# 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.
# 
#  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_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl2 Zr'
_chemical_formula_weight         526.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.4087(4)
_cell_length_b                   15.1721(7)
_cell_length_c                   18.6015(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.145(3)
_cell_angle_gamma                90.00
_cell_volume                     2342.97(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2723
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.09

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4108
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4108
_reflns_number_gt                3042
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0489P)²+47.2193P] 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         4108
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.21358(11) 0.70800(5) 0.99569(5) 0.0258(3) Uani 1 1 d . . .
Cl1 Cl 0.2895(3) 0.55324(14) 1.01263(14) 0.0357(6) Uani 1 1 d . . .
Cl2 Cl 0.2457(3) 0.75378(16) 1.12393(13) 0.0364(6) Uani 1 1 d . . .
C1 C -0.0121(11) 0.7467(6) 0.8973(5) 0.0249(19) Uani 1 1 d . . .
C2 C -0.0266(11) 0.6525(6) 0.9108(5) 0.028(2) Uani 1 1 d . . .
C3 C -0.0617(11) 0.6437(6) 0.9819(5) 0.026(2) Uani 1 1 d . . .
H3 H -0.0901 0.5872 1.0043 0.032 Uiso 1 1 calc R . .
C4 C -0.0804(13) 0.7278(6) 1.0106(5) 0.034(2) Uani 1 1 d . . .
H4 H -0.1207 0.7409 1.0572 0.041 Uiso 1 1 calc R . .
C5 C -0.0461(10) 0.7897(6) 0.9602(5) 0.0243(19) Uani 1 1 d . . .
C6 C -0.0206(13) 0.5778(6) 0.8587(5) 0.033(2) Uani 1 1 d . . .
H6A H -0.0096 0.5220 0.8855 0.050 Uiso 1 1 calc R . .
H6B H 0.0718 0.5856 0.8332 0.050 Uiso 1 1 calc R . .
H6C H -0.1201 0.5770 0.8232 0.050 Uiso 1 1 calc R . .
C7 C -0.0798(13) 0.8874(6) 0.9691(6) 0.037(2) Uani 1 1 d . . .
H7A H -0.1894 0.9010 0.9451 0.056 Uiso 1 1 calc R . .
H7B H -0.0024 0.9224 0.9470 0.056 Uiso 1 1 calc R . .
H7C H -0.0694 0.9017 1.0210 0.056 Uiso 1 1 calc R . .
C8 C 0.0286(11) 0.7816(5) 0.8264(5) 0.026(2) Uani 1 1 d . . .
H8 H 0.0560 0.7269 0.8010 0.032 Uiso 1 1 calc R . .
C9 C -0.1169(12) 0.8173(5) 0.7750(5) 0.028(2) Uani 1 1 d . . .
C10 C -0.2723(12) 0.8067(6) 0.7896(5) 0.032(2) Uani 1 1 d . . .
H10 H -0.2893 0.7810 0.8343 0.038 Uiso 1 1 calc R . .
C11 C -0.4017(13) 0.8330(6) 0.7397(5) 0.035(2) Uani 1 1 d . . .
H11 H -0.5074 0.8238 0.7502 0.042 Uiso 1 1 calc R . .
C12 C -0.3826(13) 0.8722(6) 0.6754(5) 0.035(2) Uani 1 1 d . . .
H12 H -0.4737 0.8908 0.6419 0.042 Uiso 1 1 calc R . .
C13 C -0.2288(12) 0.8842(6) 0.6598(5) 0.031(2) Uani 1 1 d . . .
H13 H -0.2138 0.9116 0.6155 0.037 Uiso 1 1 calc R . .
C14 C -0.0968(12) 0.8567(6) 0.7085(5) 0.030(2) Uani 1 1 d . . .
H14 H 0.0084 0.8643 0.6969 0.036 Uiso 1 1 calc R . .
C15 C 0.1897(11) 0.8364(5) 0.8341(5) 0.0246(19) Uani 1 1 d . . .
H15 H 0.2390 0.8189 0.7907 0.029 Uiso 1 1 calc R . .
C16 C 0.1855(11) 0.9372(6) 0.8312(4) 0.0246(19) Uani 1 1 d . . .
C17 C 0.0545(12) 0.9919(6) 0.8323(5) 0.031(2) Uani 1 1 d . . .
H17 H -0.0487 0.9669 0.8333 0.037 Uiso 1 1 calc R . .
C18 C 0.0716(13) 1.0833(6) 0.8318(5) 0.033(2) Uani 1 1 d . . .
H18 H -0.0205 1.1193 0.8326 0.040 Uiso 1 1 calc R . .
C19 C 0.2166(13) 1.1223(6) 0.8303(5) 0.035(2) Uani 1 1 d . . .
H19 H 0.2262 1.1846 0.8320 0.042 Uiso 1 1 calc R . .
C20 C 0.3523(13) 1.0695(6) 0.8262(5) 0.037(2) Uani 1 1 d . . .
H20 H 0.4537 1.0954 0.8229 0.044 Uiso 1 1 calc R . .
C21 C 0.3341(13) 0.9785(6) 0.8271(5) 0.035(2) Uani 1 1 d . . .
H21 H 0.4257 0.9425 0.8248 0.042 Uiso 1 1 calc R . .
C22 C 0.3073(11) 0.8024(6) 0.8988(5) 0.0261(19) Uani 1 1 d . . .
C23 C 0.3636(11) 0.8407(6) 0.9687(5) 0.029(2) Uani 1 1 d . . .
C24 C 0.4796(12) 0.7831(6) 1.0074(5) 0.033(2) Uani 1 1 d . . .
H24 H 0.5505 0.7973 1.0544 0.039 Uiso 1 1 calc R . .
C25 C 0.4944(13) 0.7097(6) 0.9647(5) 0.039(2) Uani 1 1 d . . .
H25 H 0.5761 0.6618 0.9767 0.047 Uiso 1 1 calc R . .
C26 C 0.3876(12) 0.7186(6) 0.8973(5) 0.029(2) Uani 1 1 d . . .
C27 C 0.3221(13) 0.9287(6) 1.0004(6) 0.039(3) Uani 1 1 d . . .
H27A H 0.2477 0.9190 1.0351 0.058 Uiso 1 1 calc R . .
H27B H 0.2711 0.9671 0.9610 0.058 Uiso 1 1 calc R . .
H27C H 0.4208 0.9566 1.0253 0.058 Uiso 1 1 calc R . .
C28 C 0.3827(13) 0.6560(6) 0.8339(5) 0.035(2) Uani 1 1 d . . .
H28A H 0.4837 0.6603 0.8141 0.052 Uiso 1 1 calc R . .
H28B H 0.2923 0.6715 0.7960 0.052 Uiso 1 1 calc R . .
H28C H 0.3689 0.5956 0.8504 0.052 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
Zr1 Cl1 2.440(2) . ?
Zr1 Cl2 2.458(2) . ?
Zr1 C23 2.470(9) . ?
Zr1 C1 2.488(9) . ?
Zr1 C3 2.487(9) . ?
Zr1 C2 2.503(9) . ?
Zr1 C24 2.489(10) . ?
Zr1 C25 2.517(11) . ?
Zr1 C26 2.523(9) . ?
Zr1 C5 2.506(9) . ?
Zr1 C22 2.523(9) . ?
Zr1 C4 2.549(11) . ?
C1 C5 1.409(12) . ?
C1 C2 1.459(12) . ?
C1 C8 1.511(12) . ?
C2 C3 1.405(12) . ?
C2 C6 1.498(12) . ?
C3 C4 1.401(12) . ?
C4 C5 1.388(12) . ?
C5 C7 1.524(12) . ?
C8 C9 1.526(13) . ?
C8 C15 1.576(12) . ?
C9 C10 1.385(14) . ?
C9 C14 1.409(12) . ?
C10 C11 1.372(14) . ?
C11 C12 1.369(13) . ?
C12 C13 1.382(14) . ?
C13 C14 1.380(13) . ?
C15 C22 1.522(12) . ?
C15 C16 1.530(11) . ?
C16 C17 1.382(13) . ?
C16 C21 1.411(13) . ?
C17 C18 1.395(13) . ?
C18 C19 1.359(14) . ?
C19 C20 1.405(14) . ?
C20 C21 1.390(13) . ?
C22 C23 1.434(12) . ?
C22 C26 1.441(12) . ?
C23 C24 1.417(13) . ?
C23 C27 1.521(13) . ?
C24 C25 1.385(13) . ?
C25 C26 1.428(14) . ?
C26 C28 1.510(12) . ?

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
Cl1 Zr1 Cl2 99.23(9) . . ?
Cl1 Zr1 C23 132.8(2) . . ?
Cl2 Zr1 C23 89.2(2) . . ?
Cl1 Zr1 C1 118.4(2) . . ?
Cl2 Zr1 C1 126.9(2) . . ?
C23 Zr1 C1 90.7(3) . . ?
Cl1 Zr1 C3 81.7(2) . . ?
Cl2 Zr1 C3 99.7(2) . . ?
C23 Zr1 C3 142.7(3) . . ?
C1 Zr1 C3 55.1(3) . . ?
Cl1 Zr1 C2 85.8(2) . . ?
Cl2 Zr1 C2 131.3(2) . . ?
C23 Zr1 C2 122.2(3) . . ?
C1 Zr1 C2 34.0(3) . . ?
C3 Zr1 C2 32.7(3) . . ?
Cl1 Zr1 C24 102.5(2) . . ?
Cl2 Zr1 C24 80.0(2) . . ?
C23 Zr1 C24 33.2(3) . . ?
C1 Zr1 C24 121.7(3) . . ?
C3 Zr1 C24 175.8(3) . . ?
C2 Zr1 C24 146.4(3) . . ?
Cl1 Zr1 C25 78.7(2) . . ?
Cl2 Zr1 C25 104.9(2) . . ?
C23 Zr1 C25 54.4(3) . . ?
C1 Zr1 C25 117.6(3) . . ?
C3 Zr1 C25 150.6(3) . . ?
C2 Zr1 C25 123.5(3) . . ?
C24 Zr1 C25 32.1(3) . . ?
Cl1 Zr1 C26 89.1(2) . . ?
Cl2 Zr1 C26 134.3(2) . . ?
C23 Zr1 C26 55.0(3) . . ?
C1 Zr1 C26 85.1(3) . . ?
C3 Zr1 C26 126.0(3) . . ?
C2 Zr1 C26 93.8(3) . . ?
C24 Zr1 C26 54.4(3) . . ?
C25 Zr1 C26 32.9(3) . . ?
Cl1 Zr1 C5 135.1(2) . . ?
Cl2 Zr1 C5 94.2(2) . . ?
C23 Zr1 C5 89.7(3) . . ?
C1 Zr1 C5 32.8(3) . . ?
C3 Zr1 C5 53.8(3) . . ?
C2 Zr1 C5 54.4(3) . . ?
C24 Zr1 C5 122.0(3) . . ?
C25 Zr1 C5 138.1(3) . . ?
C26 Zr1 C5 111.0(3) . . ?
Cl1 Zr1 C22 122.2(2) . . ?
Cl2 Zr1 C22 122.3(2) . . ?
C23 Zr1 C22 33.4(3) . . ?
C1 Zr1 C22 68.2(3) . . ?
C3 Zr1 C22 122.7(3) . . ?
C2 Zr1 C22 93.0(3) . . ?
C24 Zr1 C22 54.9(3) . . ?
C25 Zr1 C22 54.6(3) . . ?
C26 Zr1 C22 33.2(3) . . ?
C5 Zr1 C22 83.7(3) . . ?
Cl1 Zr1 C4 109.7(2) . . ?
Cl2 Zr1 C4 79.6(2) . . ?
C23 Zr1 C4 117.5(3) . . ?
C1 Zr1 C4 54.0(3) . . ?
C3 Zr1 C4 32.3(3) . . ?
C2 Zr1 C4 53.8(3) . . ?
C24 Zr1 C4 144.1(3) . . ?
C25 Zr1 C4 170.0(3) . . ?
C26 Zr1 C4 139.1(3) . . ?
C5 Zr1 C4 31.9(3) . . ?
C22 Zr1 C4 115.4(3) . . ?
C5 C1 C2 106.0(7) . . ?
C5 C1 C8 131.9(8) . . ?
C2 C1 C8 122.1(7) . . ?
C5 C1 Zr1 74.3(5) . . ?
C2 C1 Zr1 73.6(5) . . ?
C8 C1 Zr1 118.2(6) . . ?
C3 C2 C1 106.9(7) . . ?
C3 C2 C6 124.9(8) . . ?
C1 C2 C6 128.0(8) . . ?
C3 C2 Zr1 73.0(5) . . ?
C1 C2 Zr1 72.5(5) . . ?
C6 C2 Zr1 123.8(7) . . ?
C4 C3 C2 109.0(8) . . ?
C4 C3 Zr1 76.3(6) . . ?
C2 C3 Zr1 74.3(5) . . ?
C3 C4 C5 108.1(8) . . ?
C3 C4 Zr1 71.4(6) . . ?
C5 C4 Zr1 72.4(6) . . ?
C4 C5 C1 109.8(8) . . ?
C4 C5 C7 121.5(8) . . ?
C1 C5 C7 127.3(8) . . ?
C4 C5 Zr1 75.8(6) . . ?
C1 C5 Zr1 72.9(5) . . ?
C7 C5 Zr1 128.5(6) . . ?
C9 C8 C1 113.6(8) . . ?
C9 C8 C15 117.5(7) . . ?
C1 C8 C15 114.6(7) . . ?
C10 C9 C14 118.0(9) . . ?
C10 C9 C8 121.6(8) . . ?
C14 C9 C8 120.3(9) . . ?
C11 C10 C9 120.4(9) . . ?
C12 C11 C10 121.8(10) . . ?
C13 C12 C11 119.0(9) . . ?
C12 C13 C14 120.3(9) . . ?
C13 C14 C9 120.5(9) . . ?
C22 C15 C16 112.0(7) . . ?
C22 C15 C8 109.5(7) . . ?
C16 C15 C8 120.6(7) . . ?
C17 C16 C21 116.7(8) . . ?
C17 C16 C15 127.8(8) . . ?
C21 C16 C15 115.5(8) . . ?
C16 C17 C18 120.9(9) . . ?
C19 C18 C17 121.7(10) . . ?
C18 C19 C20 119.5(9) . . ?
C21 C20 C19 118.3(10) . . ?
C20 C21 C16 122.8(9) . . ?
C23 C22 C26 106.7(8) . . ?
C23 C22 C15 131.2(8) . . ?
C26 C22 C15 122.1(8) . . ?
C23 C22 Zr1 71.3(5) . . ?
C26 C22 Zr1 73.4(5) . . ?
C15 C22 Zr1 121.3(6) . . ?
C24 C23 C22 108.1(8) . . ?
C24 C23 C27 121.7(8) . . ?
C22 C23 C27 130.1(9) . . ?
C24 C23 Zr1 74.1(5) . . ?
C22 C23 Zr1 75.4(5) . . ?
C27 C23 Zr1 118.7(6) . . ?
C25 C24 C23 108.8(9) . . ?
C25 C24 Zr1 75.1(6) . . ?
C23 C24 Zr1 72.7(5) . . ?
C24 C25 C26 109.0(9) . . ?
C24 C25 Zr1 72.8(6) . . ?
C26 C25 Zr1 73.8(6) . . ?
C25 C26 C22 107.3(8) . . ?
C25 C26 C28 124.2(9) . . ?
C22 C26 C28 128.0(8) . . ?
C25 C26 Zr1 73.3(6) . . ?
C22 C26 Zr1 73.4(5) . . ?
C28 C26 Zr1 125.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.179
_database_code_depnum_ccdc_archive 'CCDC 995260'
#######################################################################
#
#                 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_complex5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Cl2 Zr'
_chemical_formula_weight         486.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   11.8175(7)
_cell_length_b                   10.6459(6)
_cell_length_c                   18.5700(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.934(4)
_cell_angle_gamma                90.00
_cell_volume                     2313.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6420
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            coloress
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16206
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4018
_reflns_number_gt                3273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0884P)²+124.5820P] 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         4018
_refine_ls_number_parameters     303
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1164
_refine_ls_wR_factor_ref         0.3067
_refine_ls_wR_factor_gt          0.2978
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.990
_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
Zr1 Zr 0.32368(9) 0.90148(11) 0.09467(6) 0.0164(4) Uani 1 1 d . A .
Cl1 Cl 0.2509(3) 1.0541(3) 0.0012(2) 0.0345(8) Uani 1 1 d . . .
Cl2 Cl 0.4938(3) 1.0127(3) 0.1537(2) 0.0345(8) Uani 1 1 d . . .
C1 C 0.3290(13) 0.6709(12) 0.0746(8) 0.033(4) Uani 1 1 d . . .
C2 C 0.4444(13) 0.7090(13) 0.0936(8) 0.033(3) Uani 1 1 d . A .
C3 C 0.4750(11) 0.7879(13) 0.0383(7) 0.027(3) Uani 1 1 d . . .
H3 H 0.5535 0.8199 0.0344 0.032 Uiso 1 1 calc R A .
C4 C 0.3809(13) 0.7960(14) -0.0149(8) 0.034(3) Uani 1 1 d . A .
H4 H 0.3801 0.8357 -0.0638 0.041 Uiso 1 1 calc R . .
C5 C 0.2937(12) 0.7242(14) 0.0066(8) 0.035(3) Uani 1 1 d . A .
C6 C 0.5286(17) 0.6698(19) 0.1567(9) 0.060(6) Uani 1 1 d . . .
H6A H 0.4884 0.6307 0.1936 0.090 Uiso 1 1 calc R A .
H6B H 0.5708 0.7435 0.1774 0.090 Uiso 1 1 calc R . .
H6C H 0.5822 0.6092 0.1404 0.090 Uiso 1 1 calc R . .
C7 C 0.1827(15) 0.7093(18) -0.0430(10) 0.054(5) Uani 1 1 d . . .
H7A H 0.1920 0.6466 -0.0804 0.082 Uiso 1 1 calc R A .
H7B H 0.1608 0.7900 -0.0663 0.082 Uiso 1 1 calc R . .
H7C H 0.1231 0.6816 -0.0148 0.082 Uiso 1 1 calc R . .
C8 C 0.2872(16) 0.5781(18) 0.1309(11) 0.019(4) Uani 0.596(12) 1 d PDU A 1
H8 H 0.3466 0.5741 0.1748 0.023 Uiso 0.596(12) 1 calc PR A 1
C9 C 0.273(2) 0.442(2) 0.0951(17) 0.022(6) Uani 0.596(12) 1 d PDU A 1
C10 C 0.168(3) 0.422(2) 0.0366(14) 0.039(7) Uani 0.596(12) 1 d P A 1
H10A H 0.1655 0.4887 0.0000 0.058 Uiso 0.596(12) 1 calc PR A 1
H10B H 0.0984 0.4245 0.0596 0.058 Uiso 0.596(12) 1 calc PR A 1
H10C H 0.1741 0.3402 0.0131 0.058 Uiso 0.596(12) 1 calc PR A 1
C11 C 0.380(2) 0.419(2) 0.0572(14) 0.036(6) Uani 0.596(12) 1 d PU A 1
H11A H 0.3846 0.3300 0.0446 0.054 Uiso 0.596(12) 1 calc PR A 1
H11B H 0.4489 0.4429 0.0901 0.054 Uiso 0.596(12) 1 calc PR A 1
H11C H 0.3748 0.4700 0.0129 0.054 Uiso 0.596(12) 1 calc PR A 1
C12 C 0.280(2) 0.343(3) 0.1558(16) 0.044(7) Uani 0.596(12) 1 d PU A 1
H12A H 0.2175 0.3568 0.1846 0.066 Uiso 0.596(12) 1 calc PR A 1
H12B H 0.3533 0.3508 0.1874 0.066 Uiso 0.596(12) 1 calc PR A 1
H12C H 0.2734 0.2590 0.1343 0.066 Uiso 0.596(12) 1 calc PR A 1
C8A C 0.230(3) 0.584(3) 0.0956(15) 0.019(4) Uani 0.404(12) 1 d PDU A 2
H8A H 0.1564 0.6127 0.0670 0.023 Uiso 0.404(12) 1 calc PR A 2
C9A C 0.252(3) 0.443(3) 0.0731(16) 0.020(10) Uani 0.404(12) 1 d PDU A 2
C10A C 0.286(3) 0.437(4) -0.0005(19) 0.039(9) Uani 0.404(12) 1 d PDU A 2
H10D H 0.2907 0.3493 -0.0155 0.059 Uiso 0.404(12) 1 calc PR A 2
H10E H 0.3606 0.4775 0.0000 0.059 Uiso 0.404(12) 1 calc PR A 2
H10F H 0.2290 0.4812 -0.0349 0.059 Uiso 0.404(12) 1 calc PR A 2
C11A C 0.345(3) 0.382(4) 0.123(2) 0.039(9) Uani 0.404(12) 1 d PDU A 2
H11D H 0.3127 0.3175 0.1518 0.058 Uiso 0.404(12) 1 calc PR A 2
H11E H 0.3842 0.4456 0.1557 0.058 Uiso 0.404(12) 1 calc PR A 2
H11F H 0.3997 0.3434 0.0946 0.058 Uiso 0.404(12) 1 calc PR A 2
C12A C 0.146(4) 0.368(5) 0.066(3) 0.055(12) Uani 0.404(12) 1 d PDU A 2
H12D H 0.0796 0.4243 0.0636 0.082 Uiso 0.404(12) 1 calc PR A 2
H12E H 0.1470 0.3123 0.1083 0.082 Uiso 0.404(12) 1 calc PR A 2
H12F H 0.1395 0.3172 0.0216 0.082 Uiso 0.404(12) 1 calc PR A 2
C13 C 0.175(2) 0.646(3) 0.1530(17) 0.046(3) Uani 0.596(12) 1 d PDU A 1
H13 H 0.1200 0.6477 0.1069 0.055 Uiso 0.596(12) 1 calc PR A 1
C14 C 0.1021(19) 0.589(2) 0.2120(12) 0.026(7) Uani 0.596(12) 1 d PDU A 1
C15 C 0.020(3) 0.488(3) 0.1790(17) 0.046(3) Uani 0.596(12) 1 d PDU A 1
H15A H 0.0598 0.4075 0.1796 0.069 Uiso 0.596(12) 1 calc PR A 1
H15B H -0.0094 0.5109 0.1287 0.069 Uiso 0.596(12) 1 calc PR A 1
H15C H -0.0440 0.4813 0.2073 0.069 Uiso 0.596(12) 1 calc PR A 1
C16 C 0.178(2) 0.540(3) 0.2789(15) 0.046(3) Uani 0.596(12) 1 d PD A 1
H16A H 0.1305 0.4982 0.3111 0.069 Uiso 0.596(12) 1 calc PR A 1
H16B H 0.2183 0.6108 0.3048 0.069 Uiso 0.596(12) 1 calc PR A 1
H16C H 0.2333 0.4805 0.2642 0.069 Uiso 0.596(12) 1 calc PR A 1
C17 C 0.030(2) 0.693(3) 0.2386(16) 0.046(3) Uani 0.596(12) 1 d PDU A 1
H17A H -0.0050 0.6628 0.2802 0.069 Uiso 0.596(12) 1 calc PR A 1
H17B H -0.0298 0.7177 0.1993 0.069 Uiso 0.596(12) 1 calc PR A 1
H17C H 0.0788 0.7656 0.2534 0.069 Uiso 0.596(12) 1 calc PR A 1
C13A C 0.230(4) 0.628(4) 0.1797(18) 0.046(3) Uani 0.404(12) 1 d PDU A 2
H13A H 0.3087 0.6175 0.2074 0.055 Uiso 0.404(12) 1 calc PR A 2
C14A C 0.137(3) 0.572(4) 0.226(2) 0.024(9) Uani 0.404(12) 1 d PDU A 2
C15A C 0.011(4) 0.548(5) 0.178(3) 0.046(3) Uani 0.404(12) 1 d PU A 2
H15D H 0.0172 0.4832 0.1412 0.069 Uiso 0.404(12) 1 calc PR A 2
H15E H -0.0173 0.6259 0.1544 0.069 Uiso 0.404(12) 1 calc PR A 2
H15F H -0.0427 0.5190 0.2106 0.069 Uiso 0.404(12) 1 calc PR A 2
C16A C 0.170(4) 0.452(4) 0.260(2) 0.046(3) Uani 0.404(12) 1 d P A 2
H16D H 0.1018 0.4054 0.2689 0.069 Uiso 0.404(12) 1 calc PR A 2
H16E H 0.2191 0.4664 0.3063 0.069 Uiso 0.404(12) 1 calc PR A 2
H16F H 0.2123 0.4022 0.2279 0.069 Uiso 0.404(12) 1 calc PR A 2
C17A C 0.104(4) 0.668(4) 0.280(2) 0.046(3) Uani 0.404(12) 1 d P A 2
H17D H 0.0718 0.7425 0.2541 0.069 Uiso 0.404(12) 1 calc PR A 2
H17E H 0.1718 0.6912 0.3138 0.069 Uiso 0.404(12) 1 calc PR A 2
H17F H 0.0467 0.6309 0.3074 0.069 Uiso 0.404(12) 1 calc PR A 2
C18 C 0.2012(10) 0.7788(13) 0.1679(7) 0.025(3) Uani 1 1 d . . .
C19 C 0.1255(11) 0.8679(15) 0.1243(8) 0.036(3) Uani 1 1 d U A .
C20 C 0.1584(11) 0.9886(14) 0.1504(8) 0.032(3) Uani 1 1 d . . .
H20 H 0.1169 1.0679 0.1344 0.038 Uiso 1 1 calc R A .
C21 C 0.2473(13) 0.9808(12) 0.2060(8) 0.030(3) Uani 1 1 d . A .
H21 H 0.2795 1.0531 0.2366 0.036 Uiso 1 1 calc R . .
C22 C 0.2772(12) 0.8558(13) 0.2186(7) 0.027(3) Uani 1 1 d . A .
C23 C 0.0217(15) 0.841(2) 0.0715(11) 0.063(5) Uani 1 1 d U . .
H23A H 0.0153 0.7504 0.0630 0.095 Uiso 1 1 calc R A .
H23B H 0.0277 0.8841 0.0255 0.095 Uiso 1 1 calc R . .
H23C H -0.0461 0.8712 0.0912 0.095 Uiso 1 1 calc R . .
C24 C 0.3682(13) 0.8116(18) 0.2785(8) 0.045(4) Uani 1 1 d . . .
H24A H 0.4396 0.8567 0.2753 0.067 Uiso 1 1 calc R A .
H24B H 0.3805 0.7212 0.2733 0.067 Uiso 1 1 calc R . .
H24C H 0.3434 0.8283 0.3258 0.067 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
Zr1 Cl1 2.445(4) . ?
Zr1 Cl2 2.458(3) . ?
Zr1 C1 2.485(13) . ?
Zr1 C22 2.486(13) . ?
Zr1 C18 2.489(12) . ?
Zr1 C5 2.490(15) . ?
Zr1 C4 2.498(13) . ?
Zr1 C2 2.498(13) . ?
Zr1 C3 2.504(13) . ?
Zr1 C19 2.504(12) . ?
Zr1 C20 2.511(12) . ?
Zr1 C21 2.514(13) . ?
C1 C5 1.39(2) . ?
C1 C2 1.42(2) . ?
C1 C8 1.57(2) . ?
C1 C8A 1.58(3) . ?
C2 C3 1.41(2) . ?
C2 C6 1.49(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.39(2) . ?
C5 C7 1.50(2) . ?
C8 C9 1.59(2) . ?
C8 C13 1.62(3) . ?
C9 C12 1.54(4) . ?
C9 C11 1.55(3) . ?
C9 C10 1.55(4) . ?
C8A C9A 1.59(3) . ?
C8A C13A 1.63(3) . ?
C9A C12A 1.48(3) . ?
C9A C10A 1.48(3) . ?
C9A C11A 1.49(3) . ?
C13 C18 1.46(3) . ?
C13 C14 1.60(3) . ?
C14 C16 1.52(2) . ?
C14 C15 1.52(2) . ?
C14 C17 1.52(2) . ?
C13A C14A 1.60(3) . ?
C13A C18 1.65(5) . ?
C14A C16A 1.46(6) . ?
C14A C17A 1.53(6) . ?
C14A C15A 1.64(6) . ?
C18 C22 1.460(18) . ?
C18 C19 1.47(2) . ?
C19 C20 1.41(2) . ?
C19 C23 1.49(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.389(19) . ?
C22 C24 1.51(2) . ?

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
Cl1 Zr1 Cl2 100.53(13) . . ?
Cl1 Zr1 C1 124.3(4) . . ?
Cl2 Zr1 C1 120.4(4) . . ?
Cl1 Zr1 C22 133.3(3) . . ?
Cl2 Zr1 C22 87.3(3) . . ?
C1 Zr1 C22 87.6(5) . . ?
Cl1 Zr1 C18 124.2(3) . . ?
Cl2 Zr1 C18 120.7(3) . . ?
C1 Zr1 C18 65.9(4) . . ?
C22 Zr1 C18 34.1(4) . . ?
Cl1 Zr1 C5 91.9(4) . . ?
Cl2 Zr1 C5 133.8(3) . . ?
C1 Zr1 C5 32.6(5) . . ?
C22 Zr1 C5 115.4(5) . . ?
C18 Zr1 C5 85.4(5) . . ?
Cl1 Zr1 C4 80.1(3) . . ?
Cl2 Zr1 C4 106.5(4) . . ?
C1 Zr1 C4 54.5(5) . . ?
C22 Zr1 C4 141.7(5) . . ?
C18 Zr1 C4 116.9(5) . . ?
C5 Zr1 C4 32.3(5) . . ?
Cl1 Zr1 C2 133.2(3) . . ?
Cl2 Zr1 C2 88.0(4) . . ?
C1 Zr1 C2 33.1(5) . . ?
C22 Zr1 C2 92.6(5) . . ?
C18 Zr1 C2 87.1(5) . . ?
C5 Zr1 C2 53.3(5) . . ?
C4 Zr1 C2 53.5(5) . . ?
Cl1 Zr1 C3 103.0(3) . . ?
Cl2 Zr1 C3 80.3(3) . . ?
C1 Zr1 C3 55.0(4) . . ?
C22 Zr1 C3 123.6(5) . . ?
C18 Zr1 C3 118.5(4) . . ?
C5 Zr1 C3 53.5(5) . . ?
C4 Zr1 C3 32.1(5) . . ?
C2 Zr1 C3 32.8(4) . . ?
Cl1 Zr1 C19 90.2(4) . . ?
Cl2 Zr1 C19 134.7(4) . . ?
C1 Zr1 C19 86.3(5) . . ?
C22 Zr1 C19 55.7(5) . . ?
C18 Zr1 C19 34.2(5) . . ?
C5 Zr1 C19 89.0(5) . . ?
C4 Zr1 C19 118.8(5) . . ?
C2 Zr1 C19 115.9(5) . . ?
C3 Zr1 C19 140.0(5) . . ?
Cl1 Zr1 C20 80.2(3) . . ?
Cl2 Zr1 C20 105.9(4) . . ?
C1 Zr1 C20 117.6(5) . . ?
C22 Zr1 C20 53.7(5) . . ?
C18 Zr1 C20 54.9(5) . . ?
C5 Zr1 C20 120.1(5) . . ?
C4 Zr1 C20 144.6(5) . . ?
C2 Zr1 C20 141.6(5) . . ?
C3 Zr1 C20 172.6(5) . . ?
C19 Zr1 C20 32.6(5) . . ?
Cl1 Zr1 C21 103.3(3) . . ?
Cl2 Zr1 C21 80.5(3) . . ?
C1 Zr1 C21 118.3(4) . . ?
C22 Zr1 C21 32.3(4) . . ?
C18 Zr1 C21 54.9(4) . . ?
C5 Zr1 C21 139.5(5) . . ?
C4 Zr1 C21 171.7(5) . . ?
C2 Zr1 C21 123.5(5) . . ?
C3 Zr1 C21 149.8(5) . . ?
C19 Zr1 C21 54.1(5) . . ?
C20 Zr1 C21 31.7(5) . . ?
C5 C1 C2 105.4(12) . . ?
C5 C1 C8 141.1(15) . . ?
C2 C1 C8 113.3(15) . . ?
C5 C1 C8A 108.7(16) . . ?
C2 C1 C8A 145.6(17) . . ?
C8 C1 C8A 32.4(12) . . ?
C5 C1 Zr1 73.9(8) . . ?
C2 C1 Zr1 74.0(7) . . ?
C8 C1 Zr1 120.4(10) . . ?
C8A C1 Zr1 120.3(12) . . ?
C3 C2 C1 108.9(13) . . ?
C3 C2 C6 121.9(15) . . ?
C1 C2 C6 129.1(15) . . ?
C3 C2 Zr1 73.8(8) . . ?
C1 C2 Zr1 73.0(8) . . ?
C6 C2 Zr1 123.0(10) . . ?
C4 C3 C2 107.2(13) . . ?
C4 C3 Zr1 73.7(8) . . ?
C2 C3 Zr1 73.4(7) . . ?
C3 C4 C5 108.4(13) . . ?
C3 C4 Zr1 74.2(8) . . ?
C5 C4 Zr1 73.6(8) . . ?
C4 C5 C1 110.1(13) . . ?
C4 C5 C7 120.1(15) . . ?
C1 C5 C7 129.7(15) . . ?
C4 C5 Zr1 74.2(8) . . ?
C1 C5 Zr1 73.5(8) . . ?
C7 C5 Zr1 121.0(10) . . ?
C1 C8 C9 108.6(16) . . ?
C1 C8 C13 103.4(15) . . ?
C9 C8 C13 118.4(19) . . ?
C12 C9 C11 105(2) . . ?
C12 C9 C10 112(2) . . ?
C11 C9 C10 107(2) . . ?
C12 C9 C8 109(2) . . ?
C11 C9 C8 106.8(19) . . ?
C10 C9 C8 116(2) . . ?
C1 C8A C9A 109(2) . . ?
C1 C8A C13A 99(2) . . ?
C9A C8A C13A 123(3) . . ?
C12A C9A C10A 103(3) . . ?
C12A C9A C11A 112(3) . . ?
C10A C9A C11A 107(3) . . ?
C12A C9A C8A 111(3) . . ?
C10A C9A C8A 111(2) . . ?
C11A C9A C8A 112(3) . . ?
C18 C13 C14 111.1(19) . . ?
C18 C13 C8 108.7(19) . . ?
C14 C13 C8 123(2) . . ?
C16 C14 C15 111(2) . . ?
C16 C14 C17 106(2) . . ?
C15 C14 C17 107(2) . . ?
C16 C14 C13 112(2) . . ?
C15 C14 C13 112(2) . . ?
C17 C14 C13 108.6(19) . . ?
C14A C13A C8A 119(3) . . ?
C14A C13A C18 107(3) . . ?
C8A C13A C18 100(2) . . ?
C16A C14A C17A 112(3) . . ?
C16A C14A C13A 113(3) . . ?
C17A C14A C13A 111(3) . . ?
C16A C14A C15A 105(3) . . ?
C17A C14A C15A 100(3) . . ?
C13A C14A C15A 115(3) . . ?
C22 C18 C13 139.4(18) . . ?
C22 C18 C19 105.4(12) . . ?
C13 C18 C19 114.9(16) . . ?
C22 C18 C13A 111.2(17) . . ?
C13 C18 C13A 28.7(17) . . ?
C19 C18 C13A 143.4(18) . . ?
C22 C18 Zr1 72.8(7) . . ?
C13 C18 Zr1 121.9(12) . . ?
C19 C18 Zr1 73.5(7) . . ?
C13A C18 Zr1 117.1(14) . . ?
C20 C19 C18 106.4(12) . . ?
C20 C19 C23 124.4(16) . . ?
C18 C19 C23 128.5(15) . . ?
C20 C19 Zr1 73.9(7) . . ?
C18 C19 Zr1 72.3(7) . . ?
C23 C19 Zr1 126.4(11) . . ?
C21 C20 C19 110.5(13) . . ?
C21 C20 Zr1 74.3(7) . . ?
C19 C20 Zr1 73.4(7) . . ?
C20 C21 C22 109.6(13) . . ?
C20 C21 Zr1 74.0(8) . . ?
C22 C21 Zr1 72.8(8) . . ?
C21 C22 C18 108.1(13) . . ?
C21 C22 C24 124.1(13) . . ?
C18 C22 C24 127.7(14) . . ?
C21 C22 Zr1 75.0(8) . . ?
C18 C22 Zr1 73.1(7) . . ?
C24 C22 Zr1 121.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         4.478
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.232
_database_code_depnum_ccdc_archive 'CCDC 998923'
