# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1292o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Zr'
_chemical_formula_weight         353.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.2202(2)
_cell_length_b                   11.4037(2)
_cell_length_c                   11.7719(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.431(2)
_cell_angle_gamma                90.00
_cell_volume                     1613.37(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7739
_cell_measurement_theta_min      3.6747
_cell_measurement_theta_max      62.5244

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    5.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9749
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         62.62
_reflns_number_total             2565
_reflns_number_gt                2462
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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 w=1/[σ²(Fo²)+(0.0260P)²+1.2771P] where P=(Fo²+2Fc²)/3'
_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         2565
_refine_ls_number_parameters     229
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1547(2) 0.3655(2) 1.0098(2) 0.0289(5) Uani 1 1 d D . .
C2 C 0.2640(2) 0.4082(2) 1.05084(19) 0.0280(5) Uani 1 1 d D . .
C3 C 0.3632(2) 0.3874(2) 1.0060(2) 0.0274(5) Uani 1 1 d D . .
C4 C 0.37637(19) 0.3189(2) 0.9083(2) 0.0261(5) Uani 1 1 d D . .
C5 C 0.29516(19) 0.25295(19) 0.83343(19) 0.0232(5) Uani 1 1 d D . .
C6 C 0.1803(2) 0.2400(2) 0.8360(2) 0.0253(5) Uani 1 1 d D . .
C7 C 0.1172(2) 0.2901(2) 0.9141(2) 0.0279(5) Uani 1 1 d D . .
C8 C 0.21117(17) 0.64559(18) 0.77789(17) 0.0163(4) Uani 1 1 d . . .
C9 C 0.11013(18) 0.58924(19) 0.72774(19) 0.0199(5) Uani 1 1 d D . .
C10 C 0.13055(18) 0.49942(19) 0.65218(18) 0.0205(5) Uani 1 1 d D . .
C11 C 0.24581(18) 0.50087(18) 0.64891(16) 0.0179(4) Uani 1 1 d . . .
C12 C 0.29692(18) 0.59176(18) 0.72631(17) 0.0159(4) Uani 1 1 d . . .
C13 C 0.41446(18) 0.61006(19) 0.73717(18) 0.0191(5) Uani 1 1 d . . .
H13 H 0.4505 0.6699 0.7864 0.023 Uiso 1 1 calc R . .
C14 C 0.47421(19) 0.5406(2) 0.6759(2) 0.0241(5) Uani 1 1 d . . .
H14 H 0.5521 0.5530 0.6835 0.029 Uiso 1 1 calc R . .
C15 C 0.4233(2) 0.4505(2) 0.6015(2) 0.0269(5) Uani 1 1 d . . .
H15 H 0.4676 0.4037 0.5608 0.032 Uiso 1 1 calc R . .
C16 C 0.3123(2) 0.43014(19) 0.58766(19) 0.0242(5) Uani 1 1 d . . .
H16 H 0.2791 0.3695 0.5377 0.029 Uiso 1 1 calc R . .
C17 C 0.22229(18) 0.7511(2) 0.85852(18) 0.0213(5) Uani 1 1 d . . .
C18 C 0.2428(2) 0.8608(2) 0.7889(2) 0.0365(6) Uani 1 1 d . . .
H18A H 0.3106 0.8499 0.7566 0.055 Uiso 1 1 calc R . .
H18B H 0.2514 0.9295 0.8397 0.055 Uiso 1 1 calc R . .
H18C H 0.1794 0.8728 0.7259 0.055 Uiso 1 1 calc R . .
C19 C 0.3184(2) 0.7370(2) 0.96108(19) 0.0275(5) Uani 1 1 d . . .
H19A H 0.3045 0.6688 1.0070 0.041 Uiso 1 1 calc R . .
H19B H 0.3240 0.8076 1.0093 0.041 Uiso 1 1 calc R . .
H19C H 0.3881 0.7257 0.9325 0.041 Uiso 1 1 calc R . .
C20 C 0.1154(2) 0.7681(3) 0.9072(3) 0.0405(7) Uani 1 1 d . . .
H20A H 0.0539 0.7867 0.8441 0.061 Uiso 1 1 calc R . .
H20B H 0.1256 0.8327 0.9631 0.061 Uiso 1 1 calc R . .
H20C H 0.0984 0.6959 0.9457 0.061 Uiso 1 1 calc R . .
Zr1 Zr 0.222837(14) 0.438221(15) 0.849738(14) 0.01693(8) Uani 1 1 d . . .
H1 H 0.0990(19) 0.393(3) 1.046(2) 0.042(8) Uiso 1 1 d D . .
H2 H 0.271(2) 0.458(2) 1.115(2) 0.039(8) Uiso 1 1 d D . .
H3 H 0.4231(19) 0.433(2) 1.040(3) 0.047(9) Uiso 1 1 d D . .
H4 H 0.4453(15) 0.328(2) 0.887(2) 0.034(7) Uiso 1 1 d D . .
H5 H 0.315(2) 0.221(2) 0.7677(17) 0.029(7) Uiso 1 1 d D . .
H6 H 0.1376(18) 0.202(2) 0.7708(16) 0.024(6) Uiso 1 1 d D . .
H7 H 0.0401(13) 0.281(2) 0.896(2) 0.037(7) Uiso 1 1 d D . .
H9 H 0.0408(15) 0.606(2) 0.746(2) 0.023(6) Uiso 1 1 d D . .
H10 H 0.0802(18) 0.4466(19) 0.609(2) 0.027(7) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.422(4) . ?
C1 C7 1.426(4) . ?
C1 Zr1 2.345(2) . ?
C1 H1 0.925(16) . ?
C2 C3 1.426(4) . ?
C2 Zr1 2.354(2) . ?
C2 H2 0.932(16) . ?
C3 C4 1.424(4) . ?
C3 Zr1 2.349(2) . ?
C3 H3 0.930(16) . ?
C4 C5 1.417(3) . ?
C4 Zr1 2.319(2) . ?
C4 H4 0.929(16) . ?
C5 C6 1.417(3) . ?
C5 Zr1 2.312(2) . ?
C5 H5 0.929(15) . ?
C6 C7 1.423(3) . ?
C6 Zr1 2.319(2) . ?
C6 H6 0.949(15) . ?
C7 Zr1 2.334(2) . ?
C7 H7 0.932(16) . ?
C8 C9 1.422(3) . ?
C8 C12 1.440(3) . ?
C8 C17 1.523(3) . ?
C8 Zr1 2.507(2) . ?
C9 C10 1.408(3) . ?
C9 Zr1 2.492(2) . ?
C9 H9 0.932(15) . ?
C10 C11 1.416(3) . ?
C10 Zr1 2.494(2) . ?
C10 H10 0.942(15) . ?
C11 C16 1.429(3) . ?
C11 C12 1.445(3) . ?
C11 Zr1 2.5335(19) . ?
C12 C13 1.434(3) . ?
C12 Zr1 2.544(2) . ?
C13 C14 1.368(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.531(3) . ?
C17 C19 1.533(3) . ?
C17 C18 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C2 C1 C7 128.5(2) . . ?
C2 C1 Zr1 72.74(13) . . ?
C7 C1 Zr1 71.85(13) . . ?
C2 C1 H1 116.7(19) . . ?
C7 C1 H1 114.7(19) . . ?
Zr1 C1 H1 130.6(19) . . ?
C1 C2 C3 128.8(2) . . ?
C1 C2 Zr1 72.03(13) . . ?
C3 C2 Zr1 72.15(13) . . ?
C1 C2 H2 115.1(17) . . ?
C3 C2 H2 116.1(17) . . ?
Zr1 C2 H2 134.0(19) . . ?
C4 C3 C2 128.2(2) . . ?
C4 C3 Zr1 71.10(13) . . ?
C2 C3 Zr1 72.55(13) . . ?
C4 C3 H3 118(2) . . ?
C2 C3 H3 113.7(19) . . ?
Zr1 C3 H3 127.3(19) . . ?
C5 C4 C3 128.6(2) . . ?
C5 C4 Zr1 71.88(13) . . ?
C3 C4 Zr1 73.38(13) . . ?
C5 C4 H4 117.4(17) . . ?
C3 C4 H4 113.4(17) . . ?
Zr1 C4 H4 125.1(17) . . ?
C6 C5 C4 128.8(2) . . ?
C6 C5 Zr1 72.47(13) . . ?
C4 C5 Zr1 72.48(13) . . ?
C6 C5 H5 112.9(16) . . ?
C4 C5 H5 117.8(16) . . ?
Zr1 C5 H5 126.5(16) . . ?
C5 C6 C7 128.8(2) . . ?
C5 C6 Zr1 71.89(13) . . ?
C7 C6 Zr1 72.80(13) . . ?
C5 C6 H6 115.6(15) . . ?
C7 C6 H6 114.9(15) . . ?
Zr1 C6 H6 125.6(15) . . ?
C6 C7 C1 128.2(2) . . ?
C6 C7 Zr1 71.61(13) . . ?
C1 C7 Zr1 72.66(13) . . ?
C6 C7 H7 117.2(17) . . ?
C1 C7 H7 114.1(17) . . ?
Zr1 C7 H7 126.8(18) . . ?
C9 C8 C12 106.00(18) . . ?
C9 C8 C17 126.05(19) . . ?
C12 C8 C17 127.57(18) . . ?
C9 C8 Zr1 72.89(12) . . ?
C12 C8 Zr1 74.86(11) . . ?
C17 C8 Zr1 122.79(13) . . ?
C10 C9 C8 110.56(19) . . ?
C10 C9 Zr1 73.66(12) . . ?
C8 C9 Zr1 74.05(12) . . ?
C10 C9 H9 124.7(16) . . ?
C8 C9 H9 124.6(15) . . ?
Zr1 C9 H9 116.1(15) . . ?
C9 C10 C11 107.43(19) . . ?
C9 C10 Zr1 73.52(12) . . ?
C11 C10 Zr1 75.20(11) . . ?
C9 C10 H10 129.3(16) . . ?
C11 C10 H10 123.3(16) . . ?
Zr1 C10 H10 117.8(16) . . ?
C10 C11 C16 131.8(2) . . ?
C10 C11 C12 108.04(19) . . ?
C16 C11 C12 120.2(2) . . ?
C10 C11 Zr1 72.09(11) . . ?
C16 C11 Zr1 118.73(14) . . ?
C12 C11 Zr1 73.87(11) . . ?
C13 C12 C8 133.94(19) . . ?
C13 C12 C11 118.18(19) . . ?
C8 C12 C11 107.88(18) . . ?
C13 C12 Zr1 120.23(14) . . ?
C8 C12 Zr1 72.01(11) . . ?
C11 C12 Zr1 73.06(11) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C8 C17 C20 110.36(18) . . ?
C8 C17 C19 112.18(18) . . ?
C20 C17 C19 107.58(19) . . ?
C8 C17 C18 108.32(17) . . ?
C20 C17 C18 109.2(2) . . ?
C19 C17 C18 109.2(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 Zr1 C6 35.64(8) . . ?
C5 Zr1 C4 35.65(8) . . ?
C6 Zr1 C4 66.90(9) . . ?
C5 Zr1 C7 66.90(8) . . ?
C6 Zr1 C7 35.60(9) . . ?
C4 Zr1 C7 86.80(8) . . ?
C5 Zr1 C1 86.58(8) . . ?
C6 Zr1 C1 66.66(8) . . ?
C4 Zr1 C1 86.54(8) . . ?
C7 Zr1 C1 35.49(9) . . ?
C5 Zr1 C3 66.66(8) . . ?
C6 Zr1 C3 86.39(8) . . ?
C4 Zr1 C3 35.52(9) . . ?
C7 Zr1 C3 86.33(8) . . ?
C1 Zr1 C3 66.35(9) . . ?
C5 Zr1 C2 86.28(8) . . ?
C6 Zr1 C2 86.16(8) . . ?
C4 Zr1 C2 66.53(9) . . ?
C7 Zr1 C2 66.35(8) . . ?
C1 Zr1 C2 35.23(9) . . ?
C3 Zr1 C2 35.30(9) . . ?
C5 Zr1 C9 139.78(8) . . ?
C6 Zr1 C9 122.68(8) . . ?
C4 Zr1 C9 155.48(8) . . ?
C7 Zr1 C9 114.00(8) . . ?
C1 Zr1 C9 117.89(8) . . ?
C3 Zr1 C9 150.54(8) . . ?
C2 Zr1 C9 132.48(8) . . ?
C5 Zr1 C10 107.07(8) . . ?
C6 Zr1 C10 98.62(8) . . ?
C4 Zr1 C10 130.26(8) . . ?
C7 Zr1 C10 108.77(8) . . ?
C1 Zr1 C10 132.99(8) . . ?
C3 Zr1 C10 160.42(8) . . ?
C2 Zr1 C10 163.09(9) . . ?
C9 Zr1 C10 32.81(7) . . ?
C5 Zr1 C8 146.45(7) . . ?
C6 Zr1 C8 153.87(7) . . ?
C4 Zr1 C8 130.34(8) . . ?
C7 Zr1 C8 142.29(8) . . ?
C1 Zr1 C8 126.71(8) . . ?
C3 Zr1 C8 119.05(7) . . ?
C2 Zr1 C8 117.72(7) . . ?
C9 Zr1 C8 33.05(7) . . ?
C10 Zr1 C8 55.45(7) . . ?
C5 Zr1 C11 94.11(7) . . ?
C6 Zr1 C11 105.72(7) . . ?
C4 Zr1 C11 102.85(8) . . ?
C7 Zr1 C11 131.91(8) . . ?
C1 Zr1 C11 164.78(8) . . ?
C3 Zr1 C11 127.72(8) . . ?
C2 Zr1 C11 159.99(8) . . ?
C9 Zr1 C11 53.87(7) . . ?
C10 Zr1 C11 32.71(7) . . ?
C8 Zr1 C11 55.13(7) . . ?
C5 Zr1 C12 113.62(7) . . ?
C6 Zr1 C12 136.84(7) . . ?
C4 Zr1 C12 102.78(8) . . ?
C7 Zr1 C12 163.39(8) . . ?
C1 Zr1 C12 156.49(8) . . ?
C3 Zr1 C12 109.39(8) . . ?
C2 Zr1 C12 129.86(8) . . ?
C9 Zr1 C12 53.98(7) . . ?
C10 Zr1 C12 54.71(7) . . ?
C8 Zr1 C12 33.12(7) . . ?
C11 Zr1 C12 33.07(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        62.62
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 1012756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1322o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Zr'
_chemical_formula_weight         451.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   20.8280(2)
_cell_length_b                   11.2237(1)
_cell_length_c                   18.7759(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4389.19(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13290
_cell_measurement_theta_min      4.2360
_cell_measurement_theta_max      62.6710

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    4.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17862
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         62.78
_reflns_number_total             6228
_reflns_number_gt                6106
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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 w=1/[σ²(Fo²)+(0.0323P)²+1.3892P] where P=(Fo²+2Fc²)/3'
_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       ?
_chemical_absolute_configuration .
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.637(8)
_refine_ls_number_reflns         6228
_refine_ls_number_parameters     597
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.21648(18) 0.8819(3) 0.2723(2) 0.0341(8) Uani 1 1 d D . .
C2 C 0.23549(16) 0.9637(3) 0.2185(2) 0.0324(8) Uani 1 1 d D . .
C3 C 0.22720(17) 0.9552(3) 0.1436(2) 0.0328(8) Uani 1 1 d D . .
C4 C 0.19949(18) 0.8620(4) 0.1041(2) 0.0364(8) Uani 1 1 d D . .
C5 C 0.17107(19) 0.7539(4) 0.1290(3) 0.0381(10) Uani 1 1 d D . .
C6 C 0.16462(15) 0.7144(3) 0.2006(2) 0.0371(11) Uani 1 1 d D . .
C7 C 0.18448(17) 0.7708(3) 0.2641(2) 0.0322(8) Uani 1 1 d D . .
C8 C 0.37545(14) 0.7331(2) 0.24361(19) 0.0210(7) Uani 1 1 d D . .
C9 C 0.39015(14) 0.7504(2) 0.17086(19) 0.0212(7) Uani 1 1 d . . .
C10 C 0.36055(14) 0.6559(3) 0.13314(17) 0.0197(6) Uani 1 1 d D . .
C11 C 0.32955(12) 0.5785(2) 0.18209(19) 0.0210(5) Uani 1 1 d . . .
C12 C 0.33844(14) 0.6275(2) 0.25164(17) 0.0217(6) Uani 1 1 d . . .
C13 C 0.29714(14) 0.4615(2) 0.16585(16) 0.0251(7) Uani 1 1 d . . .
H13 H 0.2705 0.4385 0.2080 0.030 Uiso 1 1 calc R . .
C14 C 0.25451(19) 0.4573(3) 0.0996(2) 0.0375(8) Uani 1 1 d . . .
H14A H 0.2741 0.5031 0.0602 0.045 Uiso 1 1 calc R . .
H14B H 0.2116 0.4910 0.1100 0.045 Uiso 1 1 calc R . .
C15 C 0.2491(2) 0.3253(3) 0.0799(3) 0.0502(10) Uani 1 1 d . . .
H15A H 0.2064 0.2938 0.0934 0.060 Uiso 1 1 calc R . .
H15B H 0.2550 0.3144 0.0280 0.060 Uiso 1 1 calc R . .
C16 C 0.3017(2) 0.2610(3) 0.1207(2) 0.0442(10) Uani 1 1 d . . .
H16A H 0.3263 0.2079 0.0887 0.053 Uiso 1 1 calc R . .
H16B H 0.2832 0.2127 0.1597 0.053 Uiso 1 1 calc R . .
C17 C 0.34498(16) 0.3593(3) 0.1506(2) 0.0335(7) Uani 1 1 d . . .
H17A H 0.3777 0.3839 0.1153 0.040 Uiso 1 1 calc R . .
H17B H 0.3667 0.3330 0.1948 0.040 Uiso 1 1 calc R . .
C18 C 0.31436(14) 0.5736(3) 0.32025(16) 0.0227(6) Uani 1 1 d . . .
H18 H 0.2689 0.5480 0.3129 0.027 Uiso 1 1 calc R . .
C19 C 0.31673(15) 0.6533(3) 0.38606(17) 0.0286(7) Uani 1 1 d . . .
H19A H 0.3590 0.6929 0.3905 0.034 Uiso 1 1 calc R . .
H19B H 0.2827 0.7149 0.3843 0.034 Uiso 1 1 calc R . .
C20 C 0.30548(17) 0.5670(3) 0.44725(18) 0.0325(7) Uani 1 1 d . . .
H20A H 0.2590 0.5534 0.4546 0.039 Uiso 1 1 calc R . .
H20B H 0.3243 0.5981 0.4920 0.039 Uiso 1 1 calc R . .
C21 C 0.33899(18) 0.4516(3) 0.42462(18) 0.0344(7) Uani 1 1 d . . .
H21A H 0.3108 0.3822 0.4334 0.041 Uiso 1 1 calc R . .
H21B H 0.3793 0.4406 0.4518 0.041 Uiso 1 1 calc R . .
C22 C 0.35348(16) 0.4636(3) 0.34450(16) 0.0265(7) Uani 1 1 d . . .
H22A H 0.3397 0.3914 0.3184 0.032 Uiso 1 1 calc R . .
H22B H 0.3999 0.4762 0.3363 0.032 Uiso 1 1 calc R . .
C23 C 0.43214(14) 0.8471(3) 0.13881(18) 0.0251(7) Uani 1 1 d . . .
H23 H 0.4409 0.8252 0.0881 0.030 Uiso 1 1 calc R . .
C24 C 0.49687(14) 0.8635(3) 0.1761(2) 0.0404(9) Uani 1 1 d . . .
H24A H 0.4921 0.8532 0.2282 0.048 Uiso 1 1 calc R . .
H24B H 0.5283 0.8044 0.1584 0.048 Uiso 1 1 calc R . .
C25 C 0.51921(16) 0.9896(3) 0.1589(2) 0.0357(8) Uani 1 1 d . . .
H25A H 0.5573 0.9874 0.1275 0.043 Uiso 1 1 calc R . .
H25B H 0.5306 1.0326 0.2031 0.043 Uiso 1 1 calc R . .
C26 C 0.46304(16) 1.0513(3) 0.1213(2) 0.0354(8) Uani 1 1 d . . .
H26A H 0.4701 1.0542 0.0692 0.043 Uiso 1 1 calc R . .
H26B H 0.4573 1.1336 0.1393 0.043 Uiso 1 1 calc R . .
C27 C 0.40442(15) 0.9738(3) 0.13954(19) 0.0313(7) Uani 1 1 d . . .
H27A H 0.3869 0.9943 0.1870 0.038 Uiso 1 1 calc R . .
H27B H 0.3701 0.9830 0.1034 0.038 Uiso 1 1 calc R . .
Zr1 Zr 0.270775(10) 0.773757(19) 0.185335(14) 0.02031(7) Uani 1 1 d . . .
H1 H 0.2303(17) 0.893(3) 0.3180(13) 0.035(10) Uiso 1 1 d D . .
H2 H 0.2627(17) 1.023(3) 0.232(2) 0.044(12) Uiso 1 1 d D . .
H3 H 0.2490(17) 1.013(3) 0.1199(19) 0.037(10) Uiso 1 1 d D . .
H4 H 0.202(2) 0.862(4) 0.0558(12) 0.049(12) Uiso 1 1 d D . .
H5 H 0.1584(19) 0.702(3) 0.0948(19) 0.043(11) Uiso 1 1 d D . .
H6 H 0.150(2) 0.639(2) 0.209(3) 0.071(16) Uiso 1 1 d D . .
H7 H 0.181(2) 0.725(3) 0.3039(16) 0.041(11) Uiso 1 1 d D . .
H8 H 0.3848(16) 0.782(3) 0.2798(17) 0.023(9) Uiso 1 1 d D . .
H10 H 0.3667(15) 0.643(3) 0.0868(15) 0.014(7) Uiso 1 1 d D . .
C28 C 0.65948(17) 0.1219(3) 0.2872(2) 0.0338(8) Uani 1 1 d D A .
C29 C 0.69281(19) 0.2312(3) 0.2955(2) 0.0340(8) Uani 1 1 d D A .
C30 C 0.70886(17) 0.2915(3) 0.3597(2) 0.0359(7) Uani 1 1 d D A .
C31 C 0.69553(19) 0.2576(3) 0.4312(2) 0.0346(9) Uani 1 1 d D A .
C32 C 0.66325(17) 0.1539(3) 0.45583(19) 0.0351(8) Uani 1 1 d D A .
C33 C 0.63596(19) 0.0598(3) 0.4157(2) 0.0378(8) Uani 1 1 d D A .
C34 C 0.63431(18) 0.0454(3) 0.3403(2) 0.0365(8) Uani 1 1 d D A .
C35 C 0.49894(17) 0.2714(3) 0.29613(19) 0.0272(7) Uani 1 1 d D A .
C36 C 0.48028(14) 0.2573(2) 0.3687(2) 0.0290(7) Uani 1 1 d . A .
C37 C 0.50567(14) 0.3554(3) 0.40630(18) 0.0244(6) Uani 1 1 d D A .
C38 C 0.53841(13) 0.4304(2) 0.35744(17) 0.0233(6) Uani 1 1 d . A .
C39 C 0.53510(14) 0.3778(2) 0.28917(17) 0.0211(6) Uani 1 1 d . A .
C40 C 0.56463(14) 0.5532(2) 0.37333(17) 0.0229(6) Uani 1 1 d . . .
H40 H 0.5926 0.5776 0.3326 0.027 Uiso 1 1 calc R . .
C41 C 0.60279(16) 0.5701(3) 0.44203(19) 0.0323(8) Uani 1 1 d . . .
H41A H 0.6473 0.5406 0.4364 0.039 Uiso 1 1 calc R . .
H41B H 0.5822 0.5272 0.4821 0.039 Uiso 1 1 calc R . .
C42 C 0.60213(18) 0.7057(3) 0.4551(2) 0.0397(9) Uani 1 1 d . . .
H42A H 0.5966 0.7230 0.5064 0.048 Uiso 1 1 calc R . .
H42B H 0.6429 0.7420 0.4388 0.048 Uiso 1 1 calc R . .
C43 C 0.5457(2) 0.7546(3) 0.4125(2) 0.0436(9) Uani 1 1 d . . .
H43A H 0.5165 0.8005 0.4438 0.052 Uiso 1 1 calc R . .
H43B H 0.5611 0.8076 0.3739 0.052 Uiso 1 1 calc R . .
C44 C 0.51112(16) 0.6469(3) 0.38142(19) 0.0329(7) Uani 1 1 d . . .
H44A H 0.4917 0.6663 0.3347 0.040 Uiso 1 1 calc R . .
H44B H 0.4771 0.6184 0.4140 0.040 Uiso 1 1 calc R . .
C45 C 0.55976(15) 0.4318(3) 0.22035(17) 0.0260(6) Uani 1 1 d . . .
H45 H 0.6015 0.4719 0.2311 0.031 Uiso 1 1 calc R . .
C46 C 0.51431(17) 0.5261(3) 0.1899(2) 0.0378(7) Uani 1 1 d . . .
H46A H 0.4691 0.5059 0.2008 0.045 Uiso 1 1 calc R . .
H46B H 0.5240 0.6055 0.2102 0.045 Uiso 1 1 calc R . .
C47 C 0.52589(18) 0.5251(3) 0.10995(19) 0.0399(8) Uani 1 1 d . . .
H47A H 0.4865 0.5478 0.0837 0.048 Uiso 1 1 calc R . .
H47B H 0.5609 0.5805 0.0968 0.048 Uiso 1 1 calc R . .
C48 C 0.5443(3) 0.3980(5) 0.0945(2) 0.0770(18) Uani 1 1 d . . .
H48A H 0.5060 0.3524 0.0793 0.092 Uiso 1 1 calc R . .
H48B H 0.5763 0.3956 0.0555 0.092 Uiso 1 1 calc R . .
C49 C 0.5713(2) 0.3452(3) 0.1586(2) 0.0499(10) Uani 1 1 d . . .
H49A H 0.6179 0.3314 0.1522 0.060 Uiso 1 1 calc R . .
H49B H 0.5504 0.2678 0.1685 0.060 Uiso 1 1 calc R . .
C50 C 0.4351(2) 0.1643(4) 0.3969(2) 0.0510(10) Uani 1 1 d DU . .
H50 H 0.4598 0.0970 0.3753 0.061 Uiso 0.347(9) 1 calc PR A 1
H50A H 0.3924 0.2048 0.3977 0.061 Uiso 0.653(9) 1 d PR A 2
C51 C 0.3774(5) 0.1265(10) 0.3687(7) 0.053(4) Uani 0.347(9) 1 d PDU A 1
H51A H 0.3831 0.1046 0.3180 0.063 Uiso 0.347(9) 1 calc PR A 1
H51B H 0.3454 0.1915 0.3714 0.063 Uiso 0.347(9) 1 calc PR A 1
C52 C 0.3538(7) 0.0195(13) 0.4104(7) 0.047(3) Uani 0.347(9) 1 d PDU A 1
H52A H 0.3083 0.0297 0.4244 0.057 Uiso 0.347(9) 1 calc PR A 1
H52B H 0.3580 -0.0543 0.3819 0.057 Uiso 0.347(9) 1 calc PR A 1
C51A C 0.4246(3) 0.0573(5) 0.3530(3) 0.050(2) Uani 0.653(9) 1 d PDU A 2
H51C H 0.4660 0.0220 0.3379 0.060 Uiso 0.653(9) 1 calc PR A 2
H51D H 0.3991 0.0767 0.3100 0.060 Uiso 0.653(9) 1 calc PR A 2
C52A C 0.3880(4) -0.0275(6) 0.4013(4) 0.0494(19) Uani 0.653(9) 1 d PDU A 2
H52C H 0.3419 -0.0281 0.3886 0.059 Uiso 0.653(9) 1 calc PR A 2
H52D H 0.4050 -0.1094 0.3963 0.059 Uiso 0.653(9) 1 calc PR A 2
C53 C 0.3966(2) 0.0150(5) 0.4751(3) 0.0634(13) Uani 1 1 d DU . .
H53A H 0.4204 -0.0613 0.4765 0.076 Uiso 0.347(9) 1 calc PR A 1
H53B H 0.3706 0.0218 0.5190 0.076 Uiso 0.347(9) 1 calc PR A 1
H53C H 0.4145 -0.0488 0.5055 0.076 Uiso 0.653(9) 1 d PR A 2
H53D H 0.3551 0.0414 0.4954 0.076 Uiso 0.653(9) 1 d PR A 2
C54 C 0.4439(2) 0.1206(4) 0.4695(2) 0.0629(13) Uani 1 1 d . A .
H54A H 0.4333 0.1832 0.5048 0.076 Uiso 1 1 calc R . .
H54B H 0.4886 0.0939 0.4774 0.076 Uiso 1 1 calc R . .
Zr2 Zr 0.600271(12) 0.23953(2) 0.365045(15) 0.02493(7) Uani 1 1 d . . .
H28 H 0.6510(17) 0.104(3) 0.2421(12) 0.034(10) Uiso 1 1 d D . .
H29 H 0.696(2) 0.272(3) 0.2549(16) 0.044(12) Uiso 1 1 d D . .
H30 H 0.7238(17) 0.366(2) 0.353(2) 0.042(10) Uiso 1 1 d D . .
H31 H 0.7023(19) 0.311(3) 0.4670(17) 0.038(11) Uiso 1 1 d D . .
H32 H 0.6568(17) 0.153(3) 0.5030(11) 0.034(10) Uiso 1 1 d D . .
H33 H 0.6118(17) 0.011(3) 0.442(2) 0.040(11) Uiso 1 1 d D . .
H34 H 0.6097(19) -0.014(3) 0.324(3) 0.067(15) Uiso 1 1 d D . .
H35 H 0.4893(19) 0.220(3) 0.263(2) 0.035(10) Uiso 1 1 d D . .
H37 H 0.4983(16) 0.367(3) 0.4510(16) 0.019(8) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C7 1.421(5) . ?
C1 C2 1.422(5) . ?
C1 Zr1 2.327(3) . ?
C1 H1 0.91(2) . ?
C2 C3 1.419(5) . ?
C2 Zr1 2.339(3) . ?
C2 H2 0.91(2) . ?
C3 C4 1.407(6) . ?
C3 Zr1 2.363(3) . ?
C3 H3 0.91(2) . ?
C4 C5 1.429(6) . ?
C4 Zr1 2.348(3) . ?
C4 H4 0.91(2) . ?
C5 C6 1.422(7) . ?
C5 Zr1 2.341(4) . ?
C5 H5 0.91(2) . ?
C6 C7 1.413(6) . ?
C6 Zr1 2.327(3) . ?
C6 H6 0.91(2) . ?
C7 Zr1 2.328(4) . ?
C7 H7 0.91(2) . ?
C8 C9 1.413(5) . ?
C8 C12 1.422(4) . ?
C8 Zr1 2.482(3) . ?
C8 H8 0.90(3) . ?
C9 C10 1.416(5) . ?
C9 C23 1.519(4) . ?
C9 Zr1 2.515(3) . ?
C10 C11 1.420(4) . ?
C10 Zr1 2.491(3) . ?
C10 H10 0.89(3) . ?
C11 C12 1.429(5) . ?
C11 C13 1.509(4) . ?
C11 Zr1 2.511(2) . ?
C12 C18 1.509(4) . ?
C12 Zr1 2.496(3) . ?
C13 C14 1.529(5) . ?
C13 C17 1.546(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(4) . ?
C18 C22 1.547(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.540(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(4) . ?
C23 C27 1.535(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.524(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.538(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C34 1.416(5) . ?
C28 C29 1.418(6) . ?
C28 Zr2 2.324(3) . ?
C28 H28 0.89(2) . ?
C29 C30 1.421(6) . ?
C29 Zr2 2.330(4) . ?
C29 H29 0.89(2) . ?
C30 C31 1.423(6) . ?
C30 Zr2 2.338(3) . ?
C30 H30 0.90(2) . ?
C31 C32 1.422(6) . ?
C31 Zr2 2.349(4) . ?
C31 H31 0.91(2) . ?
C32 C33 1.416(6) . ?
C32 Zr2 2.356(3) . ?
C32 H32 0.90(2) . ?
C33 C34 1.426(6) . ?
C33 Zr2 2.351(3) . ?
C33 H33 0.89(2) . ?
C34 Zr2 2.339(3) . ?
C34 H34 0.90(2) . ?
C35 C39 1.417(4) . ?
C35 C36 1.426(6) . ?
C35 Zr2 2.501(3) . ?
C35 H35 0.88(3) . ?
C36 C37 1.411(5) . ?
C36 C50 1.501(5) . ?
C36 Zr2 2.508(3) . ?
C37 C38 1.419(4) . ?
C37 Zr2 2.485(3) . ?
C37 H37 0.86(3) . ?
C38 C39 1.413(5) . ?
C38 C40 1.512(4) . ?
C38 Zr2 2.504(3) . ?
C39 C45 1.517(4) . ?
C39 Zr2 2.506(3) . ?
C40 C41 1.527(4) . ?
C40 C44 1.540(4) . ?
C40 H40 1.0000 . ?
C41 C42 1.541(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.525(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.531(4) . ?
C45 C49 1.532(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.521(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.505(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.454(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.381(10) . ?
C50 C54 1.461(6) . ?
C50 C51A 1.474(7) . ?
C50 H50 1.0000 . ?
C50 H50A 1.0000 . ?
C51 C52 1.515(12) . ?
C51 H50A 1.0810 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.507(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51A C52A 1.519(7) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53 1.476(8) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53 C54 1.544(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
C7 C1 C2 128.3(3) . . ?
C7 C1 Zr1 72.2(2) . . ?
C2 C1 Zr1 72.7(2) . . ?
C7 C1 H1 112(2) . . ?
C2 C1 H1 119(2) . . ?
Zr1 C1 H1 125(2) . . ?
C3 C2 C1 128.8(4) . . ?
C3 C2 Zr1 73.4(2) . . ?
C1 C2 Zr1 71.81(19) . . ?
C3 C2 H2 114(3) . . ?
C1 C2 H2 116(3) . . ?
Zr1 C2 H2 123(3) . . ?
C4 C3 C2 128.5(4) . . ?
C4 C3 Zr1 72.0(2) . . ?
C2 C3 Zr1 71.5(2) . . ?
C4 C3 H3 119(3) . . ?
C2 C3 H3 112(3) . . ?
Zr1 C3 H3 126(3) . . ?
C3 C4 C5 129.0(4) . . ?
C3 C4 Zr1 73.2(2) . . ?
C5 C4 Zr1 72.0(2) . . ?
C3 C4 H4 120(3) . . ?
C5 C4 H4 111(3) . . ?
Zr1 C4 H4 127(3) . . ?
C6 C5 C4 127.8(4) . . ?
C6 C5 Zr1 71.7(2) . . ?
C4 C5 Zr1 72.5(2) . . ?
C6 C5 H5 116(3) . . ?
C4 C5 H5 116(3) . . ?
Zr1 C5 H5 130(3) . . ?
C7 C6 C5 129.1(3) . . ?
C7 C6 Zr1 72.4(2) . . ?
C5 C6 Zr1 72.8(2) . . ?
C7 C6 H6 112(3) . . ?
C5 C6 H6 119(3) . . ?
Zr1 C6 H6 127(3) . . ?
C6 C7 C1 128.4(3) . . ?
C6 C7 Zr1 72.3(2) . . ?
C1 C7 Zr1 72.2(2) . . ?
C6 C7 H7 114(3) . . ?
C1 C7 H7 117(3) . . ?
Zr1 C7 H7 126(3) . . ?
C9 C8 C12 109.5(3) . . ?
C9 C8 Zr1 74.86(19) . . ?
C12 C8 Zr1 73.96(17) . . ?
C9 C8 H8 127(2) . . ?
C12 C8 H8 123(2) . . ?
Zr1 C8 H8 114(2) . . ?
C8 C9 C10 106.6(3) . . ?
C8 C9 C23 127.3(3) . . ?
C10 C9 C23 126.0(3) . . ?
C8 C9 Zr1 72.29(17) . . ?
C10 C9 Zr1 72.65(17) . . ?
C23 C9 Zr1 122.51(19) . . ?
C9 C10 C11 109.4(3) . . ?
C9 C10 Zr1 74.48(16) . . ?
C11 C10 Zr1 74.26(15) . . ?
C9 C10 H10 123(2) . . ?
C11 C10 H10 127(2) . . ?
Zr1 C10 H10 125(2) . . ?
C10 C11 C12 107.3(2) . . ?
C10 C11 C13 127.3(3) . . ?
C12 C11 C13 125.3(3) . . ?
C10 C11 Zr1 72.77(15) . . ?
C12 C11 Zr1 72.87(15) . . ?
C13 C11 Zr1 123.16(18) . . ?
C8 C12 C11 107.1(3) . . ?
C8 C12 C18 127.2(3) . . ?
C11 C12 C18 125.7(3) . . ?
C8 C12 Zr1 72.84(17) . . ?
C11 C12 Zr1 73.97(16) . . ?
C18 C12 Zr1 120.13(19) . . ?
C11 C13 C14 116.8(3) . . ?
C11 C13 C17 113.3(2) . . ?
C14 C13 C17 101.6(3) . . ?
C11 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C17 C13 H13 108.2 . . ?
C13 C14 C15 105.6(3) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 C14 106.5(3) . . ?
C16 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 105.5(3) . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C13 102.9(3) . . ?
C16 C17 H17A 111.2 . . ?
C13 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C13 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C12 C18 C19 116.4(2) . . ?
C12 C18 C22 113.3(2) . . ?
C19 C18 C22 102.3(2) . . ?
C12 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C22 C18 H18 108.1 . . ?
C20 C19 C18 103.4(2) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C19 C20 C21 105.0(3) . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C20 C21 C22 106.6(3) . . ?
C20 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C18 104.7(3) . . ?
C21 C22 H22A 110.8 . . ?
C18 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C18 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C9 C23 C24 114.3(3) . . ?
C9 C23 C27 116.3(2) . . ?
C24 C23 C27 102.5(2) . . ?
C9 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C27 C23 H23 107.8 . . ?
C25 C24 C23 106.5(3) . . ?
C25 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 C26 106.5(3) . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 104.4(3) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C23 C27 C26 102.9(3) . . ?
C23 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C23 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C6 Zr1 C1 66.50(14) . . ?
C6 Zr1 C7 35.34(15) . . ?
C1 Zr1 C7 35.55(14) . . ?
C6 Zr1 C2 85.97(13) . . ?
C1 Zr1 C2 35.48(13) . . ?
C7 Zr1 C2 66.50(12) . . ?
C6 Zr1 C5 35.46(17) . . ?
C1 Zr1 C5 86.32(15) . . ?
C7 Zr1 C5 66.48(17) . . ?
C2 Zr1 C5 85.89(14) . . ?
C6 Zr1 C4 66.41(14) . . ?
C1 Zr1 C4 85.92(12) . . ?
C7 Zr1 C4 86.02(13) . . ?
C2 Zr1 C4 65.79(14) . . ?
C5 Zr1 C4 35.48(15) . . ?
C6 Zr1 C3 85.56(12) . . ?
C1 Zr1 C3 66.22(13) . . ?
C7 Zr1 C3 85.76(12) . . ?
C2 Zr1 C3 35.12(12) . . ?
C5 Zr1 C3 65.91(13) . . ?
C4 Zr1 C3 34.75(14) . . ?
C6 Zr1 C8 136.70(12) . . ?
C1 Zr1 C8 102.32(12) . . ?
C7 Zr1 C8 113.30(13) . . ?
C2 Zr1 C8 109.05(12) . . ?
C5 Zr1 C8 163.92(11) . . ?
C4 Zr1 C8 156.87(12) . . ?
C3 Zr1 C8 129.94(11) . . ?
C6 Zr1 C10 127.56(12) . . ?
C1 Zr1 C10 156.55(12) . . ?
C7 Zr1 C10 145.28(11) . . ?
C2 Zr1 C10 145.52(11) . . ?
C5 Zr1 C10 115.94(13) . . ?
C4 Zr1 C10 116.29(12) . . ?
C3 Zr1 C10 127.99(12) . . ?
C8 Zr1 C10 54.30(11) . . ?
C6 Zr1 C12 106.66(11) . . ?
C1 Zr1 C12 105.50(11) . . ?
C7 Zr1 C12 96.30(12) . . ?
C2 Zr1 C12 130.10(12) . . ?
C5 Zr1 C12 131.56(13) . . ?
C4 Zr1 C12 163.42(12) . . ?
C3 Zr1 C12 161.60(12) . . ?
C8 Zr1 C12 33.19(10) . . ?
C10 Zr1 C12 54.78(10) . . ?
C6 Zr1 C11 102.50(11) . . ?
C1 Zr1 C11 135.14(13) . . ?
C7 Zr1 C11 112.31(11) . . ?
C2 Zr1 C11 162.75(12) . . ?
C5 Zr1 C11 109.77(12) . . ?
C4 Zr1 C11 131.34(13) . . ?
C3 Zr1 C11 158.64(12) . . ?
C8 Zr1 C11 54.68(9) . . ?
C10 Zr1 C11 32.97(10) . . ?
C12 Zr1 C11 33.16(11) . . ?
C6 Zr1 C9 157.34(11) . . ?
C1 Zr1 C9 127.63(12) . . ?
C7 Zr1 C9 146.15(13) . . ?
C2 Zr1 C9 115.75(11) . . ?
C5 Zr1 C9 144.90(14) . . ?
C4 Zr1 C9 126.80(12) . . ?
C3 Zr1 C9 115.71(11) . . ?
C8 Zr1 C9 32.85(12) . . ?
C10 Zr1 C9 32.86(10) . . ?
C12 Zr1 C9 55.05(10) . . ?
C11 Zr1 C9 54.84(9) . . ?
C34 C28 C29 128.9(4) . . ?
C34 C28 Zr2 72.90(19) . . ?
C29 C28 Zr2 72.5(2) . . ?
C34 C28 H28 117(2) . . ?
C29 C28 H28 113(2) . . ?
Zr2 C28 H28 128(2) . . ?
C28 C29 C30 128.4(4) . . ?
C28 C29 Zr2 72.0(2) . . ?
C30 C29 Zr2 72.6(2) . . ?
C28 C29 H29 113(3) . . ?
C30 C29 H29 117(3) . . ?
Zr2 C29 H29 121(3) . . ?
C29 C30 C31 128.8(3) . . ?
C29 C30 Zr2 71.9(2) . . ?
C31 C30 Zr2 72.8(2) . . ?
C29 C30 H30 113(3) . . ?
C31 C30 H30 117(3) . . ?
Zr2 C30 H30 125(2) . . ?
C32 C31 C30 128.2(4) . . ?
C32 C31 Zr2 72.7(2) . . ?
C30 C31 Zr2 71.9(2) . . ?
C32 C31 H31 112(3) . . ?
C30 C31 H31 120(3) . . ?
Zr2 C31 H31 125(3) . . ?
C33 C32 C31 128.8(4) . . ?
C33 C32 Zr2 72.3(2) . . ?
C31 C32 Zr2 72.2(2) . . ?
C33 C32 H32 117(2) . . ?
C31 C32 H32 114(2) . . ?
Zr2 C32 H32 130(2) . . ?
C32 C33 C34 128.5(4) . . ?
C32 C33 Zr2 72.7(2) . . ?
C34 C33 Zr2 71.8(2) . . ?
C32 C33 H33 112(3) . . ?
C34 C33 H33 118(3) . . ?
Zr2 C33 H33 125(3) . . ?
C28 C34 C33 128.4(4) . . ?
C28 C34 Zr2 71.74(19) . . ?
C33 C34 Zr2 72.8(2) . . ?
C28 C34 H34 115(3) . . ?
C33 C34 H34 116(3) . . ?
Zr2 C34 H34 126(3) . . ?
C39 C35 C36 109.1(3) . . ?
C39 C35 Zr2 73.73(18) . . ?
C36 C35 Zr2 73.72(19) . . ?
C39 C35 H35 127(3) . . ?
C36 C35 H35 124(3) . . ?
Zr2 C35 H35 118(3) . . ?
C37 C36 C35 106.8(3) . . ?
C37 C36 C50 127.0(4) . . ?
C35 C36 C50 125.8(3) . . ?
C37 C36 Zr2 72.68(17) . . ?
C35 C36 Zr2 73.20(18) . . ?
C50 C36 Zr2 125.4(3) . . ?
C36 C37 C38 108.6(3) . . ?
C36 C37 Zr2 74.49(17) . . ?
C38 C37 Zr2 74.22(16) . . ?
C36 C37 H37 123(2) . . ?
C38 C37 H37 128(2) . . ?
Zr2 C37 H37 122(2) . . ?
C39 C38 C37 108.4(3) . . ?
C39 C38 C40 125.3(3) . . ?
C37 C38 C40 125.9(3) . . ?
C39 C38 Zr2 73.68(15) . . ?
C37 C38 Zr2 72.73(16) . . ?
C40 C38 Zr2 125.64(19) . . ?
C38 C39 C35 107.1(3) . . ?
C38 C39 C45 126.1(3) . . ?
C35 C39 C45 126.5(3) . . ?
C38 C39 Zr2 73.55(16) . . ?
C35 C39 Zr2 73.38(18) . . ?
C45 C39 Zr2 123.3(2) . . ?
C38 C40 C41 117.9(3) . . ?
C38 C40 C44 112.4(2) . . ?
C41 C40 C44 102.0(2) . . ?
C38 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C44 C40 H40 108.0 . . ?
C40 C41 C42 104.6(3) . . ?
C40 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 106.2(3) . . ?
C43 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 106.2(3) . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C40 103.8(3) . . ?
C43 C44 H44A 111.0 . . ?
C40 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
C40 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C39 C45 C46 112.6(3) . . ?
C39 C45 C49 116.4(3) . . ?
C46 C45 C49 104.7(3) . . ?
C39 C45 H45 107.6 . . ?
C46 C45 H45 107.6 . . ?
C49 C45 H45 107.6 . . ?
C47 C46 C45 105.4(3) . . ?
C47 C46 H46A 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C48 C47 C46 103.7(3) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 109.0(4) . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 C45 107.9(3) . . ?
C48 C49 H49A 110.1 . . ?
C45 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
C45 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C51 C50 C54 111.3(6) . . ?
C51 C50 C51A 53.5(6) . . ?
C54 C50 C51A 105.5(4) . . ?
C51 C50 C36 128.6(6) . . ?
C54 C50 C36 119.0(4) . . ?
C51A C50 C36 117.6(4) . . ?
C51 C50 H50 93.5 . . ?
C54 C50 H50 93.5 . . ?
C51A C50 H50 40.0 . . ?
C36 C50 H50 93.5 . . ?
C51 C50 H50A 51.0 . . ?
C54 C50 H50A 104.4 . . ?
C51A C50 H50A 104.3 . . ?
C36 C50 H50A 104.3 . . ?
H50 C50 H50A 143.9 . . ?
C50 C51 C52 109.1(9) . . ?
C50 C51 H50A 46.0 . . ?
C52 C51 H50A 118.5 . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
H50A C51 H51A 130.7 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H50A C51 H51B 64.4 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 104.6(8) . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C50 C51A C52A 104.5(4) . . ?
C50 C51A H51C 110.8 . . ?
C52A C51A H51C 110.8 . . ?
C50 C51A H51D 110.8 . . ?
C52A C51A H51D 110.8 . . ?
H51C C51A H51D 108.9 . . ?
C53 C52A C51A 107.3(4) . . ?
C53 C52A H52C 110.3 . . ?
C51A C52A H52C 110.3 . . ?
C53 C52A H52D 110.3 . . ?
C51A C52A H52D 110.3 . . ?
H52C C52A H52D 108.5 . . ?
C52A C53 C52 35.2(6) . . ?
C52A C53 C54 105.2(4) . . ?
C52 C53 C54 107.3(5) . . ?
C52A C53 H53A 78.8 . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52A C53 H53B 137.8 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
C52A C53 H53C 110.7 . . ?
C52 C53 H53C 135.5 . . ?
C54 C53 H53C 110.7 . . ?
H53A C53 H53C 33.8 . . ?
H53B C53 H53C 77.3 . . ?
C52A C53 H53D 110.7 . . ?
C52 C53 H53D 77.6 . . ?
C54 C53 H53D 110.7 . . ?
H53A C53 H53D 133.2 . . ?
H53B C53 H53D 34.7 . . ?
H53C C53 H53D 108.8 . . ?
C50 C54 C53 104.0(4) . . ?
C50 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C50 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C28 Zr2 C29 35.49(14) . . ?
C28 Zr2 C30 66.51(13) . . ?
C29 Zr2 C30 35.46(15) . . ?
C28 Zr2 C34 35.36(13) . . ?
C29 Zr2 C34 66.44(13) . . ?
C30 Zr2 C34 86.03(13) . . ?
C28 Zr2 C31 86.18(14) . . ?
C29 Zr2 C31 66.48(13) . . ?
C30 Zr2 C31 35.34(15) . . ?
C34 Zr2 C31 85.97(13) . . ?
C28 Zr2 C33 66.36(13) . . ?
C29 Zr2 C33 86.02(13) . . ?
C30 Zr2 C33 85.74(13) . . ?
C34 Zr2 C33 35.40(14) . . ?
C31 Zr2 C33 66.00(13) . . ?
C28 Zr2 C32 85.85(13) . . ?
C29 Zr2 C32 85.89(13) . . ?
C30 Zr2 C32 66.07(14) . . ?
C34 Zr2 C32 66.11(13) . . ?
C31 Zr2 C32 35.18(14) . . ?
C33 Zr2 C32 35.03(14) . . ?
C28 Zr2 C37 156.11(12) . . ?
C29 Zr2 C37 148.39(12) . . ?
C30 Zr2 C37 130.52(11) . . ?
C34 Zr2 C37 142.22(12) . . ?
C31 Zr2 C37 117.36(12) . . ?
C33 Zr2 C37 125.03(12) . . ?
C32 Zr2 C37 115.44(12) . . ?
C28 Zr2 C35 101.76(12) . . ?
C29 Zr2 C35 114.46(14) . . ?
C30 Zr2 C35 139.31(13) . . ?
C34 Zr2 C35 106.63(12) . . ?
C31 Zr2 C35 166.81(11) . . ?
C33 Zr2 C35 126.78(13) . . ?
C32 Zr2 C35 154.48(12) . . ?
C37 Zr2 C35 54.36(11) . . ?
C28 Zr2 C38 136.33(12) . . ?
C29 Zr2 C38 115.34(12) . . ?
C30 Zr2 C38 106.36(10) . . ?
C34 Zr2 C38 160.38(12) . . ?
C31 Zr2 C38 113.00(11) . . ?
C33 Zr2 C38 156.93(12) . . ?
C32 Zr2 C38 132.60(12) . . ?
C37 Zr2 C38 33.05(10) . . ?
C35 Zr2 C38 54.12(10) . . ?
C28 Zr2 C39 106.36(12) . . ?
C29 Zr2 C39 98.89(12) . . ?
C30 Zr2 C39 110.18(12) . . ?
C34 Zr2 C39 128.91(12) . . ?
C31 Zr2 C39 134.79(11) . . ?
C33 Zr2 C39 158.84(13) . . ?
C32 Zr2 C39 164.93(12) . . ?
C37 Zr2 C39 54.80(10) . . ?
C35 Zr2 C39 32.89(10) . . ?
C38 Zr2 C39 32.77(10) . . ?
C28 Zr2 C36 126.25(13) . . ?
C29 Zr2 C36 147.46(15) . . ?
C30 Zr2 C36 160.96(10) . . ?
C34 Zr2 C36 112.44(12) . . ?
C31 Zr2 C36 145.09(15) . . ?
C33 Zr2 C36 111.85(12) . . ?
C32 Zr2 C36 124.57(13) . . ?
C37 Zr2 C36 32.83(11) . . ?
C35 Zr2 C36 33.08(13) . . ?
C38 Zr2 C36 54.61(9) . . ?
C39 Zr2 C36 55.01(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        62.78
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 1012757'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11241o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Zr'
_chemical_formula_weight         359.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   13.8451(1)
_cell_length_b                   15.7176(1)
_cell_length_c                   31.7801(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6915.72(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31644
_cell_measurement_theta_min      3.1341
_cell_measurement_theta_max      62.5689

_exptl_crystal_description       Prism
_exptl_crystal_colour            Violet
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    5.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56677
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.24
_diffrn_reflns_theta_max         62.66
_reflns_number_total             5527
_reflns_number_gt                5013
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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 w=1/[σ²(Fo²)+(0.0273P)²+2.2501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5527
_refine_ls_number_parameters     455
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          1.170
_refine_ls_shift/su_mean         0.068

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
C1 C 0.81979(15) 0.24822(19) 0.43668(7) 0.0498(7) Uani 1 1 d . . .
H1 H 0.7654 0.2687 0.4518 0.060 Uiso 1 1 calc R . .
C2 C 0.83096(17) 0.15961(18) 0.43555(7) 0.0510(7) Uani 1 1 d . . .
H2 H 0.7828 0.1283 0.4501 0.061 Uiso 1 1 calc R . .
C3 C 0.9014(2) 0.11099(15) 0.41645(8) 0.0520(7) Uani 1 1 d . . .
H3 H 0.8952 0.0512 0.4200 0.062 Uiso 1 1 calc R . .
C4 C 0.97982(19) 0.13754(18) 0.39287(7) 0.0553(7) Uani 1 1 d . . .
H4 H 1.0200 0.0933 0.3824 0.066 Uiso 1 1 calc R . .
C5 C 1.00844(16) 0.2200(2) 0.38223(7) 0.0562(8) Uani 1 1 d . . .
H5 H 1.0647 0.2240 0.3652 0.067 Uiso 1 1 calc R . .
C6 C 0.9646(2) 0.29881(17) 0.39346(7) 0.0565(8) Uani 1 1 d . . .
H6 H 0.9955 0.3488 0.3835 0.068 Uiso 1 1 calc R . .
C7 C 0.8794(2) 0.31109(15) 0.41808(7) 0.0536(7) Uani 1 1 d . . .
H7 H 0.8604 0.3685 0.4225 0.064 Uiso 1 1 calc R . .
C8 C 1.15407(12) 0.22775(11) 0.47298(5) 0.0210(4) Uani 1 1 d . . .
H8 H 1.2000 0.2245 0.4508 0.025 Uiso 1 1 calc R . .
C9 C 1.11154(12) 0.30335(11) 0.48822(5) 0.0217(4) Uani 1 1 d . . .
C10 C 1.04775(12) 0.28011(11) 0.52177(5) 0.0212(4) Uani 1 1 d . . .
C11 C 1.05063(12) 0.18950(11) 0.52570(5) 0.0208(4) Uani 1 1 d . . .
C12 C 1.11752(11) 0.15763(11) 0.49586(5) 0.0209(4) Uani 1 1 d . . .
C13 C 1.13385(14) 0.39112(12) 0.47170(6) 0.0303(4) Uani 1 1 d . . .
H13A H 1.1818 0.4184 0.4899 0.046 Uiso 1 1 calc R . .
H13B H 1.0746 0.4253 0.4714 0.046 Uiso 1 1 calc R . .
H13C H 1.1596 0.3867 0.4431 0.046 Uiso 1 1 calc R . .
C14 C 1.15071(14) 0.06650(11) 0.49058(6) 0.0298(4) Uani 1 1 d . . .
H14A H 1.1824 0.0600 0.4632 0.045 Uiso 1 1 calc R . .
H14B H 1.0948 0.0284 0.4921 0.045 Uiso 1 1 calc R . .
H14C H 1.1964 0.0521 0.5130 0.045 Uiso 1 1 calc R . .
C15 C 0.99278(13) 0.33981(12) 0.55096(6) 0.0248(4) Uani 1 1 d . . .
H15 H 0.9666 0.3039 0.5743 0.030 Uiso 1 1 calc R . .
C16 C 1.05886(14) 0.40641(12) 0.57154(6) 0.0320(4) Uani 1 1 d . . .
H16A H 1.0816 0.4465 0.5501 0.048 Uiso 1 1 calc R . .
H16B H 1.1144 0.3779 0.5845 0.048 Uiso 1 1 calc R . .
H16C H 1.0227 0.4373 0.5932 0.048 Uiso 1 1 calc R . .
C17 C 0.90589(13) 0.38281(12) 0.53013(6) 0.0285(4) Uani 1 1 d . . .
H17A H 0.9280 0.4175 0.5064 0.043 Uiso 1 1 calc R . .
H17B H 0.8732 0.4192 0.5507 0.043 Uiso 1 1 calc R . .
H17C H 0.8609 0.3393 0.5200 0.043 Uiso 1 1 calc R . .
C18 C 0.99976(13) 0.13253(11) 0.55751(5) 0.0243(4) Uani 1 1 d . . .
H18 H 1.0110 0.0726 0.5481 0.029 Uiso 1 1 calc R . .
C19 C 0.89045(13) 0.14444(12) 0.55972(6) 0.0287(4) Uani 1 1 d . . .
H19A H 0.8758 0.2005 0.5716 0.043 Uiso 1 1 calc R . .
H19B H 0.8624 0.1002 0.5777 0.043 Uiso 1 1 calc R . .
H19C H 0.8630 0.1402 0.5314 0.043 Uiso 1 1 calc R . .
C20 C 1.04645(15) 0.14064(13) 0.60107(6) 0.0342(4) Uani 1 1 d . . .
H20A H 1.1159 0.1296 0.5988 0.051 Uiso 1 1 calc R . .
H20B H 1.0172 0.0992 0.6203 0.051 Uiso 1 1 calc R . .
H20C H 1.0361 0.1983 0.6119 0.051 Uiso 1 1 calc R . .
Zr1 Zr 0.981323(10) 0.218559(10) 0.453930(4) 0.02082(5) Uani 1 1 d . . .
C21 C 0.7686(13) 0.0489(14) 0.1300(6) 0.055(7) Uani 0.590(16) 1 d PD A 1
H21 H 0.7177 0.0263 0.1134 0.067 Uiso 0.590(16) 1 calc PR A 1
C22 C 0.7739(14) 0.1382(14) 0.1319(6) 0.057(8) Uani 0.590(16) 1 d PD A 1
H22 H 0.7237 0.1679 0.1178 0.068 Uiso 0.590(16) 1 calc PR A 1
C23 C 0.8436(14) 0.1898(9) 0.1520(6) 0.052(8) Uani 0.590(16) 1 d PD A 1
H23 H 0.8366 0.2493 0.1477 0.062 Uiso 0.590(16) 1 calc PR A 1
C24 C 0.9224(15) 0.1653(12) 0.1776(7) 0.048(6) Uani 0.590(16) 1 d PD A 1
H24 H 0.9591 0.2094 0.1903 0.058 Uiso 0.590(16) 1 calc PR A 1
C25 C 0.9510(9) 0.0811(10) 0.1859(4) 0.039(7) Uani 0.590(16) 1 d PD A 1
H25 H 1.0091 0.0770 0.2017 0.047 Uiso 0.590(16) 1 calc PR A 1
C26 C 0.9107(15) 0.0021(12) 0.1755(7) 0.051(5) Uani 0.590(16) 1 d PD A 1
H26 H 0.9409 -0.0470 0.1871 0.062 Uiso 0.590(16) 1 calc PR A 1
C27 C 0.8295(16) -0.0114(13) 0.1496(7) 0.052(7) Uani 0.590(16) 1 d PD A 1
H27 H 0.8134 -0.0693 0.1445 0.063 Uiso 0.590(16) 1 calc PR A 1
C21A C 0.764(2) 0.100(2) 0.1265(10) 0.070(13) Uani 0.410(16) 1 d PD A 2
H21A H 0.7109 0.1033 0.1076 0.085 Uiso 0.410(16) 1 calc PR A 2
C22A C 0.803(2) 0.177(2) 0.1399(9) 0.067(16) Uani 0.410(16) 1 d PD A 2
H22A H 0.7707 0.2272 0.1309 0.081 Uiso 0.410(16) 1 calc PR A 2
C23A C 0.884(2) 0.1871(17) 0.1652(9) 0.072(16) Uani 0.410(16) 1 d PD A 2
H23A H 0.9011 0.2446 0.1705 0.087 Uiso 0.410(16) 1 calc PR A 2
C24A C 0.9433(15) 0.127(3) 0.1841(8) 0.067(17) Uani 0.410(16) 1 d PD A 2
H24A H 0.9960 0.1499 0.1995 0.081 Uiso 0.410(16) 1 calc PR A 2
C25A C 0.9376(19) 0.039(2) 0.1837(9) 0.078(18) Uani 0.410(16) 1 d PD A 2
H25A H 0.9850 0.0085 0.1993 0.094 Uiso 0.410(16) 1 calc PR A 2
C26A C 0.869(3) -0.0093(17) 0.1625(9) 0.076(13) Uani 0.410(16) 1 d PD A 2
H26A H 0.8745 -0.0692 0.1658 0.091 Uiso 0.410(16) 1 calc PR A 2
C27A C 0.7936(19) 0.0181(19) 0.1372(9) 0.062(14) Uani 0.410(16) 1 d PD A 2
H27A H 0.7559 -0.0263 0.1253 0.075 Uiso 0.410(16) 1 calc PR A 2
C28 C 0.60919(12) 0.09623(11) 0.21642(5) 0.0199(3) Uani 1 1 d . . .
H28 H 0.5648 0.1023 0.1938 0.024 Uiso 1 1 calc R . .
C29 C 0.65172(11) 0.16394(11) 0.23915(5) 0.0206(4) Uani 1 1 d . . .
C30 C 0.71314(11) 0.12723(11) 0.27034(5) 0.0198(4) Uani 1 1 d . . .
C31 C 0.70760(11) 0.03686(11) 0.26626(5) 0.0193(3) Uani 1 1 d . . .
C32 C 0.64328(12) 0.01800(11) 0.23267(5) 0.0208(4) Uani 1 1 d . . .
C33 C 0.62763(14) 0.25662(11) 0.23168(6) 0.0288(4) Uani 1 1 d . . .
H33A H 0.6025 0.2637 0.2031 0.043 Uiso 1 1 calc R . .
H33B H 0.6861 0.2911 0.2351 0.043 Uiso 1 1 calc R . .
H33C H 0.5787 0.2751 0.2520 0.043 Uiso 1 1 calc R . .
C34 C 0.61253(14) -0.06915(11) 0.21779(6) 0.0295(4) Uani 1 1 d . . .
H34A H 0.6693 -0.1062 0.2157 0.044 Uiso 1 1 calc R . .
H34B H 0.5818 -0.0643 0.1901 0.044 Uiso 1 1 calc R . .
H34C H 0.5665 -0.0935 0.2379 0.044 Uiso 1 1 calc R . .
C35 C 0.76817(13) 0.17435(11) 0.30461(5) 0.0231(4) Uani 1 1 d . . .
H35 H 0.7971 0.1300 0.3233 0.028 Uiso 1 1 calc R . .
C36 C 0.70016(14) 0.22737(12) 0.33209(6) 0.0303(4) Uani 1 1 d . . .
H36A H 0.6750 0.2753 0.3157 0.045 Uiso 1 1 calc R . .
H36B H 0.7356 0.2490 0.3565 0.045 Uiso 1 1 calc R . .
H36C H 0.6463 0.1918 0.3416 0.045 Uiso 1 1 calc R . .
C37 C 0.85209(13) 0.22811(12) 0.28792(6) 0.0296(4) Uani 1 1 d . . .
H37A H 0.8984 0.1912 0.2734 0.044 Uiso 1 1 calc R . .
H37B H 0.8842 0.2567 0.3115 0.044 Uiso 1 1 calc R . .
H37C H 0.8273 0.2708 0.2682 0.044 Uiso 1 1 calc R . .
C38 C 0.75291(13) -0.03076(11) 0.29419(5) 0.0235(4) Uani 1 1 d . . .
H38 H 0.7369 -0.0868 0.2810 0.028 Uiso 1 1 calc R . .
C39 C 0.86294(13) -0.02715(12) 0.29721(6) 0.0295(4) Uani 1 1 d . . .
H39A H 0.8907 -0.0268 0.2688 0.044 Uiso 1 1 calc R . .
H39B H 0.8865 -0.0770 0.3126 0.044 Uiso 1 1 calc R . .
H39C H 0.8823 0.0247 0.3121 0.044 Uiso 1 1 calc R . .
C40 C 0.70627(14) -0.03137(13) 0.33798(6) 0.0328(4) Uani 1 1 d . . .
H40A H 0.7218 0.0217 0.3526 0.049 Uiso 1 1 calc R . .
H40B H 0.7311 -0.0797 0.3542 0.049 Uiso 1 1 calc R . .
H40C H 0.6360 -0.0365 0.3351 0.049 Uiso 1 1 calc R . .
Zr2 Zr 0.783904(10) 0.090891(10) 0.199419(4) 0.02192(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.402(4) . ?
C1 C7 1.417(4) . ?
C1 Zr1 2.349(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 Zr1 2.352(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 Zr1 2.345(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 Zr1 2.321(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(4) . ?
C5 Zr1 2.310(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(4) . ?
C6 Zr1 2.310(2) . ?
C6 H6 0.9500 . ?
C7 Zr1 2.325(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(2) . ?
C8 C12 1.414(2) . ?
C8 Zr1 2.4714(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.432(2) . ?
C9 C13 1.508(2) . ?
C9 Zr1 2.4928(17) . ?
C10 C11 1.430(2) . ?
C10 C15 1.523(2) . ?
C10 Zr1 2.5358(16) . ?
C11 C12 1.417(2) . ?
C11 C18 1.523(2) . ?
C11 Zr1 2.5164(16) . ?
C12 C14 1.514(2) . ?
C12 Zr1 2.4998(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.530(2) . ?
C15 C16 1.537(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.527(2) . ?
C18 C20 1.533(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.406(14) . ?
C21 C27 1.414(13) . ?
C21 Zr2 2.313(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(13) . ?
C22 Zr2 2.274(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(13) . ?
C23 Zr2 2.317(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(13) . ?
C24 Zr2 2.35(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(14) . ?
C25 Zr2 2.357(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(13) . ?
C26 Zr2 2.37(2) . ?
C26 H26 0.9500 . ?
C27 Zr2 2.34(2) . ?
C27 H27 0.9500 . ?
C21A C27A 1.389(16) . ?
C21A C22A 1.393(16) . ?
C21A Zr2 2.34(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.389(15) . ?
C22A Zr2 2.34(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(15) . ?
C23A Zr2 2.32(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.393(14) . ?
C24A Zr2 2.331(18) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.386(15) . ?
C25A Zr2 2.33(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.386(16) . ?
C26A Zr2 2.29(2) . ?
C26A H26A 0.9500 . ?
C27A Zr2 2.29(2) . ?
C27A H27A 0.9500 . ?
C28 C29 1.415(2) . ?
C28 C32 1.415(2) . ?
C28 Zr2 2.4800(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(2) . ?
C29 C33 1.513(2) . ?
C29 Zr2 2.5024(16) . ?
C30 C31 1.428(3) . ?
C30 C35 1.522(2) . ?
C30 Zr2 2.5231(16) . ?
C31 C32 1.421(2) . ?
C31 C38 1.520(2) . ?
C31 Zr2 2.5198(16) . ?
C32 C34 1.510(2) . ?
C32 Zr2 2.4940(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(2) . ?
C35 C37 1.531(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.527(2) . ?
C38 C40 1.534(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C2 C1 C7 128.2(2) . . ?
C2 C1 Zr1 72.77(12) . . ?
C7 C1 Zr1 71.42(12) . . ?
C2 C1 H1 115.9 . . ?
C7 C1 H1 115.9 . . ?
Zr1 C1 H1 134.7 . . ?
C3 C2 C1 129.8(2) . . ?
C3 C2 Zr1 72.65(13) . . ?
C1 C2 Zr1 72.54(12) . . ?
C3 C2 H2 115.1 . . ?
C1 C2 H2 115.1 . . ?
Zr1 C2 H2 134.8 . . ?
C2 C3 C4 128.7(2) . . ?
C2 C3 Zr1 73.19(13) . . ?
C4 C3 Zr1 71.79(14) . . ?
C2 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
Zr1 C3 H3 134.1 . . ?
C3 C4 C5 129.3(2) . . ?
C3 C4 Zr1 73.72(13) . . ?
C5 C4 Zr1 72.00(13) . . ?
C3 C4 H4 115.3 . . ?
C5 C4 H4 115.3 . . ?
Zr1 C4 H4 133.5 . . ?
C4 C5 C6 128.7(2) . . ?
C4 C5 Zr1 72.90(13) . . ?
C6 C5 Zr1 72.06(13) . . ?
C4 C5 H5 115.7 . . ?
C6 C5 H5 115.7 . . ?
Zr1 C5 H5 134.1 . . ?
C5 C6 C7 127.3(2) . . ?
C5 C6 Zr1 72.00(13) . . ?
C7 C6 Zr1 72.61(12) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
Zr1 C6 H6 133.2 . . ?
C1 C7 C6 128.0(2) . . ?
C1 C7 Zr1 73.30(12) . . ?
C6 C7 Zr1 71.49(12) . . ?
C1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
Zr1 C7 H7 133.6 . . ?
C9 C8 C12 109.28(15) . . ?
C9 C8 Zr1 74.31(10) . . ?
C12 C8 Zr1 74.58(9) . . ?
C9 C8 H8 125.4 . . ?
C12 C8 H8 125.4 . . ?
Zr1 C8 H8 117.6 . . ?
C8 C9 C10 107.34(15) . . ?
C8 C9 C13 124.40(16) . . ?
C10 C9 C13 128.24(16) . . ?
C8 C9 Zr1 72.65(10) . . ?
C10 C9 Zr1 75.11(9) . . ?
C13 C9 Zr1 119.02(12) . . ?
C11 C10 C9 107.57(15) . . ?
C11 C10 C15 125.04(15) . . ?
C9 C10 C15 127.19(16) . . ?
C11 C10 Zr1 72.81(9) . . ?
C9 C10 Zr1 71.81(9) . . ?
C15 C10 Zr1 124.86(11) . . ?
C12 C11 C10 108.17(15) . . ?
C12 C11 C18 122.58(15) . . ?
C10 C11 C18 129.10(16) . . ?
C12 C11 Zr1 72.95(9) . . ?
C10 C11 Zr1 74.30(9) . . ?
C18 C11 Zr1 122.14(11) . . ?
C8 C12 C11 107.61(15) . . ?
C8 C12 C14 124.87(16) . . ?
C11 C12 C14 127.40(16) . . ?
C8 C12 Zr1 72.37(9) . . ?
C11 C12 Zr1 74.24(9) . . ?
C14 C12 Zr1 122.17(12) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 C17 113.68(15) . . ?
C10 C15 C16 112.43(15) . . ?
C17 C15 C16 110.56(15) . . ?
C10 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 C19 114.64(15) . . ?
C11 C18 C20 110.82(15) . . ?
C19 C18 C20 111.48(15) . . ?
C11 C18 H18 106.4 . . ?
C19 C18 H18 106.4 . . ?
C20 C18 H18 106.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 Zr1 C6 35.94(10) . . ?
C5 Zr1 C4 35.10(10) . . ?
C6 Zr1 C4 66.63(10) . . ?
C5 Zr1 C7 67.00(9) . . ?
C6 Zr1 C7 35.90(10) . . ?
C4 Zr1 C7 85.88(8) . . ?
C5 Zr1 C3 65.33(10) . . ?
C6 Zr1 C3 85.64(8) . . ?
C4 Zr1 C3 34.49(10) . . ?
C7 Zr1 C3 85.17(8) . . ?
C5 Zr1 C1 85.56(8) . . ?
C6 Zr1 C1 66.56(9) . . ?
C4 Zr1 C1 84.56(8) . . ?
C7 Zr1 C1 35.28(10) . . ?
C3 Zr1 C1 64.88(9) . . ?
C5 Zr1 C2 84.41(8) . . ?
C6 Zr1 C2 85.40(8) . . ?
C4 Zr1 C2 64.43(10) . . ?
C7 Zr1 C2 65.64(9) . . ?
C3 Zr1 C2 34.16(9) . . ?
C1 Zr1 C2 34.69(10) . . ?
C5 Zr1 C8 94.81(7) . . ?
C6 Zr1 C8 105.59(7) . . ?
C4 Zr1 C8 104.21(7) . . ?
C7 Zr1 C8 132.14(8) . . ?
C3 Zr1 C8 128.54(8) . . ?
C1 Zr1 C8 165.20(8) . . ?
C2 Zr1 C8 160.10(8) . . ?
C5 Zr1 C9 107.98(8) . . ?
C6 Zr1 C9 98.29(7) . . ?
C4 Zr1 C9 131.70(8) . . ?
C7 Zr1 C9 108.59(7) . . ?
C3 Zr1 C9 161.54(8) . . ?
C1 Zr1 C9 133.19(8) . . ?
C2 Zr1 C9 163.57(8) . . ?
C8 Zr1 C9 33.04(6) . . ?
C5 Zr1 C12 114.02(7) . . ?
C6 Zr1 C12 136.74(8) . . ?
C4 Zr1 C12 104.02(7) . . ?
C7 Zr1 C12 163.50(8) . . ?
C3 Zr1 C12 110.51(7) . . ?
C1 Zr1 C12 156.70(8) . . ?
C2 Zr1 C12 130.47(8) . . ?
C8 Zr1 C12 33.05(6) . . ?
C9 Zr1 C12 54.98(6) . . ?
C5 Zr1 C11 146.52(7) . . ?
C6 Zr1 C11 153.03(7) . . ?
C4 Zr1 C11 131.43(7) . . ?
C7 Zr1 C11 142.11(7) . . ?
C3 Zr1 C11 120.62(7) . . ?
C1 Zr1 C11 127.63(7) . . ?
C2 Zr1 C11 119.41(7) . . ?
C8 Zr1 C11 54.52(6) . . ?
C9 Zr1 C11 54.90(5) . . ?
C12 Zr1 C11 32.82(6) . . ?
C5 Zr1 C10 140.92(8) . . ?
C6 Zr1 C10 122.36(7) . . ?
C4 Zr1 C10 157.42(7) . . ?
C7 Zr1 C10 113.46(7) . . ?
C3 Zr1 C10 151.38(7) . . ?
C1 Zr1 C10 117.90(7) . . ?
C2 Zr1 C10 133.03(7) . . ?
C8 Zr1 C10 54.44(5) . . ?
C9 Zr1 C10 33.07(6) . . ?
C12 Zr1 C10 54.50(5) . . ?
C11 Zr1 C10 32.88(6) . . ?
C22 C21 C27 128.3(16) . . ?
C22 C21 Zr2 70.6(11) . . ?
C27 C21 Zr2 73.5(14) . . ?
C22 C21 H21 115.8 . . ?
C27 C21 H21 115.8 . . ?
Zr2 C21 H21 131.9 . . ?
C21 C22 C23 128.9(14) . . ?
C21 C22 Zr2 73.7(11) . . ?
C23 C22 Zr2 73.7(10) . . ?
C21 C22 H22 115.5 . . ?
C23 C22 H22 115.5 . . ?
Zr2 C22 H22 134.4 . . ?
C22 C23 C24 129.0(15) . . ?
C22 C23 Zr2 70.4(10) . . ?
C24 C23 Zr2 73.6(12) . . ?
C22 C23 H23 115.3 . . ?
C24 C23 H23 115.6 . . ?
Zr2 C23 H23 133.3 . . ?
C25 C24 C23 125.6(17) . . ?
C25 C24 Zr2 72.9(12) . . ?
C23 C24 Zr2 71.1(12) . . ?
C25 C24 H24 117.2 . . ?
C23 C24 H24 117.2 . . ?
Zr2 C24 H24 133.5 . . ?
C26 C25 C24 132.7(15) . . ?
C26 C25 Zr2 73.1(11) . . ?
C24 C25 Zr2 72.3(12) . . ?
C26 C25 H25 113.6 . . ?
C24 C25 H25 113.7 . . ?
Zr2 C25 H25 137.5 . . ?
C25 C26 C27 126.1(18) . . ?
C25 C26 Zr2 72.4(11) . . ?
C27 C26 Zr2 71.7(16) . . ?
C25 C26 H26 116.9 . . ?
C27 C26 H26 117.0 . . ?
Zr2 C26 H26 132.5 . . ?
C26 C27 C21 129(2) . . ?
C26 C27 Zr2 73.5(16) . . ?
C21 C27 Zr2 71.1(13) . . ?
C26 C27 H27 115.3 . . ?
C21 C27 H27 115.5 . . ?
Zr2 C27 H27 136.3 . . ?
C27A C21A C22A 128(3) . . ?
C27A C21A Zr2 70.5(15) . . ?
C22A C21A Zr2 73(2) . . ?
C27A C21A H21A 116.0 . . ?
C22A C21A H21A 116.0 . . ?
Zr2 C21A H21A 133.5 . . ?
C23A C22A C21A 126(3) . . ?
C23A C22A Zr2 71.8(17) . . ?
C21A C22A Zr2 73(2) . . ?
C23A C22A H22A 117.1 . . ?
C21A C22A H22A 116.9 . . ?
Zr2 C22A H22A 134.0 . . ?
C24A C23A C22A 131(2) . . ?
C24A C23A Zr2 73.1(12) . . ?
C22A C23A Zr2 73.4(18) . . ?
C24A C23A H23A 115.0 . . ?
C22A C23A H23A 114.4 . . ?
Zr2 C23A H23A 133.4 . . ?
C23A C24A C25A 129.8(18) . . ?
C23A C24A Zr2 72.1(12) . . ?
C25A C24A Zr2 72.8(11) . . ?
C23A C24A H24A 115.1 . . ?
C25A C24A H24A 115.1 . . ?
Zr2 C24A H24A 135.5 . . ?
C26A C25A C24A 125.9(18) . . ?
C26A C25A Zr2 70.8(13) . . ?
C24A C25A Zr2 72.5(11) . . ?
C26A C25A H25A 117.1 . . ?
C24A C25A H25A 117.0 . . ?
Zr2 C25A H25A 133.4 . . ?
C27A C26A C25A 128.9(18) . . ?
C27A C26A Zr2 72.3(13) . . ?
C25A C26A Zr2 74.3(13) . . ?
C27A C26A H26A 115.7 . . ?
C25A C26A H26A 115.4 . . ?
Zr2 C26A H26A 132.5 . . ?
C26A C27A C21A 130.7(19) . . ?
C26A C27A Zr2 72.5(12) . . ?
C21A C27A Zr2 74.5(16) . . ?
C26A C27A H27A 114.4 . . ?
C21A C27A H27A 114.9 . . ?
Zr2 C27A H27A 133.0 . . ?
C29 C28 C32 109.18(15) . . ?
C29 C28 Zr2 74.38(9) . . ?
C32 C28 Zr2 74.02(9) . . ?
C29 C28 H28 125.4 . . ?
C32 C28 H28 125.4 . . ?
Zr2 C28 H28 118.0 . . ?
C28 C29 C30 107.36(14) . . ?
C28 C29 C33 123.54(15) . . ?
C30 C29 C33 128.99(16) . . ?
C28 C29 Zr2 72.64(9) . . ?
C30 C29 Zr2 74.29(9) . . ?
C33 C29 Zr2 121.59(12) . . ?
C29 C30 C31 107.87(14) . . ?
C29 C30 C35 126.76(15) . . ?
C31 C30 C35 125.16(15) . . ?
C29 C30 Zr2 72.70(9) . . ?
C31 C30 Zr2 73.42(9) . . ?
C35 C30 Zr2 123.72(11) . . ?
C32 C31 C30 108.01(15) . . ?
C32 C31 C38 123.45(15) . . ?
C30 C31 C38 128.32(15) . . ?
C32 C31 Zr2 72.54(9) . . ?
C30 C31 Zr2 73.67(9) . . ?
C38 C31 Zr2 123.70(11) . . ?
C28 C32 C31 107.58(15) . . ?
C28 C32 C34 125.44(15) . . ?
C31 C32 C34 126.93(16) . . ?
C28 C32 Zr2 72.93(9) . . ?
C31 C32 Zr2 74.53(9) . . ?
C34 C32 Zr2 120.26(12) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 C36 111.43(15) . . ?
C30 C35 C37 113.62(14) . . ?
C36 C35 C37 111.34(15) . . ?
C30 C35 H35 106.7 . . ?
C36 C35 H35 106.7 . . ?
C37 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 C39 114.97(14) . . ?
C31 C38 C40 111.12(15) . . ?
C39 C38 C40 111.30(15) . . ?
C31 C38 H38 106.3 . . ?
C39 C38 H38 106.3 . . ?
C40 C38 H38 106.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 Zr2 C27A 49.6(7) . . ?
C22 Zr2 C26A 76.9(7) . . ?
C27A Zr2 C26A 35.2(4) . . ?
C22 Zr2 C21 35.7(3) . . ?
C27A Zr2 C21 16.0(6) . . ?
C26A Zr2 C21 50.4(7) . . ?
C22 Zr2 C23 35.8(3) . . ?
C27A Zr2 C23 75.7(7) . . ?
C26A Zr2 C23 86.8(7) . . ?
C21 Zr2 C23 66.7(5) . . ?
C22 Zr2 C23A 51.8(6) . . ?
C27A Zr2 C23A 83.5(8) . . ?
C26A Zr2 C23A 84.4(8) . . ?
C21 Zr2 C23A 78.1(7) . . ?
C23 Zr2 C23A 17.3(6) . . ?
C22 Zr2 C24A 77.3(7) . . ?
C27A Zr2 C24A 83.4(7) . . ?
C26A Zr2 C24A 64.8(6) . . ?
C21 Zr2 C24A 87.5(7) . . ?
C23 Zr2 C24A 50.4(7) . . ?
C23A Zr2 C24A 34.7(4) . . ?
C22 Zr2 C25A 88.2(7) . . ?
C27A Zr2 C25A 65.5(6) . . ?
C26A Zr2 C25A 34.9(4) . . ?
C21 Zr2 C25A 77.2(8) . . ?
C23 Zr2 C25A 76.8(6) . . ?
C23A Zr2 C25A 65.5(6) . . ?
C24A Zr2 C25A 34.7(3) . . ?
C22 Zr2 C21A 16.0(7) . . ?
C27A Zr2 C21A 34.9(4) . . ?
C26A Zr2 C21A 66.0(7) . . ?
C21 Zr2 C21A 20.0(6) . . ?
C23 Zr2 C21A 50.1(8) . . ?
C23A Zr2 C21A 64.3(9) . . ?
C24A Zr2 C21A 83.6(10) . . ?
C25A Zr2 C21A 85.1(9) . . ?
C22 Zr2 C22A 19.2(6) . . ?
C27A Zr2 C22A 65.4(8) . . ?
C26A Zr2 C22A 85.7(9) . . ?
C21 Zr2 C22A 53.4(6) . . ?
C23 Zr2 C22A 17.6(5) . . ?
C23A Zr2 C22A 34.7(4) . . ?
C24A Zr2 C22A 65.4(7) . . ?
C25A Zr2 C22A 85.9(8) . . ?
C21A Zr2 C22A 34.7(4) . . ?
C22 Zr2 C27 66.6(6) . . ?
C27A Zr2 C27 19.4(6) . . ?
C26A Zr2 C27 17.0(7) . . ?
C21 Zr2 C27 35.3(3) . . ?
C23 Zr2 C27 85.7(7) . . ?
C23A Zr2 C27 88.3(8) . . ?
C24A Zr2 C27 76.8(7) . . ?
C25A Zr2 C27 50.8(8) . . ?
C21A Zr2 C27 53.3(6) . . ?
C22A Zr2 C27 79.6(8) . . ?
C22 Zr2 C24 67.0(5) . . ?
C27A Zr2 C24 86.9(7) . . ?
C26A Zr2 C24 76.8(8) . . ?
C21 Zr2 C24 86.3(7) . . ?
C23 Zr2 C24 35.3(3) . . ?
C23A Zr2 C24 18.4(7) . . ?
C24A Zr2 C24 17.1(7) . . ?
C25A Zr2 C24 50.8(7) . . ?
C21A Zr2 C24 76.9(9) . . ?
C22A Zr2 C24 51.9(6) . . ?
C27 Zr2 C24 85.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        62.66
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 1012758'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_12129o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H36 Si Zr'
_chemical_formula_weight         431.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c a'

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

_cell_length_a                   14.3913(2)
_cell_length_b                   14.1131(2)
_cell_length_c                   21.5608(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4379.13(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11050
_cell_measurement_theta_min      3.0682
_cell_measurement_theta_max      62.5848

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14566
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         62.68
_reflns_number_total             1838
_reflns_number_gt                1758
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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 w=1/[σ²(Fo²)+(0.0510P)²+4.0190P] where P=(Fo²+2Fc²)/3'
_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         1838
_refine_ls_number_parameters     130
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0489(2) 0.1329(2) 0.79585(11) 0.0472(7) Uani 1 1 d D . .
H1 H 1.0774 0.0779 0.8127 0.057 Uiso 1 1 calc RD . .
C2 C 1.1099(2) 0.2027(3) 0.77438(13) 0.0546(8) Uani 1 1 d D . .
H2 H 1.1741 0.1890 0.7794 0.065 Uiso 1 1 calc RD . .
C3 C 1.0899(3) 0.2903(2) 0.74641(15) 0.0645(9) Uani 1 1 d D . .
H3 H 1.1421 0.3274 0.7347 0.077 Uiso 1 1 calc RD . .
C4 C 1.0000 0.3309(3) 0.7332(2) 0.0755(19) Uani 1 2 d SD . .
H4 H 1.0000 0.3912 0.7136 0.091 Uiso 1 2 calc SRD . .
C8 C 1.0000 0.2047(2) 0.58174(14) 0.0231(6) Uani 1 2 d S . .
C9 C 0.91987(14) 0.14708(14) 0.59475(9) 0.0229(4) Uani 1 1 d . . .
C10 C 0.95021(14) 0.05720(14) 0.61676(9) 0.0215(4) Uani 1 1 d . . .
C13 C 0.81998(16) 0.17583(14) 0.58181(12) 0.0305(5) Uani 1 1 d . . .
H13A H 0.7830 0.1193 0.5726 0.046 Uiso 1 1 calc R . .
H13B H 0.8183 0.2190 0.5462 0.046 Uiso 1 1 calc R . .
H13C H 0.7942 0.2078 0.6183 0.046 Uiso 1 1 calc R . .
C15 C 0.89116(15) -0.02912(15) 0.63176(10) 0.0282(5) Uani 1 1 d . . .
H15 H 0.9323 -0.0741 0.6548 0.034 Uiso 1 1 calc R . .
C16 C 0.80710(17) -0.01116(18) 0.67341(12) 0.0373(6) Uani 1 1 d . . .
H16A H 0.8274 0.0201 0.7117 0.056 Uiso 1 1 calc R . .
H16B H 0.7773 -0.0716 0.6836 0.056 Uiso 1 1 calc R . .
H16C H 0.7626 0.0296 0.6517 0.056 Uiso 1 1 calc R . .
C17 C 0.86170(18) -0.07979(17) 0.57229(12) 0.0405(6) Uani 1 1 d . . .
H17A H 0.8171 -0.0403 0.5497 0.061 Uiso 1 1 calc R . .
H17B H 0.8327 -0.1405 0.5828 0.061 Uiso 1 1 calc R . .
H17C H 0.9164 -0.0910 0.5463 0.061 Uiso 1 1 calc R . .
C21 C 1.1030(2) 0.39808(19) 0.57057(19) 0.0643(9) Uani 1 1 d . . .
H21A H 1.1562 0.3810 0.5445 0.096 Uiso 1 1 calc R . .
H21B H 1.1178 0.3850 0.6141 0.096 Uiso 1 1 calc R . .
H21C H 1.0893 0.4657 0.5655 0.096 Uiso 1 1 calc R . .
C22 C 1.0000 0.3165(3) 0.4613(2) 0.086(2) Uani 1 2 d SD . .
H22A H 1.0000 0.377(3) 0.440(3) 0.129 Uiso 1 2 d SD . .
H22B H 1.044(3) 0.278(3) 0.439(2) 0.129 Uiso 1 1 d D . .
Si1 Si 1.0000 0.32710(5) 0.54696(5) 0.0288(2) Uani 1 2 d S . .
Zr1 Zr 1.0000 0.177746(17) 0.695786(11) 0.02689(14) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.399(5) . ?
C1 C1 1.407(6) 11_755 ?
C1 Zr1 2.356(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(5) . ?
C2 Zr1 2.345(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.444(4) . ?
C3 Zr1 2.322(3) . ?
C3 H3 0.9500 . ?
C4 C3 1.444(4) 11_755 ?
C4 Zr1 2.308(4) . ?
C4 H4 0.9500 . ?
C8 C9 1.439(3) 11_755 ?
C8 C9 1.439(3) . ?
C8 Si1 1.883(3) . ?
C8 Zr1 2.488(3) . ?
C9 C10 1.423(3) . ?
C9 C13 1.520(3) . ?
C9 Zr1 2.502(2) . ?
C10 C10 1.433(4) 11_755 ?
C10 C15 1.520(3) . ?
C10 Zr1 2.5121(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.528(3) . ?
C15 C17 1.528(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 Si1 1.860(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.852(5) . ?
C22 H22A 0.97(2) . ?
C22 H22B 0.963(19) . ?
Si1 C21 1.860(3) 11_755 ?
Zr1 C3 2.322(3) 11_755 ?
Zr1 C2 2.345(3) 11_755 ?
Zr1 C1 2.356(3) 11_755 ?
Zr1 C9 2.502(2) 11_755 ?
Zr1 C10 2.5121(19) 11_755 ?

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
C2 C1 C1 128.88(18) . 11_755 ?
C2 C1 Zr1 72.24(16) . . ?
C1 C1 Zr1 72.63(7) 11_755 . ?
C2 C1 H1 115.6 . . ?
C1 C1 H1 115.6 11_755 . ?
Zr1 C1 H1 134.4 . . ?
C1 C2 C3 129.3(3) . . ?
C1 C2 Zr1 73.13(16) . . ?
C3 C2 Zr1 71.58(16) . . ?
C1 C2 H2 115.3 . . ?
C3 C2 H2 115.3 . . ?
Zr1 C2 H2 135.1 . . ?
C2 C3 C4 128.1(3) . . ?
C2 C3 Zr1 73.38(16) . . ?
C4 C3 Zr1 71.30(19) . . ?
C2 C3 H3 115.9 . . ?
C4 C3 H3 115.9 . . ?
Zr1 C3 H3 133.9 . . ?
C3 C4 C3 127.4(4) 11_755 . ?
C3 C4 Zr1 72.35(18) 11_755 . ?
C3 C4 Zr1 72.35(18) . . ?
C3 C4 H4 116.3 11_755 . ?
C3 C4 H4 116.3 . . ?
Zr1 C4 H4 133.1 . . ?
C9 C8 C9 106.6(2) 11_755 . ?
C9 C8 Si1 126.59(13) 11_755 . ?
C9 C8 Si1 126.59(12) . . ?
C9 C8 Zr1 73.79(14) 11_755 . ?
C9 C8 Zr1 73.79(14) . . ?
Si1 C8 Zr1 122.26(14) . . ?
C10 C9 C8 108.84(18) . . ?
C10 C9 C13 126.12(18) . . ?
C8 C9 C13 124.86(19) . . ?
C10 C9 Zr1 73.89(11) . . ?
C8 C9 Zr1 72.70(14) . . ?
C13 C9 Zr1 123.34(15) . . ?
C9 C10 C10 107.87(11) . 11_755 ?
C9 C10 C15 127.87(18) . . ?
C10 C10 C15 123.99(11) 11_755 . ?
C9 C10 Zr1 73.14(11) . . ?
C10 C10 Zr1 73.43(5) 11_755 . ?
C15 C10 Zr1 123.91(13) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C15 C16 115.76(18) . . ?
C10 C15 C17 110.58(18) . . ?
C16 C15 C17 110.56(19) . . ?
C10 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 113(4) . . ?
Si1 C22 H22B 123(3) . . ?
H22A C22 H22B 105(5) . . ?
C22 Si1 C21 108.43(15) . . ?
C22 Si1 C21 108.43(15) . 11_755 ?
C21 Si1 C21 105.7(2) . 11_755 ?
C22 Si1 C8 108.84(16) . . ?
C21 Si1 C8 112.64(10) . . ?
C21 Si1 C8 112.64(11) 11_755 . ?
C4 Zr1 C3 36.35(11) . . ?
C4 Zr1 C3 36.35(11) . 11_755 ?
C3 Zr1 C3 67.77(19) . 11_755 ?
C4 Zr1 C2 66.82(12) . . ?
C3 Zr1 C2 35.04(13) . . ?
C3 Zr1 C2 86.19(12) 11_755 . ?
C4 Zr1 C2 66.82(12) . 11_755 ?
C3 Zr1 C2 86.19(12) . 11_755 ?
C3 Zr1 C2 35.04(13) 11_755 11_755 ?
C2 Zr1 C2 84.85(15) . 11_755 ?
C4 Zr1 C1 86.09(14) . . ?
C3 Zr1 C1 65.61(12) . . ?
C3 Zr1 C1 85.41(11) 11_755 . ?
C2 Zr1 C1 34.63(12) . . ?
C2 Zr1 C1 65.17(10) 11_755 . ?
C4 Zr1 C1 86.09(14) . 11_755 ?
C3 Zr1 C1 85.41(11) . 11_755 ?
C3 Zr1 C1 65.60(12) 11_755 11_755 ?
C2 Zr1 C1 65.17(10) . 11_755 ?
C2 Zr1 C1 34.63(12) 11_755 11_755 ?
C1 Zr1 C1 34.75(15) . 11_755 ?
C4 Zr1 C8 101.67(14) . . ?
C3 Zr1 C8 111.10(10) . . ?
C3 Zr1 C8 111.10(10) 11_755 . ?
C2 Zr1 C8 133.73(8) . . ?
C2 Zr1 C8 133.73(8) 11_755 . ?
C1 Zr1 C8 161.10(8) . . ?
C1 Zr1 C8 161.10(8) 11_755 . ?
C4 Zr1 C9 117.80(11) . . ?
C3 Zr1 C9 141.67(11) . . ?
C3 Zr1 C9 105.70(10) 11_755 . ?
C2 Zr1 C9 165.01(9) . . ?
C2 Zr1 C9 110.13(8) 11_755 . ?
C1 Zr1 C9 152.65(10) . . ?
C1 Zr1 C9 127.81(9) 11_755 . ?
C8 Zr1 C9 33.51(6) . . ?
C4 Zr1 C9 117.80(11) . 11_755 ?
C3 Zr1 C9 105.70(10) . 11_755 ?
C3 Zr1 C9 141.67(11) 11_755 11_755 ?
C2 Zr1 C9 110.13(8) . 11_755 ?
C2 Zr1 C9 165.01(9) 11_755 11_755 ?
C1 Zr1 C9 127.81(9) . 11_755 ?
C1 Zr1 C9 152.65(10) 11_755 11_755 ?
C8 Zr1 C9 33.51(6) . 11_755 ?
C9 Zr1 C9 54.88(9) . 11_755 ?
C4 Zr1 C10 150.65(11) . . ?
C3 Zr1 C10 160.26(10) . . ?
C3 Zr1 C10 128.55(10) 11_755 . ?
C2 Zr1 C10 141.67(10) . . ?
C2 Zr1 C10 113.55(9) 11_755 . ?
C1 Zr1 C10 121.61(9) . . ?
C1 Zr1 C10 110.72(9) 11_755 . ?
C8 Zr1 C10 55.48(8) . . ?
C9 Zr1 C10 32.97(6) . . ?
C9 Zr1 C10 54.82(7) 11_755 . ?
C4 Zr1 C10 150.65(11) . 11_755 ?
C3 Zr1 C10 128.55(10) . 11_755 ?
C3 Zr1 C10 160.26(10) 11_755 11_755 ?
C2 Zr1 C10 113.55(9) . 11_755 ?
C2 Zr1 C10 141.67(10) 11_755 11_755 ?
C1 Zr1 C10 110.72(9) . 11_755 ?
C1 Zr1 C10 121.61(9) 11_755 11_755 ?
C8 Zr1 C10 55.48(8) . 11_755 ?
C9 Zr1 C10 54.82(7) . 11_755 ?
C9 Zr1 C10 32.97(6) 11_755 11_755 ?
C10 Zr1 C10 33.14(9) . 11_755 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        62.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1012759'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_atag52

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H26'
_chemical_formula_weight         446.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   24.3208(8)
_cell_length_b                   6.2097(2)
_cell_length_c                   31.4383(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.649(3)
_cell_angle_gamma                90.00
_cell_volume                     4738.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39682
_cell_measurement_theta_min      3.2529
_cell_measurement_theta_max      75.8568

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 

;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96315
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         76.05
_reflns_number_total             9855
_reflns_number_gt                8912
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The hydrogens at C1 and C1' were refined freely. Other hydrogens were
 included using a riding model starting from calculated positions.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+1.9166P] where P=(Fo²+2Fc²)/3'
_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         9855
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.35103(4) 0.73538(19) 0.65412(3) 0.0182(2) Uani 1 1 d . . .
H1 H 0.3386(5) 0.882(2) 0.6455(4) 0.013(3) Uiso 1 1 d . . .
C2 C 0.32438(4) 0.57408(18) 0.62283(3) 0.0185(2) Uani 1 1 d . . .
C3 C 0.36400(4) 0.48287(18) 0.60023(3) 0.0181(2) Uani 1 1 d . . .
C4 C 0.41856(4) 0.57232(18) 0.61468(3) 0.0179(2) Uani 1 1 d . . .
C5 C 0.41204(4) 0.71633(18) 0.64645(3) 0.0183(2) Uani 1 1 d . . .
C11 C 0.33748(4) 0.70061(19) 0.70017(4) 0.0188(2) Uani 1 1 d . . .
C12 C 0.31518(5) 0.8636(2) 0.72406(4) 0.0226(2) Uani 1 1 d . . .
H12 H 0.3075 1.0002 0.7114 0.027 Uiso 1 1 calc R . .
C13 C 0.30395(5) 0.8283(2) 0.76647(4) 0.0277(3) Uani 1 1 d . . .
H13 H 0.2887 0.9405 0.7826 0.033 Uiso 1 1 calc R . .
C14 C 0.31501(5) 0.6298(2) 0.78506(4) 0.0284(3) Uani 1 1 d . . .
H14 H 0.3078 0.6063 0.8140 0.034 Uiso 1 1 calc R . .
C15 C 0.33662(5) 0.4651(2) 0.76138(4) 0.0272(3) Uani 1 1 d . . .
H15 H 0.3437 0.3281 0.7740 0.033 Uiso 1 1 calc R . .
C16 C 0.34781(5) 0.5010(2) 0.71920(4) 0.0226(2) Uani 1 1 d . . .
H16 H 0.3627 0.3880 0.7031 0.027 Uiso 1 1 calc R . .
C21 C 0.26438(4) 0.53754(19) 0.61931(3) 0.0185(2) Uani 1 1 d . . .
C22 C 0.22801(5) 0.7030(2) 0.62899(4) 0.0220(2) Uani 1 1 d . . .
H22 H 0.2423 0.8391 0.6380 0.026 Uiso 1 1 calc R . .
C23 C 0.17130(5) 0.6712(2) 0.62571(4) 0.0247(2) Uani 1 1 d . . .
H23 H 0.1473 0.7857 0.6322 0.030 Uiso 1 1 calc R . .
C24 C 0.14955(5) 0.4733(2) 0.61295(4) 0.0244(2) Uani 1 1 d . . .
H24 H 0.1108 0.4517 0.6107 0.029 Uiso 1 1 calc R . .
C25 C 0.18487(5) 0.3071(2) 0.60349(4) 0.0234(2) Uani 1 1 d . . .
H25 H 0.1702 0.1713 0.5947 0.028 Uiso 1 1 calc R . .
C26 C 0.24168(5) 0.33741(19) 0.60678(4) 0.0207(2) Uani 1 1 d . . .
H26 H 0.2654 0.2216 0.6005 0.025 Uiso 1 1 calc R . .
C31 C 0.35559(4) 0.33035(19) 0.56392(3) 0.0186(2) Uani 1 1 d . . .
C32 C 0.32720(5) 0.3954(2) 0.52601(4) 0.0223(2) Uani 1 1 d . . .
H32 H 0.3130 0.5376 0.5234 0.027 Uiso 1 1 calc R . .
C33 C 0.31969(5) 0.2516(2) 0.49196(4) 0.0265(3) Uani 1 1 d . . .
H33 H 0.3010 0.2973 0.4661 0.032 Uiso 1 1 calc R . .
C34 C 0.33941(5) 0.0429(2) 0.49580(4) 0.0278(3) Uani 1 1 d . . .
H34 H 0.3339 -0.0547 0.4727 0.033 Uiso 1 1 calc R . .
C35 C 0.36716(5) -0.0236(2) 0.53329(4) 0.0253(2) Uani 1 1 d . . .
H35 H 0.3805 -0.1670 0.5360 0.030 Uiso 1 1 calc R . .
C36 C 0.37547(5) 0.1201(2) 0.56704(4) 0.0214(2) Uani 1 1 d . . .
H36 H 0.3950 0.0743 0.5926 0.026 Uiso 1 1 calc R . .
C41 C 0.46995(4) 0.52811(19) 0.59252(3) 0.0189(2) Uani 1 1 d . . .
C42 C 0.49237(5) 0.6907(2) 0.56824(4) 0.0229(2) Uani 1 1 d . . .
H42 H 0.4757 0.8292 0.5672 0.027 Uiso 1 1 calc R . .
C43 C 0.53873(5) 0.6523(2) 0.54561(4) 0.0264(3) Uani 1 1 d . . .
H43 H 0.5536 0.7641 0.5292 0.032 Uiso 1 1 calc R . .
C44 C 0.56322(5) 0.4507(2) 0.54707(4) 0.0265(3) Uani 1 1 d . . .
H44 H 0.5946 0.4237 0.5314 0.032 Uiso 1 1 calc R . .
C45 C 0.54188(5) 0.2889(2) 0.57135(4) 0.0259(3) Uani 1 1 d . . .
H45 H 0.5589 0.1510 0.5725 0.031 Uiso 1 1 calc R . .
C46 C 0.49563(5) 0.3270(2) 0.59416(4) 0.0225(2) Uani 1 1 d . . .
H46 H 0.4814 0.2153 0.6110 0.027 Uiso 1 1 calc R . .
C51 C 0.45394(4) 0.84708(19) 0.67027(3) 0.0192(2) Uani 1 1 d . . .
C52 C 0.44016(5) 1.0495(2) 0.68592(4) 0.0227(2) Uani 1 1 d . . .
H52 H 0.4035 1.1006 0.6812 0.027 Uiso 1 1 calc R . .
C53 C 0.47901(5) 1.1777(2) 0.70835(4) 0.0269(3) Uani 1 1 d . . .
H53 H 0.4688 1.3150 0.7186 0.032 Uiso 1 1 calc R . .
C54 C 0.53263(5) 1.1049(2) 0.71576(4) 0.0284(3) Uani 1 1 d . . .
H54 H 0.5594 1.1920 0.7309 0.034 Uiso 1 1 calc R . .
C55 C 0.54688(5) 0.9028(2) 0.70084(4) 0.0274(3) Uani 1 1 d . . .
H55 H 0.5835 0.8517 0.7061 0.033 Uiso 1 1 calc R . .
C56 C 0.50822(5) 0.7748(2) 0.67832(4) 0.0233(2) Uani 1 1 d . . .
H56 H 0.5187 0.6373 0.6683 0.028 Uiso 1 1 calc R . .
C1' C 0.34989(4) 0.85695(18) 0.14989(3) 0.0173(2) Uani 1 1 d . . .
H1' H 0.3368(5) 1.011(2) 0.1406(4) 0.020(3) Uiso 1 1 d . . .
C2' C 0.32086(4) 0.69729(18) 0.11967(3) 0.0174(2) Uani 1 1 d . . .
C3' C 0.35839(4) 0.60359(18) 0.09531(3) 0.0174(2) Uani 1 1 d . . .
C4' C 0.41389(4) 0.69052(18) 0.10768(3) 0.0172(2) Uani 1 1 d . . .
C5' C 0.40994(4) 0.83480(18) 0.13986(3) 0.0174(2) Uani 1 1 d . . .
C11' C 0.33841(4) 0.81948(18) 0.19626(3) 0.0173(2) Uani 1 1 d . . .
C12' C 0.31643(5) 0.9798(2) 0.22101(4) 0.0210(2) Uani 1 1 d . . .
H12' H 0.3090 1.1181 0.2091 0.025 Uiso 1 1 calc R . .
C13' C 0.30521(5) 0.9389(2) 0.26323(4) 0.0246(2) Uani 1 1 d . . .
H13' H 0.2902 1.0490 0.2799 0.030 Uiso 1 1 calc R . .
C14' C 0.31605(5) 0.7376(2) 0.28070(4) 0.0255(3) Uani 1 1 d . . .
H14' H 0.3086 0.7100 0.3095 0.031 Uiso 1 1 calc R . .
C15' C 0.33769(5) 0.5763(2) 0.25627(4) 0.0253(2) Uani 1 1 d . . .
H15' H 0.3449 0.4379 0.2682 0.030 Uiso 1 1 calc R . .
C16' C 0.34880(5) 0.61761(19) 0.21432(4) 0.0215(2) Uani 1 1 d . . .
H16' H 0.3637 0.5068 0.1977 0.026 Uiso 1 1 calc R . .
C21' C 0.26109(4) 0.66021(19) 0.12008(3) 0.0183(2) Uani 1 1 d . . .
C22' C 0.22594(5) 0.8278(2) 0.13086(4) 0.0216(2) Uani 1 1 d . . .
H22' H 0.2409 0.9662 0.1374 0.026 Uiso 1 1 calc R . .
C23' C 0.16947(5) 0.7948(2) 0.13218(4) 0.0248(3) Uani 1 1 d . . .
H23' H 0.1462 0.9104 0.1394 0.030 Uiso 1 1 calc R . .
C24' C 0.14707(5) 0.5934(2) 0.12304(4) 0.0252(3) Uani 1 1 d . . .
H24' H 0.1085 0.5708 0.1238 0.030 Uiso 1 1 calc R . .
C25' C 0.18139(5) 0.4249(2) 0.11271(4) 0.0233(2) Uani 1 1 d . . .
H25' H 0.1662 0.2865 0.1066 0.028 Uiso 1 1 calc R . .
C26' C 0.23775(5) 0.4574(2) 0.11123(4) 0.0207(2) Uani 1 1 d . . .
H26' H 0.2608 0.3409 0.1041 0.025 Uiso 1 1 calc R . .
C31' C 0.34545(4) 0.45105(18) 0.05957(3) 0.0174(2) Uani 1 1 d . . .
C32' C 0.31020(4) 0.51490(19) 0.02502(4) 0.0202(2) Uani 1 1 d . . .
H32' H 0.2964 0.6581 0.0238 0.024 Uiso 1 1 calc R . .
C33' C 0.29505(5) 0.3706(2) -0.00758(4) 0.0232(2) Uani 1 1 d . . .
H33' H 0.2710 0.4157 -0.0308 0.028 Uiso 1 1 calc R . .
C34' C 0.31506(5) 0.1610(2) -0.00618(4) 0.0246(3) Uani 1 1 d . . .
H34' H 0.3045 0.0624 -0.0283 0.030 Uiso 1 1 calc R . .
C35' C 0.35059(5) 0.0963(2) 0.02784(4) 0.0233(2) Uani 1 1 d . . .
H35' H 0.3645 -0.0466 0.0289 0.028 Uiso 1 1 calc R . .
C36' C 0.36582(4) 0.24035(19) 0.06039(4) 0.0202(2) Uani 1 1 d . . .
H36' H 0.3903 0.1951 0.0834 0.024 Uiso 1 1 calc R . .
C41' C 0.46392(4) 0.64705(19) 0.08399(3) 0.0176(2) Uani 1 1 d . . .
C42' C 0.48529(5) 0.81249(19) 0.05986(4) 0.0205(2) Uani 1 1 d . . .
H42' H 0.4679 0.9495 0.0590 0.025 Uiso 1 1 calc R . .
C43' C 0.53180(5) 0.7791(2) 0.03710(4) 0.0238(2) Uani 1 1 d . . .
H43' H 0.5459 0.8930 0.0208 0.029 Uiso 1 1 calc R . .
C44' C 0.55762(5) 0.5797(2) 0.03816(4) 0.0246(2) Uani 1 1 d . . .
H44' H 0.5892 0.5563 0.0225 0.029 Uiso 1 1 calc R . .
C45' C 0.53702(5) 0.4149(2) 0.06223(4) 0.0241(2) Uani 1 1 d . . .
H45' H 0.5547 0.2784 0.0631 0.029 Uiso 1 1 calc R . .
C46' C 0.49059(5) 0.44783(19) 0.08516(4) 0.0211(2) Uani 1 1 d . . .
H46' H 0.4770 0.3339 0.1017 0.025 Uiso 1 1 calc R . .
C51' C 0.45345(4) 0.96423(19) 0.16218(3) 0.0185(2) Uani 1 1 d . . .
C52' C 0.44091(5) 1.16716(19) 0.17836(4) 0.0220(2) Uani 1 1 d . . .
H52' H 0.4042 1.2196 0.1746 0.026 Uiso 1 1 calc R . .
C53' C 0.48088(5) 1.2939(2) 0.19977(4) 0.0270(3) Uani 1 1 d . . .
H53' H 0.4715 1.4315 0.2103 0.032 Uiso 1 1 calc R . .
C54' C 0.53452(5) 1.2190(2) 0.20570(4) 0.0293(3) Uani 1 1 d . . .
H54' H 0.5620 1.3049 0.2203 0.035 Uiso 1 1 calc R . .
C55' C 0.54770(5) 1.0172(2) 0.19016(4) 0.0281(3) Uani 1 1 d . . .
H55' H 0.5844 0.9652 0.1943 0.034 Uiso 1 1 calc R . .
C56' C 0.50791(5) 0.8904(2) 0.16860(4) 0.0229(2) Uani 1 1 d . . .
H56' H 0.5176 0.7529 0.1581 0.027 Uiso 1 1 calc R . .


_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
C1 C2 1.5199(15) . ?
C1 C11 1.5204(15) . ?
C1 C5 1.5229(14) . ?
C2 C3 1.3569(15) . ?
C2 C21 1.4739(15) . ?
C3 C4 1.4829(15) . ?
C3 C31 1.4875(15) . ?
C4 C5 1.3574(16) . ?
C4 C41 1.4944(15) . ?
C5 C51 1.4702(15) . ?
C11 C12 1.3910(16) . ?
C11 C16 1.3920(17) . ?
C12 C13 1.3953(17) . ?
C13 C14 1.383(2) . ?
C14 C15 1.3882(19) . ?
C15 C16 1.3886(17) . ?
C21 C22 1.4018(16) . ?
C21 C26 1.4059(16) . ?
C22 C23 1.3905(16) . ?
C23 C24 1.3872(18) . ?
C24 C25 1.3872(18) . ?
C25 C26 1.3916(16) . ?
C31 C36 1.3933(17) . ?
C31 C32 1.3984(16) . ?
C32 C33 1.3969(17) . ?
C33 C34 1.384(2) . ?
C34 C35 1.3836(18) . ?
C35 C36 1.3912(17) . ?
C41 C46 1.3958(16) . ?
C41 C42 1.3974(16) . ?
C42 C43 1.3917(16) . ?
C43 C44 1.3859(18) . ?
C44 C45 1.3828(18) . ?
C45 C46 1.3923(16) . ?
C51 C52 1.3982(17) . ?
C51 C56 1.4023(16) . ?
C52 C53 1.3924(17) . ?
C53 C54 1.3858(18) . ?
C54 C55 1.3909(19) . ?
C55 C56 1.3901(17) . ?
C1' C2' 1.5161(15) . ?
C1' C11' 1.5197(15) . ?
C1' C5' 1.5198(14) . ?
C2' C3' 1.3591(15) . ?
C2' C21' 1.4726(14) . ?
C3' C4' 1.4826(15) . ?
C3' C31' 1.4878(15) . ?
C4' C5' 1.3592(16) . ?
C4' C41' 1.4909(14) . ?
C5' C51' 1.4709(15) . ?
C11' C12' 1.3910(16) . ?
C11' C16' 1.3926(16) . ?
C12' C13' 1.3953(16) . ?
C13' C14' 1.3837(19) . ?
C14' C15' 1.3864(18) . ?
C15' C16' 1.3870(16) . ?
C21' C26' 1.4018(16) . ?
C21' C22' 1.4023(16) . ?
C22' C23' 1.3917(16) . ?
C23' C24' 1.3866(19) . ?
C24' C25' 1.3902(18) . ?
C25' C26' 1.3892(15) . ?
C31' C32' 1.3976(16) . ?
C31' C36' 1.3987(16) . ?
C32' C33' 1.3933(16) . ?
C33' C34' 1.3892(18) . ?
C34' C35' 1.3909(18) . ?
C35' C36' 1.3913(16) . ?
C41' C46' 1.3963(16) . ?
C41' C42' 1.3970(16) . ?
C42' C43' 1.3919(15) . ?
C43' C44' 1.3881(17) . ?
C44' C45' 1.3851(18) . ?
C45' C46' 1.3928(16) . ?
C51' C52' 1.3998(16) . ?
C51' C56' 1.4039(16) . ?
C52' C53' 1.3908(17) . ?
C53' C54' 1.3864(19) . ?
C54' C55' 1.390(2) . ?
C55' C56' 1.3903(17) . ?

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
C2 C1 C11 114.41(9) . . ?
C2 C1 C5 103.05(9) . . ?
C11 C1 C5 114.35(9) . . ?
C3 C2 C21 128.98(10) . . ?
C3 C2 C1 109.03(9) . . ?
C21 C2 C1 121.97(10) . . ?
C2 C3 C4 109.57(10) . . ?
C2 C3 C31 126.87(10) . . ?
C4 C3 C31 123.38(9) . . ?
C5 C4 C3 109.13(9) . . ?
C5 C4 C41 127.19(10) . . ?
C3 C4 C41 123.17(10) . . ?
C4 C5 C51 128.97(10) . . ?
C4 C5 C1 109.18(9) . . ?
C51 C5 C1 121.81(10) . . ?
C12 C11 C16 118.81(11) . . ?
C12 C11 C1 121.76(11) . . ?
C16 C11 C1 119.43(10) . . ?
C11 C12 C13 120.54(12) . . ?
C14 C13 C12 119.96(12) . . ?
C13 C14 C15 120.00(11) . . ?
C14 C15 C16 119.86(12) . . ?
C15 C16 C11 120.82(11) . . ?
C22 C21 C26 117.82(10) . . ?
C22 C21 C2 120.41(10) . . ?
C26 C21 C2 121.76(10) . . ?
C23 C22 C21 121.09(11) . . ?
C24 C23 C22 120.36(11) . . ?
C23 C24 C25 119.42(11) . . ?
C24 C25 C26 120.58(11) . . ?
C25 C26 C21 120.72(11) . . ?
C36 C31 C32 118.74(11) . . ?
C36 C31 C3 120.82(10) . . ?
C32 C31 C3 120.44(11) . . ?
C33 C32 C31 120.14(12) . . ?
C34 C33 C32 120.24(11) . . ?
C35 C34 C33 120.08(11) . . ?
C34 C35 C36 119.84(12) . . ?
C35 C36 C31 120.95(11) . . ?
C46 C41 C42 118.53(10) . . ?
C46 C41 C4 122.19(10) . . ?
C42 C41 C4 119.26(10) . . ?
C43 C42 C41 120.83(11) . . ?
C44 C43 C42 119.88(11) . . ?
C45 C44 C43 119.95(11) . . ?
C44 C45 C46 120.32(12) . . ?
C45 C46 C41 120.49(11) . . ?
C52 C51 C56 117.91(11) . . ?
C52 C51 C5 120.13(10) . . ?
C56 C51 C5 121.96(11) . . ?
C53 C52 C51 121.47(11) . . ?
C54 C53 C52 119.97(12) . . ?
C53 C54 C55 119.31(11) . . ?
C56 C55 C54 120.84(12) . . ?
C55 C56 C51 120.49(12) . . ?
C2' C1' C11' 113.22(9) . . ?
C2' C1' C5' 103.07(9) . . ?
C11' C1' C5' 115.02(9) . . ?
C3' C2' C21' 129.54(10) . . ?
C3' C2' C1' 109.29(9) . . ?
C21' C2' C1' 121.16(9) . . ?
C2' C3' C4' 109.22(10) . . ?
C2' C3' C31' 125.50(10) . . ?
C4' C3' C31' 125.11(9) . . ?
C5' C4' C3' 109.20(9) . . ?
C5' C4' C41' 126.13(10) . . ?
C3' C4' C41' 124.15(10) . . ?
C4' C5' C51' 129.23(10) . . ?
C4' C5' C1' 109.18(9) . . ?
C51' C5' C1' 121.54(9) . . ?
C12' C11' C16' 118.85(10) . . ?
C12' C11' C1' 121.84(10) . . ?
C16' C11' C1' 119.29(10) . . ?
C11' C12' C13' 120.47(11) . . ?
C14' C13' C12' 119.89(11) . . ?
C13' C14' C15' 120.14(11) . . ?
C14' C15' C16' 119.80(12) . . ?
C15' C16' C11' 120.85(11) . . ?
C26' C21' C22' 117.99(10) . . ?
C26' C21' C2' 121.75(10) . . ?
C22' C21' C2' 120.23(10) . . ?
C23' C22' C21' 121.04(11) . . ?
C24' C23' C22' 120.16(11) . . ?
C23' C24' C25' 119.56(10) . . ?
C26' C25' C24' 120.45(11) . . ?
C25' C26' C21' 120.79(11) . . ?
C32' C31' C36' 118.60(10) . . ?
C32' C31' C3' 119.74(10) . . ?
C36' C31' C3' 121.60(10) . . ?
C33' C32' C31' 120.64(11) . . ?
C34' C33' C32' 120.24(11) . . ?
C33' C34' C35' 119.60(11) . . ?
C34' C35' C36' 120.23(11) . . ?
C35' C36' C31' 120.68(11) . . ?
C46' C41' C42' 118.52(10) . . ?
C46' C41' C4' 122.67(10) . . ?
C42' C41' C4' 118.80(10) . . ?
C43' C42' C41' 120.82(11) . . ?
C44' C43' C42' 120.11(11) . . ?
C45' C44' C43' 119.56(10) . . ?
C44' C45' C46' 120.51(11) . . ?
C45' C46' C41' 120.47(11) . . ?
C52' C51' C56' 117.86(10) . . ?
C52' C51' C5' 119.89(10) . . ?
C56' C51' C5' 122.24(11) . . ?
C53' C52' C51' 121.56(11) . . ?
C54' C53' C52' 119.88(12) . . ?
C53' C54' C55' 119.43(11) . . ?
C54' C55' C56' 120.87(12) . . ?
C55' C56' C51' 120.41(12) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 -126.22(10) . . . . ?
C5 C1 C2 C3 -1.47(12) . . . . ?
C11 C1 C2 C21 55.03(14) . . . . ?
C5 C1 C2 C21 179.78(10) . . . . ?
C21 C2 C3 C4 179.21(11) . . . . ?
C1 C2 C3 C4 0.58(13) . . . . ?
C21 C2 C3 C31 4.0(2) . . . . ?
C1 C2 C3 C31 -174.60(11) . . . . ?
C2 C3 C4 C5 0.69(13) . . . . ?
C31 C3 C4 C5 176.07(11) . . . . ?
C2 C3 C4 C41 -171.64(10) . . . . ?
C31 C3 C4 C41 3.74(17) . . . . ?
C3 C4 C5 C51 -179.25(11) . . . . ?
C41 C4 C5 C51 -7.3(2) . . . . ?
C3 C4 C5 C1 -1.64(13) . . . . ?
C41 C4 C5 C1 170.29(11) . . . . ?
C2 C1 C5 C4 1.90(12) . . . . ?
C11 C1 C5 C4 126.69(11) . . . . ?
C2 C1 C5 C51 179.72(10) . . . . ?
C11 C1 C5 C51 -55.49(14) . . . . ?
C2 C1 C11 C12 -125.23(11) . . . . ?
C5 C1 C11 C12 116.23(12) . . . . ?
C2 C1 C11 C16 55.09(14) . . . . ?
C5 C1 C11 C16 -63.45(14) . . . . ?
C16 C11 C12 C13 0.70(17) . . . . ?
C1 C11 C12 C13 -178.98(10) . . . . ?
C11 C12 C13 C14 0.00(18) . . . . ?
C12 C13 C14 C15 -0.82(18) . . . . ?
C13 C14 C15 C16 0.91(18) . . . . ?
C14 C15 C16 C11 -0.19(18) . . . . ?
C12 C11 C16 C15 -0.61(17) . . . . ?
C1 C11 C16 C15 179.08(10) . . . . ?
C3 C2 C21 C22 -149.93(12) . . . . ?
C1 C2 C21 C22 28.55(16) . . . . ?
C3 C2 C21 C26 30.85(18) . . . . ?
C1 C2 C21 C26 -150.67(11) . . . . ?
C26 C21 C22 C23 -0.94(17) . . . . ?
C2 C21 C22 C23 179.81(11) . . . . ?
C21 C22 C23 C24 0.42(18) . . . . ?
C22 C23 C24 C25 0.00(18) . . . . ?
C23 C24 C25 C26 0.13(18) . . . . ?
C24 C25 C26 C21 -0.69(17) . . . . ?
C22 C21 C26 C25 1.07(16) . . . . ?
C2 C21 C26 C25 -179.69(10) . . . . ?
C2 C3 C31 C36 -116.04(13) . . . . ?
C4 C3 C31 C36 69.41(15) . . . . ?
C2 C3 C31 C32 63.59(16) . . . . ?
C4 C3 C31 C32 -110.97(13) . . . . ?
C36 C31 C32 C33 -0.69(16) . . . . ?
C3 C31 C32 C33 179.68(10) . . . . ?
C31 C32 C33 C34 1.16(17) . . . . ?
C32 C33 C34 C35 -0.64(18) . . . . ?
C33 C34 C35 C36 -0.36(18) . . . . ?
C34 C35 C36 C31 0.83(17) . . . . ?
C32 C31 C36 C35 -0.31(16) . . . . ?
C3 C31 C36 C35 179.32(10) . . . . ?
C5 C4 C41 C46 117.69(14) . . . . ?
C3 C4 C41 C46 -71.42(15) . . . . ?
C5 C4 C41 C42 -64.28(16) . . . . ?
C3 C4 C41 C42 106.60(13) . . . . ?
C46 C41 C42 C43 1.04(17) . . . . ?
C4 C41 C42 C43 -177.06(11) . . . . ?
C41 C42 C43 C44 -0.07(19) . . . . ?
C42 C43 C44 C45 -0.67(19) . . . . ?
C43 C44 C45 C46 0.42(19) . . . . ?
C44 C45 C46 C41 0.58(19) . . . . ?
C42 C41 C46 C45 -1.29(17) . . . . ?
C4 C41 C46 C45 176.75(11) . . . . ?
C4 C5 C51 C52 149.16(12) . . . . ?
C1 C5 C51 C52 -28.19(16) . . . . ?
C4 C5 C51 C56 -31.28(18) . . . . ?
C1 C5 C51 C56 151.37(11) . . . . ?
C56 C51 C52 C53 0.86(17) . . . . ?
C5 C51 C52 C53 -179.57(11) . . . . ?
C51 C52 C53 C54 -0.33(19) . . . . ?
C52 C53 C54 C55 -0.43(19) . . . . ?
C53 C54 C55 C56 0.64(19) . . . . ?
C54 C55 C56 C51 -0.10(19) . . . . ?
C52 C51 C56 C55 -0.64(17) . . . . ?
C5 C51 C56 C55 179.79(11) . . . . ?
C11' C1' C2' C3' -126.49(10) . . . . ?
C5' C1' C2' C3' -1.59(12) . . . . ?
C11' C1' C2' C21' 52.56(14) . . . . ?
C5' C1' C2' C21' 177.45(10) . . . . ?
C21' C2' C3' C4' -178.30(11) . . . . ?
C1' C2' C3' C4' 0.64(13) . . . . ?
C21' C2' C3' C31' 6.15(19) . . . . ?
C1' C2' C3' C31' -174.90(10) . . . . ?
C2' C3' C4' C5' 0.72(13) . . . . ?
C31' C3' C4' C5' 176.28(10) . . . . ?
C2' C3' C4' C41' -171.46(10) . . . . ?
C31' C3' C4' C41' 4.10(17) . . . . ?
C3' C4' C5' C51' -179.12(11) . . . . ?
C41' C4' C5' C51' -7.13(19) . . . . ?
C3' C4' C5' C1' -1.75(13) . . . . ?
C41' C4' C5' C1' 170.24(10) . . . . ?
C2' C1' C5' C4' 2.04(12) . . . . ?
C11' C1' C5' C4' 125.76(10) . . . . ?
C2' C1' C5' C51' 179.65(10) . . . . ?
C11' C1' C5' C51' -56.64(14) . . . . ?
C2' C1' C11' C12' -123.44(11) . . . . ?
C5' C1' C11' C12' 118.41(11) . . . . ?
C2' C1' C11' C16' 54.90(13) . . . . ?
C5' C1' C11' C16' -63.26(13) . . . . ?
C16' C11' C12' C13' 0.22(16) . . . . ?
C1' C11' C12' C13' 178.57(10) . . . . ?
C11' C12' C13' C14' 0.09(17) . . . . ?
C12' C13' C14' C15' -0.41(18) . . . . ?
C13' C14' C15' C16' 0.42(18) . . . . ?
C14' C15' C16' C11' -0.11(18) . . . . ?
C12' C11' C16' C15' -0.21(17) . . . . ?
C1' C11' C16' C15' -178.60(10) . . . . ?
C3' C2' C21' C26' 32.45(18) . . . . ?
C1' C2' C21' C26' -146.38(11) . . . . ?
C3' C2' C21' C22' -149.68(12) . . . . ?
C1' C2' C21' C22' 31.49(15) . . . . ?
C26' C21' C22' C23' -0.86(17) . . . . ?
C2' C21' C22' C23' -178.80(10) . . . . ?
C21' C22' C23' C24' 0.42(18) . . . . ?
C22' C23' C24' C25' 0.23(18) . . . . ?
C23' C24' C25' C26' -0.42(17) . . . . ?
C24' C25' C26' C21' -0.04(17) . . . . ?
C22' C21' C26' C25' 0.66(16) . . . . ?
C2' C21' C26' C25' 178.58(10) . . . . ?
C2' C3' C31' C32' 58.21(16) . . . . ?
C4' C3' C31' C32' -116.64(12) . . . . ?
C2' C3' C31' C36' -118.95(13) . . . . ?
C4' C3' C31' C36' 66.20(15) . . . . ?
C36' C31' C32' C33' 0.94(16) . . . . ?
C3' C31' C32' C33' -176.31(10) . . . . ?
C31' C32' C33' C34' -0.24(17) . . . . ?
C32' C33' C34' C35' -0.39(17) . . . . ?
C33' C34' C35' C36' 0.30(17) . . . . ?
C34' C35' C36' C31' 0.42(17) . . . . ?
C32' C31' C36' C35' -1.03(16) . . . . ?
C3' C31' C36' C35' 176.16(10) . . . . ?
C5' C4' C41' C46' 116.26(13) . . . . ?
C3' C4' C41' C46' -72.89(15) . . . . ?
C5' C4' C41' C42' -63.29(15) . . . . ?
C3' C4' C41' C42' 107.56(13) . . . . ?
C46' C41' C42' C43' 0.66(17) . . . . ?
C4' C41' C42' C43' -179.78(10) . . . . ?
C41' C42' C43' C44' 0.00(18) . . . . ?
C42' C43' C44' C45' -0.46(18) . . . . ?
C43' C44' C45' C46' 0.25(19) . . . . ?
C44' C45' C46' C41' 0.43(18) . . . . ?
C42' C41' C46' C45' -0.87(17) . . . . ?
C4' C41' C46' C45' 179.58(11) . . . . ?
C4' C5' C51' C52' 149.05(12) . . . . ?
C1' C5' C51' C52' -28.03(16) . . . . ?
C4' C5' C51' C56' -31.87(18) . . . . ?
C1' C5' C51' C56' 151.05(11) . . . . ?
C56' C51' C52' C53' 0.65(17) . . . . ?
C5' C51' C52' C53' 179.77(11) . . . . ?
C51' C52' C53' C54' -0.41(18) . . . . ?
C52' C53' C54' C55' -0.11(19) . . . . ?
C53' C54' C55' C56' 0.35(19) . . . . ?
C54' C55' C56' C51' -0.09(19) . . . . ?
C52' C51' C56' C55' -0.41(17) . . . . ?
C5' C51' C56' C55' -179.50(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 1012760'
