# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Andrew Weller'
'Adam J. Clarke'
'Michael J. Ingleson'
'M. Mahon'
'Jonathan Rourke'

_publ_contact_author_name        'Dr Andrew Weller'
_publ_contact_author_address     
;
Department of Chemistry
University of Bath
Claverton Down
Bath
Avon
BA27AY
UNITED KINGDOM
;

_publ_contact_author_email       A.S.WELLER@BATH.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
[Cp2ZrMe(12-?-Me-1-closo-CB11HMe10)]: The first
transition metal complex of a permethylated carborane anion.
;

data_compound2
_database_code_CSD               209456

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H52 B11 F Zr'
_chemical_formula_weight         629.84

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'
Zr Zr -2.9673 0.5597 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.39300(10)
_cell_length_b                   23.4150(2)
_cell_length_c                   14.40700(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5470(10)
_cell_angle_gamma                90.00
_cell_volume                     3475.60(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale_yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85153
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         32.96
_reflns_number_total             12960
_reflns_number_gt                10333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+1.3419*P+(0.0445P)^2^+0.0000sin\q/\l]
where P = 0.00000Fo^2^ + 1.00000Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12960
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.207
_refine_ls_shift/su_mean         0.003

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 0.466867(12) 0.321390(5) 0.364926(8) 0.02220(4) Uani 1 1 d . . .
C1 C 0.87721(13) 0.06944(6) 0.45618(10) 0.0266(3) Uani 1 1 d . . .
H1 H 0.9365 0.0301 0.4742 0.032 Uiso 1 1 calc R . .
C2 C 0.71048(18) 0.03534(7) 0.59037(13) 0.0394(4) Uani 1 1 d . . .
H2A H 0.7487 -0.0019 0.5794 0.059 Uiso 1 1 calc R . .
H2B H 0.6160 0.0316 0.5859 0.059 Uiso 1 1 calc R . .
H2C H 0.7451 0.0491 0.6529 0.059 Uiso 1 1 calc R . .
B2 B 0.74571(14) 0.07965(6) 0.51371(11) 0.0247(3) Uani 1 1 d . . .
C3 C 0.67617(19) -0.00207(7) 0.36129(15) 0.0465(4) Uani 1 1 d . . .
H3A H 0.6798 -0.0070 0.2941 0.070 Uiso 1 1 calc R . .
H3B H 0.5863 -0.0062 0.3739 0.070 Uiso 1 1 calc R . .
H3C H 0.7305 -0.0311 0.3963 0.070 Uiso 1 1 calc R . .
B3 B 0.72826(16) 0.06001(6) 0.39302(12) 0.0282(3) Uani 1 1 d . . .
C4 C 0.9253(2) 0.05577(9) 0.26616(15) 0.0557(5) Uani 1 1 d . . .
H4A H 1.0101 0.0414 0.2941 0.084 Uiso 1 1 calc R . .
H4B H 0.9364 0.0807 0.2132 0.084 Uiso 1 1 calc R . .
H4C H 0.8691 0.0236 0.2442 0.084 Uiso 1 1 calc R . .
B4 B 0.86069(17) 0.09090(7) 0.34227(12) 0.0318(3) Uani 1 1 d . . .
C5 C 1.11368(16) 0.12984(9) 0.43674(17) 0.0522(5) Uani 1 1 d . . .
H5A H 1.1499 0.0967 0.4728 0.078 Uiso 1 1 calc R . .
H5B H 1.1488 0.1650 0.4671 0.078 Uiso 1 1 calc R . .
H5C H 1.1370 0.1279 0.3731 0.078 Uiso 1 1 calc R . .
B5 B 0.95991(15) 0.12968(7) 0.43234(13) 0.0306(3) Uani 1 1 d . . .
C6 C 0.97767(19) 0.11674(9) 0.63603(13) 0.0479(4) Uani 1 1 d . . .
H6A H 0.9231 0.1115 0.6859 0.072 Uiso 1 1 calc R . .
H6B H 1.0300 0.1514 0.6482 0.072 Uiso 1 1 calc R . .
H6C H 1.0351 0.0837 0.6343 0.072 Uiso 1 1 calc R . .
B6 B 0.88786(15) 0.12262(7) 0.53792(11) 0.0269(3) Uani 1 1 d . . .
C7 C 0.47958(14) 0.11070(7) 0.43093(14) 0.0400(4) Uani 1 1 d . . .
H7A H 0.4390 0.0980 0.3691 0.060 Uiso 1 1 calc R . .
H7B H 0.4439 0.1479 0.4454 0.060 Uiso 1 1 calc R . .
H7C H 0.4619 0.0828 0.4784 0.060 Uiso 1 1 calc R . .
B7 B 0.63316(14) 0.11623(6) 0.43076(11) 0.0242(3) Uani 1 1 d . . .
C8 C 0.6195(2) 0.12338(10) 0.22323(13) 0.0527(5) Uani 1 1 d . . .
H8A H 0.5271 0.1246 0.2306 0.079 Uiso 1 1 calc R . .
H8B H 0.6375 0.0886 0.1893 0.079 Uiso 1 1 calc R . .
H8C H 0.6417 0.1569 0.1879 0.079 Uiso 1 1 calc R . .
B8 B 0.70487(16) 0.12333(7) 0.32450(11) 0.0292(3) Uani 1 1 d . . .
C9 C 0.8987(2) 0.20694(9) 0.27140(14) 0.0499(5) Uani 1 1 d . . .
H9A H 0.8486 0.1991 0.2103 0.075 Uiso 1 1 calc R . .
H9B H 0.9908 0.1994 0.2684 0.075 Uiso 1 1 calc R . .
H9C H 0.8873 0.2470 0.2882 0.075 Uiso 1 1 calc R . .
B9 B 0.84870(16) 0.16655(7) 0.34882(12) 0.0293(3) Uani 1 1 d . . .
C10 C 0.92984(17) 0.24543(7) 0.50729(15) 0.0437(4) Uani 1 1 d . . .
H10A H 1.0085 0.2378 0.5509 0.066 Uiso 1 1 calc R . .
H10B H 0.8681 0.2671 0.5394 0.066 Uiso 1 1 calc R . .
H10C H 0.9524 0.2677 0.4541 0.066 Uiso 1 1 calc R . .
B10 B 0.86549(14) 0.18627(6) 0.47042(12) 0.0261(3) Uani 1 1 d . . .
C11 C 0.67165(18) 0.18510(7) 0.60506(11) 0.0359(3) Uani 1 1 d . . .
H11A H 0.7233 0.1750 0.6647 0.054 Uiso 1 1 calc R . .
H11B H 0.5821 0.1720 0.6052 0.054 Uiso 1 1 calc R . .
H11C H 0.6723 0.2266 0.5968 0.054 Uiso 1 1 calc R . .
B11 B 0.73251(14) 0.15512(6) 0.52072(10) 0.0221(2) Uani 1 1 d . . .
C12 C 0.62040(15) 0.23782(6) 0.38143(12) 0.0300(3) Uani 1 1 d . . .
B12 B 0.70926(14) 0.18120(6) 0.40374(10) 0.0218(2) Uani 1 1 d . . .
C13 C 0.40174(16) 0.29938(7) 0.50431(11) 0.0350(3) Uani 1 1 d . . .
H13A H 0.3361 0.3269 0.5185 0.053 Uiso 1 1 calc R . .
H13B H 0.4764 0.3008 0.5535 0.053 Uiso 1 1 calc R . .
H13C H 0.3645 0.2609 0.5013 0.053 Uiso 1 1 calc R . .
C14 C 0.33670(19) 0.33210(9) 0.20945(12) 0.0464(4) Uani 1 1 d . . .
H14 H 0.3698 0.3563 0.1652 0.056 Uiso 1 1 calc R . .
C16 C 0.35912(17) 0.27371(9) 0.21965(12) 0.0441(4) Uani 1 1 d . . .
H16 H 0.4099 0.2510 0.1836 0.053 Uiso 1 1 calc R . .
C17 C 0.29321(17) 0.25416(8) 0.29296(14) 0.0445(4) Uani 1 1 d . . .
H17 H 0.2921 0.2161 0.3157 0.053 Uiso 1 1 calc R . .
C18 C 0.22958(16) 0.30130(10) 0.32602(14) 0.0480(4) Uani 1 1 d . . .
H18 H 0.1764 0.3007 0.3749 0.058 Uiso 1 1 calc R . .
C19 C 0.25758(17) 0.34907(9) 0.27515(14) 0.0478(5) Uani 1 1 d . . .
H19 H 0.2278 0.3868 0.2838 0.057 Uiso 1 1 calc R . .
C20 C 0.64935(16) 0.37809(7) 0.45544(12) 0.0364(3) Uani 1 1 d . . .
H20 H 0.7058 0.3599 0.5037 0.044 Uiso 1 1 calc R . .
C21 C 0.53314(17) 0.40680(7) 0.46655(11) 0.0365(3) Uani 1 1 d . . .
H21 H 0.4976 0.4116 0.5235 0.044 Uiso 1 1 calc R . .
C22 C 0.47918(17) 0.42705(7) 0.37792(12) 0.0372(3) Uani 1 1 d . . .
H22 H 0.4003 0.4478 0.3645 0.045 Uiso 1 1 calc R . .
C23 C 0.56252(17) 0.41124(7) 0.31226(12) 0.0368(3) Uani 1 1 d . . .
H23 H 0.5499 0.4195 0.2472 0.044 Uiso 1 1 calc R . .
C24 C 0.66712(16) 0.38116(7) 0.36038(13) 0.0370(3) Uani 1 1 d . . .
H24 H 0.7380 0.3655 0.3335 0.044 Uiso 1 1 calc R . .
F101 F -0.0258(4) 0.12023(19) -0.0788(3) 0.1077(13) Uani 0.50 1 d P A 1
C101 C 0.0422(7) 0.0998(3) -0.0339(4) 0.0574(15) Uani 0.50 1 d PG A 1
C102 C 0.0967(6) 0.1167(2) 0.0551(4) 0.0421(12) Uani 0.50 1 d PG A 1
H102 H 0.0688 0.1510 0.0814 0.050 Uiso 0.50 1 calc PR A 1
C103 C 0.1922(4) 0.08343(19) 0.1056(3) 0.0504(12) Uani 0.50 1 d PG A 1
H103 H 0.2295 0.0950 0.1665 0.060 Uiso 0.50 1 calc PR A 1
C104 C 0.2331(4) 0.03321(19) 0.0672(3) 0.0537(15) Uani 0.50 1 d PG A 1
H104 H 0.2983 0.0105 0.1017 0.064 Uiso 0.50 1 calc PR A 1
C105 C 0.1785(5) 0.01627(19) -0.0218(3) 0.0661(17) Uani 0.50 1 d PG A 1
H105 H 0.2065 -0.0180 -0.0481 0.079 Uiso 0.50 1 calc PR A 1
C106 C 0.0831(6) 0.0496(2) -0.0724(3) 0.0606(14) Uani 0.50 1 d PG A 1
H106 H 0.0458 0.0380 -0.1332 0.073 Uiso 0.50 1 calc PR A 1
C201 C 0.2049(3) 0.09466(16) 0.1406(3) 0.086(2) Uani 0.50 1 d PG B 2
C202 C 0.1086(6) 0.1212(2) 0.0794(4) 0.0541(16) Uani 0.50 1 d PG B 2
H202 H 0.0694 0.1553 0.0976 0.065 Uiso 0.50 1 calc PR B 2
C203 C 0.0697(7) 0.0977(3) -0.0084(4) 0.0655(19) Uani 0.50 1 d PG B 2
H203 H 0.0039 0.1158 -0.0502 0.079 Uiso 0.50 1 calc PR B 2
C204 C 0.1271(7) 0.0477(3) -0.0350(3) 0.095(3) Uani 0.50 1 d PG B 2
H204 H 0.1005 0.0317 -0.0950 0.115 Uiso 0.50 1 calc PR B 2
C205 C 0.2234(6) 0.0212(2) 0.0262(4) 0.111(5) Uani 0.50 1 d PG B 2
H205 H 0.2626 -0.0129 0.0080 0.133 Uiso 0.50 1 calc PR B 2
C206 C 0.2623(5) 0.04469(17) 0.1140(4) 0.109(4) Uani 0.50 1 d PG B 2
H206 H 0.3281 0.0266 0.1558 0.131 Uiso 0.50 1 calc PR B 2
H12A H 0.545(2) 0.2260(10) 0.3854(16) 0.058(7) Uiso 1 1 d . . .
H12B H 0.642(2) 0.2658(10) 0.4310(17) 0.057(6) Uiso 1 1 d . . .
H12C H 0.633(2) 0.2561(9) 0.3215(15) 0.045(5) Uiso 1 1 d . . .
F201 F 0.2474(4) 0.1046(2) 0.1951(3) 0.1046(14) Uani 0.50 1 d PG B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.02154(6) 0.02535(6) 0.01923(6) 0.00259(4) 0.00083(4) 0.00632(4)
C1 0.0239(6) 0.0233(6) 0.0319(7) 0.0032(5) 0.0014(5) 0.0051(4)
C2 0.0468(9) 0.0275(7) 0.0456(9) 0.0114(6) 0.0125(7) 0.0003(6)
B2 0.0239(6) 0.0203(6) 0.0291(7) 0.0026(5) 0.0014(5) -0.0008(5)
C3 0.0515(10) 0.0284(7) 0.0572(11) -0.0156(7) -0.0018(8) -0.0032(7)
B3 0.0294(7) 0.0228(6) 0.0309(8) -0.0062(5) -0.0015(6) 0.0006(5)
C4 0.0727(14) 0.0510(11) 0.0488(11) -0.0019(9) 0.0283(10) 0.0227(10)
B4 0.0338(8) 0.0320(7) 0.0306(8) 0.0015(6) 0.0075(6) 0.0098(6)
C5 0.0212(7) 0.0522(10) 0.0844(15) 0.0150(10) 0.0119(8) 0.0047(7)
B5 0.0199(6) 0.0289(7) 0.0431(9) 0.0076(6) 0.0048(6) 0.0031(5)
C6 0.0443(9) 0.0495(10) 0.0428(10) 0.0048(8) -0.0206(8) 0.0015(8)
B6 0.0235(6) 0.0264(7) 0.0282(7) 0.0032(5) -0.0057(5) -0.0002(5)
C7 0.0208(6) 0.0363(8) 0.0614(11) 0.0006(7) 0.0002(6) -0.0048(5)
B7 0.0191(6) 0.0224(6) 0.0299(7) -0.0013(5) -0.0016(5) -0.0006(5)
C8 0.0624(12) 0.0623(12) 0.0280(8) -0.0052(8) -0.0139(8) 0.0140(10)
B8 0.0315(7) 0.0324(7) 0.0223(7) -0.0023(6) -0.0021(6) 0.0067(6)
C9 0.0520(10) 0.0494(10) 0.0532(11) 0.0231(9) 0.0255(9) 0.0114(8)
B9 0.0283(7) 0.0299(7) 0.0310(8) 0.0082(6) 0.0090(6) 0.0063(6)
C10 0.0367(8) 0.0304(7) 0.0625(12) -0.0024(7) 0.0004(8) -0.0118(6)
B10 0.0205(6) 0.0227(6) 0.0343(8) 0.0027(5) 0.0003(5) -0.0027(5)
C11 0.0486(9) 0.0323(7) 0.0283(7) -0.0037(5) 0.0106(6) 0.0025(6)
B11 0.0236(6) 0.0199(6) 0.0220(6) 0.0002(5) 0.0000(5) -0.0008(5)
C12 0.0282(7) 0.0270(6) 0.0347(8) 0.0062(5) 0.0042(6) 0.0089(5)
B12 0.0207(6) 0.0214(6) 0.0230(6) 0.0037(5) 0.0011(5) 0.0030(5)
C13 0.0359(7) 0.0435(8) 0.0264(7) 0.0045(6) 0.0070(6) 0.0050(6)
C14 0.0442(9) 0.0617(11) 0.0284(8) 0.0102(7) -0.0133(7) -0.0041(8)
C16 0.0349(8) 0.0641(11) 0.0310(8) -0.0193(8) -0.0046(6) 0.0046(7)
C17 0.0379(8) 0.0433(9) 0.0480(10) -0.0004(8) -0.0100(7) -0.0080(7)
C18 0.0211(6) 0.0810(13) 0.0410(9) -0.0098(9) 0.0005(6) -0.0004(8)
C19 0.0337(8) 0.0527(10) 0.0509(11) -0.0040(8) -0.0180(7) 0.0162(7)
C20 0.0360(7) 0.0347(7) 0.0351(8) -0.0024(6) -0.0077(6) 0.0004(6)
C21 0.0461(9) 0.0328(7) 0.0302(7) -0.0064(6) 0.0033(6) 0.0019(6)
C22 0.0439(9) 0.0256(6) 0.0410(9) 0.0011(6) 0.0009(7) 0.0072(6)
C23 0.0467(9) 0.0319(7) 0.0317(8) 0.0063(6) 0.0047(6) -0.0037(6)
C24 0.0310(7) 0.0365(8) 0.0441(9) -0.0036(6) 0.0073(6) -0.0040(6)
F101 0.091(3) 0.106(3) 0.119(3) 0.003(3) -0.012(2) 0.000(2)
C101 0.050(3) 0.051(3) 0.072(4) -0.002(3) 0.009(3) -0.007(2)
C102 0.044(2) 0.035(2) 0.046(3) -0.0008(18) 0.004(2) 0.0030(18)
C103 0.038(2) 0.066(3) 0.046(3) 0.015(2) 0.0012(18) -0.0070(19)
C104 0.046(3) 0.039(2) 0.076(4) 0.017(3) 0.008(2) 0.016(2)
C105 0.072(4) 0.047(3) 0.082(4) 0.009(3) 0.024(3) 0.005(3)
C106 0.070(4) 0.047(3) 0.066(4) -0.007(2) 0.015(3) -0.012(2)
C201 0.083(5) 0.094(5) 0.080(6) 0.021(5) 0.011(4) -0.029(4)
C202 0.051(3) 0.047(3) 0.069(4) -0.001(3) 0.028(3) 0.002(2)
C203 0.055(4) 0.068(4) 0.076(5) 0.027(4) 0.015(3) -0.008(3)
C204 0.125(8) 0.068(5) 0.107(7) -0.024(5) 0.065(6) -0.034(5)
C205 0.114(8) 0.035(3) 0.203(13) -0.008(5) 0.091(8) 0.011(4)
C206 0.056(4) 0.070(4) 0.206(12) 0.069(6) 0.039(5) 0.015(3)
F201 0.084(3) 0.137(4) 0.086(3) 0.016(3) -0.014(2) -0.015(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C13 2.2612(15) . ?
Zr1 H12B 2.34(2) . ?
Zr1 H12A 2.38(2) . ?
Zr1 H12C 2.45(2) . ?
Zr1 C19 2.4668(15) . ?
Zr1 C14 2.4727(16) . ?
Zr1 C22 2.4831(16) . ?
Zr1 C23 2.4877(16) . ?
Zr1 C18 2.5008(16) . ?
Zr1 C16 2.5031(16) . ?
Zr1 C17 2.5137(17) . ?
Zr1 C24 2.5159(16) . ?
C1 B4 1.703(2) . ?
C1 B3 1.704(2) . ?
C1 B2 1.706(2) . ?
C1 B6 1.708(2) . ?
C1 B5 1.710(2) . ?
C2 B2 1.592(2) . ?
B2 B11 1.776(2) . ?
B2 B7 1.779(2) . ?
B2 B6 1.784(2) . ?
B2 B3 1.785(2) . ?
C3 B3 1.597(2) . ?
B3 B7 1.774(2) . ?
B3 B8 1.780(2) . ?
B3 B4 1.793(3) . ?
C4 B4 1.588(2) . ?
B4 B8 1.776(2) . ?
B4 B9 1.779(2) . ?
B4 B5 1.794(3) . ?
C5 B5 1.591(2) . ?
B5 B9 1.779(2) . ?
B5 B10 1.778(2) . ?
B5 B6 1.789(2) . ?
C6 B6 1.594(2) . ?
B6 B11 1.773(2) . ?
B6 B10 1.778(2) . ?
C7 B7 1.602(2) . ?
B7 B12 1.781(2) . ?
B7 B11 1.795(2) . ?
B7 B8 1.796(2) . ?
C8 B8 1.605(2) . ?
B8 B12 1.769(2) . ?
B8 B9 1.801(2) . ?
C9 B9 1.600(2) . ?
B9 B12 1.773(2) . ?
B9 B10 1.798(2) . ?
C10 B10 1.598(2) . ?
B10 B12 1.779(2) . ?
B10 B11 1.797(2) . ?
C11 B11 1.604(2) . ?
B11 B12 1.779(2) . ?
C12 B12 1.6235(19) . ?
C14 C19 1.391(3) . ?
C14 C16 1.391(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.389(3) . ?
C20 C24 1.408(2) . ?
C20 C21 1.410(2) . ?
C21 C22 1.408(2) . ?
C22 C23 1.413(2) . ?
C23 C24 1.400(2) . ?
F101 C101 1.013(5) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C201 F201 0.8800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 F201 1.8456 . ?

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
C13 Zr1 H12B 79.6(6) . . ?
C13 Zr1 H12A 79.3(6) . . ?
H12B Zr1 H12A 36.1(7) . . ?
C13 Zr1 H12C 112.8(5) . . ?
H12B Zr1 H12C 38.5(7) . . ?
H12A Zr1 H12C 37.4(7) . . ?
C13 Zr1 C19 100.33(7) . . ?
H12B Zr1 C19 161.1(6) . . ?
H12A Zr1 C19 125.1(6) . . ?
H12C Zr1 C19 129.3(5) . . ?
C13 Zr1 C14 129.47(7) . . ?
H12B Zr1 C14 136.9(6) . . ?
H12A Zr1 C14 110.2(6) . . ?
H12C Zr1 C14 98.8(5) . . ?
C19 Zr1 C14 32.71(7) . . ?
C13 Zr1 C22 100.29(6) . . ?
H12B Zr1 C22 119.6(6) . . ?
H12A Zr1 C22 155.7(6) . . ?
H12C Zr1 C22 127.6(5) . . ?
C19 Zr1 C22 79.10(6) . . ?
C14 Zr1 C22 89.07(6) . . ?
C13 Zr1 C23 129.93(6) . . ?
H12B Zr1 C23 105.9(6) . . ?
H12A Zr1 C23 133.4(6) . . ?
H12C Zr1 C23 97.2(5) . . ?
C19 Zr1 C23 88.74(7) . . ?
C14 Zr1 C23 80.27(6) . . ?
C22 Zr1 C23 33.03(6) . . ?
C13 Zr1 C18 75.81(6) . . ?
H12B Zr1 C18 132.8(6) . . ?
H12A Zr1 C18 99.3(6) . . ?
H12C Zr1 C18 122.3(5) . . ?
C19 Zr1 C18 32.46(7) . . ?
C14 Zr1 C18 53.84(7) . . ?
C22 Zr1 C18 104.11(7) . . ?
C23 Zr1 C18 120.83(7) . . ?
C13 Zr1 C16 119.19(7) . . ?
H12B Zr1 C16 109.3(6) . . ?
H12A Zr1 C16 78.1(6) . . ?
H12C Zr1 C16 76.2(5) . . ?
C19 Zr1 C16 53.98(6) . . ?
C14 Zr1 C16 32.47(6) . . ?
C22 Zr1 C16 121.36(6) . . ?
C23 Zr1 C16 105.96(6) . . ?
C18 Zr1 C16 53.77(6) . . ?
C13 Zr1 C17 86.63(7) . . ?
H12B Zr1 C17 107.3(6) . . ?
H12A Zr1 C17 71.3(6) . . ?
H12C Zr1 C17 89.8(5) . . ?
C19 Zr1 C17 54.01(6) . . ?
C14 Zr1 C17 54.00(7) . . ?
C22 Zr1 C17 133.01(6) . . ?
C23 Zr1 C17 134.26(6) . . ?
C18 Zr1 C17 32.47(7) . . ?
C16 Zr1 C17 32.61(7) . . ?
C13 Zr1 C24 119.67(6) . . ?
H12B Zr1 C24 73.6(6) . . ?
H12A Zr1 C24 104.7(6) . . ?
H12C Zr1 C24 74.1(5) . . ?
C19 Zr1 C24 121.04(7) . . ?
C14 Zr1 C24 106.02(6) . . ?
C22 Zr1 C24 54.07(6) . . ?
C23 Zr1 C24 32.50(6) . . ?
C18 Zr1 C24 153.32(7) . . ?
C16 Zr1 C24 120.47(6) . . ?
C17 Zr1 C24 152.77(6) . . ?
B4 C1 B3 63.52(10) . . ?
B4 C1 B2 116.17(11) . . ?
B3 C1 B2 63.12(9) . . ?
B4 C1 B6 116.02(11) . . ?
B3 C1 B6 115.78(10) . . ?
B2 C1 B6 63.01(9) . . ?
B4 C1 B5 63.44(10) . . ?
B3 C1 B5 116.42(11) . . ?
B2 C1 B5 115.98(11) . . ?
B6 C1 B5 63.14(10) . . ?
C2 B2 C1 121.17(12) . . ?
C2 B2 B11 125.60(13) . . ?
C1 B2 B11 103.88(10) . . ?
C2 B2 B7 126.08(12) . . ?
C1 B2 B7 103.84(11) . . ?
B11 B2 B7 60.67(8) . . ?
C2 B2 B6 119.46(12) . . ?
C1 B2 B6 58.54(9) . . ?
B11 B2 B6 59.73(8) . . ?
B7 B2 B6 108.33(10) . . ?
C2 B2 B3 120.31(12) . . ?
C1 B2 B3 58.39(9) . . ?
B11 B2 B3 108.23(10) . . ?
B7 B2 B3 59.71(9) . . ?
B6 B2 B3 108.15(11) . . ?
C3 B3 C1 121.39(13) . . ?
C3 B3 B7 125.56(13) . . ?
C1 B3 B7 104.12(10) . . ?
C3 B3 B8 125.66(13) . . ?
C1 B3 B8 103.69(11) . . ?
B7 B3 B8 60.72(9) . . ?
C3 B3 B2 120.04(14) . . ?
C1 B3 B2 58.49(8) . . ?
B7 B3 B2 59.97(9) . . ?
B8 B3 B2 108.35(10) . . ?
C3 B3 B4 119.99(14) . . ?
C1 B3 B4 58.22(9) . . ?
B7 B3 B4 108.31(11) . . ?
B8 B3 B4 59.62(9) . . ?
B2 B3 B4 107.95(11) . . ?
C4 B4 C1 120.94(13) . . ?
C4 B4 B8 125.58(15) . . ?
C1 B4 B8 103.86(11) . . ?
C4 B4 B9 126.23(15) . . ?
C1 B4 B9 103.98(12) . . ?
B8 B4 B9 60.87(9) . . ?
C4 B4 B3 119.29(15) . . ?
C1 B4 B3 58.26(9) . . ?
B8 B4 B3 59.82(9) . . ?
B9 B4 B3 108.48(11) . . ?
C4 B4 B5 120.43(15) . . ?
C1 B4 B5 58.46(9) . . ?
B8 B4 B5 108.32(11) . . ?
B9 B4 B5 59.70(9) . . ?
B3 B4 B5 107.95(12) . . ?
C5 B5 C1 121.52(13) . . ?
C5 B5 B9 125.86(14) . . ?
C1 B5 B9 103.72(11) . . ?
C5 B5 B10 125.31(14) . . ?
C1 B5 B10 103.91(11) . . ?
B9 B5 B10 60.73(9) . . ?
C5 B5 B6 119.78(15) . . ?
C1 B5 B6 58.37(9) . . ?
B9 B5 B6 108.22(11) . . ?
B10 B5 B6 59.79(9) . . ?
C5 B5 B4 120.59(15) . . ?
C1 B5 B4 58.10(9) . . ?
B9 B5 B4 59.73(10) . . ?
B10 B5 B4 108.20(11) . . ?
B6 B5 B4 107.65(11) . . ?
C6 B6 C1 121.73(13) . . ?
C6 B6 B11 125.28(14) . . ?
C1 B6 B11 103.96(10) . . ?
C6 B6 B10 125.21(13) . . ?
C1 B6 B10 104.01(11) . . ?
B11 B6 B10 60.82(8) . . ?
C6 B6 B2 119.88(13) . . ?
C1 B6 B2 58.45(8) . . ?
B11 B6 B2 59.93(8) . . ?
B10 B6 B2 108.69(10) . . ?
C6 B6 B5 120.01(13) . . ?
C1 B6 B5 58.49(9) . . ?
B11 B6 B5 108.46(10) . . ?
B10 B6 B5 59.79(9) . . ?
B2 B6 B5 108.31(11) . . ?
C7 B7 B3 122.41(12) . . ?
C7 B7 B2 121.85(13) . . ?
B3 B7 B2 60.31(9) . . ?
C7 B7 B12 122.72(12) . . ?
B3 B7 B12 106.59(11) . . ?
B2 B7 B12 106.64(10) . . ?
C7 B7 B11 121.24(13) . . ?
B3 B7 B11 107.87(10) . . ?
B2 B7 B11 59.61(8) . . ?
B12 B7 B11 59.65(8) . . ?
C7 B7 B8 122.27(13) . . ?
B3 B7 B8 59.81(9) . . ?
B2 B7 B8 107.90(10) . . ?
B12 B7 B8 59.25(9) . . ?
B11 B7 B8 107.73(10) . . ?
C8 B8 B12 123.40(13) . . ?
C8 B8 B4 121.07(14) . . ?
B12 B8 B4 106.78(11) . . ?
C8 B8 B3 121.58(14) . . ?
B12 B8 B3 106.87(11) . . ?
B4 B8 B3 60.56(9) . . ?
C8 B8 B7 122.21(14) . . ?
B12 B8 B7 59.95(8) . . ?
B4 B8 B7 108.06(11) . . ?
B3 B8 B7 59.47(9) . . ?
C8 B8 B9 121.47(15) . . ?
B12 B8 B9 59.57(9) . . ?
B4 B8 B9 59.65(9) . . ?
B3 B8 B9 108.10(11) . . ?
B7 B8 B9 108.23(11) . . ?
C9 B9 B12 123.77(12) . . ?
C9 B9 B5 121.11(13) . . ?
B12 B9 B5 106.77(11) . . ?
C9 B9 B4 121.34(14) . . ?
B12 B9 B4 106.45(11) . . ?
B5 B9 B4 60.58(10) . . ?
C9 B9 B10 121.91(14) . . ?
B12 B9 B10 59.74(9) . . ?
B5 B9 B10 59.62(9) . . ?
B4 B9 B10 107.99(11) . . ?
C9 B9 B8 122.25(14) . . ?
B12 B9 B8 59.30(9) . . ?
B5 B9 B8 107.92(11) . . ?
B4 B9 B8 59.49(9) . . ?
B10 B9 B8 107.80(11) . . ?
C10 B10 B6 121.72(13) . . ?
C10 B10 B5 121.64(12) . . ?
B6 B10 B5 60.41(9) . . ?
C10 B10 B12 123.35(12) . . ?
B6 B10 B12 106.50(10) . . ?
B5 B10 B12 106.57(11) . . ?
C10 B10 B11 121.88(13) . . ?
B6 B10 B11 59.44(8) . . ?
B5 B10 B11 107.86(10) . . ?
B12 B10 B11 59.66(8) . . ?
C10 B10 B9 121.94(13) . . ?
B6 B10 B9 107.86(11) . . ?
B5 B10 B9 59.66(9) . . ?
B12 B10 B9 59.45(9) . . ?
B11 B10 B9 107.89(10) . . ?
C11 B11 B6 121.65(12) . . ?
C11 B11 B2 121.31(11) . . ?
B6 B11 B2 60.34(8) . . ?
C11 B11 B12 123.34(11) . . ?
B6 B11 B12 106.72(10) . . ?
B2 B11 B12 106.84(10) . . ?
C11 B11 B7 121.49(12) . . ?
B6 B11 B7 108.07(10) . . ?
B2 B11 B7 59.72(8) . . ?
B12 B11 B7 59.78(8) . . ?
C11 B11 B10 121.91(11) . . ?
B6 B11 B10 59.74(8) . . ?
B2 B11 B10 108.16(10) . . ?
B12 B11 B10 59.65(8) . . ?
B7 B11 B10 108.34(11) . . ?
B12 C12 Zr1 172.25(11) . . ?
C12 B12 B8 122.15(12) . . ?
C12 B12 B9 123.13(11) . . ?
B8 B12 B9 61.13(10) . . ?
C12 B12 B11 118.09(11) . . ?
B8 B12 B11 109.71(10) . . ?
B9 B12 B11 109.82(10) . . ?
C12 B12 B10 120.51(11) . . ?
B8 B12 B10 110.13(10) . . ?
B9 B12 B10 60.82(9) . . ?
B11 B12 B10 60.69(8) . . ?
C12 B12 B7 118.90(11) . . ?
B8 B12 B7 60.80(9) . . ?
B9 B12 B7 110.16(10) . . ?
B11 B12 B7 60.57(8) . . ?
B10 B12 B7 109.82(10) . . ?
C19 C14 C16 108.33(18) . . ?
C19 C14 Zr1 73.41(10) . . ?
C16 C14 Zr1 74.96(9) . . ?
C14 C16 C17 107.90(17) . . ?
C14 C16 Zr1 72.57(9) . . ?
C17 C16 Zr1 74.11(9) . . ?
C18 C17 C16 107.24(18) . . ?
C18 C17 Zr1 73.26(10) . . ?
C16 C17 Zr1 73.28(10) . . ?
C19 C18 C17 108.29(17) . . ?
C19 C18 Zr1 72.42(10) . . ?
C17 C18 Zr1 74.27(9) . . ?
C18 C19 C14 108.22(17) . . ?
C18 C19 Zr1 75.12(9) . . ?
C14 C19 Zr1 73.88(9) . . ?
C24 C20 C21 108.05(14) . . ?
C24 C20 Zr1 73.19(9) . . ?
C21 C20 Zr1 73.35(9) . . ?
C22 C21 C20 107.63(15) . . ?
C22 C21 Zr1 72.21(9) . . ?
C20 C21 Zr1 74.25(9) . . ?
C21 C22 C23 108.23(14) . . ?
C21 C22 Zr1 75.12(9) . . ?
C23 C22 Zr1 73.67(9) . . ?
C24 C23 C22 107.73(15) . . ?
C24 C23 Zr1 74.86(9) . . ?
C22 C23 Zr1 73.30(9) . . ?
C23 C24 C20 108.36(15) . . ?
C23 C24 Zr1 72.65(9) . . ?
C20 C24 Zr1 74.43(9) . . ?
F101 C101 C102 128.3(5) . . ?
F101 C101 C106 111.7(5) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C101 120.0 . . ?
F201 C201 C202 133.0 . . ?
F201 C201 C206 106.6 . . ?
C202 C201 C206 120.0 . . ?
C201 C202 C203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 F201 147.0 . . ?
C201 C206 F201 27.2 . . ?
C201 F201 C206 46.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        32.96
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.061