .
H18B H 0.3569 1.1573 0.7534 0.064 Uiso 1 1 calc R . .
H18C H 0.2095 1.1372 0.7553 0.064 Uiso 1 1 calc R . .
C19 C 0.0774(9) 0.9787(7) 0.7348(6) 0.039(2) Uani 1 1 d . . .
H19A H 0.0337 1.0068 0.7693 0.059 Uiso 1 1 calc R . .
H19B H 0.0388 0.9235 0.7239 0.059 Uiso 1 1 calc R . .
H19C H 0.0690 1.0049 0.6865 0.059 Uiso 1 1 calc R . .
C20 C 0.1962(9) 0.8558(5) 0.8526(6) 0.032(2) Uani 1 1 d . . .
H20A H 0.2565 0.8195 0.8764 0.048 Uiso 1 1 calc R . .
H20B H 0.1350 0.8275 0.8086 0.048 Uiso 1 1 calc R . .
H20C H 0.1501 0.8754 0.8904 0.048 Uiso 1 1 calc R . .
C21 C 0.5992(7) 0.8074(4) 0.8003(5) 0.0187(15) Uani 1 1 d . . .
C22 C 0.7027(8) 0.8681(5) 0.8257(6) 0.031(2) Uani 1 1 d . . .
H22 H 0.6879 0.9215 0.8163 0.037 Uiso 1 1 calc R . .
C23 C 0.8212(8) 0.8532(5) 0.8626(6) 0.033(2) Uani 1 1 d . . .
H23 H 0.8870 0.8957 0.8787 0.040 Uiso 1 1 calc R . .
C24 C 0.8463(8) 0.7748(5) 0.8769(6) 0.031(2) Uani 1 1 d . . .
H24 H 0.9291 0.7634 0.9021 0.037 Uiso 1 1 calc R . .
C25 C 0.7485(8) 0.7145(4) 0.8537(5) 0.0220(16) Uani 1 1 d . . .
H25 H 0.7656 0.6615 0.8634 0.026 Uiso 1 1 calc R . .
C26 C 0.6243(7) 0.7283(4) 0.8162(4) 0.0168(14) Uani 1 1 d . . .
C27 C 0.4671(8) 0.6174(5) 0.8893(5) 0.0273(19) Uani 1 1 d . . .
C28 C 0.3939(9) 0.5340(6) 0.8856(7) 0.039(3) Uani 1 1 d . . .
H28A H 0.3619 0.5281 0.9328 0.059 Uiso 1 1 calc R . .
H28B H 0.4516 0.4933 0.8808 0.059 Uiso 1 1 calc R . .
H28C H 0.3217 0.5277 0.8410 0.059 Uiso 1 1 calc R . .
C29 C 0.5843(8) 0.6222(6) 0.9557(5) 0.0305(19) Uani 1 1 d . . .
H29A H 0.6255 0.6769 0.9644 0.046 Uiso 1 1 calc R . .
H29B H 0.6447 0.5865 0.9427 0.046 Uiso 1 1 calc R . .
H29C H 0.5580 0.6063 1.0025 0.046 Uiso 1 1 calc R . .
C30 C 0.3832(9) 0.6815(6) 0.9058(6) 0.032(2) Uani 1 1 d . . .
H30A H 0.3603 0.6742 0.9555 0.048 Uiso 1 1 calc R . .
H30B H 0.3053 0.6774 0.8650 0.048 Uiso 1 1 calc R . .
H30C H 0.4302 0.7341 0.9074 0.048 Uiso 1 1 calc R . .
C31 C 0.5860(8) 0.5574(5) 0.7537(6) 0.0276(19) Uani 1 1 d . . .
C32 C 0.4782(9) 0.4947(5) 0.7098(7) 0.037(2) Uani 1 1 d . . .
H32A H 0.4208 0.5198 0.6699 0.055 Uiso 1 1 calc R . .
H32B H 0.4299 0.4725 0.7459 0.055 Uiso 1 1 calc R . .
H32C H 0.5157 0.4520 0.6857 0.055 Uiso 1 1 calc R . .
C33 C 0.6742(7) 0.5123(5) 0.8130(6) 0.0266(19) Uani 1 1 d . . .
H33A H 0.6259 0.4903 0.8493 0.040 Uiso 1 1 calc R . .
H33B H 0.7466 0.5490 0.8412 0.040 Uiso 1 1 calc R . .
H33C H 0.7058 0.4689 0.7862 0.040 Uiso 1 1 calc R . .
C34 C 0.6637(9) 0.5904(5) 0.6973(6) 0.032(2) Uani 1 1 d . . .
H34A H 0.7017 0.5471 0.6747 0.047 Uiso 1 1 calc R . .
H34B H 0.7317 0.6305 0.7249 0.047 Uiso 1 1 calc R . .
H34C H 0.6074 0.6148 0.6563 0.047 Uiso 1 1 calc R . .
C35 C 0.3660(7) 0.6635(4) 0.7285(5) 0.0200(15) Uani 1 1 d . . .
H35 H 0.3456 0.7156 0.7494 0.024 Uiso 1 1 calc R . .
C36 C 0.3894(9) 0.6778(5) 0.6487(5) 0.0290(18) Uani 1 1 d . . .
H36A H 0.3972 0.6270 0.6220 0.044 Uiso 1 1 calc R . .
H36B H 0.4685 0.7131 0.6537 0.044 Uiso 1 1 calc R . .
H36C H 0.3176 0.7026 0.6190 0.044 Uiso 1 1 calc R . .
C37 C 0.2421(7) 0.6064(5) 0.7181(6) 0.029(2) Uani 1 1 d . . .
H37A H 0.1731 0.6271 0.6816 0.043 Uiso 1 1 calc R . .
H37B H 0.2180 0.6024 0.7679 0.043 Uiso 1 1 calc R . .
H37C H 0.2566 0.5537 0.6983 0.043 Uiso 1 1 calc R . .
B2 B 0.9757(8) 0.3049(5) 0.8015(5) 0.0151(15) Uani 1 1 d . . .
C38 C 1.0339(7) 0.2892(4) 0.7234(4) 0.0168(14) Uani 1 1 d . . .
C39 C 0.9947(7) 0.2193(4) 0.6782(5) 0.0185(15) Uani 1 1 d . . .
C40 C 1.0396(8) 0.1982(5) 0.6142(5) 0.0257(18) Uani 1 1 d . . .
C41 C 1.1316(8) 0.2471(6) 0.5925(5) 0.0268(18) Uani 1 1 d . . .
C42 C 1.1744(8) 0.3178(6) 0.6353(5) 0.0271(18) Uani 1 1 d . . .
C43 C 1.1280(7) 0.3366(4) 0.6992(5) 0.0199(15) Uani 1 1 d . . .
C44 C 1.0183(7) 0.3969(4) 0.8428(5) 0.0160(14) Uani 1 1 d . . .
C45 C 0.9829(7) 0.4595(4) 0.7989(5) 0.0170(14) Uani 1 1 d . . .
C46 C 1.0063(7) 0.5393(4) 0.8261(5) 0.0194(15) Uani 1 1 d . . .
C47 C 1.0679(7) 0.5587(4) 0.9010(5) 0.0187(15) Uani 1 1 d . . .
C48 C 1.1045(7) 0.4994(5) 0.9473(5) 0.0183(15) Uani 1 1 d . . .
C49 C 1.0770(6) 0.4205(4) 0.9187(4) 0.0140(13) Uani 1 1 d . . .
C50 C 1.0357(7) 0.2350(4) 0.8560(4) 0.0178(14) Uani 1 1 d . . .
C51 C 0.9709(7) 0.1656(4) 0.8721(4) 0.0188(15) Uani 1 1 d . . .
C52 C 1.0284(8) 0.1052(4) 0.9102(5) 0.0243(17) Uani 1 1 d . . .
C53 C 1.1585(9) 0.1108(4) 0.9347(5) 0.0244(17) Uani 1 1 d . . .
C54 C 1.2296(8) 0.1785(5) 0.9218(5) 0.0235(17) Uani 1 1 d . . .
C55 C 1.1691(7) 0.2376(4) 0.8830(4) 0.0180(15) Uani 1 1 d . . .
C56 C 0.8187(7) 0.2993(4) 0.7847(5) 0.0174(15) Uani 1 1 d . . .
C57 C 0.7334(8) 0.2979(4) 0.7128(5) 0.0193(15) Uani 1 1 d . . .
C58 C 0.6028(8) 0.2986(4) 0.7044(5) 0.0225(16) Uani 1 1 d . . .
C59 C 0.5504(8) 0.3007(5) 0.7679(5) 0.0259(18) Uani 1 1 d . . .
C60 C 0.6284(8) 0.3038(5) 0.8393(5) 0.0244(17) Uani 1 1 d . . .
C61 C 0.7585(7) 0.3028(4) 0.8467(5) 0.0187(15) Uani 1 1 d . . .
F1 F 0.9052(4) 0.1661(3) 0.6968(3) 0.0231(10) Uani 1 1 d . . .
F2 F 0.9975(5) 0.1277(3) 0.5741(3) 0.0360(13) Uani 1 1 d . . .
F3 F 1.1796(6) 0.2277(4) 0.5313(3) 0.0438(15) Uani 1 1 d . . .
F4 F 1.2635(5) 0.3684(3) 0.6152(3) 0.0361(13) Uani 1 1 d . . .
F5 F 1.1802(4) 0.4071(3) 0.7383(3) 0.0238(10) Uani 1 1 d . . .
F6 F 0.9217(4) 0.4457(3) 0.7236(3) 0.0240(10) Uani 1 1 d . . .
F7 F 0.9687(5) 0.5971(3) 0.7796(3) 0.0258(10) Uani 1 1 d . . .
F8 F 1.0921(5) 0.6356(3) 0.9282(3) 0.0259(11) Uani 1 1 d . . .
F9 F 1.1691(4) 0.5174(3) 1.0208(3) 0.0220(10) Uani 1 1 d . . .
F10 F 1.1119(4) 0.3662(3) 0.9705(3) 0.0190(9) Uani 1 1 d . . .
F11 F 0.8417(5) 0.1525(3) 0.8482(3) 0.0267(11) Uani 1 1 d . . .
F12 F 0.9571(6) 0.0389(3) 0.9218(3) 0.0348(13) Uani 1 1 d . . .
F13 F 1.2159(6) 0.0520(3) 0.9706(3) 0.0356(13) Uani 1 1 d . . .
F14 F 1.3580(4) 0.1853(3) 0.9451(3) 0.0268(11) Uani 1 1 d . . .
F15 F 1.2451(4) 0.3011(3) 0.8695(3) 0.0207(9) Uani 1 1 d . . .
F16 F 0.7767(4) 0.2981(3) 0.6472(3) 0.0261(10) Uani 1 1 d . . .
F17 F 0.5269(5) 0.2957(3) 0.6329(3) 0.0322(12) Uani 1 1 d . . .
F18 F 0.4241(5) 0.3043(3) 0.7604(4) 0.0347(13) Uani 1 1 d . . .
F19 F 0.5775(5) 0.3079(3) 0.9023(3) 0.0346(13) Uani 1 1 d . . .
F20 F 0.8296(5) 0.3049(3) 0.9189(3) 0.0255(10) Uani 1 1 d . . .
C62A C -0.0224(18) 0.4224(17) 0.4783(10) 0.098(7) Uani 0.50 1 d P . 1
F21 F -0.041(3) 0.3533(14) 0.4583(13) 0.122(10) Uani 0.50 1 d P A 1
C62B C -0.0224(18) 0.4224(17) 0.4783(10) 0.098(7) Uani 0.50 1 d P . 2
H62B H -0.0399 0.3675 0.4617 0.118 Uiso 0.50 1 calc PR . 2
C63 C 0.0250(16) 0.4734(14) 0.4312(11) 0.090(6) Uani 1 1 d . . .
H63 H 0.0438 0.4545 0.3842 0.109 Uiso 1 1 calc R . 1
C64 C 0.0441(17) 0.5540(14) 0.4555(11) 0.091(6) Uani 1 1 d . . .
H64 H 0.0730 0.5916 0.4237 0.109 Uiso 1 1 calc R . .
C65A C 0.5825(15) 0.4451(9) 0.5172(8) 0.062(4) Uani 0.50 1 d P . 1
F22 F 0.6508(19) 0.3870(14) 0.5282(12) 0.095(6) Uani 0.50 1 d P B 1
C65B C 0.5825(15) 0.4451(9) 0.5172(8) 0.062(4) Uani 0.50 1 d P . 2
H65B H 0.6414 0.4068 0.5304 0.075 Uiso 0.50 1 calc PR . 2
C66 C 0.4527(14) 0.4216(9) 0.5125(9) 0.066(4) Uani 1 1 d . . .
H66 H 0.4227 0.3688 0.5202 0.079 Uiso 1 1 calc R . 1
C67 C 0.3701(14) 0.4808(9) 0.4958(8) 0.063(4) Uani 1 1 d . . .
H67 H 0.2814 0.4694 0.4937 0.075 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'
Cl Cl 0.1484 0.1585 '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
O1 Zr1 Cl1 94.65(16) . .
O1 Zr1 C12 101.8(3) . .
Cl1 Zr1 C12 129.8(2) . .
O1 Zr1 C14 123.2(3) . .
Cl1 Zr1 C14 78.24(19) . .
C12 Zr1 C14 53.1(3) . .
O1 Zr1 C4 132.7(3) . .
Cl1 Zr1 C4 86.5(3) . .
C12 Zr1 C4 113.4(3) . .
C14 Zr1 C4 103.4(3) . .
O1 Zr1 C13 131.8(3) . .
Cl1 Zr1 C13 106.9(2) . .
C12 Zr1 C13 32.7(3) . .
C14 Zr1 C13 31.5(3) . .
C4 Zr1 C13 92.0(3) . .
O1 Zr1 C15 91.1(3) . .
Cl1 Zr1 C15 79.2(2) . .
C12 Zr1 C15 53.7(3) . .
C14 Zr1 C15 32.1(3) . .
C4 Zr1 C15 135.1(3) . .
C13 Zr1 C15 53.4(3) . .
O1 Zr1 C11 79.1(2) . .
Cl1 Zr1 C11 109.7(2) . .
C12 Zr1 C11 32.3(3) . .
C14 Zr1 C11 52.7(3) . .
C4 Zr1 C11 144.3(3) . .
C13 Zr1 C11 53.3(3) . .
C15 Zr1 C11 32.1(3) . .
O1 Zr1 C2 93.9(3) . .
Cl1 Zr1 C2 130.1(3) . .
C12 Zr1 C2 95.9(3) . .
C14 Zr1 C2 133.4(3) . .
C4 Zr1 C2 53.3(4) . .
C13 Zr1 C2 103.2(3) . .
C15 Zr1 C2 149.6(3) . .
C11 Zr1 C2 120.2(3) . .
O1 Zr1 C3 125.8(3) . .
Cl1 Zr1 C3 118.0(3) . .
C12 Zr1 C3 89.4(3) . .
C14 Zr1 C3 106.0(3) . .
C4 Zr1 C3 31.6(4) . .
C13 Zr1 C3 81.0(3) . .
C15 Zr1 C3 134.3(3) . .
C11 Zr1 C3 121.4(3) . .
C2 Zr1 C3 31.9(4) . .
O1 Zr1 C5 102.1(3) . .
Cl1 Zr1 C5 77.5(3) . .
C12 Zr1 C5 141.4(3) . .
C14 Zr1 C5 129.8(3) . .
C4 Zr1 C5 32.2(3) . .
C13 Zr1 C5 124.2(3) . .
C15 Zr1 C5 154.1(3) . .
C11 Zr1 C5 172.6(3) . .
C2 Zr1 C5 52.6(4) . .
C3 Zr1 C5 52.0(3) . .
O1 Zr1 C1 81.1(3) . .
Cl1 Zr1 C1 102.6(2) . .
C12 Zr1 C1 126.5(3) . .
C14 Zr1 C1 155.7(3) . .
C4 Zr1 C1 52.9(3) . .
C13 Zr1 C1 132.1(3) . .
C15 Zr1 C1 172.0(3) . .
C11 Zr1 C1 143.1(3) . .
C2 Zr1 C1 31.3(3) . .
C3 Zr1 C1 51.7(3) . .
C5 Zr1 C1 31.7(3) . .
C21 O1 Zr1 149.0(5) . .
C26 P1 C35 108.4(3) . .
C26 P1 C31 109.2(3) . .
C35 P1 C31 111.5(4) . .
C26 P1 C27 106.2(4) . .
C35 P1 C27 108.1(4) . .
C31 P1 C27 113.2(4) . .
C2 C1 C5 108.1(9) . .
C2 C1 C6 124.5(10) . .
C5 C1 C6 126.8(9) . .
C2 C1 Zr1 72.3(5) . .
C5 C1 Zr1 73.3(5) . .
C6 C1 Zr1 127.0(7) . .
C1 C2 C3 107.3(10) . .
C1 C2 C7 125.5(10) . .
C3 C2 C7 125.2(9) . .
C1 C2 Zr1 76.4(5) . .
C3 C2 Zr1 74.3(6) . .
C7 C2 Zr1 128.0(8) . .
C4 C3 C2 109.6(9) . .
C4 C3 C8 125.6(12) . .
C2 C3 C8 122.4(12) . .
C4 C3 Zr1 73.1(6) . .
C2 C3 Zr1 73.8(6) . .
C8 C3 Zr1 133.9(8) . .
C3 C4 C5 107.1(10) . .
C3 C4 C9 127.7(9) . .
C5 C4 C9 124.5(11) . .
C3 C4 Zr1 75.4(6) . .
C5 C4 Zr1 76.0(5) . .
C9 C4 Zr1 121.7(8) . .
C1 C5 C4 107.6(9) . .
C1 C5 C10 127.9(9) . .
C4 C5 C10 123.6(10) . .
C1 C5 Zr1 75.0(5) . .
C4 C5 Zr1 71.9(5) . .
C10 C5 Zr1 127.0(7) . .
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 . .
C15 C11 C12 108.2(7) . .
C15 C11 C16 124.7(8) . .
C12 C11 C16 126.9(8) . .
C15 C11 Zr1 73.6(5) . .
C12 C11 Zr1 72.1(5) . .
C16 C11 Zr1 124.4(5) . .
C11 C12 C13 107.6(7) . .
C11 C12 C17 125.4(8) . .
C13 C12 C17 125.8(8) . .
C11 C12 Zr1 75.6(4) . .
C13 C12 Zr1 74.7(5) . .
C17 C12 Zr1 125.7(6) . .
C14 C13 C12 107.4(7) . .
C14 C13 C18 123.0(9) . .
C12 C13 C18 127.6(8) . .
C14 C13 Zr1 74.1(5) . .
C12 C13 Zr1 72.6(4) . .
C18 C13 Zr1 131.7(6) . .
C13 C14 C15 110.1(7) . .
C13 C14 C19 124.9(8) . .
C15 C14 C19 124.3(8) . .
C13 C14 Zr1 74.4(5) . .
C15 C14 Zr1 74.5(4) . .
C19 C14 Zr1 125.1(6) . .
C14 C15 C11 106.6(7) . .
C14 C15 C20 127.6(8) . .
C11 C15 C20 125.2(8) . .
C14 C15 Zr1 73.4(5) . .
C11 C15 Zr1 74.3(5) . .
C20 C15 Zr1 124.8(6) . .
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 C26 125.3(7) . .
O1 C21 C22 117.8(7) . .
C26 C21 C22 116.9(7) . .
C23 C22 C21 123.2(8) . .
C23 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C22 C23 C24 119.7(8) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 118.8(8) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 122.7(7) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C21 118.7(7) . .
C25 C26 P1 114.2(5) . .
C21 C26 P1 127.1(6) . .
C29 C27 C30 108.5(8) . .
C29 C27 C28 107.7(7) . .
C30 C27 C28 110.2(7) . .
C29 C27 P1 112.1(6) . .
C30 C27 P1 105.8(6) . .
C28 C27 P1 112.5(7) . .
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 108.3(7) . .
C34 C31 C32 109.3(8) . .
C33 C31 C32 106.0(7) . .
C34 C31 P1 109.6(6) . .
C33 C31 P1 115.2(7) . .
C32 C31 P1 108.3(6) . .
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 C37 107.9(7) . .
C36 C35 P1 112.3(6) . .
C37 C35 P1 118.7(5) . .
C36 C35 H35 105.6 . .
C37 C35 H35 105.6 . .
P1 C35 H35 105.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C56 B2 C50 113.0(6) . .
C56 B2 C38 114.3(6) . .
C50 B2 C38 101.8(6) . .
C56 B2 C44 102.2(6) . .
C50 B2 C44 113.5(6) . .
C38 B2 C44 112.5(6) . .
C39 C38 C43 113.1(7) . .
C39 C38 B2 119.0(7) . .
C43 C38 B2 127.7(7) . .
F1 C39 C40 116.2(7) . .
F1 C39 C38 119.3(7) . .
C40 C39 C38 124.5(7) . .
F2 C40 C41 119.3(8) . .
F2 C40 C39 120.5(8) . .
C41 C40 C39 120.2(8) . .
F3 C41 C40 121.9(8) . .
F3 C41 C42 120.1(8) . .
C40 C41 C42 118.0(8) . .
F4 C42 C43 119.9(8) . .
F4 C42 C41 120.0(8) . .
C43 C42 C41 120.1(8) . .
F5 C43 C42 114.9(7) . .
F5 C43 C38 121.0(7) . .
C42 C43 C38 124.1(7) . .
C45 C44 C49 113.5(6) . .
C45 C44 B2 117.7(7) . .
C49 C44 B2 128.6(7) . .
F6 C45 C44 120.4(6) . .
F6 C45 C46 115.1(7) . .
C44 C45 C46 124.4(7) . .
F7 C46 C47 120.0(7) . .
F7 C46 C45 120.9(7) . .
C47 C46 C45 119.1(7) . .
F8 C47 C48 121.0(7) . .
F8 C47 C46 119.9(7) . .
C48 C47 C46 119.1(7) . .
F9 C48 C47 120.0(7) . .
F9 C48 C49 119.8(7) . .
C47 C48 C49 120.2(7) . .
F10 C49 C44 121.1(6) . .
F10 C49 C48 115.3(7) . .
C44 C49 C48 123.6(7) . .
C51 C50 C55 112.5(7) . .
C51 C50 B2 127.4(7) . .
C55 C50 B2 119.6(6) . .
F11 C51 C52 115.0(7) . .
F11 C51 C50 120.2(7) . .
C52 C51 C50 124.7(7) . .
F12 C52 C53 119.5(7) . .
F12 C52 C51 120.4(7) . .
C53 C52 C51 120.1(7) . .
F13 C53 C52 120.8(8) . .
F13 C53 C54 120.6(8) . .
C52 C53 C54 118.6(7) . .
F14 C54 C53 119.7(7) . .
F14 C54 C55 120.5(7) . .
C53 C54 C55 119.7(8) . .
F15 C55 C54 116.7(7) . .
F15 C55 C50 119.1(7) . .
C54 C55 C50 124.3(7) . .
C61 C56 C57 113.2(7) . .
C61 C56 B2 119.4(7) . .
C57 C56 B2 127.2(7) . .
F16 C57 C58 115.9(7) . .
F16 C57 C56 120.7(7) . .
C58 C57 C56 123.4(7) . .
F17 C58 C59 120.2(7) . .
F17 C58 C57 119.7(8) . .
C59 C58 C57 120.1(8) . .
F18 C59 C60 120.0(8) . .
F18 C59 C58 120.5(8) . .
C60 C59 C58 119.4(8) . .
F19 C60 C59 119.6(7) . .
F19 C60 C61 120.6(8) . .
C59 C60 C61 119.8(8) . .
F20 C61 C60 116.7(7) . .
F20 C61 C56 119.2(7) . .
C60 C61 C56 124.2(8) . .
F21 C62A C64 119(2) . 2_566
F21 C62A C63 118(3) . .
C64 C62A C63 123(3) 2_566 .
C62A C63 C64 117(2) . .
C62A C63 H63 121.4 . .
C64 C63 H63 121.4 . .
C62B C64 C62A 0.0(16) 2_566 2_566
C62B C64 C63 120(2) 2_566 .
C62A C64 C63 120(2) 2_566 .
C62B C64 H64 120.0 2_566 .
C62A C64 H64 120.0 2_566 .
C63 C64 H64 120.0 . .
F22 C65A C67 123.1(17) . 2_666
F22 C65A C66 112.2(16) . .
C67 C65A C66 124.4(13) 2_666 .
C67 C66 C65A 115.8(14) . .
C67 C66 H66 122.1 . .
C65A C66 H66 122.1 . .
C65B C67 C65A 0.0(12) 2_666 2_666
C65B C67 C66 119.8(14) 2_666 .
C65A C67 C66 119.8(14) 2_666 .
C65B C67 H67 120.1 2_666 .
C65A C67 H67 120.1 2_666 .
C66 C67 H67 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.051(5) .
Zr1 Cl1 2.458(2) .
Zr1 C12 2.530(8) .
Zr1 C14 2.553(8) .
Zr1 C4 2.554(9) .
Zr1 C13 2.557(8) .
Zr1 C15 2.566(8) .
Zr1 C11 2.576(8) .
Zr1 C2 2.577(10) .
Zr1 C3 2.583(10) .
Zr1 C5 2.607(9) .
Zr1 C1 2.629(9) .
O1 C21 1.328(9) .
P1 C26 1.816(7) .
P1 C35 1.841(8) .
P1 C31 1.874(9) .
P1 C27 1.878(9) .
C1 C2 1.406(13) .
C1 C5 1.429(15) .
C1 C6 1.492(14) .
C2 C3 1.418(16) .
C2 C7 1.512(17) .
C3 C4 1.397(17) .
C3 C8 1.513(14) .
C4 C5 1.430(12) .
C4 C9 1.504(17) .
C5 C10 1.469(15) .
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 C15 1.421(12) .
C11 C12 1.421(12) .
C11 C16 1.503(12) .
C12 C13 1.431(12) .
C12 C17 1.523(12) .
C13 C14 1.389(12) .
C13 C18 1.496(11) .
C14 C15 1.417(12) .
C14 C19 1.515(12) .
C15 C20 1.501(12) .
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 C26 1.420(10) .
C21 C22 1.426(11) .
C22 C23 1.356(12) .
C22 H22 0.9500 .
C23 C24 1.406(12) .
C23 H23 0.9500 .
C24 C25 1.378(11) .
C24 H24 0.9500 .
C25 C26 1.407(11) .
C25 H25 0.9500 .
C27 C29 1.526(12) .
C27 C30 1.528(12) .
C27 C28 1.547(12) .
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 1.536(13) .
C31 C33 1.545(12) .
C31 C32 1.546(11) .
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 1.525(12) .
C35 C37 1.547(10) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
B2 C56 1.646(10) .
B2 C50 1.658(11) .
B2 C38 1.661(11) .
B2 C44 1.670(10) .
C38 C39 1.376(10) .
C38 C43 1.392(11) .
C39 F1 1.364(8) .
C39 C40 1.374(12) .
C40 F2 1.349(9) .
C40 C41 1.366(13) .
C41 F3 1.341(10) .
C41 C42 1.372(13) .
C42 F4 1.349(10) .
C42 C43 1.370(12) .
C43 F5 1.361(9) .
C44 C45 1.383(10) .
C44 C49 1.386(10) .
C45 F6 1.360(9) .
C45 C46 1.395(10) .
C46 F7 1.350(9) .
C46 C47 1.366(12) .
C47 F8 1.349(8) .
C47 C48 1.365(11) .
C48 F9 1.351(9) .
C48 C49 1.388(10) .
C49 F10 1.358(8) .
C50 C51 1.388(10) .
C50 C55 1.409(11) .
C51 F11 1.359(9) .
C51 C52 1.378(11) .
C52 F12 1.353(9) .
C52 C53 1.369(12) .
C53 F13 1.338(9) .
C53 C54 1.378(12) .
C54 F14 1.349(9) .
C54 C55 1.379(11) .
C55 F15 1.356(8) .
C56 C61 1.397(11) .
C56 C57 1.405(11) .
C57 F16 1.349(9) .
C57 C58 1.382(11) .
C58 F17 1.354(10) .
C58 C59 1.369(12) .
C59 F18 1.345(9) .
C59 C60 1.362(13) .
C60 F19 1.351(10) .
C60 C61 1.380(11) .
C61 F20 1.345(9) .
C62A F21 1.19(3) .
C62A C64 1.30(3) 2_566
C62A C63 1.37(3) .
C63 C64 1.39(3) .
C63 H63 0.9500 .
C64 C62B 1.30(3) 2_566
C64 C62A 1.30(3) 2_566
C64 H64 0.9500 .
C65A F22 1.28(2) .
C65A C67 1.36(2) 2_666
C65A C66 1.40(2) .
C66 C67 1.40(2) .
C66 H66 0.9500 .
C67 C65B 1.36(2) 2_666
C67 C65A 1.36(2) 2_666
C67 H67 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
Cl1 Zr1 O1 C21 171.2(10) . .
C12 Zr1 O1 C21 -56.5(10) . .
C14 Zr1 O1 C21 -109.8(10) . .
C4 Zr1 O1 C21 81.6(11) . .
C13 Zr1 O1 C21 -71.2(11) . .
C15 Zr1 O1 C21 -109.6(10) . .
C11 Zr1 O1 C21 -79.6(10) . .
C2 Zr1 O1 C21 40.4(10) . .
C3 Zr1 O1 C21 41.4(11) . .
C5 Zr1 O1 C21 93.0(10) . .
C1 Zr1 O1 C21 69.1(10) . .
O1 Zr1 C1 C2 -113.0(7) . .
Cl1 Zr1 C1 C2 154.2(7) . .
C12 Zr1 C1 C2 -14.9(8) . .
C14 Zr1 C1 C2 64.9(11) . .
C4 Zr1 C1 C2 78.5(7) . .
C13 Zr1 C1 C2 27.1(9) . .
C15 Zr1 C1 C2 -103(2) . .
C11 Zr1 C1 C2 -54.9(9) . .
C3 Zr1 C1 C2 38.4(7) . .
C5 Zr1 C1 C2 115.9(9) . .
O1 Zr1 C1 C5 131.2(5) . .
Cl1 Zr1 C1 C5 38.3(5) . .
C12 Zr1 C1 C5 -130.7(5) . .
C14 Zr1 C1 C5 -51.0(9) . .
C4 Zr1 C1 C5 -37.3(5) . .
C13 Zr1 C1 C5 -88.7(6) . .
C15 Zr1 C1 C5 141(2) . .
C11 Zr1 C1 C5 -170.7(5) . .
C2 Zr1 C1 C5 -115.9(9) . .
C3 Zr1 C1 C5 -77.5(6) . .
O1 Zr1 C1 C6 7.3(9) . .
Cl1 Zr1 C1 C6 -85.5(9) . .
C12 Zr1 C1 C6 105.4(9) . .
C14 Zr1 C1 C6 -174.9(8) . .
C4 Zr1 C1 C6 -161.2(11) . .
C13 Zr1 C1 C6 147.4(8) . .
C15 Zr1 C1 C6 17(3) . .
C11 Zr1 C1 C6 65.4(10) . .
C2 Zr1 C1 C6 120.2(13) . .
C3 Zr1 C1 C6 158.6(11) . .
C5 Zr1 C1 C6 -123.9(11) . .
C5 C1 C2 C3 -3.3(11) . .
C6 C1 C2 C3 168.4(9) . .
Zr1 C1 C2 C3 -68.4(7) . .
C5 C1 C2 C7 -167.6(11) . .
C6 C1 C2 C7 4.1(17) . .
Zr1 C1 C2 C7 127.3(12) . .
C5 C1 C2 Zr1 65.1(6) . .
C6 C1 C2 Zr1 -123.1(9) . .
O1 Zr1 C2 C1 65.7(7) . .
Cl1 Zr1 C2 C1 -33.7(8) . .
C12 Zr1 C2 C1 168.0(7) . .
C14 Zr1 C2 C1 -149.1(6) . .
C4 Zr1 C2 C1 -77.1(7) . .
C13 Zr1 C2 C1 -159.6(6) . .
C15 Zr1 C2 C1 164.5(6) . .
C11 Zr1 C2 C1 145.4(6) . .
C3 Zr1 C2 C1 -112.7(10) . .
C5 Zr1 C2 C1 -36.5(6) . .
O1 Zr1 C2 C3 178.5(7) . .
Cl1 Zr1 C2 C3 79.1(7) . .
C12 Zr1 C2 C3 -79.3(7) . .
C14 Zr1 C2 C3 -36.4(9) . .
C4 Zr1 C2 C3 35.6(6) . .
C13 Zr1 C2 C3 -46.9(7) . .
C15 Zr1 C2 C3 -82.7(10) . .
C11 Zr1 C2 C3 -101.9(7) . .
C5 Zr1 C2 C3 76.2(7) . .
C1 Zr1 C2 C3 112.7(10) . .
O1 Zr1 C2 C7 -58.9(9) . .
Cl1 Zr1 C2 C7 -158.3(8) . .
C12 Zr1 C2 C7 43.4(9) . .
C14 Zr1 C2 C7 86.3(10) . .
C4 Zr1 C2 C7 158.3(10) . .
C13 Zr1 C2 C7 75.8(9) . .
C15 Zr1 C2 C7 39.9(13) . .
C11 Zr1 C2 C7 20.8(10) . .
C3 Zr1 C2 C7 122.7(12) . .
C5 Zr1 C2 C7 -161.1(10) . .
C1 Zr1 C2 C7 -124.6(12) . .
C1 C2 C3 C4 5.0(12) . .
C7 C2 C3 C4 169.4(11) . .
Zr1 C2 C3 C4 -64.9(8) . .
C1 C2 C3 C8 -158.0(10) . .
C7 C2 C3 C8 6.3(18) . .
Zr1 C2 C3 C8 132.1(11) . .
C1 C2 C3 Zr1 69.9(7) . .
C7 C2 C3 Zr1 -125.8(11) . .
O1 Zr1 C3 C4 115.1(6) . .
Cl1 Zr1 C3 C4 -4.7(7) . .
C12 Zr1 C3 C4 -140.8(6) . .
C14 Zr1 C3 C4 -89.7(6) . .
C13 Zr1 C3 C4 -109.1(6) . .
C15 Zr1 C3 C4 -107.6(7) . .
C11 Zr1 C3 C4 -145.3(6) . .
C2 Zr1 C3 C4 116.9(9) . .
C5 Zr1 C3 C4 38.7(6) . .
C1 Zr1 C3 C4 79.3(7) . .
O1 Zr1 C3 C2 -1.9(8) . .
Cl1 Zr1 C3 C2 -121.7(6) . .
C12 Zr1 C3 C2 102.3(7) . .
C14 Zr1 C3 C2 153.4(6) . .
C4 Zr1 C3 C2 -116.9(9) . .
C13 Zr1 C3 C2 134.0(7) . .
C15 Zr1 C3 C2 135.5(6) . .
C11 Zr1 C3 C2 97.7(7) . .
C5 Zr1 C3 C2 -78.2(7) . .
C1 Zr1 C3 C2 -37.6(6) . .
O1 Zr1 C3 C8 -121.5(13) . .
Cl1 Zr1 C3 C8 118.7(13) . .
C12 Zr1 C3 C8 -17.4(14) . .
C14 Zr1 C3 C8 33.8(14) . .
C4 Zr1 C3 C8 123.4(16) . .
C13 Zr1 C3 C8 14.3(13) . .
C15 Zr1 C3 C8 15.8(16) . .
C11 Zr1 C3 C8 -21.9(15) . .
C2 Zr1 C3 C8 -119.6(17) . .
C5 Zr1 C3 C8 162.2(16) . .
C1 Zr1 C3 C8 -157.3(16) . .
C2 C3 C4 C5 -4.6(12) . .
C8 C3 C4 C5 157.7(10) . .
Zr1 C3 C4 C5 -70.0(6) . .
C2 C3 C4 C9 -175.6(10) . .
C8 C3 C4 C9 -13.3(18) . .
Zr1 C3 C4 C9 119.0(11) . .
C2 C3 C4 Zr1 65.3(8) . .
C8 C3 C4 Zr1 -132.3(11) . .
O1 Zr1 C4 C3 -91.0(6) . .
Cl1 Zr1 C4 C3 175.8(6) . .
C12 Zr1 C4 C3 43.5(7) . .
C14 Zr1 C4 C3 98.8(6) . .
C13 Zr1 C4 C3 69.0(6) . .
C15 Zr1 C4 C3 104.9(7) . .
C11 Zr1 C4 C3 56.2(9) . .
C2 Zr1 C4 C3 -36.0(6) . .
C5 Zr1 C4 C3 -112.2(10) . .
C1 Zr1 C4 C3 -75.5(7) . .
O1 Zr1 C4 C5 21.2(9) . .
Cl1 Zr1 C4 C5 -71.9(7) . .
C12 Zr1 C4 C5 155.8(6) . .
C14 Zr1 C4 C5 -149.0(7) . .
C13 Zr1 C4 C5 -178.7(7) . .
C15 Zr1 C4 C5 -142.9(6) . .
C11 Zr1 C4 C5 168.4(6) . .
C2 Zr1 C4 C5 76.2(7) . .
C3 Zr1 C4 C5 112.2(10) . .
C1 Zr1 C4 C5 36.8(6) . .
O1 Zr1 C4 C9 143.4(7) . .
Cl1 Zr1 C4 C9 50.2(8) . .
C12 Zr1 C4 C9 -82.1(9) . .
C14 Zr1 C4 C9 -26.8(9) . .
C13 Zr1 C4 C9 -56.6(8) . .
C15 Zr1 C4 C9 -20.8(10) . .
C11 Zr1 C4 C9 -69.4(11) . .
C2 Zr1 C4 C9 -161.6(10) . .
C3 Zr1 C4 C9 -125.6(11) . .
C5 Zr1 C4 C9 122.1(12) . .
C1 Zr1 C4 C9 158.9(10) . .
C2 C1 C5 C4 0.5(11) . .
C6 C1 C5 C4 -171.0(9) . .
Zr1 C1 C5 C4 65.0(6) . .
C2 C1 C5 C10 170.1(10) . .
C6 C1 C5 C10 -1.4(16) . .
Zr1 C1 C5 C10 -125.5(10) . .
C2 C1 C5 Zr1 -64.4(7) . .
C6 C1 C5 Zr1 124.1(9) . .
C3 C4 C5 C1 2.5(11) . .
C9 C4 C5 C1 173.9(10) . .
Zr1 C4 C5 C1 -67.0(6) . .
C3 C4 C5 C10 -167.6(10) . .
C9 C4 C5 C10 3.7(16) . .
Zr1 C4 C5 C10 122.8(10) . .
C3 C4 C5 Zr1 69.6(7) . .
C9 C4 C5 Zr1 -119.1(10) . .
O1 Zr1 C5 C1 -49.5(5) . .
Cl1 Zr1 C5 C1 -141.7(5) . .
C12 Zr1 C5 C1 77.5(7) . .
C14 Zr1 C5 C1 155.4(5) . .
C4 Zr1 C5 C1 114.7(9) . .
C13 Zr1 C5 C1 116.2(5) . .
C15 Zr1 C5 C1 -168.5(6) . .
C11 Zr1 C5 C1 49(2) . .
C2 Zr1 C5 C1 36.1(5) . .
C3 Zr1 C5 C1 76.7(6) . .
O1 Zr1 C5 C4 -164.2(7) . .
Cl1 Zr1 C5 C4 103.6(7) . .
C12 Zr1 C5 C4 -37.2(9) . .
C14 Zr1 C5 C4 40.7(8) . .
C13 Zr1 C5 C4 1.5(8) . .
C15 Zr1 C5 C4 76.9(10) . .
C11 Zr1 C5 C4 -66(2) . .
C2 Zr1 C5 C4 -78.6(7) . .
C3 Zr1 C5 C4 -37.9(7) . .
C1 Zr1 C5 C4 -114.7(9) . .
O1 Zr1 C5 C10 76.9(9) . .
Cl1 Zr1 C5 C10 -15.3(8) . .
C12 Zr1 C5 C10 -156.0(7) . .
C14 Zr1 C5 C10 -78.2(9) . .
C4 Zr1 C5 C10 -118.9(13) . .
C13 Zr1 C5 C10 -117.3(8) . .
C15 Zr1 C5 C10 -42.0(12) . .
C11 Zr1 C5 C10 175.3(18) . .
C2 Zr1 C5 C10 162.5(10) . .
C3 Zr1 C5 C10 -156.8(11) . .
C1 Zr1 C5 C10 126.4(11) . .
O1 Zr1 C11 C15 -110.1(5) . .
Cl1 Zr1 C11 C15 -19.0(5) . .
C12 Zr1 C11 C15 116.0(7) . .
C14 Zr1 C11 C15 38.0(5) . .
C4 Zr1 C11 C15 93.8(7) . .
C13 Zr1 C11 C15 77.8(5) . .
C2 Zr1 C11 C15 161.8(5) . .
C3 Zr1 C11 C15 124.5(5) . .
C5 Zr1 C11 C15 150(2) . .
C1 Zr1 C11 C15 -168.7(5) . .
O1 Zr1 C11 C12 133.9(5) . .
Cl1 Zr1 C11 C12 -135.0(4) . .
C14 Zr1 C11 C12 -78.0(5) . .
C4 Zr1 C11 C12 -22.2(8) . .
C13 Zr1 C11 C12 -38.2(5) . .
C15 Zr1 C11 C12 -116.0(7) . .
C2 Zr1 C11 C12 45.8(6) . .
C3 Zr1 C11 C12 8.5(6) . .
C5 Zr1 C11 C12 34(2) . .
C1 Zr1 C11 C12 75.3(6) . .
O1 Zr1 C11 C16 11.1(7) . .
Cl1 Zr1 C11 C16 102.1(7) . .
C12 Zr1 C11 C16 -122.9(10) . .
C14 Zr1 C11 C16 159.1(9) . .
C4 Zr1 C11 C16 -145.0(8) . .
C13 Zr1 C11 C16 -161.1(9) . .
C15 Zr1 C11 C16 121.1(9) . .
C2 Zr1 C11 C16 -77.1(8) . .
C3 Zr1 C11 C16 -114.4(8) . .
C5 Zr1 C11 C16 -89(2) . .
C1 Zr1 C11 C16 -47.6(9) . .
C15 C11 C12 C13 3.3(9) . .
C16 C11 C12 C13 -171.6(8) . .
Zr1 C11 C12 C13 68.5(6) . .
C15 C11 C12 C17 171.0(8) . .
C16 C11 C12 C17 -3.8(13) . .
Zr1 C11 C12 C17 -123.8(8) . .
C15 C11 C12 Zr1 -65.2(5) . .
C16 C11 C12 Zr1 120.0(8) . .
O1 Zr1 C12 C11 -46.3(5) . .
Cl1 Zr1 C12 C11 60.1(5) . .
C14 Zr1 C12 C11 76.6(5) . .
C4 Zr1 C12 C11 166.1(5) . .
C13 Zr1 C12 C11 113.2(7) . .
C15 Zr1 C12 C11 36.3(5) . .
C2 Zr1 C12 C11 -141.5(5) . .
C3 Zr1 C12 C11 -172.8(5) . .
C5 Zr1 C12 C11 -173.4(5) . .
C1 Zr1 C12 C11 -133.8(5) . .
O1 Zr1 C12 C13 -159.4(5) . .
Cl1 Zr1 C12 C13 -53.1(6) . .
C14 Zr1 C12 C13 -36.5(5) . .
C4 Zr1 C12 C13 52.9(6) . .
C15 Zr1 C12 C13 -76.9(5) . .
C11 Zr1 C12 C13 -113.2(7) . .
C2 Zr1 C12 C13 105.3(5) . .
C3 Zr1 C12 C13 74.0(6) . .
C5 Zr1 C12 C13 73.4(7) . .
C1 Zr1 C12 C13 113.0(5) . .
O1 Zr1 C12 C17 77.2(8) . .
Cl1 Zr1 C12 C17 -176.4(7) . .
C14 Zr1 C12 C17 -159.9(9) . .
C4 Zr1 C12 C17 -70.4(8) . .
C13 Zr1 C12 C17 -123.3(10) . .
C15 Zr1 C12 C17 159.8(9) . .
C11 Zr1 C12 C17 123.5(10) . .
C2 Zr1 C12 C17 -18.0(8) . .
C3 Zr1 C12 C17 -49.3(8) . .
C5 Zr1 C12 C17 -49.9(10) . .
C1 Zr1 C12 C17 -10.3(9) . .
C11 C12 C13 C14 -2.6(9) . .
C17 C12 C13 C14 -170.3(9) . .
Zr1 C12 C13 C14 66.5(6) . .
C11 C12 C13 C18 161.1(9) . .
C17 C12 C13 C18 -6.5(15) . .
Zr1 C12 C13 C18 -129.8(9) . .
C11 C12 C13 Zr1 -69.1(5) . .
C17 C12 C13 Zr1 123.2(9) . .
O1 Zr1 C13 C14 -87.0(6) . .
Cl1 Zr1 C13 C14 25.6(5) . .
C12 Zr1 C13 C14 -114.5(7) . .
C4 Zr1 C13 C14 112.6(6) . .
C15 Zr1 C13 C14 -36.4(5) . .
C11 Zr1 C13 C14 -76.7(5) . .
C2 Zr1 C13 C14 165.3(5) . .
C3 Zr1 C13 C14 142.3(6) . .
C5 Zr1 C13 C14 111.8(6) . .
C1 Zr1 C13 C14 151.2(5) . .
O1 Zr1 C13 C12 27.5(6) . .
Cl1 Zr1 C13 C12 140.1(5) . .
C14 Zr1 C13 C12 114.5(7) . .
C4 Zr1 C13 C12 -132.9(6) . .
C15 Zr1 C13 C12 78.1(5) . .
C11 Zr1 C13 C12 37.8(5) . .
C2 Zr1 C13 C12 -80.2(6) . .
C3 Zr1 C13 C12 -103.2(6) . .
C5 Zr1 C13 C12 -133.7(5) . .
C1 Zr1 C13 C12 -94.3(6) . .
O1 Zr1 C13 C18 152.8(9) . .
Cl1 Zr1 C13 C18 -94.6(9) . .
C12 Zr1 C13 C18 125.3(11) . .
C14 Zr1 C13 C18 -120.2(11) . .
C4 Zr1 C13 C18 -7.6(10) . .
C15 Zr1 C13 C18 -156.6(11) . .
C11 Zr1 C13 C18 163.1(11) . .
C2 Zr1 C13 C18 45.1(10) . .
C3 Zr1 C13 C18 22.1(10) . .
C5 Zr1 C13 C18 -8.4(11) . .
C1 Zr1 C13 C18 31.0(11) . .
C12 C13 C14 C15 1.0(9) . .
C18 C13 C14 C15 -163.7(8) . .
Zr1 C13 C14 C15 66.5(6) . .
C12 C13 C14 C19 172.3(8) . .
C18 C13 C14 C19 7.6(14) . .
Zr1 C13 C14 C19 -122.2(9) . .
C12 C13 C14 Zr1 -65.5(6) . .
C18 C13 C14 Zr1 129.8(9) . .
O1 Zr1 C14 C13 117.2(5) . .
Cl1 Zr1 C14 C13 -155.0(5) . .
C12 Zr1 C14 C13 37.9(5) . .
C4 Zr1 C14 C13 -71.5(6) . .
C15 Zr1 C14 C13 116.6(7) . .
C11 Zr1 C14 C13 78.7(5) . .
C2 Zr1 C14 C13 -19.9(7) . .
C3 Zr1 C14 C13 -38.9(6) . .
C5 Zr1 C14 C13 -92.4(6) . .
C1 Zr1 C14 C13 -60.3(9) . .
O1 Zr1 C14 C15 0.5(6) . .
Cl1 Zr1 C14 C15 88.4(5) . .
C12 Zr1 C14 C15 -78.7(5) . .
C4 Zr1 C14 C15 171.9(5) . .
C13 Zr1 C14 C15 -116.6(7) . .
C11 Zr1 C14 C15 -37.9(5) . .
C2 Zr1 C14 C15 -136.5(6) . .
C3 Zr1 C14 C15 -155.5(5) . .
C5 Zr1 C14 C15 151.0(5) . .
C1 Zr1 C14 C15 -176.9(7) . .
O1 Zr1 C14 C19 -120.8(7) . .
Cl1 Zr1 C14 C19 -32.9(7) . .
C12 Zr1 C14 C19 160.0(9) . .
C4 Zr1 C14 C19 50.6(8) . .
C13 Zr1 C14 C19 122.0(10) . .
C15 Zr1 C14 C19 -121.3(10) . .
C11 Zr1 C14 C19 -159.2(9) . .
C2 Zr1 C14 C19 102.2(8) . .
C3 Zr1 C14 C19 83.1(8) . .
C5 Zr1 C14 C19 29.7(9) . .
C1 Zr1 C14 C19 61.7(11) . .
C13 C14 C15 C11 1.0(9) . .
C19 C14 C15 C11 -170.3(8) . .
Zr1 C14 C15 C11 67.5(5) . .
C13 C14 C15 C20 172.1(8) . .
C19 C14 C15 C20 0.7(14) . .
Zr1 C14 C15 C20 -121.5(8) . .
C13 C14 C15 Zr1 -66.5(6) . .
C19 C14 C15 Zr1 122.2(8) . .
C12 C11 C15 C14 -2.6(9) . .
C16 C11 C15 C14 172.3(7) . .
Zr1 C11 C15 C14 -66.8(5) . .
C12 C11 C15 C20 -174.0(8) . .
C16 C11 C15 C20 1.0(12) . .
Zr1 C11 C15 C20 121.8(8) . .
C12 C11 C15 Zr1 64.2(5) . .
C16 C11 C15 Zr1 -120.8(7) . .
O1 Zr1 C15 C14 -179.6(5) . .
Cl1 Zr1 C15 C14 -85.0(5) . .
C12 Zr1 C15 C14 76.6(5) . .
C4 Zr1 C15 C14 -11.2(7) . .
C13 Zr1 C15 C14 35.7(5) . .
C11 Zr1 C15 C14 113.2(7) . .
C2 Zr1 C15 C14 80.9(8) . .
C3 Zr1 C15 C14 33.8(7) . .
C5 Zr1 C15 C14 -58.4(8) . .
C1 Zr1 C15 C14 170.9(19) . .
O1 Zr1 C15 C11 67.3(5) . .
Cl1 Zr1 C15 C11 161.8(5) . .
C12 Zr1 C15 C11 -36.6(5) . .
C14 Zr1 C15 C11 -113.2(7) . .
C4 Zr1 C15 C11 -124.3(6) . .
C13 Zr1 C15 C11 -77.5(5) . .
C2 Zr1 C15 C11 -32.3(9) . .
C3 Zr1 C15 C11 -79.4(7) . .
C5 Zr1 C15 C11 -171.6(6) . .
C1 Zr1 C15 C11 58(2) . .
O1 Zr1 C15 C20 -55.0(7) . .
Cl1 Zr1 C15 C20 39.6(7) . .
C12 Zr1 C15 C20 -158.8(9) . .
C14 Zr1 C15 C20 124.6(10) . .
C4 Zr1 C15 C20 113.4(8) . .
C13 Zr1 C15 C20 160.2(9) . .
C11 Zr1 C15 C20 -122.2(10) . .
C2 Zr1 C15 C20 -154.5(8) . .
C3 Zr1 C15 C20 158.4(7) . .
C5 Zr1 C15 C20 66.2(10) . .
C1 Zr1 C15 C20 -65(2) . .
Zr1 O1 C21 C26 -170.6(7) . .
Zr1 O1 C21 C22 9.7(15) . .
O1 C21 C22 C23 -179.6(9) . .
C26 C21 C22 C23 0.7(14) . .
C21 C22 C23 C24 0.4(16) . .
C22 C23 C24 C25 -0.8(16) . .
C23 C24 C25 C26 0.0(15) . .
C24 C25 C26 C21 1.2(13) . .
C24 C25 C26 P1 -177.2(7) . .
O1 C21 C26 C25 178.9(7) . .
C22 C21 C26 C25 -1.5(11) . .
O1 C21 C26 P1 -2.9(12) . .
C22 C21 C26 P1 176.7(7) . .
C35 P1 C26 C25 -167.4(6) . .
C31 P1 C26 C25 -45.8(7) . .
C27 P1 C26 C25 76.6(7) . .
C35 P1 C26 C21 14.3(8) . .
C31 P1 C26 C21 136.0(7) . .
C27 P1 C26 C21 -101.7(7) . .
C26 P1 C27 C29 -46.2(7) . .
C35 P1 C27 C29 -162.4(6) . .
C31 P1 C27 C29 73.6(7) . .
C26 P1 C27 C30 71.9(7) . .
C35 P1 C27 C30 -44.3(7) . .
C31 P1 C27 C30 -168.3(6) . .
C26 P1 C27 C28 -167.7(6) . .
C35 P1 C27 C28 76.1(6) . .
C31 P1 C27 C28 -47.9(7) . .
C26 P1 C31 C34 -40.3(7) . .
C35 P1 C31 C34 79.5(6) . .
C27 P1 C31 C34 -158.4(6) . .
C26 P1 C31 C33 82.1(7) . .
C35 P1 C31 C33 -158.1(5) . .
C27 P1 C31 C33 -36.0(7) . .
C26 P1 C31 C32 -159.5(6) . .
C35 P1 C31 C32 -39.7(8) . .
C27 P1 C31 C32 82.4(7) . .
C26 P1 C35 C36 68.7(6) . .
C31 P1 C35 C36 -51.5(7) . .
C27 P1 C35 C36 -176.6(6) . .
C26 P1 C35 C37 -164.2(7) . .
C31 P1 C35 C37 75.6(8) . .
C27 P1 C35 C37 -49.4(8) . .
C56 B2 C38 C39 -56.4(9) . .
C50 B2 C38 C39 65.7(8) . .
C44 B2 C38 C39 -172.4(6) . .
C56 B2 C38 C43 128.8(8) . .
C50 B2 C38 C43 -109.1(8) . .
C44 B2 C38 C43 12.8(10) . .
C43 C38 C39 F1 178.2(6) . .
B2 C38 C39 F1 2.6(10) . .
C43 C38 C39 C40 -1.8(11) . .
B2 C38 C39 C40 -177.3(7) . .
F1 C39 C40 F2 -1.3(11) . .
C38 C39 C40 F2 178.7(7) . .
F1 C39 C40 C41 -178.4(7) . .
C38 C39 C40 C41 1.6(13) . .
F2 C40 C41 F3 1.4(13) . .
C39 C40 C41 F3 178.6(8) . .
F2 C40 C41 C42 -178.7(7) . .
C39 C40 C41 C42 -1.5(12) . .
F3 C41 C42 F4 1.1(13) . .
C40 C41 C42 F4 -178.8(8) . .
F3 C41 C42 C43 -178.1(8) . .
C40 C41 C42 C43 2.0(13) . .
F4 C42 C43 F5 -1.0(11) . .
C41 C42 C43 F5 178.1(7) . .
F4 C42 C43 C38 178.3(7) . .
C41 C42 C43 C38 -2.5(13) . .
C39 C38 C43 F5 -178.4(6) . .
B2 C38 C43 F5 -3.3(12) . .
C39 C38 C43 C42 2.2(11) . .
B2 C38 C43 C42 177.3(7) . .
C56 B2 C44 C45 -64.0(8) . .
C50 B2 C44 C45 174.0(6) . .
C38 B2 C44 C45 59.1(8) . .
C56 B2 C44 C49 110.2(8) . .
C50 B2 C44 C49 -11.8(10) . .
C38 B2 C44 C49 -126.7(8) . .
C49 C44 C45 F6 -178.6(6) . .
B2 C44 C45 F6 -3.6(10) . .
C49 C44 C45 C46 2.0(11) . .
B2 C44 C45 C46 177.1(7) . .
F6 C45 C46 F7 0.5(10) . .
C44 C45 C46 F7 179.9(7) . .
F6 C45 C46 C47 -179.7(6) . .
C44 C45 C46 C47 -0.3(11) . .
F7 C46 C47 F8 -0.6(11) . .
C45 C46 C47 F8 179.6(6) . .
F7 C46 C47 C48 179.6(7) . .
C45 C46 C47 C48 -0.2(11) . .
F8 C47 C48 F9 -1.9(11) . .
C46 C47 C48 F9 177.9(6) . .
F8 C47 C48 C49 179.0(6) . .
C46 C47 C48 C49 -1.2(11) . .
C45 C44 C49 F10 176.6(6) . .
B2 C44 C49 F10 2.2(11) . .
C45 C44 C49 C48 -3.5(10) . .
B2 C44 C49 C48 -177.9(7) . .
F9 C48 C49 F10 4.0(9) . .
C47 C48 C49 F10 -176.8(6) . .
F9 C48 C49 C44 -175.8(6) . .
C47 C48 C49 C44 3.3(11) . .
C56 B2 C50 C51 16.3(11) . .
C38 B2 C50 C51 -106.8(8) . .
C44 B2 C50 C51 132.0(8) . .
C56 B2 C50 C55 -172.4(7) . .
C38 B2 C50 C55 64.5(8) . .
C44 B2 C50 C55 -56.7(9) . .
C55 C50 C51 F11 -178.3(7) . .
B2 C50 C51 F11 -6.4(12) . .
C55 C50 C51 C52 0.0(12) . .
B2 C50 C51 C52 171.8(8) . .
F11 C51 C52 F12 -0.3(12) . .
C50 C51 C52 F12 -178.6(8) . .
F11 C51 C52 C53 177.9(7) . .
C50 C51 C52 C53 -0.5(13) . .
F12 C52 C53 F13 -0.7(13) . .
C51 C52 C53 F13 -178.9(8) . .
F12 C52 C53 C54 179.5(8) . .
C51 C52 C53 C54 1.4(13) . .
F13 C53 C54 F14 0.5(12) . .
C52 C53 C54 F14 -179.8(8) . .
F13 C53 C54 C55 178.4(7) . .
C52 C53 C54 C55 -1.9(12) . .
F14 C54 C55 F15 0.5(11) . .
C53 C54 C55 F15 -177.4(7) . .
F14 C54 C55 C50 179.4(7) . .
C53 C54 C55 C50 1.5(12) . .
C51 C50 C55 F15 178.3(7) . .
B2 C50 C55 F15 5.8(10) . .
C51 C50 C55 C54 -0.5(11) . .
B2 C50 C55 C54 -173.1(7) . .
C50 B2 C56 C61 57.3(9) . .
C38 B2 C56 C61 173.1(6) . .
C44 B2 C56 C61 -65.1(8) . .
C50 B2 C56 C57 -128.6(8) . .
C38 B2 C56 C57 -12.8(10) . .
C44 B2 C56 C57 109.0(8) . .
C61 C56 C57 F16 177.1(6) . .
B2 C56 C57 F16 2.7(11) . .
C61 C56 C57 C58 -1.0(10) . .
B2 C56 C57 C58 -175.4(7) . .
F16 C57 C58 F17 3.0(10) . .
C56 C57 C58 F17 -178.8(7) . .
F16 C57 C58 C59 -178.3(7) . .
C56 C57 C58 C59 -0.1(12) . .
F17 C58 C59 F18 -3.8(11) . .
C57 C58 C59 F18 177.5(7) . .
F17 C58 C59 C60 -179.8(7) . .
C57 C58 C59 C60 1.5(12) . .
F18 C59 C60 F19 2.3(12) . .
C58 C59 C60 F19 178.4(7) . .
F18 C59 C60 C61 -177.8(7) . .
C58 C59 C60 C61 -1.7(12) . .
F19 C60 C61 F20 0.9(11) . .
C59 C60 C61 F20 -179.0(7) . .
F19 C60 C61 C56 -179.5(7) . .
C59 C60 C61 C56 0.6(12) . .
C57 C56 C61 F20 -179.6(6) . .
B2 C56 C61 F20 -4.7(10) . .
C57 C56 C61 C60 0.8(11) . .
B2 C56 C61 C60 175.7(7) . .
F21 C62A C63 C64 179(2) . .
C64 C62A C63 C64 -3(3) 2_566 .
C62A C63 C64 C62B 3(3) . 2_566
C62A C63 C64 C62A 3(3) . 2_566
F22 C65A C66 C67 -176.3(16) . .
C67 C65A C66 C67 -2(3) 2_666 .
C65A C66 C67 C65B 2(2) . 2_666
C65A C66 C67 C65A 2(2) . 2_666
