#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011039
loop_
_publ_author_name
'Sassmannshausen, Jörg'
'Rust, Jörg'
'Goddard, Richard'
_publ_section_title
;
 Tribenzyl{η⁵-[2-(p-tolyl)prop-2-yl]cyclopentadienyl}zirconium
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e236
_journal_page_last               e237
_journal_paper_doi               10.1107/S0108270100006089
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zr (C7 H7)3 (C15 H17)]'
_chemical_formula_moiety         'C36 H38 Zr'
_chemical_formula_sum            'C36 H38 Zr'
_chemical_formula_weight         561.88
_chemical_name_systematic
;
(η⁵-(2-(p-tolyl)prop-2-yl)cyclopentadienyl)-tribenzylzirconium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0892(18)
_cell_length_b                   11.0572(8)
_cell_length_c                   22.0033(15)
_cell_measurement_reflns_used    14107
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.86
_cell_volume                     5683.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'CCD ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .128
_diffrn_reflns_av_sigmaI/netI    .0955
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49130
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        .0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .409
_exptl_absorpt_correction_T_max  .956
_exptl_absorpt_correction_T_min  .844
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .11
_refine_diff_density_max         .77
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0403P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                9028
_reflns_number_total             13434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0288.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011039
_cod_database_fobs_code          2011039
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 .00458(9) .8090(2) .40595(12) .0180(5) Uani d . 1 . . C
C1' -.47419(9) .7212(2) .41298(13) .0206(6) Uani d . 1 . . C
C2 .00522(9) .8255(2) .34239(13) .0189(5) Uani d . 1 . . C
H2 -.0238 .8030 .3037 .023 Uiso calc R 1 . . H
C2' -.48298(10) .7037(2) .34595(13) .0225(6) Uani d . 1 . . C
H2' -.5154 .7264 .3107 .027 Uiso calc R 1 . . H
C3 .05691(10) .8813(2) .34729(13) .0223(6) Uani d . 1 . . C
H3 .0675 .9038 .3126 .027 Uiso calc R 1 . . H
C3' -.43415(10) .6461(2) .34201(14) .0236(6) Uani d . 1 . . C
H3' -.4292 .6223 .3039 .028 Uiso calc R 1 . . H
C4 .08977(10) .8970(2) .41395(13) .0246(6) Uani d . 1 . . C
H4 .1262 .9305 .4312 .029 Uiso calc R 1 . . H
C4' -.39428(10) .6309(2) .40586(14) .0263(6) Uani d . 1 . . C
H4' -.3580 .5968 .4173 .032 Uiso calc R 1 . . H
C5 .05748(10) .8530(2) .44995(13) .0220(6) Uani d . 1 . . C
H5 .0691 .8529 .4952 .026 Uiso calc R 1 . . H
C5' -.41889(10) .6764(2) .44960(13) .0233(6) Uani d . 1 . . C
H5' -.4017 .6769 .4949 .028 Uiso calc R 1 . . H
C6 -.04800(10) .7679(2) .42002(13) .0221(6) Uani d . 1 . . C
C6' -.52008(10) .7671(2) .43763(13) .0217(6) Uani d . 1 . . C
C7 -.03706(11) .7730(3) .49349(13) .0278(6) Uani d . 1 . . C
H7A -.0067 .7182 .5165 .042 Uiso calc R 1 . . H
H7B -.0713 .7503 .5006 .042 Uiso calc R 1 . . H
H7C -.0264 .8538 .5093 .042 Uiso calc R 1 . . H
C7' -.49796(10) .7676(3) .51239(12) .0279(6) Uani d . 1 . . C
H7'1 -.4843 .6884 .5285 .042 Uiso calc R 1 . . H
H7'2 -.5285 .7900 .5267 .042 Uiso calc R 1 . . H
H7'3 -.4672 .8248 .5288 .042 Uiso calc R 1 . . H
C8 -.06484(10) .6398(2) .39465(13) .0260(6) Uani d . 1 . . C
H8A -.0732 .6378 .3485 .039 Uiso calc R 1 . . H
H8B -.0981 .6153 .4033 .039 Uiso calc R 1 . . H
H8C -.0338 .5855 .4162 .039 Uiso calc R 1 . . H
C8' -.53848(10) .8946(2) .41174(14) .0274(6) Uani d . 1 . . C
H8'1 -.5056 .9468 .4248 .041 Uiso calc R 1 . . H
H8'2 -.5659 .9246 .4292 .041 Uiso calc R 1 . . H
H8'3 -.5555 .8926 .3650 .041 Uiso calc R 1 . . H
C9 -.09636(10) .8592(2) .38606(12) .0215(6) Uani d . 1 . . C
C9' -.57162(10) .6779(2) .41393(13) .0225(6) Uani d . 1 . . C
C10 -.15310(10) .8242(3) .35481(14) .0283(6) Uani d . 1 . . C
H10 -.1626 .7427 .3529 .034 Uiso calc R 1 . . H
C10' -.62687(10) .7165(3) .40445(14) .0316(7) Uani d . 1 . . C
H10' -.6335 .7974 .4109 .038 Uiso calc R 1 . . H
C11 -.19577(10) .9087(3) .32641(14) .0301(7) Uani d . 1 . . C
H11 -.2333 .8824 .3058 .036 Uiso calc R 1 . . H
C11' -.67235(11) .6351(3) .38547(15) .0351(7) Uani d . 1 . . C
H11' -.7090 .6631 .3790 .042 Uiso calc R 1 . . H
C12 -.18390(10) 1.0315(3) .32788(13) .0270(6) Uani d . 1 . . C
C12' -.66458(10) .5141(3) .37597(13) .0285(6) Uani d . 1 . . C
C13 -.12721(10) 1.0666(2) .35971(13) .0249(6) Uani d . 1 . . C
H13 -.1178 1.1482 .3622 .030 Uiso calc R 1 . . H
C13' -.60917(10) .4756(3) .38682(13) .0273(6) Uani d . 1 . . C
H13' -.6024 .3943 .3814 .033 Uiso calc R 1 . . H
C14 -.08450(10) .9819(2) .38779(12) .0243(6) Uani d . 1 . . C
H14 -.0470 1.0081 .4083 .029 Uiso calc R 1 . . H
C14' -.56355(10) .5564(2) .40560(13) .0251(6) Uani d . 1 . . C
H14' -.5269 .5281 .4127 .030 Uiso calc R 1 . . H
C15 -.23065(11) 1.1220(3) .29601(15) .0370(7) Uani d . 1 . . C
H15A -.2193 1.1999 .3158 .056 Uiso calc R 1 . . H
H15B -.2652 1.0968 .3016 .056 Uiso calc R 1 . . H
H15C -.2372 1.1270 .2503 .056 Uiso calc R 1 . . H
C15' -.71388(11) .4248(3) .35314(15) .0396(8) Uani d . 1 . . C
H15D -.7154 .3801 .3899 .059 Uiso calc R 1 . . H
H15E -.7083 .3700 .3222 .059 Uiso calc R 1 . . H
H15F -.7492 .4679 .3329 .059 Uiso calc R 1 . . H
C16 .16926(10) .7075(3) .37806(14) .0236(6) Uani d . 1 . . C
C16' -.46204(11) .9524(3) .29623(14) .0255(6) Uani d . 1 . . C
C17 .17362(9) .8054(2) .33404(13) .0216(6) Uani d . 1 . . C
C17' -.43788(9) 1.0762(2) .30560(12) .0225(6) Uani d . 1 . . C
C18 .14364(10) .7996(3) .26632(13) .0284(6) Uani d . 1 . . C
H18 .1224 .7308 .2484 .034 Uiso calc R 1 . . H
C18' -.45638(10) 1.1635(2) .33950(13) .0262(6) Uani d . 1 . . C
H18' -.4846 1.1431 .3558 .031 Uiso calc R 1 . . H
C19 .14501(11) .8942(3) .22551(14) .0321(7) Uani d . 1 . . C
H19 .1243 .8887 .1809 .039 Uiso calc R 1 . . H
C19' -.43385(11) 1.2798(3) .34944(14) .0309(7) Uani d . 1 . . C
H19' -.4467 1.3357 .3726 .037 Uiso calc R 1 . . H
C20 .17688(11) .9965(3) .25055(14) .0332(7) Uani d . 1 . . C
H20 .1778 1.0602 .2233 .040 Uiso calc R 1 . . H
C20' -.39220(10) 1.3127(2) .32492(14) .0290(7) Uani d . 1 . . C
H20' -.3772 1.3907 .3311 .035 Uiso calc R 1 . . H
C21 .20784(10) 1.0026(2) .31762(15) .0311(7) Uani d . 1 . . C
H21 .2299 1.0707 .3351 .037 Uiso calc R 1 . . H
C21' -.37328(10) 1.2280(2) .29120(13) .0275(6) Uani d . 1 . . C
H21' -.3453 1.2491 .2747 .033 Uiso calc R 1 . . H
C22 .20609(10) .9090(2) .35808(13) .0246(6) Uani d . 1 . . C
H22 .2271 .9150 .4026 .029 Uiso calc R 1 . . H
C22' -.39563(10) 1.1119(2) .28172(13) .0243(6) Uani d . 1 . . C
H22' -.3822 1.0563 .2589 .029 Uiso calc R 1 . . H
C23 .03338(11) .5757(3) .30084(14) .0249(6) Uani d . 1 . . C
C23' -.38497(11) .9626(3) .47763(14) .0255(6) Uani d . 1 . . C
C24 .05762(10) .4522(2) .31210(12) .0214(6) Uani d . 1 . . C
C24' -.32456(10) .9563(2) .48570(12) .0233(6) Uani d . 1 . . C
C25 .10615(9) .4200(2) .29851(12) .0228(6) Uani d . 1 . . C
H25 .1234 .4776 .2809 .027 Uiso calc R 1 . . H
C25' -.30070(10) 1.0363(2) .45273(13) .0248(6) Uani d . 1 . . C
H25' -.3221 1.1019 .4302 .030 Uiso calc R 1 . . H
C26 .12923(10) .3043(2) .31068(13) .0258(6) Uani d . 1 . . C
H26 .1615 .2856 .3012 .031 Uiso calc R 1 . . H
C26' -.24605(10) 1.0187(3) .45347(14) .0312(7) Uani d . 1 . . C
H26' -.2311 1.0728 .4314 .037 Uiso calc R 1 . . H
C27 .10458(10) .2170(2) .33669(13) .0270(6) Uani d . 1 . . C
H27 .1201 .1397 .3451 .032 Uiso calc R 1 . . H
C27' -.21318(11) .9227(3) .48619(15) .0362(8) Uani d . 1 . . C
H27' -.1767 .9110 .4857 .043 Uiso calc R 1 . . H
C28 .05614(11) .2462(2) .35018(13) .0282(6) Uani d . 1 . . C
H28 .0388 .1877 .3671 .034 Uiso calc R 1 . . H
C28' -.23511(11) .8439(3) .51985(15) .0385(8) Uani d . 1 . . C
H28' -.2127 .7804 .5434 .046 Uiso calc R 1 . . H
C29 .03377(10) .3613(2) .33864(13) .0243(6) Uani d . 1 . . C
H29 .0018 .3794 .3488 .029 Uiso calc R 1 . . H
C29' -.28983(11) .8588(2) .51880(14) .0305(7) Uani d . 1 . . C
H29' -.3043 .8031 .5405 .037 Uiso calc R 1 . . H
C30 .08257(11) .5656(3) .48134(14) .0258(6) Uani d . 1 . . C
C30' -.32755(11) .8171(3) .34800(15) .0256(6) Uani d . 1 . . C
C31 .14472(10) .5626(2) .50287(13) .0239(6) Uani d . 1 . . C
C31' -.32877(9) .7179(2) .30227(13) .0218(6) Uani d . 1 . . C
C32 .17936(11) .6512(2) .54461(13) .0279(6) Uani d . 1 . . C
H32 .1624 .7071 .5635 .033 Uiso calc R 1 . . H
C32' -.36419(11) .7221(3) .23607(13) .0295(7) Uani d . 1 . . C
H32' -.3867 .7901 .2198 .035 Uiso calc R 1 . . H
C33 .23750(11) .6583(2) .55854(14) .0323(7) Uani d . 1 . . C
H33 .2593 .7163 .5876 .039 Uiso calc R 1 . . H
C33' -.36616(11) .6267(3) .19453(14) .0355(7) Uani d . 1 . . C
H33' -.3901 .6316 .1509 .043 Uiso calc R 1 . . H
C34 .26347(11) .5784(3) .52889(14) .0338(7) Uani d . 1 . . C
H34 .3024 .5845 .5368 .041 Uiso calc R 1 . . H
C34' -.33338(11) .5246(3) .21670(15) .0361(7) Uani d . 1 . . C
H34' -.3352 .4606 .1886 .043 Uiso calc R 1 . . H
C35 .23102(11) .4903(3) .48790(14) .0333(7) Uani d . 1 . . C
H35 .2485 .4357 .4689 .040 Uiso calc R 1 . . H
C35' -.29761(11) .5193(3) .28187(15) .0320(7) Uani d . 1 . . C
H35' -.2748 .4514 .2975 .038 Uiso calc R 1 . . H
C36 .17261(11) .4816(2) .47443(13) .0283(6) Uani d . 1 . . C
H36 .1515 .4215 .4463 .034 Uiso calc R 1 . . H
C36' -.29547(10) .6140(2) .32376(14) .0252(6) Uani d . 1 . . C
H36' -.2713 .6084 .3673 .030 Uiso calc R 1 . . H
H16A .1736(12) .632(3) .3658(15) .046(10) Uiso d . 1 . . H
H16B .2009(9) .710(2) .4229(12) .015(6) Uiso d . 1 . . H
H16C -.4604(11) .912(3) .2610(14) .036(9) Uiso d . 1 . . H
H16D -.4997(12) .951(2) .2964(13) .040(8) Uiso d . 1 . . H
H23A -.0038(11) .572(2) .2941(12) .022(7) Uiso d . 1 . . H
H23B .0407(10) .618(2) .2683(13) .022(7) Uiso d . 1 . . H
H23C -.4001(10) 1.037(3) .4652(13) .028(8) Uiso d . 1 . . H
H23D -.3949(11) .921(3) .5110(14) .036(8) Uiso d . 1 . . H
H30A .0650(10) .492(2) .4639(13) .029(7) Uiso d . 1 . . H
H30B .0674(9) .605(2) .5091(11) .009(6) Uiso d . 1 . . H
H30C -.2902(11) .820(2) .3863(13) .032(8) Uiso d . 1 . . H
H30D -.3292(11) .889(3) .3277(13) .031(8) Uiso d . 1 . . H
Zr1 .084476(9) .67666(2) .393830(12) .01870(7) Uani d . 1 . . Zr
Zr1' -.401236(9) .85037(2) .384167(12) .01936(7) Uani d . 1 . . Zr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 .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_publ_flag
C5 C1 C2 106.6(2) n
C5 C1 C6 128.8(2) n
C2 C1 C6 124.0(2) n
C5 C1 Zr1 72.19(13) n
C2 C1 Zr1 71.38(13) n
C6 C1 Zr1 127.85(16) n
C5' C1' C2' 106.9(2) n
C5' C1' C6' 128.6(2) n
C2' C1' C6' 124.2(2) n
C5' C1' Zr1' 72.38(14) n
C2' C1' Zr1' 71.08(13) n
C6' C1' Zr1' 126.79(17) n
C3 C2 C1 108.9(2) n
C3 C2 Zr1 72.29(13) n
C1 C2 Zr1 76.29(13) n
C3 C2 H2 125.6 n
C1 C2 H2 125.6 n
Zr1 C2 H2 117.7 n
C3' C2' C1' 108.4(2) n
C3' C2' Zr1' 71.97(13) n
C1' C2' Zr1' 76.45(14) n
C3' C2' H2' 125.8 n
C1' C2' H2' 125.8 n
Zr1' C2' H2' 117.7 n
C2 C3 C4 107.9(2) n
C2 C3 Zr1 75.00(14) n
C4 C3 Zr1 73.31(15) n
C2 C3 H3 126.0 n
C4 C3 H3 126.0 n
Zr1 C3 H3 117.6 n
C4' C3' C2' 108.0(2) n
C4' C3' Zr1' 73.46(15) n
C2' C3' Zr1' 75.07(14) n
C4' C3' H3' 126.0 n
C2' C3' H3' 126.0 n
Zr1' C3' H3' 117.5 n
C3 C4 C5 107.7(2) n
C3 C4 Zr1 73.64(15) n
C5 C4 Zr1 75.87(15) n
C3 C4 H4 126.1 n
C5 C4 H4 126.1 n
Zr1 C4 H4 116.5 n
C3' C4' C5' 108.0(2) n
C3' C4' Zr1' 73.42(15) n
C5' C4' Zr1' 76.31(15) n
C3' C4' H4' 126.0 n
C5' C4' H4' 126.0 n
Zr1' C4' H4' 116.4 n
C4 C5 C1 108.8(2) n
C4 C5 Zr1 71.39(14) n
C1 C5 Zr1 75.66(14) n
C4 C5 H5 125.6 n
C1 C5 H5 125.6 n
Zr1 C5 H5 119.1 n
C4' C5' C1' 108.6(2) n
C4' C5' Zr1' 70.94(15) n
C1' C5' Zr1' 75.48(15) n
C4' C5' H5' 125.7 n
C1' C5' H5' 125.7 n
Zr1' C5' H5' 119.6 n
C8 C6 C1 110.3(2) n
C8 C6 C7 109.8(2) n
C1 C6 C7 111.4(2) n
C8 C6 C9 111.5(2) n
C1 C6 C9 106.9(2) n
C7 C6 C9 107.0(2) n
C1' C6' C8' 109.8(2) n
C1' C6' C7' 110.98(19) n
C8' C6' C7' 109.8(2) n
C1' C6' C9' 108.2(2) n
C8' C6' C9' 111.01(19) n
C7' C6' C9' 107.1(2) n
C6 C7 H7A 109.5 n
C6 C7 H7B 109.5 n
H7A C7 H7B 109.5 n
C6 C7 H7C 109.5 n
H7A C7 H7C 109.5 n
H7B C7 H7C 109.5 n
C6' C7' H7'1 109.5 n
C6' C7' H7'2 109.5 n
H7'1 C7' H7'2 109.5 n
C6' C7' H7'3 109.5 n
H7'1 C7' H7'3 109.5 n
H7'2 C7' H7'3 109.5 n
C6 C8 H8A 109.5 n
C6 C8 H8B 109.5 n
H8A C8 H8B 109.5 n
C6 C8 H8C 109.5 n
H8A C8 H8C 109.5 n
H8B C8 H8C 109.5 n
C6' C8' H8'1 109.5 n
C6' C8' H8'2 109.5 n
H8'1 C8' H8'2 109.5 n
C6' C8' H8'3 109.5 n
H8'1 C8' H8'3 109.5 n
H8'2 C8' H8'3 109.5 n
C14 C9 C10 117.1(2) n
C14 C9 C6 120.2(2) n
C10 C9 C6 122.6(2) n
C14' C9' C10' 117.7(2) n
C14' C9' C6' 121.1(2) n
C10' C9' C6' 121.1(2) n
C11 C10 C9 121.2(3) n
C11 C10 H10 119.4 n
C9 C10 H10 119.4 n
C9' C10' C11' 120.6(3) n
C9' C10' H10' 119.7 n
C11' C10' H10' 119.7 n
C10 C11 C12 121.6(2) n
C10 C11 H11 119.2 n
C12 C11 H11 119.2 n
C12' C11' C10' 121.8(2) n
C12' C11' H11' 119.1 n
C10' C11' H11' 119.1 n
C11 C12 C13 117.1(2) n
C11 C12 C15 121.0(2) n
C13 C12 C15 121.9(3) n
C11' C12' C13' 117.4(2) n
C11' C12' C15' 122.6(2) n
C13' C12' C15' 120.1(3) n
C14 C13 C12 121.2(3) n
C14 C13 H13 119.4 n
C12 C13 H13 119.4 n
C12' C13' C14' 121.1(3) n
C12' C13' H13' 119.4 n
C14' C13' H13' 119.4 n
C9 C14 C13 121.7(2) n
C9 C14 H14 119.2 n
C13 C14 H14 119.2 n
C9' C14' C13' 121.3(2) n
C9' C14' H14' 119.3 n
C13' C14' H14' 119.3 n
C12 C15 H15A 109.5 n
C12 C15 H15B 109.5 n
H15A C15 H15B 109.5 n
C12 C15 H15C 109.5 n
H15A C15 H15C 109.5 n
H15B C15 H15C 109.5 n
C12' C15' H15D 109.5 n
C12' C15' H15E 109.5 n
H15D C15' H15E 109.5 n
C12' C15' H15F 109.5 n
H15D C15' H15F 109.5 n
H15E C15' H15F 109.5 n
C17 C16 Zr1 119.93(16) y
C17 C16 H16A 116(2) n
Zr1 C16 H16A 97.3(18) n
C17 C16 H16B 113.3(13) n
Zr1 C16 H16B 107.1(13) n
H16A C16 H16B 100(2) n
C17' C16' Zr1' 103.08(16) y
C17' C16' H16C 115.3(18) n
Zr1' C16' H16C 105.0(18) n
C17' C16' H16D 112.1(17) n
Zr1' C16' H16D 110.3(17) n
H16C C16' H16D 110(2) n
C22 C17 C18 116.9(3) n
C22 C17 C16 121.6(2) n
C18 C17 C16 121.4(2) n
C18' C17' C22' 116.7(2) n
C18' C17' C16' 120.9(2) n
C22' C17' C16' 122.4(2) n
C19 C18 C17 121.5(3) n
C19 C18 H18 119.3 n
C17 C18 H18 119.3 n
C19' C18' C17' 121.8(2) n
C19' C18' H18' 119.1 n
C17' C18' H18' 119.1 n
C20 C19 C18 120.5(3) n
C20 C19 H19 119.7 n
C18 C19 H19 119.7 n
C20' C19' C18' 120.2(3) n
C20' C19' H19' 119.9 n
C18' C19' H19' 119.9 n
C19 C20 C21 118.7(3) n
C19 C20 H20 120.6 n
C21 C20 H20 120.6 n
C21' C20' C19' 119.0(3) n
C21' C20' H20' 120.5 n
C19' C20' H20' 120.5 n
C22 C21 C20 120.7(3) n
C22 C21 H21 119.7 n
C20 C21 H21 119.7 n
C20' C21' C22' 120.6(3) n
C20' C21' H21' 119.7 n
C22' C21' H21' 119.7 n
C21 C22 C17 121.7(3) n
C21 C22 H22 119.2 n
C17 C22 H22 119.2 n
C21' C22' C17' 121.6(2) n
C21' C22' H22' 119.2 n
C17' C22' H22' 119.2 n
C24 C23 Zr1 103.91(17) y
C24 C23 H23A 109.3(16) n
Zr1 C23 H23A 112.6(16) n
C24 C23 H23B 114.2(16) n
Zr1 C23 H23B 103.9(16) n
H23A C23 H23B 113(2) n
C24' C23' Zr1' 85.48(16) y
C24' C23' H23C 112.6(16) n
Zr1' C23' H23C 107.5(17) n
C24' C23' H23D 115.2(16) n
Zr1' C23' H23D 114.1(16) n
H23C C23' H23D 117(2) n
C25 C24 C29 116.3(2) n
C25 C24 C23 122.4(2) n
C29 C24 C23 121.3(2) n
C25' C24' C29' 116.6(2) n
C25' C24' C23' 121.6(2) n
C29' C24' C23' 121.1(3) n
C25' C24' Zr1' 99.13(16) n
C29' C24' Zr1' 102.73(16) n
C23' C24' Zr1' 60.90(14) n
C26 C25 C24 121.8(2) n
C26 C25 H25 119.1 n
C24 C25 H25 119.1 n
C26' C25' C24' 120.8(2) n
C26' C25' H25' 119.6 n
C24' C25' H25' 119.6 n
C27 C26 C25 120.4(2) n
C27 C26 H26 119.8 n
C25 C26 H26 119.8 n
C27' C26' C25' 121.3(3) n
C27' C26' H26' 119.4 n
C25' C26' H26' 119.4 n
C26 C27 C28 119.1(2) n
C26 C27 H27 120.5 n
C28 C27 H27 120.5 n
C26' C27' C28' 119.2(3) n
C26' C27' H27' 120.4 n
C28' C27' H27' 120.4 n
C29 C28 C27 120.3(2) n
C29 C28 H28 119.9 n
C27 C28 H28 119.9 n
C29' C28' C27' 120.4(3) n
C29' C28' H28' 119.8 n
C27' C28' H28' 119.8 n
C28 C29 C24 122.2(2) n
C28 C29 H29 118.9 n
C24 C29 H29 118.9 n
C28' C29' C24' 121.7(3) n
C28' C29' H29' 119.2 n
C24' C29' H29' 119.2 n
C31 C30 Zr1 86.43(16) y
C31 C30 H30A 113.7(15) n
Zr1 C30 H30A 105.8(17) n
C31 C30 H30B 116.1(14) n
Zr1 C30 H30B 115.9(14) n
H30A C30 H30B 115(2) n
C31' C30' Zr1' 122.36(17) y
C31' C30' H30C 112.2(15) n
Zr1' C30' H30C 109.0(15) n
C31' C30' H30D 109.1(18) n
Zr1' C30' H30D 97.6(16) n
H30C C30' H30D 104(2) n
C32 C31 C36 116.3(2) n
C32 C31 C30 122.0(2) n
C36 C31 C30 121.0(2) n
C32 C31 Zr1 105.84(17) n
C36 C31 Zr1 96.43(16) n
C30 C31 Zr1 60.23(14) n
C36' C31' C32' 116.9(3) n
C36' C31' C30' 121.1(2) n
C32' C31' C30' 122.0(2) n
C33 C32 C31 122.5(3) n
C33 C32 H32 118.8 n
C31 C32 H32 118.8 n
C33' C32' C31' 121.1(3) n
C33' C32' H32' 119.4 n
C31' C32' H32' 119.4 n
C32 C33 C34 119.8(3) n
C32 C33 H33 120.1 n
C34 C33 H33 120.1 n
C34' C33' C32' 121.2(3) n
C34' C33' H33' 119.4 n
C32' C33' H33' 119.4 n
C35 C34 C33 119.4(3) n
C35 C34 H34 120.3 n
C33 C34 H34 120.3 n
C33' C34' C35' 118.6(3) n
C33' C34' H34' 120.7 n
C35' C34' H34' 120.7 n
C34 C35 C36 121.1(3) n
C34 C35 H35 119.5 n
C36 C35 H35 119.5 n
C36' C35' C34' 120.7(3) n
C36' C35' H35' 119.7 n
C34' C35' H35' 119.7 n
C35 C36 C31 121.0(3) n
C35 C36 H36 119.5 n
C31 C36 H36 119.5 n
C35' C36' C31' 121.6(3) n
C35' C36' H36' 119.2 n
C31' C36' H36' 119.2 n
C23 Zr1 C30 108.33(11) n
C23 Zr1 C16 100.71(10) n
C30 Zr1 C16 120.53(9) n
C23 Zr1 C4 128.43(10) n
C30 Zr1 C4 113.12(10) n
C16 Zr1 C4 83.62(9) n
C23 Zr1 C3 95.50(10) n
C30 Zr1 C3 138.29(10) n
C16 Zr1 C3 86.36(9) n
C4 Zr1 C3 33.04(8) n
C23 Zr1 C2 79.76(9) n
C30 Zr1 C2 118.21(9) n
C16 Zr1 C2 117.29(9) n
C4 Zr1 C2 54.30(8) n
C3 Zr1 C2 32.70(8) n
C23 Zr1 C5 130.91(9) n
C30 Zr1 C5 84.93(10) n
C16 Zr1 C5 112.73(9) n
C4 Zr1 C5 32.74(8) n
C3 Zr1 C5 54.07(9) n
C2 Zr1 C5 53.52(8) n
C23 Zr1 C1 99.67(9) n
C30 Zr1 C1 87.82(9) n
C16 Zr1 C1 136.80(9) n
C4 Zr1 C1 54.10(7) n
C3 Zr1 C1 54.01(8) n
C2 Zr1 C1 32.32(8) n
C5 Zr1 C1 32.15(7) n
C23 Zr1 C31 122.06(9) n
C30 Zr1 C31 33.34(8) n
C16 Zr1 C31 87.33(9) n
C4 Zr1 C31 109.41(9) n
C3 Zr1 C31 142.43(9) n
C2 Zr1 C31 144.97(8) n
C5 Zr1 C31 95.23(8) n
C1 Zr1 C31 112.74(8) n
C16' Zr1' C30' 99.18(11) n
C16' Zr1' C23' 109.66(11) n
C30' Zr1' C23' 119.52(9) n
C16' Zr1' C3' 96.06(9) n
C30' Zr1' C3' 85.65(9) n
C23' Zr1' C3' 138.92(10) n
C16' Zr1' C4' 129.03(10) n
C30' Zr1' C4' 84.26(9) n
C23' Zr1' C4' 112.32(10) n
C3' Zr1' C4' 33.12(8) n
C16' Zr1' C2' 79.82(9) n
C30' Zr1' C2' 116.36(9) n
C23' Zr1' C2' 120.26(9) n
C3' Zr1' C2' 32.96(8) n
C4' Zr1' C2' 54.56(8) n
C16' Zr1' C5' 131.01(9) n
C30' Zr1' C5' 113.89(9) n
C23' Zr1' C5' 84.99(10) n
C3' Zr1' C5' 54.22(9) n
C4' Zr1' C5' 32.75(8) n
C2' Zr1' C5' 53.77(8) n
C16' Zr1' C1' 99.66(9) n
C30' Zr1' C1' 137.00(9) n
C23' Zr1' C1' 89.39(9) n
C3' Zr1' C1' 54.17(8) n
C4' Zr1' C1' 54.11(8) n
C2' Zr1' C1' 32.47(8) n
C5' Zr1' C1' 32.14(7) n
C16' Zr1' C24' 123.77(9) n
C30' Zr1' C24' 86.21(9) n
C23' Zr1' C24' 33.62(8) n
C3' Zr1' C24' 140.12(8) n
C4' Zr1' C24' 107.18(9) n
C2' Zr1' C24' 145.87(9) n
C5' Zr1' C24' 94.63(8) n
C1' Zr1' C24' 113.75(8) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.413(3) n
C1 C2 . 1.416(3) n
C1 C6 . 1.530(3) n
C1 Zr1 . 2.573(2) n
C1' C5' . 1.416(3) n
C1' C2' . 1.423(4) n
C1' C6' . 1.527(3) n
C1' Zr1' . 2.576(2) n
C2 C3 . 1.404(3) n
C2 Zr1 . 2.510(2) n
C2 H2 . .9300 n
C2' C3' . 1.411(3) n
C2' Zr1' . 2.507(2) n
C2' H2' . .9300 n
C3 C4 . 1.407(4) n
C3 Zr1 . 2.476(2) n
C3 H3 . .9300 n
C3' C4' . 1.406(4) n
C3' Zr1' . 2.467(2) n
C3' H3' . .9300 n
C4 C5 . 1.410(3) n
C4 Zr1 . 2.471(3) n
C4 H4 . .9300 n
C4' C5' . 1.412(3) n
C4' Zr1' . 2.467(3) n
C4' H4' . .9300 n
C5 Zr1 . 2.529(2) n
C5 H5 . .9300 n
C5' Zr1' . 2.536(3) n
C5' H5' . .9300 n
C6 C8 . 1.525(3) n
C6 C7 . 1.539(3) n
C6 C9 . 1.545(3) n
C6' C8' . 1.528(3) n
C6' C7' . 1.532(4) n
C6' C9' . 1.557(3) n
C7 H7A . .9600 n
C7 H7B . .9600 n
C7 H7C . .9600 n
C7' H7'1 . .9600 n
C7' H7'2 . .9600 n
C7' H7'3 . .9600 n
C8 H8A . .9600 n
C8 H8B . .9600 n
C8 H8C . .9600 n
C8' H8'1 . .9600 n
C8' H8'2 . .9600 n
C8' H8'3 . .9600 n
C9 C14 . 1.387(4) n
C9 C10 . 1.391(3) n
C9' C14' . 1.380(4) n
C9' C10' . 1.391(3) n
C10 C11 . 1.386(4) n
C10 H10 . .9300 n
C10' C11' . 1.393(4) n
C10' H10' . .9300 n
C11 C12 . 1.388(4) n
C11 H11 . .9300 n
C11' C12' . 1.378(4) n
C11' H11' . .9300 n
C12 C13 . 1.392(3) n
C12 C15 . 1.506(4) n
C12' C13' . 1.389(3) n
C12' C15' . 1.518(4) n
C13 C14 . 1.387(3) n
C13 H13 . .9300 n
C13' C14' . 1.391(3) n
C13' H13' . .9300 n
C14 H14 . .9300 n
C14' H14' . .9300 n
C15 H15A . .9600 n
C15 H15B . .9600 n
C15 H15C . .9600 n
C15' H15D . .9600 n
C15' H15E . .9600 n
C15' H15F . .9600 n
C16 C17 . 1.483(4) n
C16 Zr1 . 2.302(2) n
C16 H16A . .90(3) n
C16 H16B . 1.02(2) n
C16' C17' . 1.480(4) n
C16' Zr1' . 2.278(3) n
C16' H16C . .91(3) n
C16' H16D . .95(3) n
C17 C22 . 1.393(3) n
C17 C18 . 1.404(4) n
C17' C18' . 1.399(4) n
C17' C22' . 1.401(3) n
C18 C19 . 1.388(4) n
C18 H18 . .9300 n
C18' C19' . 1.389(4) n
C18' H18' . .9300 n
C19 C20 . 1.378(4) n
C19 H19 . .9300 n
C19' C20' . 1.388(4) n
C19' H19' . .9300 n
C20 C21 . 1.396(4) n
C20 H20 . .9300 n
C20' C21' . 1.382(4) n
C20' H20' . .9300 n
C21 C22 . 1.377(4) n
C21 H21 . .9300 n
C21' C22' . 1.386(4) n
C21' H21' . .9300 n
C22 H22 . .9300 n
C22' H22' . .9300 n
C23 C24 . 1.478(4) n
C23 Zr1 . 2.272(3) n
C23 H23A . .89(2) n
C23 H23B . .93(3) n
C23' C24' . 1.462(4) n
C23' Zr1' . 2.307(3) n
C23' H23C . .90(3) n
C23' H23D . .97(3) n
C24 C25 . 1.402(3) n
C24 C29 . 1.402(3) n
C24' C25' . 1.408(4) n
C24' C29' . 1.410(3) n
C24' Zr1' . 2.632(2) y
C25 C26 . 1.389(4) n
C25 H25 . .9300 n
C25' C26' . 1.379(3) n
C25' H25' . .9300 n
C26 C27 . 1.378(4) n
C26 H26 . .9300 n
C26' C27' . 1.375(4) n
C26' H26' . .9300 n
C27 C28 . 1.390(4) n
C27 H27 . .9300 n
C27' C28' . 1.381(4) n
C27' H27' . .9300 n
C28 C29 . 1.377(4) n
C28 H28 . .9300 n
C28' C29' . 1.374(4) n
C28' H28' . .9300 n
C29 H29 . .9300 n
C29' H29' . .9300 n
C30 C31 . 1.456(4) n
C30 Zr1 . 2.299(3) n
C30 H30A . .94(3) n
C30 H30B . .94(2) n
C30' C31' . 1.480(4) n
C30' Zr1' . 2.293(3) n
C30' H30C . 1.01(3) n
C30' H30D . .90(3) n
C31 C32 . 1.406(3) n
C31 C36 . 1.415(4) n
C31 Zr1 . 2.643(2) y
C31' C36' . 1.398(3) n
C31' C32' . 1.403(4) n
C32 C33 . 1.379(4) n
C32 H32 . .9300 n
C32' C33' . 1.385(4) n
C32' H32' . .9300 n
C33 C34 . 1.393(4) n
C33 H33 . .9300 n
C33' C34' . 1.376(4) n
C33' H33' . .9300 n
C34 C35 . 1.374(4) n
C34 H34 . .9300 n
C34' C35' . 1.388(4) n
C34' H34' . .9300 n
C35 C36 . 1.389(4) n
C35 H35 . .9300 n
C35' C36' . 1.383(4) n
C35' H35' . .9300 n
C36 H36 . .9300 n
C36' H36' . .9300 n
