#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009092.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_7009092
loop_
_publ_author_name
'Green, Jennifer C.'
'Green, Malcolm L. H.'
'Taylor, Grant C.'
'Saunders, John'
_publ_section_title
;
 Studies on ansa-zirconocene--butadiene derivatives
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              317
_journal_paper_doi               10.1039/a908532g
_journal_year                    2000
_chemical_formula_moiety         'C42 H45 B1 F15 o1 P1 Zr1'
_chemical_formula_structural     'C42 H45 B1 F15 o1 P1 ZR1'
_chemical_formula_sum            'C42 H45 B F15 O P Zr'
_chemical_formula_weight         983.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.94(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.771(2)
_cell_length_b                   10.379(2)
_cell_length_c                   24.403(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     8077(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
'RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  'WinGX publication routines (Farrugia,1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15498
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9
_refine_ls_goodness_of_fit_gt    1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.917
_refine_ls_restrained_S_obs      1.13
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1381
_refine_ls_wR_factor_gt          0.1274
_reflns_number_gt                3580
_reflns_number_total             6006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908532g.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8076.8(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42 H45 B1 F15 O1 P1 Zr1'
_cod_database_code               7009092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.11674(2) 0.24543(5) 0.06894(2) 0.0188(2) Uani 1 d . .
P1 P 0.15532(6) 0.1689(2) -0.00064(8) 0.0393(5) Uani 1 d . .
F1 F 0.09132(12) 0.5566(3) 0.1936(2) 0.0567(12) Uani 1 d . .
F2 F 0.08151(13) 0.8082(3) 0.1914(2) 0.0648(14) Uani 1 d . .
F3 F 0.13891(12) 0.9630(3) 0.2794(2) 0.0457(11) Uani 1 d . .
F4 F 0.20882(11) 0.8532(3) 0.3719(2) 0.0401(10) Uani 1 d . .
F5 F 0.21887(10) 0.6008(3) 0.3771(2) 0.0349(9) Uani 1 d . .
F6 F 0.07723(14) 0.3694(5) 0.2802(2) 0.092(2) Uani 1 d . .
F7 F 0.0539(2) 0.2952(6) 0.3644(2) 0.110(2) Uani 1 d . .
F8 F 0.11136(13) 0.2446(4) 0.4818(2) 0.0588(11) Uani 1 d . .
F9 F 0.19325(15) 0.2940(4) 0.5145(2) 0.0698(14) Uani 1 d . .
F10 F 0.21835(13) 0.3692(4) 0.4323(2) 0.0566(12) Uani 1 d . .
F11 F 0.22649(10) 0.5374(3) 0.2634(2) 0.0330(9) Uani 1 d . .
F12 F 0.29942(11) 0.4438(3) 0.2779(2) 0.0400(9) Uani 1 d . .
F13 F 0.32912(11) 0.2141(3) 0.3367(2) 0.0453(10) Uani 1 d . .
F14 F 0.27982(12) 0.0715(3) 0.3731(2) 0.0504(11) Uani 1 d . .
F15 F 0.20482(11) 0.1580(3) 0.3552(2) 0.0383(9) Uani 1 d . .
B1 B 0.1627(2) 0.4008(6) 0.2932(3) 0.025(2) Uani 1 d . .
C1 C 0.0728(2) 0.1292(5) 0.1079(3) 0.0239(14) Uani 1 d . .
H1 H 0.0669(2) 0.1719(5) 0.1366(3) 0.029 Uiso 1 calc R .
C2 C 0.1065(2) 0.0430(5) 0.1219(3) 0.028(2) Uani 1 d . .
H2 H 0.1262(2) 0.0182(5) 0.1610(3) 0.034 Uiso 1 calc R .
C3 C 0.1048(2) 0.0021(5) 0.0667(3) 0.032(2) Uani 1 d . .
H3 H 0.1233(2) -0.0554(5) 0.0628(3) 0.038 Uiso 1 calc R .
C4 C 0.0700(2) 0.0621(5) 0.0169(3) 0.0275(15) Uani 1 d . .
H4 H 0.0622(2) 0.0518(5) -0.0247(3) 0.033 Uiso 1 calc R .
C5 C 0.0494(2) 0.1404(5) 0.0429(3) 0.0220(14) Uani 1 d . .
C6 C 0.0180(2) 0.2477(5) 0.0094(2) 0.0252(13) Uani 1 d . .
C7 C -0.0129(2) 0.2106(6) -0.0578(3) 0.047(2) Uani 1 d . .
H7A H -0.0286(9) 0.136(2) -0.0575(3) 0.071 Uiso 1 calc R .
H7B H 0.0026(2) 0.192(4) -0.0802(6) 0.071 Uiso 1 calc R .
H7C H -0.0317(9) 0.2809(17) -0.0770(7) 0.071 Uiso 1 calc R .
C8 C -0.0066(2) 0.2887(6) 0.0448(3) 0.047(2) Uani 1 d . .
H8A H -0.0182(11) 0.2137(7) 0.0544(17) 0.071 Uiso 1 calc R .
H8B H -0.0288(8) 0.346(3) 0.0198(8) 0.071 Uiso 1 calc R .
H8C H 0.0120(3) 0.331(4) 0.0822(10) 0.071 Uiso 1 calc R .
C9 C 0.0489(2) 0.3522(5) 0.0103(3) 0.0224(14) Uani 1 d . .
C10 C 0.0682(2) 0.3549(5) -0.0289(3) 0.0269(15) Uani 1 d . .
H10 H 0.0592(2) 0.3091(5) -0.0654(3) 0.032 Uiso 1 calc R .
C11 C 0.1032(2) 0.4380(5) -0.0040(3) 0.034(2) Uani 1 d . .
H11 H 0.1213(2) 0.4558(5) -0.0207(3) 0.041 Uiso 1 calc R .
C12 C 0.1054(2) 0.4890(5) 0.0510(3) 0.032(2) Uani 1 d . .
H12 H 0.1252(2) 0.5481(5) 0.0766(3) 0.038 Uiso 1 calc R .
C13 C 0.0725(2) 0.4348(5) 0.0605(3) 0.030(2) Uani 1 d . .
H13 H 0.0673(2) 0.4507(5) 0.0939(3) 0.037 Uiso 1 calc R .
C14 C 0.1927(2) 0.2676(5) 0.1297(3) 0.0268(14) Uani 1 d . .
H14A H 0.2094(2) 0.1970(5) 0.1266(3) 0.032 Uiso 1 calc R .
H14B H 0.2042(2) 0.3514(5) 0.1282(3) 0.032 Uiso 1 calc R .
C15 C 0.17839(15) 0.2533(5) 0.1742(2) 0.0198(12) Uani 1 d . .
H15 H 0.18846(15) 0.1835(5) 0.2008(2) 0.024 Uiso 1 calc R .
C16 C 0.1505(2) 0.3349(5) 0.1815(2) 0.0200(13) Uani 1 d . .
H16 H 0.1404(2) 0.4049(5) 0.1551(2) 0.024 Uiso 1 calc R .
C17 C 0.1351(2) 0.3186(5) 0.2295(3) 0.0234(14) Uani 1 d . .
H17A H 0.1360(2) 0.2279(5) 0.2397(3) 0.028 Uiso 1 calc R .
H17B H 0.1061(2) 0.3462(5) 0.2122(3) 0.028 Uiso 1 calc R .
C18 C 0.1557(2) 0.5594(5) 0.2860(2) 0.0195(13) Uani 1 d . .
C19 C 0.1222(2) 0.6240(6) 0.2409(3) 0.033(2) Uani 1 d . .
C20 C 0.1158(2) 0.7555(6) 0.2378(3) 0.035(2) Uani 1 d . .
C21 C 0.1444(2) 0.8328(6) 0.2816(3) 0.032(2) Uani 1 d . .
C22 C 0.1798(2) 0.7773(5) 0.3278(3) 0.0269(15) Uani 1 d . .
C23 C 0.1841(2) 0.6461(5) 0.3295(3) 0.0226(14) Uani 1 d . .
C24 C 0.1492(2) 0.3617(5) 0.3494(3) 0.032(2) Uani 1 d . .
C25 C 0.1084(2) 0.3437(8) 0.3374(3) 0.055(2) Uani 1 d . .
C26 C 0.0950(2) 0.3045(8) 0.3795(4) 0.063(2) Uani 1 d . .
C27 C 0.1230(3) 0.2838(6) 0.4385(3) 0.042(2) Uani 1 d . .
C28 C 0.1643(2) 0.3095(5) 0.4555(3) 0.037(2) Uani 1 d . .
C29 C 0.1759(2) 0.3490(5) 0.4105(3) 0.033(2) Uani 1 d . .
C30 C 0.2121(2) 0.3566(5) 0.3119(2) 0.0207(13) Uani 1 d . .
C31 C 0.2385(2) 0.4207(5) 0.2930(3) 0.0231(14) Uani 1 d . .
C32 C 0.2766(2) 0.3750(5) 0.3000(3) 0.0237(14) Uani 1 d . .
C33 C 0.2912(2) 0.2583(6) 0.3278(3) 0.0304(15) Uani 1 d . .
C34 C 0.2664(2) 0.1881(6) 0.3467(3) 0.032(2) Uani 1 d . .
C35 C 0.2279(2) 0.2388(5) 0.3375(2) 0.0255(13) Uani 1 d . .
C36 C 0.1212(2) 0.1336(9) -0.0822(3) 0.087(3) Uani 1 d . .
H36A H 0.1009(12) 0.069(4) -0.0854(4) 0.13 Uiso 1 calc R .
H36B H 0.1379(3) 0.102(5) -0.1010(7) 0.13 Uiso 1 calc R .
H36C H 0.1069(15) 0.2108(15) -0.1027(7) 0.13 Uiso 1 calc R .
C37 C 0.1865(2) 0.0225(6) 0.0234(4) 0.057(2) Uani 1 d . .
H37A H 0.1684(3) -0.0502(8) 0.017(2) 0.086 Uiso 1 calc R .
H37B H 0.2059(11) 0.028(2) 0.0663(6) 0.086 Uiso 1 calc R .
H37C H 0.2017(12) 0.012(2) -0.0002(15) 0.086 Uiso 1 calc R .
C38 C 0.1927(2) 0.2805(6) -0.0063(3) 0.051(2) Uani 1 d . .
H38A H 0.2144(8) 0.299(3) 0.0342(4) 0.076 Uiso 1 calc R .
H38B H 0.1785(3) 0.3587(17) -0.0256(18) 0.076 Uiso 1 calc R .
H38C H 0.2048(10) 0.2422(18) -0.0303(17) 0.076 Uiso 1 calc R .
O41 O 0.0299(7) 0.038(3) -0.1776(14) 0.357(16) Uani 0.5 d PDU .
C42 C 0.0503(11) -0.036(5) -0.199(3) 0.357(17) Uani 0.5 d PDU .
C43 C -0.0220(9) -0.068(2) -0.2459(12) 0.247(9) Uani 1 d U .
C44 C -0.0032(10) -0.030(2) -0.1835(17) 0.191(11) Uani 0.5 d PDU .
O51 O 0.0304(6) 0.291(2) -0.1821(8) 0.146(8) Uani 0.5 d PD .
C52 C 0.0308(10) 0.373(3) -0.2217(14) 0.36(2) Uani 1 d D .
C53 C -0.0052(7) 0.357(2) -0.2102(10) 0.215(9) Uani 1 d 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 0 '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'
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Zr1 C5 153(3) . . ?
C14 Zr1 C9 148(6) . . ?
C5 Zr1 C9 57(9) . . ?
C14 Zr1 C4 134(5) . . ?
C5 Zr1 C4 33.6(18) . . ?
C9 Zr1 C4 78(10) . . ?
C14 Zr1 C13 118(6) . . ?
C5 Zr1 C13 79(10) . . ?
C9 Zr1 C13 33.5(18) . . ?
C4 Zr1 C13 108(10) . . ?
C14 Zr1 C1 122(5) . . ?
C5 Zr1 C1 34(4) . . ?
C9 Zr1 C1 79(7) . . ?
C4 Zr1 C1 55(5) . . ?
C13 Zr1 C1 86(10) . . ?
C14 Zr1 C10 130(5) . . ?
C5 Zr1 C10 77(7) . . ?
C9 Zr1 C10 33(3) . . ?
C4 Zr1 C10 81(10) . . ?
C13 Zr1 C10 54(5) . . ?
C1 Zr1 C10 107(6) . . ?
C14 Zr1 C15 33(3) . . ?
C5 Zr1 C15 126(4) . . ?
C9 Zr1 C15 139(4) . . ?
C4 Zr1 C15 129(5) . . ?
C13 Zr1 C15 107(4) . . ?
C1 Zr1 C15 92(6) . . ?
C10 Zr1 C15 150(5) . . ?
C14 Zr1 C3 103.6(7) . . ?
C5 Zr1 C3 55(3) . . ?
C9 Zr1 C3 109(6) . . ?
C4 Zr1 C3 33(5) . . ?
C13 Zr1 C3 134(7) . . ?
C1 Zr1 C3 53(3) . . ?
C10 Zr1 C3 113(6) . . ?
C15 Zr1 C3 96.6(10) . . ?
C14 Zr1 C12 93(3) . . ?
C5 Zr1 C12 110(6) . . ?
C9 Zr1 C12 54(3) . . ?
C4 Zr1 C12 131(8) . . ?
C13 Zr1 C12 33(5) . . ?
C1 Zr1 C12 118(5) . . ?
C10 Zr1 C12 53(3) . . ?
C15 Zr1 C12 98(2) . . ?
C3 Zr1 C12 163(3) . . ?
C14 Zr1 C11 99(5) . . ?
C5 Zr1 C11 108(7) . . ?
C9 Zr1 C11 54(4) . . ?
C4 Zr1 C11 112(10) . . ?
C13 Zr1 C11 54(7) . . ?
C1 Zr1 C11 133(4) . . ?
C10 Zr1 C11 32.3(17) . . ?
C15 Zr1 C11 119(6) . . ?
C3 Zr1 C11 141(6) . . ?
C12 Zr1 C11 32(4) . . ?
C14 Zr1 C2 98(4) . . ?
C5 Zr1 C2 55(5) . . ?
C9 Zr1 C2 109(6) . . ?
C4 Zr1 C2 54(8) . . ?
C13 Zr1 C2 117(9) . . ?
C1 Zr1 C2 32.3(16) . . ?
C10 Zr1 C2 131(4) . . ?
C15 Zr1 C2 77(4) . . ?
C3 Zr1 C2 31(5) . . ?
C12 Zr1 C2 147(5) . . ?
C11 Zr1 C2 163(3) . . ?
C37 P1 C38 101(10) . . ?
C37 P1 C36 101(6) . . ?
C38 P1 C36 101(5) . . ?
C37 P1 Zr1 117(4) . . ?
C38 P1 Zr1 117(8) . . ?
C36 P1 Zr1 117(5) . . ?
C17 B1 C18 115(7) . . ?
C17 B1 C30 103(6) . . ?
C18 B1 C30 113.0(17) . . ?
C17 B1 C24 112(7) . . ?
C18 B1 C24 104(3) . . ?
C30 B1 C24 111(5) . . ?
C2 C1 C5 109(4) . . ?
C2 C1 Zr1 77(9) . . ?
C5 C1 Zr1 72(5) . . ?
C3 C2 C1 108(5) . . ?
C3 C2 Zr1 74(9) . . ?
C1 C2 Zr1 70(8) . . ?
C2 C3 C4 109(7) . . ?
C2 C3 Zr1 75(4) . . ?
C4 C3 Zr1 70(6) . . ?
C5 C4 C3 107(7) . . ?
C5 C4 Zr1 72(8) . . ?
C3 C4 Zr1 77(10) . . ?
C1 C5 C4 107(5) . . ?
C1 C5 C6 125(4) . . ?
C4 C5 C6 125(6) . . ?
C1 C5 Zr1 75(5) . . ?
C4 C5 Zr1 74(8) . . ?
C6 C5 Zr1 102(10) . . ?
C5 C6 C9 99(10) . . ?
C5 C6 C8 112(5) . . ?
C9 C6 C8 113(8) . . ?
C5 C6 C7 113(8) . . ?
C9 C6 C7 111(5) . . ?
C8 C6 C7 110(6) . . ?
C10 C9 C13 107(5) . . ?
C10 C9 C6 125(4) . . ?
C13 C9 C6 126(6) . . ?
C10 C9 Zr1 75(5) . . ?
C13 C9 Zr1 74(9) . . ?
C6 C9 Zr1 102(10) . . ?
C9 C10 C11 109(5) . . ?
C9 C10 Zr1 72(5) . . ?
C11 C10 Zr1 77(9) . . ?
C12 C11 C10 107(5) . . ?
C12 C11 Zr1 74(10) . . ?
C10 C11 Zr1 71(9) . . ?
C11 C12 C13 108(6) . . ?
C11 C12 Zr1 74(6) . . ?
C13 C12 Zr1 70(5) . . ?
C12 C13 C9 108(6) . . ?
C12 C13 Zr1 77(10) . . ?
C9 C13 Zr1 73(9) . . ?
C15 C14 Zr1 76(6) . . ?
C16 C15 C14 125(5) . . ?
C16 C15 Zr1 79(5) . . ?
C14 C15 Zr1 71(6) . . ?
C15 C16 C17 125(5) . . ?
C15 C16 Zr1 70(6) . . ?
C17 C16 Zr1 128(5) . . ?
C16 C17 B1 113(6) . . ?
C19 C18 C23 111(10) . . ?
C19 C18 B1 127(4) . . ?
C23 C18 B1 122(8) . . ?
F1 C19 C18 120(10) . . ?
F1 C19 C20 114(7) . . ?
C18 C19 C20 126(4) . . ?
F2 C20 C21 120(10) . . ?
F2 C20 C19 121(3) . . ?
C21 C20 C19 120(7) . . ?
C20 C21 F3 121(7) . . ?
C20 C21 C22 119(10) . . ?
F3 C21 C22 121(4) . . ?
F4 C22 C23 121(7) . . ?
F4 C22 C21 120(10) . . ?
C23 C22 C21 119(4) . . ?
F5 C23 C22 115(3) . . ?
F5 C23 C18 120(10) . . ?
C22 C23 C18 125(7) . . ?
C29 C24 C25 112(5) . . ?
C29 C24 B1 126(5) . . ?
C25 C24 B1 122(5) . . ?
F6 C25 C24 120(5) . . ?
F6 C25 C26 115(6) . . ?
C24 C25 C26 125(5) . . ?
C27 C26 F7 118(5) . . ?
C27 C26 C25 120(5) . . ?
F7 C26 C25 122(5) . . ?
C26 C27 F8 122(5) . . ?
C26 C27 C28 118(5) . . ?
F8 C27 C28 119(5) . . ?
F9 C28 C27 120(5) . . ?
F9 C28 C29 121(5) . . ?
C27 C28 C29 119(5) . . ?
C24 C29 F10 121(5) . . ?
C24 C29 C28 125(5) . . ?
F10 C29 C28 114(5) . . ?
C35 C30 C31 112(6) . . ?
C35 C30 B1 122.3(19) . . ?
C31 C30 B1 125(7) . . ?
F11 C31 C32 115(4) . . ?
F11 C31 C30 120(5) . . ?
C32 C31 C30 125(8) . . ?
F12 C32 C33 120(6) . . ?
F12 C32 C31 120(8) . . ?
C33 C32 C31 120(3) . . ?
F13 C33 C32 121(3) . . ?
F13 C33 C34 121(8) . . ?
C32 C33 C34 118(6) . . ?
F14 C34 C33 119(6) . . ?
F14 C34 C35 122(3) . . ?
C33 C34 C35 119(8) . . ?
C30 C35 F15 120(7) . . ?
C30 C35 C34 126(3) . . ?
F15 C35 C34 114(9) . . ?
c44 o41 c42 106(10) . . ?
c43 c42 o41 104(6) 2_554 . ?
c42 c43 c44 143(7) 2_554 . ?
c42 c43 c43 102(6) 2_554 2_554 ?
c44 c43 c43 97(6) . 2_554 ?
o41 c44 c43 103(6) . . ?
c52 o51 c53 67(6) . . ?
o51 c52 c53 58(4) . . ?
o51 c52 c53 124(7) . 2_554 ?
c53 c52 c53 93(6) . 2_554 ?
o51 c52 c52 98(5) . 2_554 ?
c53 c52 c52 48(5) . 2_554 ?
c53 c52 c52 46(4) 2_554 2_554 ?
o51 c53 c52 55(5) . . ?
o51 c53 c52 126(4) . 2_554 ?
c52 c53 c52 86(7) . 2_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C14 2.45(18) . ?
Zr1 C5 2.45(16) . ?
Zr1 C9 2.45(18) . ?
Zr1 C4 2.5(3) . ?
Zr1 C13 2.5(3) . ?
Zr1 C1 2.49(15) . ?
Zr1 C10 2.5(2) . ?
Zr1 C15 2.5(2) . ?
Zr1 C3 2.6(5) . ?
Zr1 C12 2.6(5) . ?
Zr1 C11 2.6(3) . ?
Zr1 C2 2.6(3) . ?
P1 C37 1.8(3) . ?
P1 C38 1.82(15) . ?
P1 C36 1.84(17) . ?
F1 C19 1.37(11) . ?
F2 C20 1.35(11) . ?
F3 C21 1.4(3) . ?
F4 C22 1.36(12) . ?
F5 C23 1.34(11) . ?
F6 C25 1.36(12) . ?
F7 C26 1.35(9) . ?
F8 C27 1.36(9) . ?
F9 C28 1.35(12) . ?
F10 C29 1.38(9) . ?
F11 C31 1.4(2) . ?
F12 C32 1.37(9) . ?
F13 C33 1.35(8) . ?
F14 C34 1.4(2) . ?
F15 C35 1.38(11) . ?
B1 C17 1.65(14) . ?
B1 C18 1.7(3) . ?
B1 C30 1.67(10) . ?
B1 C24 1.70(11) . ?
C1 C2 1.41(12) . ?
C1 C5 1.42(13) . ?
C2 C3 1.39(11) . ?
C3 C4 1.43(11) . ?
C4 C5 1.43(10) . ?
C5 C6 1.53(17) . ?
C6 C9 1.54(15) . ?
C6 C8 1.55(8) . ?
C6 C7 1.55(14) . ?
C9 C10 1.41(9) . ?
C9 C13 1.42(13) . ?
C10 C11 1.41(12) . ?
C11 C12 1.41(11) . ?
C12 C13 1.41(8) . ?
C14 C15 1.40(9) . ?
C15 C16 1.38(11) . ?
C16 C17 1.51(10) . ?
C18 C19 1.38(11) . ?
C18 C23 1.41(13) . ?
C19 C20 1.4(3) . ?
C20 C21 1.36(12) . ?
C21 C22 1.38(11) . ?
C22 C23 1.4(3) . ?
C24 C29 1.36(13) . ?
C24 C25 1.36(8) . ?
C25 C26 1.38(9) . ?
C26 C27 1.35(12) . ?
C27 C28 1.37(9) . ?
C28 C29 1.40(9) . ?
C30 C35 1.4(2) . ?
C30 C31 1.39(8) . ?
C31 C32 1.38(8) . ?
C32 C33 1.4(2) . ?
C33 C34 1.38(9) . ?
C34 C35 1.39(8) . ?
O41 c44 1.33(10) . ?
O41 c42 1.33(10) . ?
c42 c43 1.30(12) 2_554 ?
c43 c42 1.30(12) 2_554 ?
c43 c44 1.41(13) . ?
c43 c43 1.68(10) 2_554 ?
o51 c52 1.29(13) . ?
o51 c53 1.33(10) . ?
c52 c53 1.44(8) . ?
c52 c53 1.50(14) 2_554 ?
c52 c52 2.00(17) 2_554 ?
c53 c52 1.50(14) 2_554 ?
