#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:18:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178743 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/54/4085441.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_4085441
loop_
_publ_author_name
'Xu, Xin'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Erker, Gerhard'
_publ_section_title
;
 Frustrated Lewis Pair Behavior of [Cp2ZrOCR2CH2PPh2]+Cations
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2655
_journal_paper_doi               10.1021/om501312a
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C96 H48 B2 F40 O2 P2 Zr2'
_chemical_formula_weight         2259.34
_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                104.8450(10)
_cell_angle_beta                 98.1180(10)
_cell_angle_gamma                98.5510(10)
_cell_formula_units_Z            1
_cell_length_a                   11.01200(10)
_cell_length_b                   12.0736(2)
_cell_length_c                   17.1632(3)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2142.52(6)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20071
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0397
_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)+(0.0457P)²+1.9951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7787
_reflns_number_total             8491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501312a_si_002.cif
_cod_data_source_block           erk7515
_cod_depositor_comments
'Adding full bibliography for 4085439--4085445.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085441
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
Zr1 Zr 0.47350(2) 0.411411(19) 0.072547(13) 0.03042(8) Uani 1 1 d .
P1 P 0.53144(6) 0.58450(6) 0.23600(4) 0.03482(14) Uani 1 1 d .
B1 B -0.0151(2) 0.8965(2) 0.72657(16) 0.0298(5) Uani 1 1 d .
O1 O 0.51902(15) 0.58692(14) 0.05737(10) 0.0328(3) Uani 1 1 d .
C2 C 0.6094(2) 0.6969(2) 0.19780(15) 0.0365(5) Uani 1 1 d .
H2A H 0.6211 0.7735 0.2381 0.044 Uiso 1 1 calc R
H2B H 0.6917 0.6817 0.1880 0.044 Uiso 1 1 calc R
C1 C 0.5285(3) 0.6957(2) 0.11862(15) 0.0371(5) Uani 1 1 d .
H1A H 0.4450 0.7065 0.1284 0.045 Uiso 1 1 calc R
H1B H 0.5649 0.7603 0.0991 0.045 Uiso 1 1 calc R
C11 C 0.2584(3) 0.2969(3) -0.00709(19) 0.0526(7) Uani 1 1 d .
H11 H 0.2502 0.2587 -0.0632 0.063 Uiso 1 1 calc R
C12 C 0.2435(2) 0.4113(3) 0.02616(18) 0.0446(6) Uani 1 1 d .
H12 H 0.2226 0.4632 -0.0038 0.053 Uiso 1 1 calc R
C13 C 0.2646(2) 0.4352(3) 0.11043(18) 0.0442(6) Uani 1 1 d .
H13 H 0.2597 0.5058 0.1478 0.053 Uiso 1 1 calc R
C14 C 0.2948(3) 0.3362(3) 0.13071(19) 0.0502(7) Uani 1 1 d .
H14 H 0.3161 0.3291 0.1840 0.060 Uiso 1 1 calc R
C15 C 0.2873(3) 0.2495(3) 0.0571(2) 0.0555(8) Uani 1 1 d .
H15 H 0.2997 0.1728 0.0521 0.067 Uiso 1 1 calc R
C16 C 0.5765(3) 0.2356(2) 0.04012(19) 0.0475(6) Uani 1 1 d .
H16 H 0.5358 0.1746 -0.0066 0.057 Uiso 1 1 calc R
C17 C 0.6669(3) 0.3309(3) 0.04160(18) 0.0443(6) Uani 1 1 d .
H17 H 0.7004 0.3434 -0.0035 0.053 Uiso 1 1 calc R
C18 C 0.6985(3) 0.4041(3) 0.12146(19) 0.0480(7) Uani 1 1 d .
H18 H 0.7544 0.4764 0.1396 0.058 Uiso 1 1 calc R
C19 C 0.6308(3) 0.3498(3) 0.17057(19) 0.0544(8) Uani 1 1 d .
H19 H 0.6352 0.3789 0.2274 0.065 Uiso 1 1 calc R
C20 C 0.5574(3) 0.2467(3) 0.1203(2) 0.0543(7) Uani 1 1 d .
H20 H 0.5036 0.1931 0.1371 0.065 Uiso 1 1 calc R
C21 C 0.4109(2) 0.6488(2) 0.28496(15) 0.0401(6) Uani 1 1 d .
C22 C 0.3292(3) 0.5805(3) 0.31716(18) 0.0519(7) Uani 1 1 d .
H22 H 0.3344 0.5019 0.3114 0.062 Uiso 1 1 calc R
C23 C 0.2408(3) 0.6280(4) 0.3575(2) 0.0667(10) Uani 1 1 d .
H23 H 0.1872 0.5817 0.3798 0.080 Uiso 1 1 calc R
C24 C 0.2305(3) 0.7419(4) 0.36530(19) 0.0691(11) Uani 1 1 d .
H24 H 0.1691 0.7729 0.3920 0.083 Uiso 1 1 calc R
C25 C 0.3097(3) 0.8106(3) 0.33411(19) 0.0602(9) Uani 1 1 d .
H25 H 0.3034 0.8890 0.3401 0.072 Uiso 1 1 calc R
C26 C 0.3996(3) 0.7639(3) 0.29351(17) 0.0484(7) Uani 1 1 d .
H26 H 0.4531 0.8111 0.2717 0.058 Uiso 1 1 calc R
C31 C 0.6444(2) 0.5772(2) 0.32302(16) 0.0402(6) Uani 1 1 d .
C32 C 0.7646(3) 0.6442(3) 0.34363(19) 0.0525(7) Uani 1 1 d .
H32 H 0.7887 0.6960 0.3135 0.063 Uiso 1 1 calc R
C33 C 0.8488(3) 0.6347(4) 0.4085(2) 0.0647(9) Uani 1 1 d .
H33 H 0.9297 0.6808 0.4226 0.078 Uiso 1 1 calc R
C34 C 0.8151(3) 0.5585(4) 0.4524(2) 0.0645(9) Uani 1 1 d .
H34 H 0.8733 0.5515 0.4957 0.077 Uiso 1 1 calc R
C35 C 0.6970(4) 0.4928(3) 0.4332(2) 0.0628(9) Uani 1 1 d .
H35 H 0.6738 0.4412 0.4636 0.075 Uiso 1 1 calc R
C36 C 0.6114(3) 0.5022(3) 0.36896(19) 0.0548(7) Uani 1 1 d .
H36 H 0.5301 0.4572 0.3564 0.066 Uiso 1 1 calc R
C41 C -0.0467(2) 1.0228(2) 0.77440(14) 0.0298(5) Uani 1 1 d .
F42 F 0.12781(14) 1.14516(13) 0.75250(11) 0.0467(4) Uani 1 1 d .
C42 C 0.0208(2) 1.1325(2) 0.78216(15) 0.0341(5) Uani 1 1 d .
F43 F 0.06290(17) 1.33835(13) 0.82763(12) 0.0541(4) Uani 1 1 d .
C43 C -0.0130(2) 1.2359(2) 0.81978(16) 0.0381(5) Uani 1 1 d .
F44 F -0.15614(18) 1.33334(14) 0.88660(11) 0.0570(4) Uani 1 1 d .
C44 C -0.1209(3) 1.2340(2) 0.84977(16) 0.0394(6) Uani 1 1 d .
F45 F -0.30001(16) 1.12438(16) 0.87326(12) 0.0562(4) Uani 1 1 d .
C45 C -0.1940(2) 1.1278(2) 0.84283(15) 0.0377(5) Uani 1 1 d .
F46 F -0.23216(14) 0.92548(13) 0.80219(10) 0.0426(3) Uani 1 1 d .
C46 C -0.1561(2) 1.0267(2) 0.80602(15) 0.0331(5) Uani 1 1 d .
C51 C -0.1270(2) 0.8562(2) 0.64450(14) 0.0317(5) Uani 1 1 d .
F52 F -0.02745(15) 1.00634(15) 0.59656(10) 0.0492(4) Uani 1 1 d .
C52 C -0.1268(2) 0.9213(2) 0.58821(16) 0.0377(5) Uani 1 1 d .
F53 F -0.2175(2) 0.9743(2) 0.47301(12) 0.0711(6) Uani 1 1 d .
C53 C -0.2245(3) 0.9077(3) 0.52467(17) 0.0471(6) Uani 1 1 d .
F54 F -0.42789(19) 0.8135(2) 0.45439(12) 0.0745(6) Uani 1 1 d .
C54 C -0.3310(3) 0.8268(3) 0.51511(17) 0.0498(7) Uani 1 1 d .
F55 F -0.44015(16) 0.67883(17) 0.55956(12) 0.0618(5) Uani 1 1 d .
C55 C -0.3368(2) 0.7593(3) 0.56809(17) 0.0446(6) Uani 1 1 d .
F56 F -0.25326(14) 0.70568(13) 0.68047(10) 0.0451(4) Uani 1 1 d .
C56 C -0.2366(2) 0.7752(2) 0.63042(15) 0.0356(5) Uani 1 1 d .
C61 C -0.0150(2) 0.8049(2) 0.78310(14) 0.0306(5) Uani 1 1 d .
F62 F -0.01275(16) 0.65130(13) 0.66616(9) 0.0467(4) Uani 1 1 d .
C62 C -0.0065(2) 0.6897(2) 0.74815(15) 0.0351(5) Uani 1 1 d .
F63 F 0.01890(18) 0.50061(14) 0.75235(11) 0.0551(4) Uani 1 1 d .
C63 C 0.0101(2) 0.6100(2) 0.79128(16) 0.0380(5) Uani 1 1 d .
F64 F 0.03535(15) 0.56791(15) 0.91929(11) 0.0502(4) Uani 1 1 d .
C64 C 0.0203(2) 0.6437(2) 0.87493(16) 0.0378(5) Uani 1 1 d .
F65 F 0.02546(17) 0.79137(16) 0.99502(9) 0.0537(4) Uani 1 1 d .
C65 C 0.0152(2) 0.7568(2) 0.91324(15) 0.0377(5) Uani 1 1 d .
F66 F -0.00542(16) 0.94318(13) 0.91202(9) 0.0464(4) Uani 1 1 d .
C66 C -0.0023(2) 0.8342(2) 0.86764(15) 0.0348(5) Uani 1 1 d .
C71 C 0.1292(2) 0.9050(2) 0.70795(15) 0.0327(5) Uani 1 1 d .
F73 F 0.44570(16) 1.01295(17) 0.83115(13) 0.0641(5) Uani 1 1 d .
C73 C 0.3534(3) 0.9598(2) 0.76557(19) 0.0460(6) Uani 1 1 d .
F74 F 0.50262(17) 0.9094(2) 0.68368(15) 0.0799(7) Uani 1 1 d .
C74 C 0.3827(3) 0.9072(3) 0.6911(2) 0.0529(7) Uani 1 1 d .
F75 F 0.31406(19) 0.8009(2) 0.55311(12) 0.0700(6) Uani 1 1 d .
C75 C 0.2877(3) 0.8532(3) 0.62577(18) 0.0485(7) Uani 1 1 d .
F76 F 0.21017(14) 1.00842(14) 0.84779(9) 0.0457(4) Uani 1 1 d .
F72 F 0.07799(15) 0.79654(16) 0.56713(9) 0.0496(4) Uani 1 1 d .
C72 C 0.2306(2) 0.9563(2) 0.77224(16) 0.0373(5) Uani 1 1 d .
C76 C 0.1645(2) 0.8528(2) 0.63497(16) 0.0388(5) 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'
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'
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 O1 65.95(7) . 2_665
O1 Zr1 C14 126.29(9) . .
O1 Zr1 C14 129.35(8) 2_665 .
O1 Zr1 C13 94.94(8) . .
O1 Zr1 C13 112.92(8) 2_665 .
C14 Zr1 C13 32.50(10) . .
O1 Zr1 C18 93.80(8) . .
O1 Zr1 C18 99.75(9) 2_665 .
C14 Zr1 C18 124.44(10) . .
C13 Zr1 C18 146.94(10) . .
O1 Zr1 C16 132.43(8) . .
O1 Zr1 C16 85.28(8) 2_665 .
C14 Zr1 C16 101.28(10) . .
C13 Zr1 C16 131.92(10) . .
C18 Zr1 C16 53.09(10) . .
O1 Zr1 C17 101.54(8) . .
O1 Zr1 C17 75.06(8) 2_665 .
C14 Zr1 C17 131.26(10) . .
C13 Zr1 C17 163.51(10) . .
C18 Zr1 C17 31.92(9) . .
C16 Zr1 C17 32.03(9) . .
O1 Zr1 C12 88.67(8) . .
O1 Zr1 C12 82.07(8) 2_665 .
C14 Zr1 C12 53.10(9) . .
C13 Zr1 C12 31.62(9) . .
C18 Zr1 C12 177.37(9) . .
C16 Zr1 C12 125.45(10) . .
C17 Zr1 C12 148.17(10) . .
O1 Zr1 C15 141.17(9) . .
O1 Zr1 C15 103.58(10) 2_665 .
C14 Zr1 C15 32.33(11) . .
C13 Zr1 C15 53.05(10) . .
C18 Zr1 C15 125.03(10) . .
C16 Zr1 C15 80.05(10) . .
C17 Zr1 C15 111.90(10) . .
C12 Zr1 C15 52.50(10) . .
O1 Zr1 C11 113.69(9) . .
O1 Zr1 C11 76.56(8) 2_665 .
C14 Zr1 C11 53.07(10) . .
C13 Zr1 C11 52.69(10) . .
C18 Zr1 C11 146.70(10) . .
C16 Zr1 C11 93.66(11) . .
C17 Zr1 C11 119.31(10) . .
C12 Zr1 C11 31.80(10) . .
C15 Zr1 C11 31.50(11) . .
O1 Zr1 C19 118.15(9) . .
O1 Zr1 C19 127.70(8) 2_665 .
C14 Zr1 C19 92.09(11) . .
C13 Zr1 C19 118.16(10) . .
C18 Zr1 C19 32.36(11) . .
C16 Zr1 C19 52.43(10) . .
C17 Zr1 C19 52.69(10) . .
C12 Zr1 C19 145.15(10) . .
C15 Zr1 C19 98.11(11) . .
C11 Zr1 C19 128.08(12) . .
O1 Zr1 C20 146.35(9) . .
O1 Zr1 C20 116.98(9) 2_665 .
C14 Zr1 C20 79.71(10) . .
C13 Zr1 C20 112.02(10) . .
C18 Zr1 C20 52.65(10) . .
C16 Zr1 C20 31.74(10) . .
C17 Zr1 C20 52.46(10) . .
C12 Zr1 C20 124.83(10) . .
C15 Zr1 C20 72.41(11) . .
C11 Zr1 C20 98.93(11) . .
C19 Zr1 C20 31.07(11) . .
C2 P1 C21 104.91(13) . .
C2 P1 C31 105.21(12) . .
C21 P1 C31 103.27(12) . .
C2 P1 Zr1 92.61(8) . .
C21 P1 Zr1 122.54(8) . .
C31 P1 Zr1 124.36(9) . .
C61 B1 C41 112.67(18) . .
C61 B1 C51 114.88(19) . .
C41 B1 C51 100.37(18) . .
C61 B1 C71 100.43(18) . .
C41 B1 C71 113.95(19) . .
C51 B1 C71 115.23(19) . .
C1 O1 Zr1 126.57(14) . .
C1 O1 Zr1 118.91(13) . 2_665
Zr1 O1 Zr1 114.05(7) . 2_665
C1 C2 P1 107.88(17) . .
C1 C2 H2A 110.1 . .
P1 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
P1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
O1 C1 C2 110.4(2) . .
O1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
O1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
C15 C11 C12 108.1(3) . .
C15 C11 Zr1 73.86(17) . .
C12 C11 Zr1 73.67(15) . .
C15 C11 H11 126.0 . .
C12 C11 H11 126.0 . .
Zr1 C11 H11 118.4 . .
C13 C12 C11 108.3(3) . .
C13 C12 Zr1 72.92(15) . .
C11 C12 Zr1 74.53(16) . .
C13 C12 H12 125.8 . .
C11 C12 H12 125.8 . .
Zr1 C12 H12 118.6 . .
C12 C13 C14 108.2(3) . .
C12 C13 Zr1 75.46(15) . .
C14 C13 Zr1 72.69(15) . .
C12 C13 H13 125.9 . .
C14 C13 H13 125.9 . .
Zr1 C13 H13 117.9 . .
C13 C14 C15 107.5(3) . .
C13 C14 Zr1 74.81(15) . .
C15 C14 Zr1 76.19(16) . .
C13 C14 H14 126.2 . .
C15 C14 H14 126.2 . .
Zr1 C14 H14 115.1 . .
C11 C15 C14 107.9(3) . .
C11 C15 Zr1 74.64(16) . .
C14 C15 Zr1 71.48(16) . .
C11 C15 H15 126.1 . .
C14 C15 H15 126.1 . .
Zr1 C15 H15 119.7 . .
C20 C16 C17 108.0(3) . .
C20 C16 Zr1 76.09(16) . .
C17 C16 Zr1 74.28(15) . .
C20 C16 H16 126.0 . .
C17 C16 H16 126.0 . .
Zr1 C16 H16 115.8 . .
C18 C17 C16 108.1(3) . .
C18 C17 Zr1 73.52(15) . .
C16 C17 Zr1 73.68(15) . .
C18 C17 H17 125.9 . .
C16 C17 H17 125.9 . .
Zr1 C17 H17 118.8 . .
C17 C18 C19 107.4(3) . .
C17 C18 Zr1 74.56(15) . .
C19 C18 Zr1 75.50(16) . .
C17 C18 H18 126.3 . .
C19 C18 H18 126.3 . .
Zr1 C18 H18 115.9 . .
C20 C19 C18 108.0(3) . .
C20 C19 Zr1 74.94(17) . .
C18 C19 Zr1 72.14(15) . .
C20 C19 H19 126.0 . .
C18 C19 H19 126.0 . .
Zr1 C19 H19 118.8 . .
C19 C20 C16 108.4(3) . .
C19 C20 Zr1 73.99(16) . .
C16 C20 Zr1 72.17(16) . .
C19 C20 H20 125.8 . .
C16 C20 H20 125.8 . .
Zr1 C20 H20 119.8 . .
C26 C21 C22 118.4(3) . .
C26 C21 P1 122.7(2) . .
C22 C21 P1 118.9(2) . .
C23 C22 C21 120.3(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 120.7(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 119.8(3) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 120.7(3) . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C36 C31 C32 118.6(3) . .
C36 C31 P1 120.0(2) . .
C32 C31 P1 121.4(2) . .
C33 C32 C31 120.1(3) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 120.0(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 120.6(3) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C42 C41 C46 112.9(2) . .
C42 C41 B1 126.6(2) . .
C46 C41 B1 120.2(2) . .
F42 C42 C43 114.8(2) . .
F42 C42 C41 120.9(2) . .
C43 C42 C41 124.2(2) . .
F43 C43 C44 120.5(2) . .
F43 C43 C42 119.4(2) . .
C44 C43 C42 120.1(2) . .
F44 C44 C43 121.3(2) . .
F44 C44 C45 119.9(2) . .
C43 C44 C45 118.8(2) . .
F45 C45 C46 121.1(2) . .
F45 C45 C44 119.5(2) . .
C46 C45 C44 119.4(2) . .
F46 C46 C45 116.0(2) . .
F46 C46 C41 119.4(2) . .
C45 C46 C41 124.5(2) . .
C56 C51 C52 113.0(2) . .
C56 C51 B1 126.9(2) . .
C52 C51 B1 119.1(2) . .
F52 C52 C53 116.5(2) . .
F52 C52 C51 119.2(2) . .
C53 C52 C51 124.2(2) . .
F53 C53 C54 119.6(3) . .
F53 C53 C52 120.8(3) . .
C54 C53 C52 119.6(2) . .
F54 C54 C55 120.5(3) . .
F54 C54 C53 120.4(3) . .
C55 C54 C53 119.1(2) . .
F55 C55 C54 120.1(2) . .
F55 C55 C56 120.4(3) . .
C54 C55 C56 119.5(3) . .
F56 C56 C55 114.7(2) . .
F56 C56 C51 120.7(2) . .
C55 C56 C51 124.6(2) . .
C66 C61 C62 113.3(2) . .
C66 C61 B1 126.1(2) . .
C62 C61 B1 119.7(2) . .
F62 C62 C63 116.2(2) . .
F62 C62 C61 119.2(2) . .
C63 C62 C61 124.6(2) . .
F63 C63 C64 120.1(2) . .
F63 C63 C62 120.5(2) . .
C64 C63 C62 119.4(2) . .
F64 C64 C65 120.0(2) . .
F64 C64 C63 121.2(2) . .
C65 C64 C63 118.8(2) . .
F65 C65 C64 119.6(2) . .
F65 C65 C66 120.4(2) . .
C64 C65 C66 120.1(2) . .
F66 C66 C65 114.8(2) . .
F66 C66 C61 121.5(2) . .
C65 C66 C61 123.8(2) . .
C76 C71 C72 113.0(2) . .
C76 C71 B1 126.8(2) . .
C72 C71 B1 119.7(2) . .
F73 C73 C72 120.7(3) . .
F73 C73 C74 119.9(3) . .
C72 C73 C74 119.4(3) . .
F74 C74 C75 121.1(3) . .
F74 C74 C73 120.1(3) . .
C75 C74 C73 118.8(3) . .
F75 C75 C74 119.7(3) . .
F75 C75 C76 120.3(3) . .
C74 C75 C76 120.0(3) . .
F76 C72 C73 115.5(2) . .
F76 C72 C71 119.6(2) . .
C73 C72 C71 124.9(2) . .
F72 C76 C71 120.8(2) . .
F72 C76 C75 115.3(2) . .
C71 C76 C75 123.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.1939(16) .
Zr1 O1 2.2480(16) 2_665
Zr1 C14 2.487(3) .
Zr1 C13 2.514(3) .
Zr1 C18 2.523(3) .
Zr1 C16 2.528(3) .
Zr1 C17 2.536(3) .
Zr1 C12 2.545(3) .
Zr1 C15 2.547(3) .
Zr1 C11 2.556(3) .
Zr1 C19 2.566(3) .
Zr1 C20 2.578(3) .
P1 C2 1.810(3) .
P1 C21 1.833(3) .
P1 C31 1.833(3) .
B1 C61 1.647(3) .
B1 C41 1.649(3) .
B1 C51 1.649(3) .
B1 C71 1.658(3) .
O1 C1 1.436(3) .
O1 Zr1 2.2480(16) 2_665
C2 C1 1.511(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C11 C15 1.385(5) .
C11 C12 1.398(4) .
C11 H11 0.9400 .
C12 C13 1.379(4) .
C12 H12 0.9400 .
C13 C14 1.400(4) .
C13 H13 0.9400 .
C14 C15 1.402(5) .
C14 H14 0.9400 .
C15 H15 0.9400 .
C16 C20 1.397(4) .
C16 C17 1.397(4) .
C16 H16 0.9400 .
C17 C18 1.391(4) .
C17 H17 0.9400 .
C18 C19 1.419(5) .
C18 H18 0.9400 .
C19 C20 1.378(5) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 C26 1.386(4) .
C21 C22 1.396(4) .
C22 C23 1.381(5) .
C22 H22 0.9400 .
C23 C24 1.371(6) .
C23 H23 0.9400 .
C24 C25 1.371(6) .
C24 H24 0.9400 .
C25 C26 1.393(4) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C31 C36 1.387(4) .
C31 C32 1.391(4) .
C32 C33 1.386(4) .
C32 H32 0.9400 .
C33 C34 1.373(5) .
C33 H33 0.9400 .
C34 C35 1.366(5) .
C34 H34 0.9400 .
C35 C36 1.385(4) .
C35 H35 0.9400 .
C36 H36 0.9400 .
C41 C42 1.383(3) .
C41 C46 1.392(3) .
F42 C42 1.351(3) .
C42 C43 1.381(3) .
F43 C43 1.350(3) .
C43 C44 1.359(4) .
F44 C44 1.345(3) .
C44 C45 1.377(4) .
F45 C45 1.344(3) .
C45 C46 1.376(3) .
F46 C46 1.356(3) .
C51 C56 1.386(3) .
C51 C52 1.393(3) .
F52 C52 1.348(3) .
C52 C53 1.377(4) .
F53 C53 1.344(3) .
C53 C54 1.371(4) .
F54 C54 1.341(3) .
C54 C55 1.369(4) .
F55 C55 1.346(3) .
C55 C56 1.378(4) .
F56 C56 1.358(3) .
C61 C66 1.384(3) .
C61 C62 1.390(3) .
F62 C62 1.352(3) .
C62 C63 1.374(3) .
F63 C63 1.343(3) .
C63 C64 1.371(4) .
F64 C64 1.346(3) .
C64 C65 1.369(4) .
F65 C65 1.341(3) .
C65 C66 1.382(3) .
F66 C66 1.349(3) .
C71 C76 1.387(3) .
C71 C72 1.395(3) .
F73 C73 1.350(3) .
C73 C72 1.369(4) .
C73 C74 1.379(4) .
F74 C74 1.341(3) .
C74 C75 1.368(5) .
F75 C75 1.339(3) .
C75 C76 1.387(4) .
F76 C72 1.354(3) .
F72 C76 1.346(3) .
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
O1 Zr1 P1 C2 -17.92(10) . .
O1 Zr1 P1 C2 -11.17(11) 2_665 .
C14 Zr1 P1 C2 -151.37(11) . .
C13 Zr1 P1 C2 -118.70(11) . .
C18 Zr1 P1 C2 80.38(11) . .
C16 Zr1 P1 C2 110.93(12) . .
C17 Zr1 P1 C2 77.89(11) . .
C12 Zr1 P1 C2 -102.30(11) . .
C15 Zr1 P1 C2 -156.44(12) . .
C11 Zr1 P1 C2 -123.75(13) . .
C19 Zr1 P1 C2 113.05(12) . .
C20 Zr1 P1 C2 130.10(11) . .
O1 Zr1 P1 C21 91.64(12) . .
O1 Zr1 P1 C21 98.38(12) 2_665 .
C14 Zr1 P1 C21 -41.82(13) . .
C13 Zr1 P1 C21 -9.14(13) . .
C18 Zr1 P1 C21 -170.07(13) . .
C16 Zr1 P1 C21 -139.52(14) . .
C17 Zr1 P1 C21 -172.56(13) . .
C12 Zr1 P1 C21 7.25(13) . .
C15 Zr1 P1 C21 -46.88(14) . .
C11 Zr1 P1 C21 -14.20(15) . .
C19 Zr1 P1 C21 -137.39(14) . .
C20 Zr1 P1 C21 -120.34(13) . .
O1 Zr1 P1 C31 -128.36(12) . .
O1 Zr1 P1 C31 -121.62(12) 2_665 .
C14 Zr1 P1 C31 98.18(13) . .
C13 Zr1 P1 C31 130.86(13) . .
C18 Zr1 P1 C31 -30.07(13) . .
C16 Zr1 P1 C31 0.48(14) . .
C17 Zr1 P1 C31 -32.56(13) . .
C12 Zr1 P1 C31 147.25(12) . .
C15 Zr1 P1 C31 93.12(14) . .
C11 Zr1 P1 C31 125.80(15) . .
C19 Zr1 P1 C31 2.61(14) . .
C20 Zr1 P1 C31 19.66(13) . .
O1 Zr1 O1 C1 172.0(2) 2_665 .
C14 Zr1 O1 C1 49.7(2) . .
C13 Zr1 O1 C1 59.06(19) . .
C18 Zr1 O1 C1 -89.03(19) . .
C16 Zr1 O1 C1 -130.03(19) . .
C17 Zr1 O1 C1 -120.31(18) . .
C12 Zr1 O1 C1 90.08(19) . .
C15 Zr1 O1 C1 90.3(2) . .
C11 Zr1 O1 C1 110.27(19) . .
C19 Zr1 O1 C1 -66.6(2) . .
C20 Zr1 O1 C1 -84.9(2) . .
O1 Zr1 O1 Zr1 0.0 2_665 2_665
C14 Zr1 O1 Zr1 -122.26(10) . 2_665
C13 Zr1 O1 Zr1 -112.93(9) . 2_665
C18 Zr1 O1 Zr1 98.99(10) . 2_665
C16 Zr1 O1 Zr1 57.99(13) . 2_665
C17 Zr1 O1 Zr1 67.71(10) . 2_665
C12 Zr1 O1 Zr1 -81.91(9) . 2_665
C15 Zr1 O1 Zr1 -81.69(16) . 2_665
C11 Zr1 O1 Zr1 -61.72(11) . 2_665
C19 Zr1 O1 Zr1 121.38(10) . 2_665
C20 Zr1 O1 Zr1 103.07(16) . 2_665
C21 P1 C2 C1 -79.33(18) . .
C31 P1 C2 C1 172.10(17) . .
Zr1 P1 C2 C1 45.38(16) . .
Zr1 O1 C1 C2 48.8(3) . .
Zr1 O1 C1 C2 -139.56(16) 2_665 .
P1 C2 C1 O1 -64.2(2) . .
O1 Zr1 C11 C15 -155.80(18) . .
O1 Zr1 C11 C15 148.4(2) 2_665 .
C14 Zr1 C11 C15 -37.20(19) . .
C13 Zr1 C11 C15 -78.3(2) . .
C18 Zr1 C11 C15 61.1(3) . .
C16 Zr1 C11 C15 64.2(2) . .
C17 Zr1 C11 C15 84.4(2) . .
C12 Zr1 C11 C15 -114.9(3) . .
C19 Zr1 C11 C15 20.7(2) . .
C20 Zr1 C11 C15 32.7(2) . .
O1 Zr1 C11 C12 -40.90(19) . .
O1 Zr1 C11 C12 -96.68(18) 2_665 .
C14 Zr1 C11 C12 77.70(19) . .
C13 Zr1 C11 C12 36.61(17) . .
C18 Zr1 C11 C12 176.00(18) . .
C16 Zr1 C11 C12 179.07(18) . .
C17 Zr1 C11 C12 -160.69(16) . .
C15 Zr1 C11 C12 114.9(3) . .
C19 Zr1 C11 C12 135.62(18) . .
C20 Zr1 C11 C12 147.56(18) . .
C15 C11 C12 C13 0.8(3) . .
Zr1 C11 C12 C13 -65.64(18) . .
C15 C11 C12 Zr1 66.4(2) . .
O1 Zr1 C12 C13 -101.65(17) . .
O1 Zr1 C12 C13 -167.55(18) 2_665 .
C14 Zr1 C12 C13 37.61(18) . .
C18 Zr1 C12 C13 59(2) . .
C16 Zr1 C12 C13 114.06(19) . .
C17 Zr1 C12 C13 148.35(19) . .
C15 Zr1 C12 C13 78.52(19) . .
C11 Zr1 C12 C13 115.2(3) . .
C19 Zr1 C12 C13 40.8(3) . .
C20 Zr1 C12 C13 75.0(2) . .
O1 Zr1 C12 C11 143.15(18) . .
O1 Zr1 C12 C11 77.25(18) 2_665 .
C14 Zr1 C12 C11 -77.59(19) . .
C13 Zr1 C12 C11 -115.2(3) . .
C18 Zr1 C12 C11 -57(2) . .
C16 Zr1 C12 C11 -1.1(2) . .
C17 Zr1 C12 C11 33.1(3) . .
C15 Zr1 C12 C11 -36.69(18) . .
C19 Zr1 C12 C11 -74.4(3) . .
C20 Zr1 C12 C11 -40.2(2) . .
C11 C12 C13 C14 0.8(3) . .
Zr1 C12 C13 C14 -65.88(18) . .
C11 C12 C13 Zr1 66.71(19) . .
O1 Zr1 C13 C12 79.35(17) . .
O1 Zr1 C13 C12 13.41(19) 2_665 .
C14 Zr1 C13 C12 -114.7(3) . .
C18 Zr1 C13 C12 -175.89(17) . .
C16 Zr1 C13 C12 -91.6(2) . .
C17 Zr1 C13 C12 -102.8(3) . .
C15 Zr1 C13 C12 -76.6(2) . .
C11 Zr1 C13 C12 -36.83(17) . .
C19 Zr1 C13 C12 -154.97(17) . .
C20 Zr1 C13 C12 -121.21(18) . .
O1 Zr1 C13 C14 -165.92(18) . .
O1 Zr1 C13 C14 128.13(17) 2_665 .
C18 Zr1 C13 C14 -61.2(3) . .
C16 Zr1 C13 C14 23.1(2) . .
C17 Zr1 C13 C14 11.9(4) . .
C12 Zr1 C13 C14 114.7(3) . .
C15 Zr1 C13 C14 38.08(19) . .
C11 Zr1 C13 C14 77.9(2) . .
C19 Zr1 C13 C14 -40.2(2) . .
C20 Zr1 C13 C14 -6.5(2) . .
C12 C13 C14 C15 -2.1(3) . .
Zr1 C13 C14 C15 -69.81(19) . .
C12 C13 C14 Zr1 67.72(19) . .
O1 Zr1 C14 C13 17.5(2) . .
O1 Zr1 C14 C13 -69.5(2) 2_665 .
C18 Zr1 C14 C13 144.59(17) . .
C16 Zr1 C14 C13 -162.69(18) . .
C17 Zr1 C14 C13 -175.54(16) . .
C12 Zr1 C14 C13 -36.54(17) . .
C15 Zr1 C14 C13 -112.8(3) . .
C11 Zr1 C14 C13 -76.62(19) . .
C19 Zr1 C14 C13 145.26(18) . .
C20 Zr1 C14 C13 173.9(2) . .
O1 Zr1 C14 C15 130.32(18) . .
O1 Zr1 C14 C15 43.3(2) 2_665 .
C13 Zr1 C14 C15 112.8(3) . .
C18 Zr1 C14 C15 -102.6(2) . .
C16 Zr1 C14 C15 -49.9(2) . .
C17 Zr1 C14 C15 -62.7(2) . .
C12 Zr1 C14 C15 76.3(2) . .
C11 Zr1 C14 C15 36.21(19) . .
C19 Zr1 C14 C15 -101.9(2) . .
C20 Zr1 C14 C15 -73.3(2) . .
C12 C11 C15 C14 -2.1(3) . .
Zr1 C11 C15 C14 64.2(2) . .
C12 C11 C15 Zr1 -66.28(19) . .
C13 C14 C15 C11 2.6(3) . .
Zr1 C14 C15 C11 -66.3(2) . .
C13 C14 C15 Zr1 68.87(19) . .
O1 Zr1 C15 C11 36.8(3) . .
O1 Zr1 C15 C11 -31.6(2) 2_665 .
C14 Zr1 C15 C11 115.3(3) . .
C13 Zr1 C15 C11 77.1(2) . .
C18 Zr1 C15 C11 -144.05(19) . .
C16 Zr1 C15 C11 -114.2(2) . .
C17 Zr1 C15 C11 -110.71(19) . .
C12 Zr1 C15 C11 37.04(18) . .
C19 Zr1 C15 C11 -163.66(19) . .
C20 Zr1 C15 C11 -146.0(2) . .
O1 Zr1 C15 C14 -78.6(2) . .
O1 Zr1 C15 C14 -146.94(18) 2_665 .
C13 Zr1 C15 C14 -38.30(17) . .
C18 Zr1 C15 C14 100.6(2) . .
C16 Zr1 C15 C14 130.4(2) . .
C17 Zr1 C15 C14 133.94(18) . .
C12 Zr1 C15 C14 -78.31(19) . .
C11 Zr1 C15 C14 -115.3(3) . .
C19 Zr1 C15 C14 80.99(19) . .
C20 Zr1 C15 C14 98.7(2) . .
O1 Zr1 C16 C20 131.77(18) . .
O1 Zr1 C16 C20 -177.2(2) 2_665 .
C14 Zr1 C16 C20 -48.0(2) . .
C13 Zr1 C16 C20 -60.4(2) . .
C18 Zr1 C16 C20 76.8(2) . .
C17 Zr1 C16 C20 113.6(3) . .
C12 Zr1 C16 C20 -100.5(2) . .
C15 Zr1 C16 C20 -72.6(2) . .
C11 Zr1 C16 C20 -101.1(2) . .
C19 Zr1 C16 C20 35.85(19) . .
O1 Zr1 C16 C17 18.2(2) . .
O1 Zr1 C16 C17 69.16(17) 2_665 .
C14 Zr1 C16 C17 -161.62(17) . .
C13 Zr1 C16 C17 -174.03(16) . .
C18 Zr1 C16 C17 -36.77(17) . .
C12 Zr1 C16 C17 145.93(16) . .
C15 Zr1 C16 C17 173.86(19) . .
C11 Zr1 C16 C17 145.33(18) . .
C19 Zr1 C16 C17 -77.74(19) . .
C20 Zr1 C16 C17 -113.6(3) . .
C20 C16 C17 C18 -3.3(3) . .
Zr1 C16 C17 C18 66.00(18) . .
C20 C16 C17 Zr1 -69.3(2) . .
O1 Zr1 C17 C18 78.47(18) . .
O1 Zr1 C17 C18 139.46(19) 2_665 .
C14 Zr1 C17 C18 -90.8(2) . .
C13 Zr1 C17 C18 -99.3(4) . .
C16 Zr1 C17 C18 -115.1(3) . .
C12 Zr1 C17 C18 -175.03(18) . .
C15 Zr1 C17 C18 -121.65(19) . .
C11 Zr1 C17 C18 -155.74(18) . .
C19 Zr1 C17 C18 -38.26(18) . .
C20 Zr1 C17 C18 -77.7(2) . .
O1 Zr1 C17 C16 -166.41(17) . .
O1 Zr1 C17 C16 -105.42(18) 2_665 .
C14 Zr1 C17 C16 24.3(2) . .
C13 Zr1 C17 C16 15.8(4) . .
C18 Zr1 C17 C16 115.1(3) . .
C12 Zr1 C17 C16 -59.9(3) . .
C15 Zr1 C17 C16 -6.5(2) . .
C11 Zr1 C17 C16 -40.6(2) . .
C19 Zr1 C17 C16 76.9(2) . .
C20 Zr1 C17 C16 37.45(18) . .
C16 C17 C18 C19 2.9(3) . .
Zr1 C17 C18 C19 68.98(19) . .
C16 C17 C18 Zr1 -66.10(19) . .
O1 Zr1 C18 C17 -105.82(18) . .
O1 Zr1 C18 C17 -39.59(18) 2_665 .
C14 Zr1 C18 C17 114.30(19) . .
C13 Zr1 C18 C17 149.10(19) . .
C16 Zr1 C18 C17 36.91(17) . .
C12 Zr1 C18 C17 94(2) . .
C15 Zr1 C18 C17 74.7(2) . .
C11 Zr1 C18 C17 40.7(3) . .
C19 Zr1 C18 C17 113.1(3) . .
C20 Zr1 C18 C17 77.03(19) . .
O1 Zr1 C18 C19 141.12(18) . .
O1 Zr1 C18 C19 -152.65(17) 2_665 .
C14 Zr1 C18 C19 1.2(2) . .
C13 Zr1 C18 C19 36.0(3) . .
C16 Zr1 C18 C19 -76.1(2) . .
C17 Zr1 C18 C19 -113.1(3) . .
C12 Zr1 C18 C19 -19(2) . .
C15 Zr1 C18 C19 -38.4(2) . .
C11 Zr1 C18 C19 -72.3(3) . .
C20 Zr1 C18 C19 -36.03(18) . .
C17 C18 C19 C20 -1.4(3) . .
Zr1 C18 C19 C20 66.9(2) . .
C17 C18 C19 Zr1 -68.34(18) . .
O1 Zr1 C19 C20 -160.29(17) . .
O1 Zr1 C19 C20 -80.1(2) 2_665 .
C14 Zr1 C19 C20 66.0(2) . .
C13 Zr1 C19 C20 86.3(2) . .
C18 Zr1 C19 C20 -115.0(3) . .
C16 Zr1 C19 C20 -36.65(18) . .
C17 Zr1 C19 C20 -77.3(2) . .
C12 Zr1 C19 C20 63.5(3) . .
C15 Zr1 C19 C20 34.1(2) . .
C11 Zr1 C19 C20 23.3(2) . .
O1 Zr1 C19 C18 -45.3(2) . .
O1 Zr1 C19 C18 34.9(2) 2_665 .
C14 Zr1 C19 C18 -178.98(19) . .
C13 Zr1 C19 C18 -158.65(17) . .
C16 Zr1 C19 C18 78.37(19) . .
C17 Zr1 C19 C18 37.71(17) . .
C12 Zr1 C19 C18 178.50(17) . .
C15 Zr1 C19 C18 149.11(19) . .
C11 Zr1 C19 C18 138.35(18) . .
C20 Zr1 C19 C18 115.0(3) . .
C18 C19 C20 C16 -0.6(3) . .
Zr1 C19 C20 C16 64.5(2) . .
C18 C19 C20 Zr1 -65.07(19) . .
C17 C16 C20 C19 2.4(3) . .
Zr1 C16 C20 C19 -65.6(2) . .
C17 C16 C20 Zr1 68.05(19) . .
O1 Zr1 C20 C19 32.5(3) . .
O1 Zr1 C20 C19 119.00(19) 2_665 .
C14 Zr1 C20 C19 -111.9(2) . .
C13 Zr1 C20 C19 -108.4(2) . .
C18 Zr1 C20 C19 37.59(19) . .
C16 Zr1 C20 C19 115.9(3) . .
C17 Zr1 C20 C19 78.1(2) . .
C12 Zr1 C20 C19 -141.47(19) . .
C15 Zr1 C20 C19 -144.4(2) . .
C11 Zr1 C20 C19 -161.61(19) . .
O1 Zr1 C20 C16 -83.5(2) . .
O1 Zr1 C20 C16 3.1(2) 2_665 .
C14 Zr1 C20 C16 132.2(2) . .
C13 Zr1 C20 C16 135.72(18) . .
C18 Zr1 C20 C16 -78.3(2) . .
C17 Zr1 C20 C16 -37.81(18) . .
C12 Zr1 C20 C16 102.6(2) . .
C15 Zr1 C20 C16 99.7(2) . .
C11 Zr1 C20 C16 82.5(2) . .
C19 Zr1 C20 C16 -115.9(3) . .
C2 P1 C21 C26 -5.2(3) . .
C31 P1 C21 C26 104.7(2) . .
Zr1 P1 C21 C26 -108.3(2) . .
C2 P1 C21 C22 176.7(2) . .
C31 P1 C21 C22 -73.3(2) . .
Zr1 P1 C21 C22 73.6(2) . .
C26 C21 C22 C23 -0.9(4) . .
P1 C21 C22 C23 177.2(2) . .
C21 C22 C23 C24 1.1(5) . .
C22 C23 C24 C25 -1.1(5) . .
C23 C24 C25 C26 0.9(5) . .
C22 C21 C26 C25 0.7(4) . .
P1 C21 C26 C25 -177.4(2) . .
C24 C25 C26 C21 -0.7(5) . .
C2 P1 C31 C36 177.1(2) . .
C21 P1 C31 C36 67.4(3) . .
Zr1 P1 C31 C36 -78.8(3) . .
C2 P1 C31 C32 -4.1(3) . .
C21 P1 C31 C32 -113.8(3) . .
Zr1 P1 C31 C32 100.0(2) . .
C36 C31 C32 C33 0.4(5) . .
P1 C31 C32 C33 -178.4(3) . .
C31 C32 C33 C34 0.7(5) . .
C32 C33 C34 C35 -1.2(6) . .
C33 C34 C35 C36 0.5(6) . .
C34 C35 C36 C31 0.6(6) . .
C32 C31 C36 C35 -1.0(5) . .
P1 C31 C36 C35 177.8(3) . .
C61 B1 C41 C42 129.9(2) . .
C51 B1 C41 C42 -107.5(2) . .
C71 B1 C41 C42 16.3(3) . .
C61 B1 C41 C46 -55.8(3) . .
C51 B1 C41 C46 66.9(2) . .
C71 B1 C41 C46 -169.4(2) . .
C46 C41 C42 F42 -178.0(2) . .
B1 C41 C42 F42 -3.3(4) . .
C46 C41 C42 C43 2.2(3) . .
B1 C41 C42 C43 176.9(2) . .
F42 C42 C43 F43 -3.1(3) . .
C41 C42 C43 F43 176.8(2) . .
F42 C42 C43 C44 178.0(2) . .
C41 C42 C43 C44 -2.2(4) . .
F43 C43 C44 F44 1.2(4) . .
C42 C43 C44 F44 -179.9(2) . .
F43 C43 C44 C45 -178.0(2) . .
C42 C43 C44 C45 0.9(4) . .
F44 C44 C45 F45 -0.2(4) . .
C43 C44 C45 F45 179.0(2) . .
F44 C44 C45 C46 -179.1(2) . .
C43 C44 C45 C46 0.1(4) . .
F45 C45 C46 F46 0.4(3) . .
C44 C45 C46 F46 179.3(2) . .
F45 C45 C46 C41 -178.8(2) . .
C44 C45 C46 C41 0.1(4) . .
C42 C41 C46 F46 179.6(2) . .
B1 C41 C46 F46 4.5(3) . .
C42 C41 C46 C45 -1.2(3) . .
B1 C41 C46 C45 -176.3(2) . .
C61 B1 C51 C56 19.1(3) . .
C41 B1 C51 C56 -102.0(3) . .
C71 B1 C51 C56 135.1(2) . .
C61 B1 C51 C52 -173.1(2) . .
C41 B1 C51 C52 65.7(3) . .
C71 B1 C51 C52 -57.1(3) . .
C56 C51 C52 F52 177.7(2) . .
B1 C51 C52 F52 8.3(3) . .
C56 C51 C52 C53 -0.1(4) . .
B1 C51 C52 C53 -169.5(2) . .
F52 C52 C53 F53 1.8(4) . .
C51 C52 C53 F53 179.7(3) . .
F52 C52 C53 C54 -176.7(3) . .
C51 C52 C53 C54 1.1(4) . .
F53 C53 C54 F54 0.3(5) . .
C52 C53 C54 F54 178.9(3) . .
F53 C53 C54 C55 179.9(3) . .
C52 C53 C54 C55 -1.5(4) . .
F54 C54 C55 F55 0.1(4) . .
C53 C54 C55 F55 -179.5(3) . .
F54 C54 C55 C56 -179.5(3) . .
C53 C54 C55 C56 0.9(4) . .
F55 C55 C56 F56 -1.0(4) . .
C54 C55 C56 F56 178.6(2) . .
F55 C55 C56 C51 -179.5(2) . .
C54 C55 C56 C51 0.1(4) . .
C52 C51 C56 F56 -178.9(2) . .
B1 C51 C56 F56 -10.5(4) . .
C52 C51 C56 C55 -0.5(4) . .
B1 C51 C56 C55 167.9(2) . .
C41 B1 C61 C66 -19.8(3) . .
C51 B1 C61 C66 -133.9(2) . .
C71 B1 C61 C66 101.8(3) . .
C41 B1 C61 C62 171.5(2) . .
C51 B1 C61 C62 57.4(3) . .
C71 B1 C61 C62 -66.9(3) . .
C66 C61 C62 F62 -177.6(2) . .
B1 C61 C62 F62 -7.5(3) . .
C66 C61 C62 C63 1.4(4) . .
B1 C61 C62 C63 171.5(2) . .
F62 C62 C63 F63 -0.2(4) . .
C61 C62 C63 F63 -179.2(2) . .
F62 C62 C63 C64 178.4(2) . .
C61 C62 C63 C64 -0.6(4) . .
F63 C63 C64 F64 -2.0(4) . .
C62 C63 C64 F64 179.4(2) . .
F63 C63 C64 C65 177.8(2) . .
C62 C63 C64 C65 -0.8(4) . .
F64 C64 C65 F65 0.1(4) . .
C63 C64 C65 F65 -179.7(2) . .
F64 C64 C65 C66 -179.0(2) . .
C63 C64 C65 C66 1.2(4) . .
F65 C65 C66 F66 1.1(3) . .
C64 C65 C66 F66 -179.8(2) . .
F65 C65 C66 C61 -179.3(2) . .
C64 C65 C66 C61 -0.2(4) . .
C62 C61 C66 F66 178.6(2) . .
B1 C61 C66 F66 9.2(4) . .
C62 C61 C66 C65 -1.0(4) . .
B1 C61 C66 C65 -170.3(2) . .
C61 B1 C71 C76 104.7(3) . .
C41 B1 C71 C76 -134.6(2) . .
C51 B1 C71 C76 -19.3(3) . .
C61 B1 C71 C72 -66.5(3) . .
C41 B1 C71 C72 54.2(3) . .
C51 B1 C71 C72 169.4(2) . .
F73 C73 C74 F74 -0.5(5) . .
C72 C73 C74 F74 -179.8(3) . .
F73 C73 C74 C75 179.5(3) . .
C72 C73 C74 C75 0.2(5) . .
F74 C74 C75 F75 0.4(5) . .
C73 C74 C75 F75 -179.5(3) . .
F74 C74 C75 C76 -179.6(3) . .
C73 C74 C75 C76 0.5(5) . .
F73 C73 C72 F76 -0.4(4) . .
C74 C73 C72 F76 178.9(3) . .
F73 C73 C72 C71 179.1(2) . .
C74 C73 C72 C71 -1.6(4) . .
C76 C71 C72 F76 -178.5(2) . .
B1 C71 C72 F76 -6.1(3) . .
C76 C71 C72 C73 2.0(4) . .
B1 C71 C72 C73 174.4(2) . .
C72 C71 C76 F72 178.4(2) . .
B1 C71 C76 F72 6.6(4) . .
C72 C71 C76 C75 -1.3(4) . .
B1 C71 C76 C75 -173.0(2) . .
F75 C75 C76 F72 0.5(4) . .
C74 C75 C76 F72 -179.5(3) . .
F75 C75 C76 C71 -179.9(3) . .
C74 C75 C76 C71 0.1(5) . .
