# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpr012
_database_code_depnum_ccdc_archive 'CCDC 2057993'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 O2 Zr'
_chemical_formula_weight         519.81

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.0444(3)
_cell_length_b                   9.80080(10)
_cell_length_c                   14.1408(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3230(10)
_cell_angle_gamma                90
_cell_volume                     2634.95(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10050
_cell_measurement_theta_min      4.6000
_cell_measurement_theta_max      76.1340

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.587
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88482
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43b'

_exptl_special_details           
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26430
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.652
_diffrn_reflns_theta_max         76.213
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5473
_reflns_number_gt                4492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+1.5844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5473
_refine_ls_number_parameters     424
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.25123(2) -0.00135(2) 0.42812(2) 0.03669(7) Uani 1 1 d D . . . .
C1 C 0.30765(12) 0.0112(2) 0.59126(15) 0.0414(5) Uani 1 1 d . . . . .
C2 C 0.23646(13) -0.0127(2) 0.60989(15) 0.0450(5) Uani 1 1 d . . . . .
C3 C 0.19178(13) 0.0870(2) 0.56457(16) 0.0470(5) Uani 1 1 d . . . . .
C4 C 0.23664(12) 0.1827(2) 0.52037(15) 0.0416(4) Uani 1 1 d . . . . .
C5 C 0.23178(13) 0.2463(2) 0.42788(17) 0.0468(5) Uani 1 1 d . . . . .
C6 C 0.29962(13) 0.2403(2) 0.39163(16) 0.0446(5) Uani 1 1 d . . . . .
C7 C 0.34724(12) 0.1708(2) 0.45569(15) 0.0404(4) Uani 1 1 d . . . . .
C8 C 0.30893(11) 0.1349(2) 0.53682(14) 0.0387(4) Uani 1 1 d . . . . .
C9 C 0.37050(14) -0.0696(3) 0.62681(18) 0.0548(6) Uani 1 1 d . . . . .
H9A H 0.4023 -0.0109 0.6656 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3951 -0.1047 0.5729 0.082 Uiso 1 1 calc R U . . .
H9C H 0.3552 -0.1461 0.6652 0.082 Uiso 1 1 calc R U . . .
C10 C 0.21157(17) -0.1263(3) 0.67132(18) 0.0620(7) Uani 1 1 d . . . . .
H10A H 0.2071 -0.0923 0.7359 0.093 Uiso 1 1 calc R U . . .
H10B H 0.2457 -0.2013 0.6724 0.093 Uiso 1 1 calc R U . . .
H10C H 0.1658 -0.1592 0.6456 0.093 Uiso 1 1 calc R U . . .
C11 C 0.11328(14) 0.0947(3) 0.5690(2) 0.0661(7) Uani 1 1 d . . . . .
H11A H 0.1015 0.1571 0.6199 0.099 Uiso 1 1 calc R U . . .
H11B H 0.0947 0.0037 0.5817 0.099 Uiso 1 1 calc R U . . .
H11C H 0.0925 0.1283 0.5084 0.099 Uiso 1 1 calc R U . . .
C12 C 0.16855(15) 0.3177(3) 0.3820(2) 0.0649(7) Uani 1 1 d . . . . .
H12A H 0.1620 0.4056 0.4133 0.097 Uiso 1 1 calc R U . . .
H12B H 0.1267 0.2609 0.3880 0.097 Uiso 1 1 calc R U . . .
H12C H 0.1759 0.3329 0.3148 0.097 Uiso 1 1 calc R U . . .
C13 C 0.31833(17) 0.3011(3) 0.29862(18) 0.0620(7) Uani 1 1 d . . . . .
H13A H 0.3313 0.3971 0.3079 0.093 Uiso 1 1 calc R U . . .
H13B H 0.2778 0.2946 0.2529 0.093 Uiso 1 1 calc R U . . .
H13C H 0.3581 0.2510 0.2745 0.093 Uiso 1 1 calc R U . . .
C14 C 0.42442(12) 0.1475(3) 0.44521(18) 0.0525(5) Uani 1 1 d . . . . .
H14A H 0.4517 0.2013 0.4928 0.079 Uiso 1 1 calc R U . . .
H14B H 0.4367 0.1756 0.3817 0.079 Uiso 1 1 calc R U . . .
H14C H 0.4352 0.0504 0.4543 0.079 Uiso 1 1 calc R U . . .
O1 O 0.3140(5) -0.1552(9) 0.3903(7) 0.0598(19) Uani 0.711(4) 1 d D . P A 1
C15 C 0.36479(12) -0.2470(2) 0.3876(2) 0.0417(9) Uani 0.711(4) 1 d DG . P A 1
C16 C 0.42603(14) -0.2409(2) 0.33889(17) 0.0528(9) Uani 0.711(4) 1 d G . P A 1
C17 C 0.47386(12) -0.3481(3) 0.3455(2) 0.0718(16) Uani 0.711(4) 1 d G . P A 1
H17 H 0.5157 -0.3440 0.3121 0.086 Uiso 0.711(4) 1 calc R U P A 1
C18 C 0.46046(17) -0.4613(3) 0.4008(2) 0.0780(15) Uani 0.711(4) 1 d G . P A 1
H18 H 0.4931 -0.5346 0.4053 0.094 Uiso 0.711(4) 1 calc R U P A 1
C19 C 0.39922(19) -0.4674(2) 0.44956(19) 0.0771(15) Uani 0.711(4) 1 d G . P A 1
H19 H 0.3901 -0.5448 0.4874 0.093 Uiso 0.711(4) 1 calc R U P A 1
C20 C 0.35139(14) -0.3602(3) 0.4430(2) 0.0596(12) Uani 0.711(4) 1 d G . P A 1
C21 C 0.4389(3) -0.1256(5) 0.2724(4) 0.0854(17) Uani 0.711(4) 1 d . . P A 1
H21A H 0.4764 -0.1508 0.2312 0.128 Uiso 0.711(4) 1 calc R U P A 1
H21B H 0.4529 -0.0441 0.3090 0.128 Uiso 0.711(4) 1 calc R U P A 1
H21C H 0.3957 -0.1064 0.2336 0.128 Uiso 0.711(4) 1 calc R U P A 1
C22 C 0.2832(3) -0.3711(6) 0.4897(4) 0.096(2) Uani 0.711(4) 1 d . . P A 1
H22A H 0.2778 -0.4640 0.5139 0.143 Uiso 0.711(4) 1 calc R U P A 1
H22B H 0.2443 -0.3504 0.4436 0.143 Uiso 0.711(4) 1 calc R U P A 1
H22C H 0.2829 -0.3062 0.5424 0.143 Uiso 0.711(4) 1 calc R U P A 1
O1A O 0.3151(13) -0.128(2) 0.3731(16) 0.049(3) Uani 0.289(4) 1 d D . P A 2
C15A C 0.3625(3) -0.2202(7) 0.3657(5) 0.047(2) Uani 0.289(4) 1 d DG U P A 2
C16A C 0.4043(3) -0.1633(5) 0.2985(4) 0.0453(18) Uani 0.289(4) 1 d G U P A 2
C17A C 0.4683(3) -0.2229(7) 0.2804(5) 0.059(2) Uani 0.289(4) 1 d G U P A 2
H17A H 0.4969 -0.1840 0.2346 0.071 Uiso 0.289(4) 1 calc R U P A 2
C18A C 0.4907(3) -0.3394(7) 0.3295(6) 0.067(3) Uani 0.289(4) 1 d G U P A 2
H18A H 0.5345 -0.3802 0.3172 0.080 Uiso 0.289(4) 1 calc R U P A 2
C19A C 0.4489(4) -0.3963(5) 0.3967(5) 0.057(2) Uani 0.289(4) 1 d G U P A 2
H19A H 0.4642 -0.4760 0.4302 0.069 Uiso 0.289(4) 1 calc R U P A 2
C20A C 0.3848(3) -0.3367(7) 0.4147(4) 0.049(2) Uani 0.289(4) 1 d G U P A 2
C21A C 0.3736(6) -0.0508(10) 0.2369(7) 0.061(2) Uani 0.289(4) 1 d . U P A 2
H121A H 0.4038 -0.0344 0.1844 0.091 Uiso 0.289(4) 1 calc R U P A 2
H121B H 0.3703 0.0327 0.2745 0.091 Uiso 0.289(4) 1 calc R U P A 2
H121C H 0.3265 -0.0773 0.2117 0.091 Uiso 0.289(4) 1 calc R U P A 2
C22A C 0.3379(7) -0.4040(12) 0.4817(9) 0.068(3) Uani 0.289(4) 1 d . U P A 2
H122A H 0.3467 -0.5025 0.4824 0.102 Uiso 0.289(4) 1 calc R U P A 2
H122B H 0.2887 -0.3867 0.4611 0.102 Uiso 0.289(4) 1 calc R U P A 2
H122C H 0.3475 -0.3669 0.5455 0.102 Uiso 0.289(4) 1 calc R U P A 2
O2 O 0.1656(4) -0.0534(6) 0.3528(4) 0.0577(10) Uani 0.864(5) 1 d D . P A 1
C23 C 0.11988(9) -0.0918(2) 0.28303(11) 0.0440(7) Uani 0.864(5) 1 d DG U P A 1
C24 C 0.06838(10) -0.1881(2) 0.29930(11) 0.0550(8) Uani 0.864(5) 1 d G U P A 1
C25 C 0.02128(11) -0.2283(3) 0.22581(15) 0.0914(17) Uani 0.864(5) 1 d G U P A 1
H25 H -0.0139 -0.2942 0.2369 0.110 Uiso 0.864(5) 1 calc R U P A 1
C26 C 0.02568(12) -0.1723(4) 0.13606(12) 0.103(2) Uani 0.864(5) 1 d G U P A 1
H26 H -0.0065 -0.1998 0.0858 0.124 Uiso 0.864(5) 1 calc R U P A 1
C27 C 0.07718(12) -0.0760(3) 0.11978(10) 0.0795(12) Uani 0.864(5) 1 d G U P A 1
H27 H 0.0802 -0.0377 0.0584 0.095 Uiso 0.864(5) 1 calc R U P A 1
C28 C 0.12428(11) -0.0357(2) 0.19327(14) 0.0564(8) Uani 0.864(5) 1 d G U P A 1
C29 C 0.0657(2) -0.2507(4) 0.3957(2) 0.0745(11) Uani 0.864(5) 1 d . U P A 1
H29A H 0.0283 -0.3194 0.3949 0.112 Uiso 0.864(5) 1 calc R U P A 1
H29B H 0.0561 -0.1795 0.4420 0.112 Uiso 0.864(5) 1 calc R U P A 1
H29C H 0.1109 -0.2939 0.4134 0.112 Uiso 0.864(5) 1 calc R U P A 1
C30 C 0.1838(3) 0.0613(4) 0.1751(3) 0.0939(16) Uani 0.864(5) 1 d . U P A 1
H30A H 0.1823 0.0849 0.1077 0.141 Uiso 0.864(5) 1 calc R U P A 1
H30B H 0.2289 0.0175 0.1932 0.141 Uiso 0.864(5) 1 calc R U P A 1
H30C H 0.1789 0.1444 0.2127 0.141 Uiso 0.864(5) 1 calc R U P A 1
O2A O 0.161(3) -0.037(5) 0.337(3) 0.0577(10) Uani 0.136(5) 1 d D . P A 2
C23A C 0.1113(8) -0.1121(17) 0.2898(12) 0.069(4) Uani 0.136(5) 1 d DG U P A 2
C24A C 0.0879(8) -0.2309(18) 0.3315(10) 0.071(4) Uani 0.136(5) 1 d G U P A 2
C25A C 0.0396(8) -0.3146(15) 0.2822(12) 0.074(4) Uani 0.136(5) 1 d G U P A 2
H25A H 0.0237 -0.3958 0.3108 0.088 Uiso 0.136(5) 1 calc R U P A 2
C26A C 0.0147(8) -0.2796(16) 0.1911(12) 0.074(4) Uani 0.136(5) 1 d G U P A 2
H26A H -0.0183 -0.3369 0.1574 0.089 Uiso 0.136(5) 1 calc R U P A 2
C27A C 0.0380(9) -0.1608(18) 0.1493(10) 0.073(4) Uani 0.136(5) 1 d G U P A 2
H27A H 0.0210 -0.1369 0.0871 0.087 Uiso 0.136(5) 1 calc R U P A 2
C28A C 0.0863(8) -0.0771(15) 0.1987(12) 0.071(4) Uani 0.136(5) 1 d G U P A 2
C29A C 0.1156(13) -0.267(3) 0.4266(19) 0.075(5) Uani 0.136(5) 1 d . U P A 2
H129A H 0.0895 -0.3456 0.4495 0.112 Uiso 0.136(5) 1 calc R U P A 2
H129B H 0.1103 -0.1896 0.4693 0.112 Uiso 0.136(5) 1 calc R U P A 2
H129C H 0.1655 -0.2909 0.4249 0.112 Uiso 0.136(5) 1 calc R U P A 2
C30A C 0.1201(12) 0.039(3) 0.155(2) 0.073(4) Uani 0.136(5) 1 d . U P A 2
H130A H 0.1014 0.0494 0.0896 0.109 Uiso 0.136(5) 1 calc R U P A 2
H130B H 0.1710 0.0237 0.1563 0.109 Uiso 0.136(5) 1 calc R U P A 2
H130C H 0.1106 0.1222 0.1909 0.109 Uiso 0.136(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1A 1.933(15) . ?
Zr1 O2 1.963(3) . ?
Zr1 O1 2.015(6) . ?
Zr1 O2A 2.11(3) . ?
Zr1 C4 2.253(2) . ?
Zr1 C8 2.2710(19) . ?
Zr1 C3 2.451(2) . ?
Zr1 C5 2.456(2) . ?
Zr1 C1 2.491(2) . ?
Zr1 C7 2.502(2) . ?
Zr1 C6 2.604(2) . ?
Zr1 C2 2.604(2) . ?
C1 C2 1.416(3) . ?
C1 C8 1.437(3) . ?
C1 C9 1.498(3) . ?
C2 C3 1.424(3) . ?
C2 C10 1.506(3) . ?
C3 C4 1.436(3) . ?
C3 C11 1.502(3) . ?
C4 C5 1.447(3) . ?
C4 C8 1.460(3) . ?
C5 C6 1.419(3) . ?
C5 C12 1.506(3) . ?
C6 C7 1.418(3) . ?
C6 C13 1.505(3) . ?
C7 C8 1.438(3) . ?
C7 C14 1.503(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 C15 1.323(6) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 C21 1.499(5) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C22 1.495(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1A C15A 1.285(13) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.502(12) . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C22A 1.493(14) . ?
C21A H121A 0.9800 . ?
C21A H121B 0.9800 . ?
C21A H121C 0.9800 . ?
C22A H122A 0.9800 . ?
C22A H122B 0.9800 . ?
C22A H122C 0.9800 . ?
O2 C23 1.332(3) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 C29 1.499(4) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C30 1.513(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O2A C23A 1.353(18) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.46(3) . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C30A 1.46(3) . ?
C29A H129A 0.9800 . ?
C29A H129B 0.9800 . ?
C29A H129C 0.9800 . ?
C30A H130A 0.9800 . ?
C30A H130B 0.9800 . ?
C30A H130C 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
O2 Zr1 O1 98.6(4) . . ?
O1A Zr1 O2A 99(2) . . ?
O1A Zr1 C4 148.1(10) . . ?
O2 Zr1 C4 113.3(3) . . ?
O1 Zr1 C4 147.9(4) . . ?
O2A Zr1 C4 111.2(17) . . ?
O1A Zr1 C8 111.0(10) . . ?
O2 Zr1 C8 151.0(3) . . ?
O1 Zr1 C8 110.4(4) . . ?
O2A Zr1 C8 148.5(17) . . ?
C4 Zr1 C8 37.66(7) . . ?
O1A Zr1 C3 150.9(6) . . ?
O2 Zr1 C3 96.4(3) . . ?
O1 Zr1 C3 141.4(2) . . ?
O2A Zr1 C3 98.1(19) . . ?
C4 Zr1 C3 35.22(8) . . ?
C8 Zr1 C3 59.13(8) . . ?
O1A Zr1 C5 137.1(6) . . ?
O2 Zr1 C5 97.8(2) . . ?
O1 Zr1 C5 146.2(3) . . ?
O2A Zr1 C5 92.6(14) . . ?
C4 Zr1 C5 35.47(8) . . ?
C8 Zr1 C5 59.12(7) . . ?
C3 Zr1 C5 64.86(8) . . ?
O1A Zr1 C1 99.0(8) . . ?
O2 Zr1 C1 144.6(2) . . ?
O1 Zr1 C1 93.0(3) . . ?
O2A Zr1 C1 149.7(17) . . ?
C4 Zr1 C1 59.01(7) . . ?
C8 Zr1 C1 34.73(7) . . ?
C3 Zr1 C1 56.47(8) . . ?
C5 Zr1 C1 90.53(7) . . ?
O1A Zr1 C7 91.4(9) . . ?
O2 Zr1 C7 146.80(15) . . ?
O1 Zr1 C7 96.1(3) . . ?
O2A Zr1 C7 140.1(12) . . ?
C4 Zr1 C7 58.89(8) . . ?
C8 Zr1 C7 34.65(7) . . ?
C3 Zr1 C7 90.33(8) . . ?
C5 Zr1 C7 56.11(7) . . ?
C1 Zr1 C7 63.26(7) . . ?
O1A Zr1 C6 105.4(7) . . ?
O2 Zr1 C6 114.94(15) . . ?
O1 Zr1 C6 113.9(3) . . ?
O2A Zr1 C6 108.3(12) . . ?
C4 Zr1 C6 56.18(8) . . ?
C8 Zr1 C6 55.69(7) . . ?
C3 Zr1 C6 91.11(8) . . ?
C5 Zr1 C6 32.40(8) . . ?
C1 Zr1 C6 89.99(7) . . ?
C7 Zr1 C6 32.18(7) . . ?
O1A Zr1 C2 118.4(6) . . ?
O2 Zr1 C2 113.0(2) . . ?
O1 Zr1 C2 109.2(3) . . ?
O2A Zr1 C2 117.6(17) . . ?
C4 Zr1 C2 55.84(7) . . ?
C8 Zr1 C2 55.44(8) . . ?
C3 Zr1 C2 32.53(8) . . ?
C5 Zr1 C2 91.07(7) . . ?
C1 Zr1 C2 32.16(8) . . ?
C7 Zr1 C2 89.70(7) . . ?
C6 Zr1 C2 107.10(7) . . ?
C2 C1 C8 106.59(19) . . ?
C2 C1 C9 127.2(2) . . ?
C8 C1 C9 126.0(2) . . ?
C2 C1 Zr1 78.33(12) . . ?
C8 C1 Zr1 64.23(11) . . ?
C9 C1 Zr1 125.32(15) . . ?
C1 C2 C3 110.9(2) . . ?
C1 C2 C10 124.5(2) . . ?
C3 C2 C10 124.6(2) . . ?
C1 C2 Zr1 69.50(12) . . ?
C3 C2 Zr1 67.81(12) . . ?
C10 C2 Zr1 131.04(16) . . ?
C2 C3 C4 106.8(2) . . ?
C2 C3 C11 125.9(2) . . ?
C4 C3 C11 127.2(2) . . ?
C2 C3 Zr1 79.66(13) . . ?
C4 C3 Zr1 64.81(12) . . ?
C11 C3 Zr1 123.85(17) . . ?
C3 C4 C5 131.8(2) . . ?
C3 C4 C8 107.50(19) . . ?
C5 C4 C8 107.0(2) . . ?
C3 C4 Zr1 79.97(13) . . ?
C5 C4 Zr1 79.95(13) . . ?
C8 C4 Zr1 71.86(11) . . ?
C6 C5 C4 107.26(19) . . ?
C6 C5 C12 125.9(2) . . ?
C4 C5 C12 126.6(2) . . ?
C6 C5 Zr1 79.55(13) . . ?
C4 C5 Zr1 64.58(11) . . ?
C12 C5 Zr1 125.17(18) . . ?
C7 C6 C5 110.6(2) . . ?
C7 C6 C13 125.0(2) . . ?
C5 C6 C13 124.5(2) . . ?
C7 C6 Zr1 69.95(12) . . ?
C5 C6 Zr1 68.05(12) . . ?
C13 C6 Zr1 129.60(16) . . ?
C6 C7 C8 106.97(19) . . ?
C6 C7 C14 127.1(2) . . ?
C8 C7 C14 125.83(19) . . ?
C6 C7 Zr1 77.87(13) . . ?
C8 C7 Zr1 63.86(11) . . ?
C14 C7 Zr1 126.31(15) . . ?
C1 C8 C7 131.21(19) . . ?
C1 C8 C4 108.11(19) . . ?
C7 C8 C4 108.16(18) . . ?
C1 C8 Zr1 81.03(12) . . ?
C7 C8 Zr1 81.48(12) . . ?
C4 C8 Zr1 70.48(11) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O1 Zr1 164.2(9) . . ?
O1 C15 C16 128.4(4) . . ?
O1 C15 C20 111.6(4) . . ?
C16 C15 C20 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C21 118.8(3) . . ?
C15 C16 C21 121.0(3) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C22 119.9(3) . . ?
C15 C20 C22 119.9(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15A O1A Zr1 161.0(17) . . ?
O1A C15A C16A 101.9(10) . . ?
O1A C15A C20A 137.1(9) . . ?
C16A C15A C20A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C21A 121.2(6) . . ?
C15A C16A C21A 118.1(6) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A C22A 119.7(7) . . ?
C15A C20A C22A 120.1(7) . . ?
C16A C21A H121A 109.5 . . ?
C16A C21A H121B 109.5 . . ?
H21A C21A H121B 109.5 . . ?
C16A C21A H121C 109.5 . . ?
H21A C21A H121C 109.5 . . ?
H21B C21A H121C 109.5 . . ?
C20A C22A H122A 109.5 . . ?
C20A C22A H122B 109.5 . . ?
H22A C22A H122B 109.5 . . ?
C20A C22A H122C 109.5 . . ?
H22A C22A H122C 109.5 . . ?
H22B C22A H122C 109.5 . . ?
C23 O2 Zr1 164.2(7) . . ?
O2 C23 C24 120.4(3) . . ?
O2 C23 C28 119.6(3) . . ?
C24 C23 C28 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C29 120.62(19) . . ?
C23 C24 C29 119.35(19) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C30 120.6(2) . . ?
C23 C28 C30 119.3(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23A O2A Zr1 156(4) . . ?
O2A C23A C24A 119(2) . . ?
O2A C23A C28A 121(2) . . ?
C24A C23A C28A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C29A 119.2(15) . . ?
C25A C24A C29A 120.7(15) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A C30A 123.0(14) . . ?
C23A C28A C30A 116.5(14) . . ?
C24A C29A H129A 109.5 . . ?
C24A C29A H129B 109.5 . . ?
H29A C29A H129B 109.5 . . ?
C24A C29A H129C 109.5 . . ?
H29A C29A H129C 109.5 . . ?
H29B C29A H129C 109.5 . . ?
C28A C30A H130A 109.5 . . ?
C28A C30A H130B 109.5 . . ?
H30A C30A H130B 109.5 . . ?
C28A C30A H130C 109.5 . . ?
H30A C30A H130C 109.5 . . ?
H30B C30A H130C 109.5 . . ?

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
C8 C1 C2 C3 3.4(2) . . . . ?
C9 C1 C2 C3 179.3(2) . . . . ?
Zr1 C1 C2 C3 -54.96(16) . . . . ?
C8 C1 C2 C10 -175.2(2) . . . . ?
C9 C1 C2 C10 0.6(4) . . . . ?
Zr1 C1 C2 C10 126.4(2) . . . . ?
C8 C1 C2 Zr1 58.35(13) . . . . ?
C9 C1 C2 Zr1 -125.8(2) . . . . ?
C1 C2 C3 C4 -3.6(2) . . . . ?
C10 C2 C3 C4 175.0(2) . . . . ?
Zr1 C2 C3 C4 -59.53(14) . . . . ?
C1 C2 C3 C11 -179.6(2) . . . . ?
C10 C2 C3 C11 -0.9(4) . . . . ?
Zr1 C2 C3 C11 124.5(3) . . . . ?
C1 C2 C3 Zr1 55.92(16) . . . . ?
C10 C2 C3 Zr1 -125.5(2) . . . . ?
C2 C3 C4 C5 136.2(2) . . . . ?
C11 C3 C4 C5 -47.9(4) . . . . ?
Zr1 C3 C4 C5 66.7(2) . . . . ?
C2 C3 C4 C8 2.3(2) . . . . ?
C11 C3 C4 C8 178.2(2) . . . . ?
Zr1 C3 C4 C8 -67.21(13) . . . . ?
C2 C3 C4 Zr1 69.56(16) . . . . ?
C11 C3 C4 Zr1 -114.6(2) . . . . ?
C3 C4 C5 C6 -135.7(2) . . . . ?
C8 C4 C5 C6 -1.7(2) . . . . ?
Zr1 C4 C5 C6 -69.03(16) . . . . ?
C3 C4 C5 C12 49.5(4) . . . . ?
C8 C4 C5 C12 -176.4(2) . . . . ?
Zr1 C4 C5 C12 116.2(2) . . . . ?
C3 C4 C5 Zr1 -66.7(2) . . . . ?
C8 C4 C5 Zr1 67.36(13) . . . . ?
C4 C5 C6 C7 2.1(3) . . . . ?
C12 C5 C6 C7 177.0(2) . . . . ?
Zr1 C5 C6 C7 -56.91(16) . . . . ?
C4 C5 C6 C13 -177.1(2) . . . . ?
C12 C5 C6 C13 -2.3(4) . . . . ?
Zr1 C5 C6 C13 123.8(2) . . . . ?
C4 C5 C6 Zr1 59.05(14) . . . . ?
C12 C5 C6 Zr1 -126.1(3) . . . . ?
C5 C6 C7 C8 -1.7(2) . . . . ?
C13 C6 C7 C8 177.5(2) . . . . ?
Zr1 C6 C7 C8 -57.54(14) . . . . ?
C5 C6 C7 C14 -177.6(2) . . . . ?
C13 C6 C7 C14 1.7(4) . . . . ?
Zr1 C6 C7 C14 126.6(2) . . . . ?
C5 C6 C7 Zr1 55.81(16) . . . . ?
C13 C6 C7 Zr1 -124.9(2) . . . . ?
C2 C1 C8 C7 -138.1(2) . . . . ?
C9 C1 C8 C7 46.0(3) . . . . ?
Zr1 C1 C8 C7 -70.3(2) . . . . ?
C2 C1 C8 C4 -1.8(2) . . . . ?
C9 C1 C8 C4 -177.8(2) . . . . ?
Zr1 C1 C8 C4 65.96(13) . . . . ?
C2 C1 C8 Zr1 -67.78(15) . . . . ?
C9 C1 C8 Zr1 116.3(2) . . . . ?
C6 C7 C8 C1 136.9(2) . . . . ?
C14 C7 C8 C1 -47.3(3) . . . . ?
Zr1 C7 C8 C1 70.1(2) . . . . ?
C6 C7 C8 C4 0.6(2) . . . . ?
C14 C7 C8 C4 176.5(2) . . . . ?
Zr1 C7 C8 C4 -66.13(13) . . . . ?
C6 C7 C8 Zr1 66.77(15) . . . . ?
C14 C7 C8 Zr1 -117.3(2) . . . . ?
C3 C4 C8 C1 -0.3(2) . . . . ?
C5 C4 C8 C1 -146.15(18) . . . . ?
Zr1 C4 C8 C1 -73.15(14) . . . . ?
C3 C4 C8 C7 146.46(18) . . . . ?
C5 C4 C8 C7 0.6(2) . . . . ?
Zr1 C4 C8 C7 73.64(14) . . . . ?
C3 C4 C8 Zr1 72.82(15) . . . . ?
C5 C4 C8 Zr1 -73.00(15) . . . . ?
Zr1 O1 C15 C16 -98(2) . . . . ?
Zr1 O1 C15 C20 82(2) . . . . ?
O1 C15 C16 C17 179.5(7) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
O1 C15 C16 C21 -5.7(8) . . . . ?
C20 C15 C16 C21 174.8(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C21 C16 C17 C18 -175.0(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C22 175.6(4) . . . . ?
O1 C15 C20 C19 -179.6(6) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
O1 C15 C20 C22 4.8(7) . . . . ?
C16 C15 C20 C22 -175.6(4) . . . . ?
Zr1 O1A C15A C16A -134(6) . . . . ?
Zr1 O1A C15A C20A 34(8) . . . . ?
O1A C15A C16A C17A 170.3(16) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
O1A C15A C16A C21A -18.8(16) . . . . ?
C20A C15A C16A C21A 170.9(6) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C21A C16A C17A C18A -170.6(6) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C18A C19A C20A C22A 175.5(8) . . . . ?
O1A C15A C20A C19A -166(2) . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
O1A C15A C20A C22A 18(2) . . . . ?
C16A C15A C20A C22A -175.5(8) . . . . ?
Zr1 O2 C23 C24 137.1(14) . . . . ?
Zr1 O2 C23 C28 -42.4(17) . . . . ?
O2 C23 C24 C25 -179.5(5) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
O2 C23 C24 C29 -1.3(5) . . . . ?
C28 C23 C24 C29 178.2(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C29 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C28 C30 175.6(3) . . . . ?
O2 C23 C28 C27 179.5(5) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
O2 C23 C28 C30 3.8(5) . . . . ?
C24 C23 C28 C30 -175.6(3) . . . . ?
Zr1 O2A C23A C24A 35(13) . . . . ?
Zr1 O2A C23A C28A -142(10) . . . . ?
O2A C23A C24A C25A -176(4) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
O2A C23A C24A C29A 3(4) . . . . ?
C28A C23A C24A C29A 179.0(19) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C29A C24A C25A C26A -178.9(19) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C26A C27A C28A C30A 171.7(18) . . . . ?
O2A C23A C28A C27A 176(4) . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
O2A C23A C28A C30A 4(4) . . . . ?
C24A C23A C28A C30A -172.2(17) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_091ZRT15
_database_code_depnum_ccdc_archive 'CCDC 2057994'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H52 O2 Zr'
_chemical_formula_sum            'C38 H52 O2 Zr'
_chemical_formula_weight         632.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9670 0.5600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   15.5176(2)
_cell_length_b                   10.48120(10)
_cell_length_c                   21.7454(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.5150(10)
_cell_angle_gamma                90
_cell_volume                     3390.83(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31746
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      30.508

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.354
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing 1995)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15861
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         5.166
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8330
_reflns_number_gt                6699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
;
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8330
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.90406(13) -0.0271(2) 0.24928(8) 0.0422(5) Uani 1 1 d . . . . .
H12A H 0.9025 -0.0277 0.2940 0.063 Uiso 1 1 calc R U . . .
H12B H 0.9473 0.0371 0.2440 0.063 Uiso 1 1 calc R U . . .
H12C H 0.9222 -0.1114 0.2380 0.063 Uiso 1 1 calc R U . . .
C1 C 0.65561(12) 0.23103(17) 0.12304(8) 0.0296(4) Uani 1 1 d . . . . .
C2 C 0.72722(13) 0.31640(16) 0.15059(9) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.79636(12) 0.25399(17) 0.19808(8) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.76656(12) 0.12486(15) 0.20228(8) 0.0251(4) Uani 1 1 d . . . . .
C5 C 0.81207(12) 0.00496(17) 0.20610(7) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.75249(13) -0.08020(17) 0.16434(8) 0.0286(4) Uani 1 1 d . . . . .
C7 C 0.67074(11) -0.01758(16) 0.13164(8) 0.0270(4) Uani 1 1 d . . . . .
C8 C 0.67821(11) 0.11142(15) 0.15543(8) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.57003(13) 0.2634(2) 0.07244(11) 0.0492(5) Uani 1 1 d . . . . .
H9A H 0.5204 0.2674 0.0919 0.074 Uiso 1 1 calc R U . . .
H9B H 0.5573 0.1976 0.0390 0.074 Uiso 1 1 calc R U . . .
H9C H 0.5766 0.3462 0.0534 0.074 Uiso 1 1 calc R U . . .
C10 C 0.72813(15) 0.45457(18) 0.13272(11) 0.0453(5) Uani 1 1 d . . . . .
H10A H 0.7887 0.4894 0.1509 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6854 0.5019 0.1497 0.068 Uiso 1 1 calc R U . . .
H10C H 0.7109 0.4627 0.0859 0.068 Uiso 1 1 calc R U . . .
C11 C 0.88214(14) 0.3119(2) 0.23952(9) 0.0401(5) Uani 1 1 d . . . . .
H11A H 0.9320 0.2894 0.2223 0.060 Uiso 1 1 calc R U . . .
H11B H 0.8943 0.2791 0.2834 0.060 Uiso 1 1 calc R U . . .
H11C H 0.8759 0.4050 0.2399 0.060 Uiso 1 1 calc R U . . .
C13 C 0.77315(15) -0.21824(17) 0.15707(10) 0.0400(5) Uani 1 1 d . . . . .
H13A H 0.8342 -0.2262 0.1530 0.060 Uiso 1 1 calc R U . . .
H13B H 0.7301 -0.2529 0.1186 0.060 Uiso 1 1 calc R U . . .
H13C H 0.7687 -0.2657 0.1949 0.060 Uiso 1 1 calc R U . . .
C14 C 0.58906(13) -0.0746(2) 0.08510(10) 0.0396(5) Uani 1 1 d . . . . .
H14A H 0.5991 -0.1659 0.0801 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5780 -0.0321 0.0435 0.059 Uiso 1 1 calc R U . . .
H14C H 0.5368 -0.0632 0.1014 0.059 Uiso 1 1 calc R U . . .
C15 C 0.69109(10) 0.07198(16) -0.05333(7) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.65744(11) 0.16447(17) -0.10094(7) 0.0257(3) Uani 1 1 d . . . . .
C17 C 0.61545(13) 0.12133(17) -0.16333(9) 0.0340(4) Uani 1 1 d . . . . .
H17 H 0.5930 0.1819 -0.1965 0.041 Uiso 1 1 calc R U . . .
C18 C 0.60601(13) -0.00683(19) -0.17760(8) 0.0379(4) Uani 1 1 d . . . . .
H18 H 0.5757 -0.0338 -0.2200 0.045 Uiso 1 1 calc R U . . .
C19 C 0.64062(12) -0.09637(17) -0.13028(9) 0.0316(4) Uani 1 1 d . . . . .
H19 H 0.6337 -0.1846 -0.1405 0.038 Uiso 1 1 calc R U . . .
C20 C 0.68549(11) -0.05949(16) -0.06783(8) 0.0249(3) Uani 1 1 d . . . . .
C21 C 0.66762(12) 0.30564(17) -0.08653(8) 0.0307(4) Uani 1 1 d . . . . .
H21 H 0.6991 0.3160 -0.0398 0.037 Uiso 1 1 calc R U . . .
C22 C 0.57639(15) 0.37290(19) -0.10050(12) 0.0457(5) Uani 1 1 d . . . . .
H22A H 0.5457 0.3683 -0.1465 0.069 Uiso 1 1 calc R U . . .
H22B H 0.5856 0.4625 -0.0874 0.069 Uiso 1 1 calc R U . . .
H22C H 0.5396 0.3309 -0.0765 0.069 Uiso 1 1 calc R U . . .
C23 C 0.72525(16) 0.37036(19) -0.12460(11) 0.0444(5) Uani 1 1 d . . . . .
H23A H 0.7841 0.3285 -0.1148 0.067 Uiso 1 1 calc R U . . .
H23B H 0.7333 0.4607 -0.1127 0.067 Uiso 1 1 calc R U . . .
H23C H 0.6951 0.3631 -0.1706 0.067 Uiso 1 1 calc R U . . .
C24 C 0.73180(12) -0.15445(16) -0.01633(8) 0.0275(4) Uani 1 1 d . . . . .
H24 H 0.7188 -0.1279 0.0243 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69892(14) -0.29151(18) -0.03020(10) 0.0424(5) Uani 1 1 d . . . . .
H25A H 0.6337 -0.2944 -0.0375 0.064 Uiso 1 1 calc R U . . .
H25B H 0.7282 -0.3457 0.0065 0.064 Uiso 1 1 calc R U . . .
H25C H 0.7137 -0.3224 -0.0685 0.064 Uiso 1 1 calc R U . . .
C26 C 0.83412(12) -0.14925(18) -0.00425(9) 0.0331(4) Uani 1 1 d . . . . .
H26A H 0.8495 -0.1794 -0.0425 0.050 Uiso 1 1 calc R U . . .
H26B H 0.8632 -0.2038 0.0324 0.050 Uiso 1 1 calc R U . . .
H26C H 0.8550 -0.0612 0.0051 0.050 Uiso 1 1 calc R U . . .
C27 C 1.00146(11) 0.17089(17) 0.13125(7) 0.0259(4) Uani 1 1 d . . . . .
C28 C 1.02007(12) 0.30256(18) 0.12932(8) 0.0299(4) Uani 1 1 d . . . . .
C29 C 1.10926(13) 0.3421(2) 0.15359(10) 0.0418(5) Uani 1 1 d . . . . .
H29 H 1.1234 0.4304 0.1538 0.050 Uiso 1 1 calc R U . . .
C30 C 1.17720(13) 0.2549(3) 0.17732(10) 0.0508(6) Uani 1 1 d . . . . .
H30 H 1.2375 0.2835 0.1937 0.061 Uiso 1 1 calc R U . . .
C31 C 1.15804(13) 0.1262(2) 0.17741(9) 0.0427(5) Uani 1 1 d . . . . .
H31 H 1.2057 0.0673 0.1936 0.051 Uiso 1 1 calc R U . . .
C32 C 1.07013(11) 0.08080(19) 0.15421(8) 0.0309(4) Uani 1 1 d . . . . .
C33 C 0.94456(14) 0.39350(16) 0.09932(9) 0.0328(4) Uani 1 1 d . . . . .
H33 H 0.8918 0.3677 0.1143 0.039 Uiso 1 1 calc R U . . .
C34 C 0.91618(17) 0.38082(19) 0.02593(9) 0.0445(5) Uani 1 1 d . . . . .
H34A H 0.9673 0.4015 0.0097 0.067 Uiso 1 1 calc R U . . .
H34B H 0.8666 0.4398 0.0074 0.067 Uiso 1 1 calc R U . . .
H34C H 0.8966 0.2931 0.0139 0.067 Uiso 1 1 calc R U . . .
C35 C 0.96489(17) 0.5331(2) 0.11838(10) 0.0478(5) Uani 1 1 d . . . . .
H35A H 0.9819 0.5407 0.1652 0.072 Uiso 1 1 calc R U . . .
H35B H 0.9113 0.5850 0.0996 0.072 Uiso 1 1 calc R U . . .
H35C H 1.0145 0.5630 0.1025 0.072 Uiso 1 1 calc R U . . .
C36 C 1.05029(12) -0.05996(19) 0.14889(8) 0.0340(4) Uani 1 1 d . . . . .
H36 H 0.9852 -0.0716 0.1456 0.041 Uiso 1 1 calc R U . . .
C37 C 1.06654(14) -0.11350(18) 0.08723(10) 0.0381(5) Uani 1 1 d . . . . .
H37A H 1.0297 -0.0664 0.0501 0.057 Uiso 1 1 calc R U . . .
H37B H 1.0501 -0.2040 0.0829 0.057 Uiso 1 1 calc R U . . .
H37C H 1.1302 -0.1041 0.0894 0.057 Uiso 1 1 calc R U . . .
C38 C 1.10488(16) -0.1372(2) 0.20677(11) 0.0559(6) Uani 1 1 d . . . . .
H38A H 1.1681 -0.1391 0.2070 0.084 Uiso 1 1 calc R U . . .
H38B H 1.0815 -0.2245 0.2040 0.084 Uiso 1 1 calc R U . . .
H38C H 1.1000 -0.0973 0.2464 0.084 Uiso 1 1 calc R U . . .
O1 O 0.73158(8) 0.10932(10) 0.00770(5) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.91496(7) 0.13141(10) 0.10926(5) 0.0240(2) Uani 1 1 d . . . . .
Zr1 Zr 0.78462(2) 0.11797(2) 0.10235(2) 0.01862(6) Uani 1 1 d . . . . .


_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
C12 C5 1.507(2) . ?
C1 C2 1.420(3) . ?
C1 C8 1.432(2) . ?
C1 C9 1.503(3) . ?
C1 Zr1 2.4752(17) . ?
C2 C3 1.420(3) . ?
C2 C10 1.501(3) . ?
C2 Zr1 2.5981(17) . ?
C3 C4 1.441(2) . ?
C3 C11 1.507(2) . ?
C3 Zr1 2.4867(16) . ?
C4 C5 1.432(2) . ?
C4 C8 1.464(2) . ?
C4 Zr1 2.2697(16) . ?
C5 C6 1.414(2) . ?
C5 Zr1 2.4756(15) . ?
C6 C7 1.426(2) . ?
C6 C13 1.500(2) . ?
C6 Zr1 2.6004(17) . ?
C7 C8 1.441(2) . ?
C7 C14 1.503(2) . ?
C7 Zr1 2.4873(16) . ?
C8 Zr1 2.2687(16) . ?
C15 O1 1.3547(18) . ?
C15 C16 1.406(2) . ?
C15 C20 1.411(2) . ?
C16 C17 1.403(2) . ?
C16 C21 1.511(2) . ?
C17 C18 1.377(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.393(2) . ?
C20 C24 1.518(2) . ?
C21 C22 1.533(3) . ?
C21 C23 1.538(3) . ?
C24 C25 1.526(3) . ?
C24 C26 1.535(3) . ?
C27 O2 1.3553(19) . ?
C27 C32 1.405(3) . ?
C27 C28 1.413(3) . ?
C28 C29 1.397(3) . ?
C28 C33 1.507(3) . ?
C29 C30 1.380(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.397(3) . ?
C32 C36 1.505(3) . ?
C33 C35 1.529(3) . ?
C33 C34 1.536(3) . ?
C36 C38 1.533(3) . ?
C36 C37 1.539(3) . ?
O1 Zr1 1.9896(11) . ?
O2 Zr1 1.9901(11) . ?

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 C8 106.93(15) . . ?
C2 C1 C9 126.13(17) . . ?
C8 C1 C9 126.84(17) . . ?
C2 C1 Zr1 78.58(10) . . ?
C8 C1 Zr1 64.69(9) . . ?
C9 C1 Zr1 124.54(13) . . ?
C1 C2 C3 110.83(15) . . ?
C1 C2 C10 124.24(17) . . ?
C3 C2 C10 124.91(17) . . ?
C1 C2 Zr1 69.03(9) . . ?
C3 C2 Zr1 69.51(9) . . ?
C10 C2 Zr1 129.68(12) . . ?
C2 C3 C4 106.80(15) . . ?
C2 C3 C11 127.28(17) . . ?
C4 C3 C11 125.82(17) . . ?
C2 C3 Zr1 78.16(10) . . ?
C4 C3 Zr1 64.29(8) . . ?
C11 C3 Zr1 125.01(12) . . ?
C5 C4 C3 131.74(16) . . ?
C5 C4 C8 107.74(14) . . ?
C3 C4 C8 107.46(14) . . ?
C5 C4 Zr1 80.48(9) . . ?
C3 C4 Zr1 80.80(9) . . ?
C8 C4 Zr1 71.14(9) . . ?
C6 C5 C4 107.16(15) . . ?
C6 C5 C12 126.19(17) . . ?
C4 C5 C12 126.57(17) . . ?
C6 C5 Zr1 78.76(9) . . ?
C4 C5 Zr1 64.72(9) . . ?
C12 C5 Zr1 124.17(12) . . ?
C5 C6 C7 110.88(15) . . ?
C5 C6 C13 123.80(17) . . ?
C7 C6 C13 125.31(17) . . ?
C5 C6 Zr1 69.02(9) . . ?
C7 C6 Zr1 69.40(9) . . ?
C13 C6 Zr1 129.61(11) . . ?
C6 C7 C8 106.47(15) . . ?
C6 C7 C14 127.81(16) . . ?
C8 C7 C14 125.56(17) . . ?
C6 C7 Zr1 78.15(10) . . ?
C8 C7 Zr1 64.24(9) . . ?
C14 C7 Zr1 125.41(12) . . ?
C1 C8 C7 131.43(16) . . ?
C1 C8 C4 107.94(14) . . ?
C7 C8 C4 107.70(15) . . ?
C1 C8 Zr1 80.51(10) . . ?
C7 C8 Zr1 80.88(10) . . ?
C4 C8 Zr1 71.22(9) . . ?
O1 C15 C16 119.60(15) . . ?
O1 C15 C20 118.89(14) . . ?
C16 C15 C20 121.50(14) . . ?
C17 C16 C15 117.59(16) . . ?
C17 C16 C21 120.57(15) . . ?
C15 C16 C21 121.82(14) . . ?
C18 C17 C16 121.52(17) . . ?
C17 C18 C19 120.01(16) . . ?
C18 C19 C20 121.17(16) . . ?
C19 C20 C15 118.10(15) . . ?
C19 C20 C24 122.53(15) . . ?
C15 C20 C24 119.30(14) . . ?
C16 C21 C22 111.90(15) . . ?
C16 C21 C23 111.26(16) . . ?
C22 C21 C23 109.64(17) . . ?
C20 C24 C25 114.21(14) . . ?
C20 C24 C26 110.66(14) . . ?
C25 C24 C26 109.81(15) . . ?
O2 C27 C32 119.68(16) . . ?
O2 C27 C28 118.55(15) . . ?
C32 C27 C28 121.75(16) . . ?
C29 C28 C27 117.88(18) . . ?
C29 C28 C33 122.73(18) . . ?
C27 C28 C33 119.35(15) . . ?
C30 C29 C28 121.0(2) . . ?
C29 C30 C31 120.37(18) . . ?
C30 C31 C32 121.4(2) . . ?
C31 C32 C27 117.63(18) . . ?
C31 C32 C36 121.27(17) . . ?
C27 C32 C36 120.91(16) . . ?
C28 C33 C35 114.37(17) . . ?
C28 C33 C34 110.67(16) . . ?
C35 C33 C34 109.91(15) . . ?
C32 C36 C38 113.66(17) . . ?
C32 C36 C37 110.11(15) . . ?
C38 C36 C37 109.49(17) . . ?
C15 O1 Zr1 165.20(11) . . ?
C27 O2 Zr1 158.69(10) . . ?
O1 Zr1 O2 101.18(5) . . ?
O1 Zr1 C8 112.21(6) . . ?
O2 Zr1 C8 146.60(5) . . ?
O1 Zr1 C4 149.82(6) . . ?
O2 Zr1 C4 108.96(5) . . ?
C8 Zr1 C4 37.64(6) . . ?
O1 Zr1 C1 95.26(5) . . ?
O2 Zr1 C1 144.06(5) . . ?
C8 Zr1 C1 34.79(6) . . ?
C4 Zr1 C1 58.97(6) . . ?
O1 Zr1 C5 146.55(5) . . ?
O2 Zr1 C5 93.28(5) . . ?
C8 Zr1 C5 58.90(6) . . ?
C4 Zr1 C5 34.79(6) . . ?
C1 Zr1 C5 90.11(6) . . ?
O1 Zr1 C3 143.36(5) . . ?
O2 Zr1 C3 93.74(5) . . ?
C8 Zr1 C3 58.81(6) . . ?
C4 Zr1 C3 34.91(6) . . ?
C1 Zr1 C3 56.22(6) . . ?
C5 Zr1 C3 63.81(6) . . ?
O1 Zr1 C7 97.11(5) . . ?
O2 Zr1 C7 143.31(5) . . ?
C8 Zr1 C7 34.88(5) . . ?
C4 Zr1 C7 58.87(6) . . ?
C1 Zr1 C7 63.69(6) . . ?
C5 Zr1 C7 56.22(6) . . ?
C3 Zr1 C7 90.08(5) . . ?
O1 Zr1 C2 111.45(5) . . ?
O2 Zr1 C2 111.75(5) . . ?
C8 Zr1 C2 55.68(6) . . ?
C4 Zr1 C2 55.82(6) . . ?
C1 Zr1 C2 32.39(6) . . ?
C5 Zr1 C2 90.29(6) . . ?
C3 Zr1 C2 32.33(6) . . ?
C7 Zr1 C2 90.22(5) . . ?
O1 Zr1 C6 114.58(5) . . ?
O2 Zr1 C6 110.97(5) . . ?
C8 Zr1 C6 55.78(6) . . ?
C4 Zr1 C6 55.60(5) . . ?
C1 Zr1 C6 90.23(6) . . ?
C5 Zr1 C6 32.22(6) . . ?
C3 Zr1 C6 90.18(6) . . ?
C7 Zr1 C6 32.45(6) . . ?
C2 Zr1 C6 106.97(6) . . ?

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
C8 C1 C2 C3 1.99(19) . . . . ?
C9 C1 C2 C3 178.49(17) . . . . ?
Zr1 C1 C2 C3 -56.85(12) . . . . ?
C8 C1 C2 C10 -176.66(16) . . . . ?
C9 C1 C2 C10 -0.2(3) . . . . ?
Zr1 C1 C2 C10 124.50(16) . . . . ?
C8 C1 C2 Zr1 58.84(11) . . . . ?
C9 C1 C2 Zr1 -124.66(19) . . . . ?
C1 C2 C3 C4 -1.67(19) . . . . ?
C10 C2 C3 C4 176.97(16) . . . . ?
Zr1 C2 C3 C4 -58.25(10) . . . . ?
C1 C2 C3 C11 -178.18(16) . . . . ?
C10 C2 C3 C11 0.5(3) . . . . ?
Zr1 C2 C3 C11 125.24(17) . . . . ?
C1 C2 C3 Zr1 56.58(12) . . . . ?
C10 C2 C3 Zr1 -124.78(16) . . . . ?
C2 C3 C4 C5 135.81(18) . . . . ?
C11 C3 C4 C5 -47.6(3) . . . . ?
Zr1 C3 C4 C5 68.35(17) . . . . ?
C2 C3 C4 C8 0.68(18) . . . . ?
C11 C3 C4 C8 177.26(16) . . . . ?
Zr1 C3 C4 C8 -66.78(10) . . . . ?
C2 C3 C4 Zr1 67.47(12) . . . . ?
C11 C3 C4 Zr1 -115.96(16) . . . . ?
C3 C4 C5 C6 -136.67(18) . . . . ?
C8 C4 C5 C6 -1.63(18) . . . . ?
Zr1 C4 C5 C6 -68.19(11) . . . . ?
C3 C4 C5 C12 46.5(3) . . . . ?
C8 C4 C5 C12 -178.41(15) . . . . ?
Zr1 C4 C5 C12 115.03(16) . . . . ?
C3 C4 C5 Zr1 -68.48(17) . . . . ?
C8 C4 C5 Zr1 66.56(11) . . . . ?
C4 C5 C6 C7 2.20(18) . . . . ?
C12 C5 C6 C7 179.00(16) . . . . ?
Zr1 C5 C6 C7 -56.67(12) . . . . ?
C4 C5 C6 C13 -176.73(15) . . . . ?
C12 C5 C6 C13 0.1(3) . . . . ?
Zr1 C5 C6 C13 124.40(16) . . . . ?
C4 C5 C6 Zr1 58.87(10) . . . . ?
C12 C5 C6 Zr1 -124.34(17) . . . . ?
C5 C6 C7 C8 -1.87(18) . . . . ?
C13 C6 C7 C8 177.04(15) . . . . ?
Zr1 C6 C7 C8 -58.32(10) . . . . ?
C5 C6 C7 C14 -177.64(16) . . . . ?
C13 C6 C7 C14 1.3(3) . . . . ?
Zr1 C6 C7 C14 125.91(18) . . . . ?
C5 C6 C7 Zr1 56.44(12) . . . . ?
C13 C6 C7 Zr1 -124.64(16) . . . . ?
C2 C1 C8 C7 -136.90(19) . . . . ?
C9 C1 C8 C7 46.6(3) . . . . ?
Zr1 C1 C8 C7 -68.80(18) . . . . ?
C2 C1 C8 C4 -1.50(18) . . . . ?
C9 C1 C8 C4 -177.97(17) . . . . ?
Zr1 C1 C8 C4 66.60(11) . . . . ?
C2 C1 C8 Zr1 -68.10(12) . . . . ?
C9 C1 C8 Zr1 115.44(18) . . . . ?
C6 C7 C8 C1 136.27(19) . . . . ?
C14 C7 C8 C1 -47.8(3) . . . . ?
Zr1 C7 C8 C1 68.64(18) . . . . ?
C6 C7 C8 C4 0.80(18) . . . . ?
C14 C7 C8 C4 176.69(15) . . . . ?
Zr1 C7 C8 C4 -66.83(11) . . . . ?
C6 C7 C8 Zr1 67.63(11) . . . . ?
C14 C7 C8 Zr1 -116.48(16) . . . . ?
C5 C4 C8 C1 -145.94(14) . . . . ?
C3 C4 C8 C1 0.51(18) . . . . ?
Zr1 C4 C8 C1 -72.96(11) . . . . ?
C5 C4 C8 C7 0.51(18) . . . . ?
C3 C4 C8 C7 146.96(14) . . . . ?
Zr1 C4 C8 C7 73.49(11) . . . . ?
C5 C4 C8 Zr1 -72.98(11) . . . . ?
C3 C4 C8 Zr1 73.47(11) . . . . ?
O1 C15 C16 C17 -179.53(16) . . . . ?
C20 C15 C16 C17 1.9(2) . . . . ?
O1 C15 C16 C21 1.9(2) . . . . ?
C20 C15 C16 C21 -176.65(17) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C21 C16 C17 C18 179.56(18) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C15 2.9(3) . . . . ?
C18 C19 C20 C24 -174.13(17) . . . . ?
O1 C15 C20 C19 177.60(15) . . . . ?
C16 C15 C20 C19 -3.8(3) . . . . ?
O1 C15 C20 C24 -5.3(2) . . . . ?
C16 C15 C20 C24 173.34(15) . . . . ?
C17 C16 C21 C22 61.4(2) . . . . ?
C15 C16 C21 C22 -120.08(18) . . . . ?
C17 C16 C21 C23 -61.6(2) . . . . ?
C15 C16 C21 C23 116.89(18) . . . . ?
C19 C20 C24 C25 -20.3(2) . . . . ?
C15 C20 C24 C25 162.64(17) . . . . ?
C19 C20 C24 C26 104.17(19) . . . . ?
C15 C20 C24 C26 -72.8(2) . . . . ?
O2 C27 C28 C29 178.47(15) . . . . ?
C32 C27 C28 C29 -2.6(2) . . . . ?
O2 C27 C28 C33 -3.8(2) . . . . ?
C32 C27 C28 C33 175.13(15) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C33 C28 C29 C30 -176.21(17) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C27 -0.6(3) . . . . ?
C30 C31 C32 C36 174.49(18) . . . . ?
O2 C27 C32 C31 -178.92(15) . . . . ?
C28 C27 C32 C31 2.2(2) . . . . ?
O2 C27 C32 C36 6.0(2) . . . . ?
C28 C27 C32 C36 -172.92(16) . . . . ?
C29 C28 C33 C35 -21.0(3) . . . . ?
C27 C28 C33 C35 161.40(16) . . . . ?
C29 C28 C33 C34 103.83(19) . . . . ?
C27 C28 C33 C34 -73.8(2) . . . . ?
C31 C32 C36 C38 42.2(2) . . . . ?
C27 C32 C36 C38 -142.88(18) . . . . ?
C31 C32 C36 C37 -81.1(2) . . . . ?
C27 C32 C36 C37 93.9(2) . . . . ?
C16 C15 O1 Zr1 161.5(3) . . . . ?
C20 C15 O1 Zr1 -19.9(5) . . . . ?
C32 C27 O2 Zr1 122.5(3) . . . . ?
C28 C27 O2 Zr1 -58.5(3) . . . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpr036
_database_code_depnum_ccdc_archive 'CCDC 2057996'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H41 Cl O Zr'
_chemical_formula_weight         532.29

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   16.11460(10)
_cell_length_b                   9.97050(10)
_cell_length_c                   16.57600(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.6800(10)
_cell_angle_gamma                90
_cell_volume                     2663.09(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16227
_cell_measurement_theta_min      3.7510
_cell_measurement_theta_max      75.9480

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.428
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            28211
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.803
_diffrn_reflns_theta_max         76.130
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5554
_reflns_number_gt                5190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.2280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5554
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.03243(2) 0.07147(2) 0.24455(2) 0.01717(5) Uani 1 1 d . . . . .
Cl1 Cl 0.04800(2) 0.18270(4) 0.13866(2) 0.02734(9) Uani 1 1 d . . . . .
O1 O 0.05809(6) 0.05316(10) 0.32581(7) 0.0186(2) Uani 1 1 d . . . . .
C1 C -0.15545(10) 0.10956(18) 0.32894(10) 0.0245(3) Uani 1 1 d . . . . .
C2 C -0.14570(9) 0.23979(17) 0.29575(10) 0.0241(3) Uani 1 1 d . . . . .
C3 C -0.14553(9) 0.23373(16) 0.21030(10) 0.0225(3) Uani 1 1 d . . . . .
C4 C -0.16151(9) 0.09675(16) 0.18782(10) 0.0217(3) Uani 1 1 d . . . . .
C5 C -0.12807(9) 0.01127(17) 0.12620(10) 0.0252(3) Uani 1 1 d . . . . .
C6 C -0.11350(10) -0.11492(18) 0.16204(12) 0.0289(4) Uani 1 1 d . . . . .
C7 C -0.13297(10) -0.11246(17) 0.24586(12) 0.0286(4) Uani 1 1 d . . . . .
C8 C -0.16695(9) 0.01866(17) 0.26239(10) 0.0230(3) Uani 1 1 d . . . . .
C9 C -0.16161(13) 0.0744(2) 0.41716(12) 0.0389(5) Uani 1 1 d . . . . .
H9A H -0.2189 0.0497 0.4295 0.058 Uiso 1 1 calc R U . . .
H9B H -0.1451 0.1520 0.4499 0.058 Uiso 1 1 calc R U . . .
H9C H -0.1248 -0.0013 0.4294 0.058 Uiso 1 1 calc R U . . .
C10 C -0.14166(12) 0.36788(19) 0.34302(12) 0.0341(4) Uani 1 1 d . . . . .
H10A H -0.0991 0.4265 0.3203 0.051 Uiso 1 1 calc R U . . .
H10B H -0.1276 0.3479 0.3994 0.051 Uiso 1 1 calc R U . . .
H10C H -0.1956 0.4130 0.3402 0.051 Uiso 1 1 calc R U . . .
C11 C -0.13909(12) 0.35294(18) 0.15509(12) 0.0324(4) Uani 1 1 d . . . . .
H11A H -0.1605 0.3289 0.1014 0.049 Uiso 1 1 calc R U . . .
H11B H -0.0809 0.3802 0.1511 0.049 Uiso 1 1 calc R U . . .
H11C H -0.1717 0.4273 0.1768 0.049 Uiso 1 1 calc R U . . .
C12 C -0.11540(12) 0.0455(2) 0.03929(11) 0.0359(4) Uani 1 1 d . . . . .
H12A H -0.0703 -0.0093 0.0178 0.054 Uiso 1 1 calc R U . . .
H12B H -0.1010 0.1407 0.0345 0.054 Uiso 1 1 calc R U . . .
H12C H -0.1666 0.0275 0.0087 0.054 Uiso 1 1 calc R U . . .
C13 C -0.08499(13) -0.2373(2) 0.11685(15) 0.0442(5) Uani 1 1 d . . . . .
H13A H -0.1334 -0.2868 0.0965 0.066 Uiso 1 1 calc R U . . .
H13B H -0.0525 -0.2949 0.1532 0.066 Uiso 1 1 calc R U . . .
H13C H -0.0505 -0.2096 0.0715 0.066 Uiso 1 1 calc R U . . .
C14 C -0.13534(12) -0.2335(2) 0.29983(15) 0.0422(5) Uani 1 1 d . . . . .
H14A H -0.1859 -0.2850 0.2885 0.063 Uiso 1 1 calc R U . . .
H14B H -0.1350 -0.2047 0.3563 0.063 Uiso 1 1 calc R U . . .
H14C H -0.0867 -0.2898 0.2899 0.063 Uiso 1 1 calc R U . . .
C15 C 0.13638(9) 0.04864(15) 0.35755(9) 0.0162(3) Uani 1 1 d . . . . .
C16 C 0.16843(9) 0.15993(14) 0.40097(9) 0.0179(3) Uani 1 1 d . . . . .
C17 C 0.25058(10) 0.15301(15) 0.42815(9) 0.0199(3) Uani 1 1 d . . . . .
H17 H 0.2730 0.2272 0.4570 0.024 Uiso 1 1 calc R U . . .
C18 C 0.30107(9) 0.04237(16) 0.41485(9) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.26721(10) -0.06651(14) 0.37420(9) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.3008 -0.1435 0.3658 0.023 Uiso 1 1 calc R U . . .
C20 C 0.18567(9) -0.06718(14) 0.34519(9) 0.0171(3) Uani 1 1 d . . . . .
C21 C 0.11578(10) 0.28585(15) 0.41730(10) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.03816(11) 0.24687(19) 0.46484(11) 0.0296(4) Uani 1 1 d . . . . .
H22A H 0.0066 0.3278 0.4779 0.044 Uiso 1 1 calc R U . . .
H22B H 0.0549 0.2013 0.5148 0.044 Uiso 1 1 calc R U . . .
H22C H 0.0035 0.1866 0.4321 0.044 Uiso 1 1 calc R U . . .
C23 C 0.09144(12) 0.35695(16) 0.33827(11) 0.0288(4) Uani 1 1 d . . . . .
H23A H 0.1417 0.3828 0.3094 0.043 Uiso 1 1 calc R U . . .
H23B H 0.0589 0.4373 0.3505 0.043 Uiso 1 1 calc R U . . .
H23C H 0.0582 0.2961 0.3045 0.043 Uiso 1 1 calc R U . . .
C24 C 0.16327(12) 0.39038(18) 0.46836(12) 0.0329(4) Uani 1 1 d . . . . .
H24A H 0.2123 0.4206 0.4390 0.049 Uiso 1 1 calc R U . . .
H24B H 0.1807 0.3499 0.5197 0.049 Uiso 1 1 calc R U . . .
H24C H 0.1271 0.4672 0.4788 0.049 Uiso 1 1 calc R U . . .
C25 C 0.15164(10) -0.19180(15) 0.30149(10) 0.0217(3) Uani 1 1 d . . . . .
C26 C 0.12390(13) -0.15792(19) 0.21432(12) 0.0364(4) Uani 1 1 d . . . . .
H26A H 0.1660 -0.1014 0.1889 0.055 Uiso 1 1 calc R U . . .
H26B H 0.0709 -0.1098 0.2153 0.055 Uiso 1 1 calc R U . . .
H26C H 0.1173 -0.2410 0.1834 0.055 Uiso 1 1 calc R U . . .
C27 C 0.07936(11) -0.24923(17) 0.35011(14) 0.0355(4) Uani 1 1 d . . . . .
H27A H 0.0370 -0.1798 0.3572 0.053 Uiso 1 1 calc R U . . .
H27B H 0.0998 -0.2789 0.4031 0.053 Uiso 1 1 calc R U . . .
H27C H 0.0551 -0.3256 0.3211 0.053 Uiso 1 1 calc R U . . .
C28 C 0.21685(10) -0.30375(16) 0.29533(11) 0.0266(3) Uani 1 1 d . . . . .
H28A H 0.1925 -0.3813 0.2675 0.040 Uiso 1 1 calc R U . . .
H28B H 0.2351 -0.3303 0.3496 0.040 Uiso 1 1 calc R U . . .
H28C H 0.2646 -0.2710 0.2650 0.040 Uiso 1 1 calc R U . . .
C29 C 0.39058(10) 0.03906(18) 0.44348(11) 0.0283(3) Uani 1 1 d . . . . .
H29A H 0.4254 0.0022 0.4008 0.042 Uiso 1 1 calc R U . . .
H29B H 0.3953 -0.0174 0.4917 0.042 Uiso 1 1 calc R U . . .
H29C H 0.4090 0.1303 0.4565 0.042 Uiso 1 1 calc R U . . .


_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 O1 1.9822(11) . ?
Zr1 C8 2.2535(15) . ?
Zr1 C4 2.2865(14) . ?
Zr1 C7 2.4472(16) . ?
Zr1 Cl1 2.4586(4) . ?
Zr1 C1 2.4691(16) . ?
Zr1 C3 2.4973(15) . ?
Zr1 C5 2.5519(16) . ?
Zr1 C2 2.6278(16) . ?
Zr1 C6 2.6436(17) . ?
O1 C15 1.3618(18) . ?
C1 C2 1.420(2) . ?
C1 C8 1.438(2) . ?
C1 C9 1.508(2) . ?
C2 C3 1.418(2) . ?
C2 C10 1.499(2) . ?
C3 C4 1.438(2) . ?
C3 C11 1.504(2) . ?
C4 C5 1.440(2) . ?
C4 C8 1.464(2) . ?
C5 C6 1.410(3) . ?
C5 C12 1.497(3) . ?
C6 C7 1.428(3) . ?
C6 C13 1.506(3) . ?
C7 C8 1.445(2) . ?
C7 C14 1.503(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 C16 1.417(2) . ?
C15 C20 1.418(2) . ?
C16 C17 1.395(2) . ?
C16 C21 1.541(2) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 C29 1.513(2) . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.536(2) . ?
C21 C22 1.536(2) . ?
C21 C23 1.536(2) . ?
C21 C24 1.540(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.535(2) . ?
C25 C28 1.537(2) . ?
C25 C26 1.545(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Zr1 C8 126.20(5) . . ?
O1 Zr1 C4 161.48(5) . . ?
C8 Zr1 C4 37.62(6) . . ?
O1 Zr1 C7 114.01(5) . . ?
C8 Zr1 C7 35.50(6) . . ?
C4 Zr1 C7 59.15(6) . . ?
O1 Zr1 Cl1 97.86(3) . . ?
C8 Zr1 Cl1 135.65(4) . . ?
C4 Zr1 Cl1 98.13(4) . . ?
C7 Zr1 Cl1 134.35(5) . . ?
O1 Zr1 C1 102.62(5) . . ?
C8 Zr1 C1 35.08(6) . . ?
C4 Zr1 C1 58.90(6) . . ?
C7 Zr1 C1 64.80(6) . . ?
Cl1 Zr1 C1 140.23(4) . . ?
O1 Zr1 C3 138.02(5) . . ?
C8 Zr1 C3 58.71(5) . . ?
C4 Zr1 C3 34.63(5) . . ?
C7 Zr1 C3 90.35(5) . . ?
Cl1 Zr1 C3 86.27(4) . . ?
C1 Zr1 C3 55.98(5) . . ?
O1 Zr1 C5 159.00(5) . . ?
C8 Zr1 C5 58.19(6) . . ?
C4 Zr1 C5 34.07(5) . . ?
C7 Zr1 C5 55.72(6) . . ?
Cl1 Zr1 C5 82.87(4) . . ?
C1 Zr1 C5 89.43(5) . . ?
C3 Zr1 C5 62.94(5) . . ?
O1 Zr1 C2 110.35(5) . . ?
C8 Zr1 C2 55.53(5) . . ?
C4 Zr1 C2 55.28(5) . . ?
C7 Zr1 C2 90.76(6) . . ?
Cl1 Zr1 C2 108.46(4) . . ?
C1 Zr1 C2 32.15(5) . . ?
C3 Zr1 C2 31.99(5) . . ?
C5 Zr1 C2 89.03(5) . . ?
O1 Zr1 C6 129.94(5) . . ?
C8 Zr1 C6 55.49(6) . . ?
C4 Zr1 C6 54.77(5) . . ?
C7 Zr1 C6 32.29(6) . . ?
Cl1 Zr1 C6 102.07(4) . . ?
C1 Zr1 C6 90.35(6) . . ?
C3 Zr1 C6 89.02(5) . . ?
C5 Zr1 C6 31.43(6) . . ?
C2 Zr1 C6 105.98(5) . . ?
C15 O1 Zr1 159.47(10) . . ?
C2 C1 C8 107.04(14) . . ?
C2 C1 C9 126.66(16) . . ?
C8 C1 C9 126.03(16) . . ?
C2 C1 Zr1 80.09(9) . . ?
C8 C1 Zr1 64.24(8) . . ?
C9 C1 Zr1 125.18(12) . . ?
C3 C2 C1 110.47(14) . . ?
C3 C2 C10 123.91(16) . . ?
C1 C2 C10 125.51(16) . . ?
C3 C2 Zr1 68.93(9) . . ?
C1 C2 Zr1 67.76(9) . . ?
C10 C2 Zr1 133.37(11) . . ?
C2 C3 C4 107.27(14) . . ?
C2 C3 C11 125.10(15) . . ?
C4 C3 C11 127.31(15) . . ?
C2 C3 Zr1 79.08(9) . . ?
C4 C3 Zr1 64.64(8) . . ?
C11 C3 Zr1 126.49(11) . . ?
C3 C4 C5 132.73(15) . . ?
C3 C4 C8 107.38(14) . . ?
C5 C4 C8 108.10(14) . . ?
C3 C4 Zr1 80.73(9) . . ?
C5 C4 Zr1 83.12(9) . . ?
C8 C4 Zr1 69.97(8) . . ?
C6 C5 C4 106.93(15) . . ?
C6 C5 C12 125.81(16) . . ?
C4 C5 C12 127.17(16) . . ?
C6 C5 Zr1 77.88(10) . . ?
C4 C5 Zr1 62.81(8) . . ?
C12 C5 Zr1 126.74(12) . . ?
C5 C6 C7 110.92(15) . . ?
C5 C6 C13 124.30(18) . . ?
C7 C6 C13 124.72(18) . . ?
C5 C6 Zr1 70.70(9) . . ?
C7 C6 Zr1 66.26(9) . . ?
C13 C6 Zr1 132.45(12) . . ?
C6 C7 C8 106.75(15) . . ?
C6 C7 C14 124.93(18) . . ?
C8 C7 C14 126.97(18) . . ?
C6 C7 Zr1 81.44(10) . . ?
C8 C7 Zr1 64.92(8) . . ?
C14 C7 Zr1 128.94(12) . . ?
C1 C8 C7 132.07(15) . . ?
C1 C8 C4 107.69(14) . . ?
C7 C8 C4 107.13(15) . . ?
C1 C8 Zr1 80.68(9) . . ?
C7 C8 Zr1 79.59(9) . . ?
C4 C8 Zr1 72.41(8) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 120.05(13) . . ?
O1 C15 C20 119.28(13) . . ?
C16 C15 C20 120.65(13) . . ?
C17 C16 C15 117.66(13) . . ?
C17 C16 C21 120.39(13) . . ?
C15 C16 C21 121.94(13) . . ?
C18 C17 C16 122.89(14) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C17 118.09(14) . . ?
C19 C18 C29 120.24(14) . . ?
C17 C18 C29 121.67(14) . . ?
C18 C19 C20 122.38(14) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 118.27(13) . . ?
C19 C20 C25 119.76(13) . . ?
C15 C20 C25 121.97(13) . . ?
C22 C21 C23 110.67(14) . . ?
C22 C21 C24 106.95(14) . . ?
C23 C21 C24 106.05(14) . . ?
C22 C21 C16 109.72(13) . . ?
C23 C21 C16 111.20(13) . . ?
C24 C21 C16 112.13(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C20 108.84(13) . . ?
C27 C25 C28 106.71(13) . . ?
C20 C25 C28 112.22(13) . . ?
C27 C25 C26 111.08(15) . . ?
C20 C25 C26 111.22(13) . . ?
C28 C25 C26 106.68(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C8 C1 C2 C3 -3.57(18) . . . . ?
C9 C1 C2 C3 -177.75(16) . . . . ?
Zr1 C1 C2 C3 55.44(12) . . . . ?
C8 C1 C2 C10 172.70(15) . . . . ?
C9 C1 C2 C10 -1.5(3) . . . . ?
Zr1 C1 C2 C10 -128.29(15) . . . . ?
C8 C1 C2 Zr1 -59.01(10) . . . . ?
C9 C1 C2 Zr1 126.81(18) . . . . ?
C1 C2 C3 C4 4.11(18) . . . . ?
C10 C2 C3 C4 -172.23(15) . . . . ?
Zr1 C2 C3 C4 58.88(10) . . . . ?
C1 C2 C3 C11 178.02(15) . . . . ?
C10 C2 C3 C11 1.7(3) . . . . ?
Zr1 C2 C3 C11 -127.21(16) . . . . ?
C1 C2 C3 Zr1 -54.77(11) . . . . ?
C10 C2 C3 Zr1 128.89(15) . . . . ?
C2 C3 C4 C5 -140.05(17) . . . . ?
C11 C3 C4 C5 46.2(3) . . . . ?
Zr1 C3 C4 C5 -71.58(17) . . . . ?
C2 C3 C4 C8 -2.98(17) . . . . ?
C11 C3 C4 C8 -176.71(15) . . . . ?
Zr1 C3 C4 C8 65.50(10) . . . . ?
C2 C3 C4 Zr1 -68.48(11) . . . . ?
C11 C3 C4 Zr1 117.79(16) . . . . ?
C3 C4 C5 C6 136.81(18) . . . . ?
C8 C4 C5 C6 -0.05(17) . . . . ?
Zr1 C4 C5 C6 66.22(11) . . . . ?
C3 C4 C5 C12 -46.4(3) . . . . ?
C8 C4 C5 C12 176.70(15) . . . . ?
Zr1 C4 C5 C12 -117.03(16) . . . . ?
C3 C4 C5 Zr1 70.59(16) . . . . ?
C8 C4 C5 Zr1 -66.27(10) . . . . ?
C4 C5 C6 C7 -2.56(18) . . . . ?
C12 C5 C6 C7 -179.36(15) . . . . ?
Zr1 C5 C6 C7 53.81(12) . . . . ?
C4 C5 C6 C13 174.83(16) . . . . ?
C12 C5 C6 C13 -2.0(3) . . . . ?
Zr1 C5 C6 C13 -128.81(17) . . . . ?
C4 C5 C6 Zr1 -56.36(10) . . . . ?
C12 C5 C6 Zr1 126.83(17) . . . . ?
C5 C6 C7 C8 4.15(18) . . . . ?
C13 C6 C7 C8 -173.22(16) . . . . ?
Zr1 C6 C7 C8 60.46(10) . . . . ?
C5 C6 C7 C14 171.61(15) . . . . ?
C13 C6 C7 C14 -5.8(3) . . . . ?
Zr1 C6 C7 C14 -132.08(17) . . . . ?
C5 C6 C7 Zr1 -56.31(12) . . . . ?
C13 C6 C7 Zr1 126.32(16) . . . . ?
C2 C1 C8 C7 136.39(18) . . . . ?
C9 C1 C8 C7 -49.4(3) . . . . ?
Zr1 C1 C8 C7 66.74(17) . . . . ?
C2 C1 C8 C4 1.61(17) . . . . ?
C9 C1 C8 C4 175.84(16) . . . . ?
Zr1 C1 C8 C4 -68.05(10) . . . . ?
C2 C1 C8 Zr1 69.65(11) . . . . ?
C9 C1 C8 Zr1 -116.11(17) . . . . ?
C6 C7 C8 C1 -138.97(18) . . . . ?
C14 C7 C8 C1 53.9(3) . . . . ?
Zr1 C7 C8 C1 -67.18(17) . . . . ?
C6 C7 C8 C4 -4.01(17) . . . . ?
C14 C7 C8 C4 -171.14(16) . . . . ?
Zr1 C7 C8 C4 67.78(10) . . . . ?
C6 C7 C8 Zr1 -71.79(11) . . . . ?
C14 C7 C8 Zr1 121.08(17) . . . . ?
C3 C4 C8 C1 0.85(17) . . . . ?
C5 C4 C8 C1 149.09(13) . . . . ?
Zr1 C4 C8 C1 73.77(11) . . . . ?
C3 C4 C8 C7 -145.69(13) . . . . ?
C5 C4 C8 C7 2.55(17) . . . . ?
Zr1 C4 C8 C7 -72.78(10) . . . . ?
C3 C4 C8 Zr1 -72.91(11) . . . . ?
C5 C4 C8 Zr1 75.33(11) . . . . ?
Zr1 O1 C15 C16 102.4(3) . . . . ?
Zr1 O1 C15 C20 -76.3(3) . . . . ?
O1 C15 C16 C17 -176.36(13) . . . . ?
C20 C15 C16 C17 2.3(2) . . . . ?
O1 C15 C16 C21 2.9(2) . . . . ?
C20 C15 C16 C21 -178.43(13) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C21 C16 C17 C18 -179.68(14) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C16 C17 C18 C29 178.62(15) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C29 C18 C19 C20 -178.64(15) . . . . ?
C18 C19 C20 C15 0.5(2) . . . . ?
C18 C19 C20 C25 -179.28(14) . . . . ?
O1 C15 C20 C19 176.35(13) . . . . ?
C16 C15 C20 C19 -2.4(2) . . . . ?
O1 C15 C20 C25 -3.9(2) . . . . ?
C16 C15 C20 C25 177.39(13) . . . . ?
C17 C16 C21 C22 -121.68(15) . . . . ?
C15 C16 C21 C22 59.10(18) . . . . ?
C17 C16 C21 C23 115.55(16) . . . . ?
C15 C16 C21 C23 -63.66(19) . . . . ?
C17 C16 C21 C24 -3.0(2) . . . . ?
C15 C16 C21 C24 177.79(15) . . . . ?
C19 C20 C25 C27 117.43(16) . . . . ?
C15 C20 C25 C27 -62.32(19) . . . . ?
C19 C20 C25 C28 -0.5(2) . . . . ?
C15 C20 C25 C28 179.80(14) . . . . ?
C19 C20 C25 C26 -119.88(16) . . . . ?
C15 C20 C25 C26 60.38(19) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_065ZRT15
_database_code_depnum_ccdc_archive 'CCDC 2057998'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H55 Cl2 Li N2 O Zr'
_chemical_formula_sum            'C34 H55 Cl2 Li N2 O Zr'
_chemical_formula_weight         676.86

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5832(2)
_cell_length_b                   12.6630(3)
_cell_length_c                   15.2987(3)
_cell_angle_alpha                72.614(2)
_cell_angle_beta                 70.176(2)
_cell_angle_gamma                67.102(2)
_cell_volume                     1743.52(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26068
_cell_measurement_theta_min      3.1266
_cell_measurement_theta_max      76.1462

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.72259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      149.98(16)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            35966
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         76.340
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7230
_reflns_number_gt                7083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.0480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     404
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      4.214
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48613(15) 0.20359(13) 0.30134(10) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.45748(14) 0.31277(12) 0.32331(10) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.50237(14) 0.29712(12) 0.40489(10) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.54768(14) 0.17371(12) 0.44232(9) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.66348(16) 0.09709(13) 0.48323(10) 0.0258(3) Uani 1 1 d . . . . .
C6 C 0.71113(16) -0.00983(13) 0.45097(11) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.64260(16) 0.00052(12) 0.38349(11) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.53886(14) 0.11555(12) 0.37689(10) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.44806(18) 0.18360(16) 0.22289(12) 0.0329(3) Uani 1 1 d . . . . .
H9A H 0.353267 0.175436 0.246039 0.049 Uiso 1 1 calc R U . . .
H9B H 0.517304 0.112161 0.201553 0.049 Uiso 1 1 calc R U . . .
H9C H 0.448761 0.250175 0.169893 0.049 Uiso 1 1 calc R U . . .
C10 C 0.38029(17) 0.43049(14) 0.27438(13) 0.0348(4) Uani 1 1 d . . . . .
H10A H 0.363980 0.422381 0.217717 0.052 Uiso 1 1 calc R U . . .
H10B H 0.437409 0.482407 0.256059 0.052 Uiso 1 1 calc R U . . .
H10C H 0.289041 0.463603 0.317415 0.052 Uiso 1 1 calc R U . . .
C11 C 0.48114(17) 0.39605(14) 0.44912(13) 0.0331(3) Uani 1 1 d . . . . .
H11A H 0.531958 0.448344 0.403590 0.050 Uiso 1 1 calc R U . . .
H11B H 0.517859 0.364652 0.505693 0.050 Uiso 1 1 calc R U . . .
H11C H 0.379770 0.439604 0.466900 0.050 Uiso 1 1 calc R U . . .
C12 C 0.70541(19) 0.11110(18) 0.56313(11) 0.0377(4) Uani 1 1 d . . . . .
H12A H 0.670783 0.061274 0.622024 0.057 Uiso 1 1 calc R U . . .
H12B H 0.663707 0.192866 0.570561 0.057 Uiso 1 1 calc R U . . .
H12C H 0.808946 0.088260 0.548658 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8185(2) -0.11790(16) 0.48790(15) 0.0461(5) Uani 1 1 d . . . . .
H13A H 0.776840 -0.148497 0.553869 0.069 Uiso 1 1 calc R U . . .
H13B H 0.901632 -0.098939 0.484467 0.069 Uiso 1 1 calc R U . . .
H13C H 0.847147 -0.176916 0.449517 0.069 Uiso 1 1 calc R U . . .
C14 C 0.66490(19) -0.09430(14) 0.33503(14) 0.0380(4) Uani 1 1 d . . . . .
H14A H 0.766719 -0.134399 0.313671 0.057 Uiso 1 1 calc R U . . .
H14B H 0.623818 -0.060198 0.280336 0.057 Uiso 1 1 calc R U . . .
H14C H 0.618750 -0.150393 0.379365 0.057 Uiso 1 1 calc R U . . .
C15 C 0.77112(14) 0.44040(11) 0.23015(10) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.72649(16) 0.51161(12) 0.14755(10) 0.0239(3) Uani 1 1 d . . . . .
C17 C 0.6734(2) 0.63228(14) 0.14298(13) 0.0353(4) Uani 1 1 d . . . . .
H17 H 0.636042 0.681444 0.090971 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6734(2) 0.68240(14) 0.21178(14) 0.0416(4) Uani 1 1 d . . . . .
H18 H 0.626909 0.763569 0.211139 0.050 Uiso 1 1 calc R U . . .
C19 C 0.74222(19) 0.61260(14) 0.28159(12) 0.0336(3) Uani 1 1 d . . . . .
H19 H 0.751476 0.648116 0.324712 0.040 Uiso 1 1 calc R U . . .
C20 C 0.79835(15) 0.49145(12) 0.29032(10) 0.0230(3) Uani 1 1 d . . . . .
C21 C 0.74831(16) 0.46055(13) 0.06169(10) 0.0257(3) Uani 1 1 d D . . . .
C22 C 0.63935(17) 0.40053(14) 0.07750(11) 0.0300(3) Uani 1 1 d . . . . .
H22A H 0.663515 0.362871 0.023950 0.045 Uiso 1 1 calc R U . . .
H22B H 0.544698 0.458827 0.082641 0.045 Uiso 1 1 calc R U . . .
H22C H 0.640168 0.341514 0.136014 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7336(2) 0.55708(16) -0.02736(12) 0.0371(4) Uani 1 1 d . . . . .
H23A H 0.799242 0.600026 -0.039302 0.056 Uiso 1 1 calc R U . . .
H23B H 0.636136 0.610975 -0.017502 0.056 Uiso 1 1 calc R U . . .
H23C H 0.756014 0.521641 -0.081891 0.056 Uiso 1 1 calc R U . . .
C24 C 0.89906(17) 0.37450(15) 0.03920(11) 0.0305(3) Uani 1 1 d . . . . .
H24A H 0.910794 0.308850 0.092804 0.046 Uiso 1 1 calc R U . . .
H24B H 0.967757 0.414311 0.027881 0.046 Uiso 1 1 calc R U . . .
H24C H 0.915007 0.345317 -0.017476 0.046 Uiso 1 1 calc R U . . .
C25 C 0.89962(16) 0.41855(13) 0.35459(10) 0.0249(3) Uani 1 1 d . . . . .
C26 C 0.84030(16) 0.33371(14) 0.43820(10) 0.0272(3) Uani 1 1 d . . . . .
H26A H 0.910564 0.288696 0.475166 0.041 Uiso 1 1 calc R U . . .
H26B H 0.819041 0.280313 0.414460 0.041 Uiso 1 1 calc R U . . .
H26C H 0.753312 0.377818 0.478516 0.041 Uiso 1 1 calc R U . . .
C27 C 1.04009(16) 0.35101(15) 0.29312(11) 0.0300(3) Uani 1 1 d . . . . .
H27A H 1.107813 0.306296 0.332012 0.045 Uiso 1 1 calc R U . . .
H27B H 1.079007 0.406279 0.241222 0.045 Uiso 1 1 calc R U . . .
H27C H 1.022878 0.297445 0.267003 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9358(2) 0.49602(17) 0.39676(13) 0.0385(4) Uani 1 1 d . . . . .
H28A H 0.849288 0.540261 0.437288 0.058 Uiso 1 1 calc R U . . .
H28B H 0.977202 0.550378 0.345426 0.058 Uiso 1 1 calc R U . . .
H28C H 1.004126 0.446799 0.434443 0.058 Uiso 1 1 calc R U . . .
C29 C 1.2753(4) 0.0902(4) 0.1138(2) 0.1144(16) Uani 1 1 d . . . . .
H29A H 1.358007 0.104601 0.064709 0.172 Uiso 1 1 calc R U . . .
H29B H 1.303533 0.045996 0.172548 0.172 Uiso 1 1 calc R U . . .
H29C H 1.202319 0.164902 0.125075 0.172 Uiso 1 1 calc R U . . .
C30 C 1.1957(3) 0.0822(2) -0.00950(15) 0.0685(7) Uani 1 1 d . . . . .
H30A H 1.132789 0.162639 -0.006953 0.103 Uiso 1 1 calc R U . . .
H30B H 1.151752 0.040867 -0.029230 0.103 Uiso 1 1 calc R U . . .
H30C H 1.286558 0.083051 -0.055111 0.103 Uiso 1 1 calc R U . . .
C31 C 1.3148(3) -0.0952(2) 0.0774(2) 0.0842(10) Uani 1 1 d D U . . .
H31A H 1.412148 -0.095115 0.067706 0.101 Uiso 1 1 calc R U . A 1
H31B H 1.312580 -0.114731 0.020055 0.101 Uiso 1 1 calc R U . A 1
C32A C 1.2892(4) -0.1914(4) 0.1589(4) 0.0463(13) Uani 0.508(7) 1 d D U P B 1
H32A H 1.340494 -0.267012 0.137472 0.056 Uiso 0.508(7) 1 calc R U P B 1
H32B H 1.329119 -0.192046 0.209005 0.056 Uiso 0.508(7) 1 calc R U P B 1
C32 C 1.2583(5) -0.1805(3) 0.1033(3) 0.0445(13) Uani 0.492(7) 1 d D U P B 2
H32C H 1.335594 -0.256105 0.107476 0.053 Uiso 0.492(7) 1 calc R U P B 2
H32D H 1.216313 -0.175106 0.052644 0.053 Uiso 0.492(7) 1 calc R U P B 2
C33 C 1.0771(3) -0.2433(2) 0.1727(3) 0.0786(9) Uani 1 1 d . . . . .
H33A H 1.064448 -0.207562 0.108591 0.118 Uiso 1 1 calc R U . . .
H33B H 0.984393 -0.239474 0.217428 0.118 Uiso 1 1 calc R U . . .
H33C H 1.137106 -0.325091 0.174484 0.118 Uiso 1 1 calc R U . . .
C34 C 1.2042(8) -0.2254(4) 0.2744(4) 0.0589(17) Uani 0.508(7) 1 d D U P B 1
H34A H 1.131723 -0.237328 0.333153 0.088 Uiso 0.508(7) 1 calc R U P B 1
H34B H 1.279195 -0.300106 0.265878 0.088 Uiso 0.508(7) 1 calc R U P B 1
H34C H 1.244975 -0.169774 0.277969 0.088 Uiso 0.508(7) 1 calc R U P B 1
C34A C 1.1246(6) -0.2434(4) 0.3042(3) 0.0409(10) Uani 0.492(7) 1 d D U P B 2
H34D H 1.164892 -0.211987 0.335735 0.061 Uiso 0.492(7) 1 calc R U P B 2
H34E H 1.023456 -0.229682 0.335209 0.061 Uiso 0.492(7) 1 calc R U P B 2
H34F H 1.173689 -0.327566 0.308315 0.061 Uiso 0.492(7) 1 calc R U P B 2
Li1 Li 1.0404(3) -0.0013(2) 0.18735(19) 0.0283(5) Uani 1 1 d . . . . .
O1 O 0.79411(10) 0.32451(8) 0.24974(7) 0.01971(19) Uani 1 1 d . . . . .
Zr1 Zr 0.73116(2) 0.18055(2) 0.31362(2) 0.01583(4) Uani 1 1 d . . . . .
Cl1 Cl 0.81200(3) 0.09546(3) 0.16384(2) 0.02334(7) Uani 1 1 d . . . . .
Cl2 Cl 0.99246(3) 0.06956(3) 0.32159(2) 0.02353(7) Uani 1 1 d . . . . .
N1 N 1.21915(16) 0.02342(14) 0.08298(10) 0.0375(3) Uani 1 1 d . . . . .
N2 N 1.14306(15) -0.18156(12) 0.19825(11) 0.0346(3) Uani 1 1 d D U . . .


_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 1.414(2) . ?
C1 C8 1.4400(19) . ?
C1 C9 1.502(2) . ?
C1 Zr1 2.5601(14) . ?
C2 C3 1.416(2) . ?
C2 C10 1.500(2) . ?
C2 Zr1 2.7014(14) . ?
C3 C4 1.4382(19) . ?
C3 C11 1.5040(19) . ?
C3 Zr1 2.4797(14) . ?
C4 C5 1.438(2) . ?
C4 C8 1.4527(19) . ?
C4 Zr1 2.2563(13) . ?
C5 C6 1.425(2) . ?
C5 C12 1.510(2) . ?
C5 Zr1 2.4603(14) . ?
C6 C7 1.401(2) . ?
C6 C13 1.499(2) . ?
C6 Zr1 2.7093(14) . ?
C7 C8 1.442(2) . ?
C7 C14 1.497(2) . ?
C7 Zr1 2.5971(14) . ?
C8 Zr1 2.2907(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 O1 1.3459(16) . ?
C15 C16 1.4232(19) . ?
C15 C20 1.4244(19) . ?
C16 C17 1.396(2) . ?
C16 C21 1.543(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.539(2) . ?
C21 C22 1.533(2) . ?
C21 C24 1.533(2) . ?
C21 C23 1.541(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(2) . ?
C25 C28 1.538(2) . ?
C25 C27 1.539(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N1 1.453(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.443(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.330(5) . ?
C31 N1 1.457(3) . ?
C31 C32A 1.494(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32A N2 1.426(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32 N2 1.549(4) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 N2 1.430(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N2 1.390(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A N2 1.557(4) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
Li1 N1 2.083(3) . ?
Li1 N2 2.094(3) . ?
Li1 Cl2 2.307(3) . ?
Li1 Cl1 2.344(3) . ?
Li1 Zr1 3.500(3) . ?
O1 Zr1 2.0399(9) . ?
Zr1 Cl1 2.5635(3) . ?
Zr1 Cl2 2.5960(3) . ?

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 C8 106.55(12) . . ?
C2 C1 C9 126.46(14) . . ?
C8 C1 C9 126.38(13) . . ?
C2 C1 Zr1 80.02(8) . . ?
C8 C1 Zr1 62.71(7) . . ?
C9 C1 Zr1 128.56(10) . . ?
C1 C2 C3 110.53(12) . . ?
C1 C2 C10 126.66(14) . . ?
C3 C2 C10 122.63(14) . . ?
C1 C2 Zr1 68.96(8) . . ?
C3 C2 Zr1 65.66(8) . . ?
C10 C2 Zr1 136.20(10) . . ?
C2 C3 C4 107.28(12) . . ?
C2 C3 C11 123.64(14) . . ?
C4 C3 C11 128.38(14) . . ?
C2 C3 Zr1 83.00(8) . . ?
C4 C3 Zr1 64.00(7) . . ?
C11 C3 Zr1 125.92(10) . . ?
C5 C4 C3 133.28(13) . . ?
C5 C4 C8 107.43(12) . . ?
C3 C4 C8 107.06(12) . . ?
C5 C4 Zr1 80.19(8) . . ?
C3 C4 Zr1 81.05(8) . . ?
C8 C4 Zr1 72.66(7) . . ?
C6 C5 C4 106.40(13) . . ?
C6 C5 C12 124.04(14) . . ?
C4 C5 C12 127.93(14) . . ?
C6 C5 Zr1 83.92(9) . . ?
C4 C5 Zr1 64.65(7) . . ?
C12 C5 Zr1 127.84(11) . . ?
C7 C6 C5 111.06(13) . . ?
C7 C6 C13 126.04(16) . . ?
C5 C6 C13 122.89(16) . . ?
C7 C6 Zr1 70.31(8) . . ?
C5 C6 Zr1 64.55(8) . . ?
C13 C6 Zr1 133.51(11) . . ?
C6 C7 C8 106.70(13) . . ?
C6 C7 C14 125.88(15) . . ?
C8 C7 C14 127.20(15) . . ?
C6 C7 Zr1 79.18(9) . . ?
C8 C7 Zr1 61.47(7) . . ?
C14 C7 Zr1 128.04(10) . . ?
C1 C8 C7 135.20(13) . . ?
C1 C8 C4 108.23(12) . . ?
C7 C8 C4 107.93(12) . . ?
C1 C8 Zr1 83.33(8) . . ?
C7 C8 Zr1 84.94(8) . . ?
C4 C8 Zr1 70.09(7) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 120.75(12) . . ?
O1 C15 C20 119.59(12) . . ?
C16 C15 C20 119.60(12) . . ?
C17 C16 C15 117.25(14) . . ?
C17 C16 C21 120.33(13) . . ?
C15 C16 C21 122.16(12) . . ?
C18 C17 C16 122.04(15) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 119.02(15) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 121.74(15) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 117.51(13) . . ?
C19 C20 C25 120.50(13) . . ?
C15 C20 C25 121.63(12) . . ?
C22 C21 C24 110.24(13) . . ?
C22 C21 C23 106.32(12) . . ?
C24 C21 C23 106.93(13) . . ?
C22 C21 C16 112.71(12) . . ?
C24 C21 C16 109.30(12) . . ?
C23 C21 C16 111.15(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 106.60(12) . . ?
C26 C25 C27 110.10(13) . . ?
C28 C25 C27 106.53(13) . . ?
C26 C25 C20 113.54(12) . . ?
C28 C25 C20 111.92(13) . . ?
C27 C25 C20 107.94(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N1 118.0(2) . . ?
N1 C31 C32A 118.4(2) . . ?
N1 C31 H31A 107.7 . . ?
C32A C31 H31A 107.7 . . ?
N1 C31 H31B 107.7 . . ?
C32A C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
N2 C32A C31 113.7(3) . . ?
N2 C32A H32A 108.8 . . ?
C31 C32A H32A 108.8 . . ?
N2 C32A H32B 108.8 . . ?
C31 C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C31 C32 N2 116.1(3) . . ?
C31 C32 H32C 108.3 . . ?
N2 C32 H32C 108.3 . . ?
C31 C32 H32D 108.3 . . ?
N2 C32 H32D 108.3 . . ?
H32C C32 H32D 107.4 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C34A H34D 109.5 . . ?
N2 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
N2 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N1 Li1 N2 88.02(12) . . ?
N1 Li1 Cl2 114.63(12) . . ?
N2 Li1 Cl2 115.17(13) . . ?
N1 Li1 Cl1 121.45(13) . . ?
N2 Li1 Cl1 124.53(13) . . ?
Cl2 Li1 Cl1 94.94(9) . . ?
N1 Li1 Zr1 135.10(12) . . ?
N2 Li1 Zr1 136.16(12) . . ?
Cl2 Li1 Zr1 47.87(5) . . ?
Cl1 Li1 Zr1 47.09(5) . . ?
C15 O1 Zr1 152.49(9) . . ?
O1 Zr1 C4 124.23(4) . . ?
O1 Zr1 C8 144.38(4) . . ?
C4 Zr1 C8 37.25(5) . . ?
O1 Zr1 C5 129.26(5) . . ?
C4 Zr1 C5 35.16(5) . . ?
C8 Zr1 C5 58.61(5) . . ?
O1 Zr1 C3 91.97(4) . . ?
C4 Zr1 C3 34.95(5) . . ?
C8 Zr1 C3 58.17(5) . . ?
C5 Zr1 C3 64.61(5) . . ?
O1 Zr1 C1 114.27(4) . . ?
C4 Zr1 C1 57.82(5) . . ?
C8 Zr1 C1 33.96(5) . . ?
C5 Zr1 C1 89.13(5) . . ?
C3 Zr1 C1 54.92(5) . . ?
O1 Zr1 Cl1 96.17(3) . . ?
C4 Zr1 Cl1 130.92(4) . . ?
C8 Zr1 Cl1 93.70(4) . . ?
C5 Zr1 Cl1 132.66(4) . . ?
C3 Zr1 Cl1 135.43(3) . . ?
C1 Zr1 Cl1 82.09(3) . . ?
O1 Zr1 Cl2 86.25(3) . . ?
C4 Zr1 Cl2 121.99(4) . . ?
C8 Zr1 Cl2 128.95(4) . . ?
C5 Zr1 Cl2 86.85(4) . . ?
C3 Zr1 Cl2 141.12(3) . . ?
C1 Zr1 Cl2 155.89(3) . . ?
Cl1 Zr1 Cl2 83.242(11) . . ?
O1 Zr1 C7 175.39(4) . . ?
C4 Zr1 C7 57.16(5) . . ?
C8 Zr1 C7 33.58(5) . . ?
C5 Zr1 C7 54.77(5) . . ?
C3 Zr1 C7 88.18(5) . . ?
C1 Zr1 C7 62.22(5) . . ?
Cl1 Zr1 C7 80.54(3) . . ?
Cl2 Zr1 C7 96.52(3) . . ?
O1 Zr1 C2 90.60(4) . . ?
C4 Zr1 C2 54.34(5) . . ?
C8 Zr1 C2 53.78(5) . . ?
C5 Zr1 C2 89.30(5) . . ?
C3 Zr1 C2 31.34(4) . . ?
C1 Zr1 C2 31.02(4) . . ?
Cl1 Zr1 C2 104.64(3) . . ?
Cl2 Zr1 C2 171.80(3) . . ?
C7 Zr1 C2 87.13(4) . . ?
O1 Zr1 C6 154.09(4) . . ?
C4 Zr1 C6 54.06(5) . . ?
C8 Zr1 C6 53.49(5) . . ?
C5 Zr1 C6 31.53(5) . . ?
C3 Zr1 C6 88.86(5) . . ?
C1 Zr1 C6 87.16(5) . . ?
Cl1 Zr1 C6 101.33(4) . . ?
Cl2 Zr1 C6 77.09(3) . . ?
C7 Zr1 C6 30.52(5) . . ?
C2 Zr1 C6 103.13(4) . . ?
O1 Zr1 Li1 92.46(5) . . ?
C4 Zr1 Li1 141.46(6) . . ?
C8 Zr1 Li1 117.02(6) . . ?
C5 Zr1 Li1 113.64(6) . . ?
C3 Zr1 Li1 175.19(5) . . ?
C1 Zr1 Li1 121.26(5) . . ?
Cl1 Zr1 Li1 42.04(4) . . ?
Cl2 Zr1 Li1 41.22(4) . . ?
C7 Zr1 Li1 87.26(5) . . ?
C2 Zr1 Li1 146.67(5) . . ?
C6 Zr1 Li1 87.97(6) . . ?
Li1 Cl1 Zr1 90.88(6) . . ?
Li1 Cl2 Zr1 90.90(7) . . ?
C30 N1 C29 108.7(2) . . ?
C30 N1 C31 108.67(19) . . ?
C29 N1 C31 112.5(3) . . ?
C30 N1 Li1 115.17(17) . . ?
C29 N1 Li1 108.33(15) . . ?
C31 N1 Li1 103.43(15) . . ?
C34 N2 C32A 74.2(5) . . ?
C34 N2 C33 123.2(3) . . ?
C32A N2 C33 122.3(3) . . ?
C33 N2 C32 93.8(3) . . ?
C33 N2 C34A 96.6(3) . . ?
C32 N2 C34A 140.6(3) . . ?
C34 N2 Li1 110.1(2) . . ?
C32A N2 Li1 103.7(2) . . ?
C33 N2 Li1 115.60(15) . . ?
C32 N2 Li1 98.86(18) . . ?
C34A N2 Li1 110.28(19) . . ?

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
C8 C1 C2 C3 5.46(16) . . . . ?
C9 C1 C2 C3 176.94(14) . . . . ?
Zr1 C1 C2 C3 -52.00(10) . . . . ?
C8 C1 C2 C10 -169.89(14) . . . . ?
C9 C1 C2 C10 1.6(2) . . . . ?
Zr1 C1 C2 C10 132.66(14) . . . . ?
C8 C1 C2 Zr1 57.45(9) . . . . ?
C9 C1 C2 Zr1 -131.06(15) . . . . ?
C1 C2 C3 C4 -6.13(16) . . . . ?
C10 C2 C3 C4 169.43(13) . . . . ?
Zr1 C2 C3 C4 -59.95(9) . . . . ?
C1 C2 C3 C11 -177.25(13) . . . . ?
C10 C2 C3 C11 -1.7(2) . . . . ?
Zr1 C2 C3 C11 128.93(14) . . . . ?
C1 C2 C3 Zr1 53.82(11) . . . . ?
C10 C2 C3 Zr1 -130.61(13) . . . . ?
C2 C3 C4 C5 140.27(16) . . . . ?
C11 C3 C4 C5 -49.2(2) . . . . ?
Zr1 C3 C4 C5 67.34(15) . . . . ?
C2 C3 C4 C8 4.27(15) . . . . ?
C11 C3 C4 C8 174.83(14) . . . . ?
Zr1 C3 C4 C8 -68.66(9) . . . . ?
C2 C3 C4 Zr1 72.92(10) . . . . ?
C11 C3 C4 Zr1 -116.51(14) . . . . ?
C3 C4 C5 C6 -142.51(16) . . . . ?
C8 C4 C5 C6 -6.63(15) . . . . ?
Zr1 C4 C5 C6 -74.83(10) . . . . ?
C3 C4 C5 C12 51.7(2) . . . . ?
C8 C4 C5 C12 -172.36(14) . . . . ?
Zr1 C4 C5 C12 119.43(15) . . . . ?
C3 C4 C5 Zr1 -67.68(15) . . . . ?
C8 C4 C5 Zr1 68.20(9) . . . . ?
C4 C5 C6 C7 6.97(17) . . . . ?
C12 C5 C6 C7 173.41(14) . . . . ?
Zr1 C5 C6 C7 -54.33(11) . . . . ?
C4 C5 C6 C13 -171.82(14) . . . . ?
C12 C5 C6 C13 -5.4(2) . . . . ?
Zr1 C5 C6 C13 126.89(14) . . . . ?
C4 C5 C6 Zr1 61.30(9) . . . . ?
C12 C5 C6 Zr1 -132.27(15) . . . . ?
C5 C6 C7 C8 -4.42(17) . . . . ?
C13 C6 C7 C8 174.32(15) . . . . ?
Zr1 C6 C7 C8 -55.60(9) . . . . ?
C5 C6 C7 C14 -179.33(14) . . . . ?
C13 C6 C7 C14 -0.6(3) . . . . ?
Zr1 C6 C7 C14 129.49(15) . . . . ?
C5 C6 C7 Zr1 51.18(11) . . . . ?
C13 C6 C7 Zr1 -130.08(15) . . . . ?
C2 C1 C8 C7 -144.99(16) . . . . ?
C9 C1 C8 C7 43.5(2) . . . . ?
Zr1 C1 C8 C7 -75.89(16) . . . . ?
C2 C1 C8 C4 -2.65(15) . . . . ?
C9 C1 C8 C4 -174.14(14) . . . . ?
Zr1 C1 C8 C4 66.45(9) . . . . ?
C2 C1 C8 Zr1 -69.09(10) . . . . ?
C9 C1 C8 Zr1 119.41(14) . . . . ?
C6 C7 C8 C1 142.53(16) . . . . ?
C14 C7 C8 C1 -42.6(3) . . . . ?
Zr1 C7 C8 C1 75.25(16) . . . . ?
C6 C7 C8 C4 0.11(15) . . . . ?
C14 C7 C8 C4 174.94(14) . . . . ?
Zr1 C7 C8 C4 -67.17(9) . . . . ?
C6 C7 C8 Zr1 67.28(11) . . . . ?
C14 C7 C8 Zr1 -117.89(15) . . . . ?
C5 C4 C8 C1 -148.99(12) . . . . ?
C3 C4 C8 C1 -1.00(15) . . . . ?
Zr1 C4 C8 C1 -75.56(10) . . . . ?
C5 C4 C8 C7 4.10(15) . . . . ?
C3 C4 C8 C7 152.09(12) . . . . ?
Zr1 C4 C8 C7 77.54(10) . . . . ?
C5 C4 C8 Zr1 -73.44(9) . . . . ?
C3 C4 C8 Zr1 74.55(9) . . . . ?
O1 C15 C16 C17 165.45(14) . . . . ?
C20 C15 C16 C17 -17.6(2) . . . . ?
O1 C15 C16 C21 -20.4(2) . . . . ?
C20 C15 C16 C21 156.56(13) . . . . ?
C15 C16 C17 C18 4.8(3) . . . . ?
C21 C16 C17 C18 -169.46(17) . . . . ?
C16 C17 C18 C19 7.4(3) . . . . ?
C17 C18 C19 C20 -6.9(3) . . . . ?
C18 C19 C20 C15 -5.7(2) . . . . ?
C18 C19 C20 C25 167.56(16) . . . . ?
O1 C15 C20 C19 -164.97(14) . . . . ?
C16 C15 C20 C19 18.0(2) . . . . ?
O1 C15 C20 C25 21.9(2) . . . . ?
C16 C15 C20 C25 -155.09(13) . . . . ?
C17 C16 C21 C22 -107.93(17) . . . . ?
C15 C16 C21 C22 78.07(18) . . . . ?
C17 C16 C21 C24 129.12(15) . . . . ?
C15 C16 C21 C24 -44.88(18) . . . . ?
C17 C16 C21 C23 11.3(2) . . . . ?
C15 C16 C21 C23 -162.69(14) . . . . ?
C19 C20 C25 C26 116.00(16) . . . . ?
C15 C20 C25 C26 -71.07(17) . . . . ?
C19 C20 C25 C28 -4.7(2) . . . . ?
C15 C20 C25 C28 168.20(14) . . . . ?
C19 C20 C25 C27 -121.65(16) . . . . ?
C15 C20 C25 C27 51.28(17) . . . . ?
N1 C31 C32A N2 40.6(6) . . . . ?
N1 C31 C32 N2 -47.2(5) . . . . ?
C16 C15 O1 Zr1 -93.3(2) . . . . ?
C20 C15 O1 Zr1 89.8(2) . . . . ?
C32 C31 N1 C30 -97.1(4) . . . . ?
C32A C31 N1 C30 -142.1(4) . . . . ?
C32 C31 N1 C29 142.5(4) . . . . ?
C32A C31 N1 C29 97.4(4) . . . . ?
C32 C31 N1 Li1 25.8(4) . . . . ?
C32A C31 N1 Li1 -19.3(4) . . . . ?
C31 C32A N2 C34 -143.3(4) . . . . ?
C31 C32A N2 C33 97.0(4) . . . . ?
C31 C32A N2 Li1 -36.0(4) . . . . ?
C31 C32 N2 C33 155.2(4) . . . . ?
C31 C32 N2 C34A -99.5(4) . . . . ?
C31 C32 N2 Li1 38.5(4) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpr021
_database_code_depnum_ccdc_archive 'CCDC 2057995'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 O4 Zr'
_chemical_formula_weight         523.75

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8414(5)
_cell_length_b                   11.4573(5)
_cell_length_c                   11.9108(5)
_cell_angle_alpha                114.746(4)
_cell_angle_beta                 92.331(4)
_cell_angle_gamma                98.792(4)
_cell_volume                     1197.13(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6803
_cell_measurement_theta_min      4.2850
_cell_measurement_theta_max      76.0990

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    4.019
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;   
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            11326
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.115
_diffrn_reflns_theta_max         76.306
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4939
_reflns_number_gt                4685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.3058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4939
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.99243(2) 0.13244(2) 0.15227(2) 0.01855(5) Uani 1 1 d . . . . .
O1 O 1.07400(12) 0.07516(10) -0.03512(10) 0.0224(2) Uani 1 1 d . . . . .
C15 C 1.14615(17) 0.16628(15) -0.06832(14) 0.0226(3) Uani 1 1 d . . . . .
C16 C 1.10360(18) 0.17626(16) -0.17521(15) 0.0257(3) Uani 1 1 d . . . . .
H16 H 1.0238 0.1182 -0.2278 0.031 Uiso 1 1 calc R U . . .
C17 C 1.17616(19) 0.27063(17) -0.20745(16) 0.0284(3) Uani 1 1 d . . . . .
H17 H 1.1462 0.2763 -0.2816 0.034 Uiso 1 1 calc R U . . .
C18 C 1.29213(19) 0.35581(17) -0.13020(16) 0.0288(3) Uani 1 1 d . . . . .
C19 C 1.3371(2) 0.34462(19) -0.02358(17) 0.0335(4) Uani 1 1 d . . . . .
H19 H 1.4174 0.4020 0.0286 0.040 Uiso 1 1 calc R U . . .
C20 C 1.26518(19) 0.25019(18) 0.00678(15) 0.0295(4) Uani 1 1 d . . . . .
H20 H 1.2971 0.2425 0.0793 0.035 Uiso 1 1 calc R U . . .
O2 O 1.37016(16) 0.45424(14) -0.14988(14) 0.0403(3) Uani 1 1 d . . . . .
C21 C 1.3267(2) 0.4738(2) -0.25470(19) 0.0386(4) Uani 1 1 d . . . . .
H21A H 1.3313 0.3961 -0.3311 0.058 Uiso 1 1 calc R U . . .
H21B H 1.3876 0.5500 -0.2547 0.058 Uiso 1 1 calc R U . . .
H21C H 1.2313 0.4890 -0.2507 0.058 Uiso 1 1 calc R U . . .
O3 O 1.18645(13) 0.13737(13) 0.21833(11) 0.0305(3) Uani 1 1 d . . . . .
C22 C 1.28977(18) 0.16925(17) 0.30869(15) 0.0273(3) Uani 1 1 d . . . . .
C23 C 1.4002(2) 0.2718(2) 0.33171(18) 0.0375(4) Uani 1 1 d . . . . .
H23 H 1.4033 0.3171 0.2805 0.045 Uiso 1 1 calc R U . . .
C24 C 1.5049(2) 0.3087(2) 0.42746(19) 0.0405(5) Uani 1 1 d . . . . .
H24 H 1.5787 0.3791 0.4416 0.049 Uiso 1 1 calc R U . . .
C25 C 1.5031(2) 0.2438(2) 0.50294(17) 0.0352(4) Uani 1 1 d . . . . .
C26 C 1.3959(2) 0.1400(2) 0.48027(17) 0.0341(4) Uani 1 1 d . . . . .
H26 H 1.3940 0.0942 0.5309 0.041 Uiso 1 1 calc R U . . .
C27 C 1.2906(2) 0.10301(18) 0.38306(17) 0.0319(4) Uani 1 1 d . . . . .
H27 H 1.2182 0.0311 0.3676 0.038 Uiso 1 1 calc R U . . .
O4 O 1.61084(18) 0.28997(19) 0.59616(15) 0.0545(4) Uani 1 1 d . . . . .
C28 C 1.6011(3) 0.2428(3) 0.6884(2) 0.0526(6) Uani 1 1 d . . . . .
H28A H 1.5981 0.1482 0.6500 0.079 Uiso 1 1 calc R U . . .
H28B H 1.5166 0.2615 0.7279 0.079 Uiso 1 1 calc R U . . .
H28C H 1.6820 0.2861 0.7514 0.079 Uiso 1 1 calc R U . . .
C1 C 0.9751(2) 0.28424(17) 0.37443(15) 0.0287(3) Uani 1 1 d . . . . .
C2 C 0.8884(2) 0.17023(17) 0.36740(16) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.78134(19) 0.12251(17) 0.26648(16) 0.0281(3) Uani 1 1 d . . . . .
C4 C 0.79660(17) 0.21504(16) 0.21347(15) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.77652(19) 0.20544(17) 0.08966(16) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.8813(2) 0.29836(17) 0.08180(16) 0.0286(3) Uani 1 1 d . . . . .
C7 C 0.97653(19) 0.36110(16) 0.19385(16) 0.0273(3) Uani 1 1 d . . . . .
C8 C 0.91771(18) 0.31484(15) 0.27946(15) 0.0247(3) Uani 1 1 d . . . . .
C9 C 1.0948(2) 0.3646(2) 0.47107(17) 0.0410(5) Uani 1 1 d . . . . .
H9A H 1.1636 0.4061 0.4353 0.061 Uiso 1 1 calc R U . . .
H9B H 1.1370 0.3081 0.4996 0.061 Uiso 1 1 calc R U . . .
H9C H 1.0625 0.4322 0.5416 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9007(3) 0.1128(2) 0.45897(19) 0.0443(5) Uani 1 1 d . . . . .
H10A H 0.8530 0.0212 0.4210 0.067 Uiso 1 1 calc R U . . .
H10B H 0.8585 0.1622 0.5333 0.067 Uiso 1 1 calc R U . . .
H10C H 0.9987 0.1174 0.4824 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6577(2) 0.0161(2) 0.2395(2) 0.0393(4) Uani 1 1 d . . . . .
H11A H 0.6287 -0.0282 0.1496 0.059 Uiso 1 1 calc R U . . .
H11B H 0.5817 0.0543 0.2828 0.059 Uiso 1 1 calc R U . . .
H11C H 0.6821 -0.0474 0.2684 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6588(2) 0.1212(2) -0.0090(2) 0.0436(5) Uani 1 1 d . . . . .
H12A H 0.6792 0.1217 -0.0886 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5736 0.1553 0.0143 0.065 Uiso 1 1 calc R U . . .
H12C H 0.6466 0.0314 -0.0171 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8848(3) 0.3371(2) -0.02330(19) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.8553 0.2592 -0.1022 0.063 Uiso 1 1 calc R U . . .
H13B H 0.9792 0.3788 -0.0240 0.063 Uiso 1 1 calc R U . . .
H13C H 0.8221 0.3987 -0.0127 0.063 Uiso 1 1 calc R U . . .
C14 C 1.0929(2) 0.47485(19) 0.2229(2) 0.0409(4) Uani 1 1 d . . . . .
H14A H 1.1381 0.4622 0.1479 0.061 Uiso 1 1 calc R U . . .
H14B H 1.1604 0.4805 0.2886 0.061 Uiso 1 1 calc R U . . .
H14C H 1.0559 0.5559 0.2512 0.061 Uiso 1 1 calc R U . . .


_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 O3 2.0190(13) . ?
Zr1 O1 2.1688(11) 2_755 ?
Zr1 C8 2.2612(15) . ?
Zr1 O1 2.2665(11) . ?
Zr1 C4 2.2881(16) . ?
Zr1 C7 2.4856(16) . ?
Zr1 C1 2.5160(16) . ?
Zr1 C3 2.5429(17) . ?
Zr1 C5 2.5898(17) . ?
Zr1 C2 2.6872(17) . ?
Zr1 C6 2.7222(17) . ?
Zr1 Zr1 3.6545(3) 2_755 ?
O1 C15 1.3756(19) . ?
O1 Zr1 2.1688(11) 2_755 ?
C15 C16 1.379(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.400(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 O2 1.374(2) . ?
C18 C19 1.390(3) . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O2 C21 1.419(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3 C22 1.339(2) . ?
C22 C27 1.387(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 O4 1.370(2) . ?
C25 C26 1.387(3) . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O4 C28 1.414(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 C2 1.415(3) . ?
C1 C8 1.436(2) . ?
C1 C9 1.494(3) . ?
C2 C3 1.423(3) . ?
C2 C10 1.501(2) . ?
C3 C4 1.437(2) . ?
C3 C11 1.502(3) . ?
C4 C5 1.435(2) . ?
C4 C8 1.449(2) . ?
C5 C6 1.400(3) . ?
C5 C12 1.501(2) . ?
C6 C7 1.437(3) . ?
C6 C13 1.493(2) . ?
C7 C8 1.436(2) . ?
C7 C14 1.504(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
O3 Zr1 O1 100.99(5) . 2_755 ?
O3 Zr1 C8 109.39(6) . . ?
O1 Zr1 C8 143.36(5) 2_755 . ?
O3 Zr1 O1 85.73(5) . . ?
O1 Zr1 O1 69.05(5) 2_755 . ?
C8 Zr1 O1 131.88(5) . . ?
O3 Zr1 C4 141.92(5) . . ?
O1 Zr1 C4 106.70(5) 2_755 . ?
C8 Zr1 C4 37.15(6) . . ?
O1 Zr1 C4 128.37(5) . . ?
O3 Zr1 C7 106.59(6) . . ?
O1 Zr1 C7 148.32(5) 2_755 . ?
C8 Zr1 C7 34.82(6) . . ?
O1 Zr1 C7 97.49(5) . . ?
C4 Zr1 C7 58.36(6) . . ?
O3 Zr1 C1 84.20(6) . . ?
O1 Zr1 C1 135.54(5) 2_755 . ?
C8 Zr1 C1 34.46(6) . . ?
O1 Zr1 C1 154.92(5) . . ?
C4 Zr1 C1 57.73(6) . . ?
C7 Zr1 C1 63.80(6) . . ?
O3 Zr1 C3 124.19(6) . . ?
O1 Zr1 C3 88.23(5) 2_755 . ?
C8 Zr1 C3 57.94(6) . . ?
O1 Zr1 C3 146.20(5) . . ?
C4 Zr1 C3 34.09(6) . . ?
C7 Zr1 C3 88.99(6) . . ?
C1 Zr1 C3 54.95(6) . . ?
O3 Zr1 C5 161.37(6) . . ?
O1 Zr1 C5 96.57(5) 2_755 . ?
C8 Zr1 C5 57.07(6) . . ?
O1 Zr1 C5 94.87(5) . . ?
C4 Zr1 C5 33.50(6) . . ?
C7 Zr1 C5 54.84(6) . . ?
C1 Zr1 C5 87.62(6) . . ?
C3 Zr1 C5 62.16(6) . . ?
O3 Zr1 C2 94.23(6) . . ?
O1 Zr1 C2 104.42(5) 2_755 . ?
C8 Zr1 C2 54.38(6) . . ?
O1 Zr1 C2 173.29(5) . . ?
C4 Zr1 C2 54.05(6) . . ?
C7 Zr1 C2 88.97(5) . . ?
C1 Zr1 C2 31.35(6) . . ?
C3 Zr1 C2 31.42(6) . . ?
C5 Zr1 C2 87.32(6) . . ?
O3 Zr1 C6 132.21(6) . . ?
O1 Zr1 C6 116.70(5) 2_755 . ?
C8 Zr1 C6 53.76(5) . . ?
O1 Zr1 C6 81.82(5) . . ?
C4 Zr1 C6 53.20(6) . . ?
C7 Zr1 C6 31.62(6) . . ?
C1 Zr1 C6 88.08(5) . . ?
C3 Zr1 C6 86.98(6) . . ?
C5 Zr1 C6 30.44(6) . . ?
C2 Zr1 C6 103.01(5) . . ?
O3 Zr1 Zr1 93.84(4) . 2_755 ?
O1 Zr1 Zr1 35.39(3) 2_755 2_755 ?
C8 Zr1 Zr1 152.89(4) . 2_755 ?
O1 Zr1 Zr1 33.66(3) . 2_755 ?
C4 Zr1 Zr1 123.74(4) . 2_755 ?
C7 Zr1 Zr1 125.86(4) . 2_755 ?
C1 Zr1 Zr1 170.15(4) . 2_755 ?
C3 Zr1 Zr1 119.80(4) . 2_755 ?
C5 Zr1 Zr1 96.93(4) . 2_755 ?
C2 Zr1 Zr1 139.79(4) . 2_755 ?
C6 Zr1 Zr1 100.27(4) . 2_755 ?
C15 O1 Zr1 126.80(9) . 2_755 ?
C15 O1 Zr1 122.05(9) . . ?
Zr1 O1 Zr1 110.95(5) 2_755 . ?
O1 C15 C16 121.29(14) . . ?
O1 C15 C20 119.72(15) . . ?
C16 C15 C20 118.99(15) . . ?
C15 C16 C17 121.02(15) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.40(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O2 C18 C17 125.02(16) . . ?
O2 C18 C19 115.13(16) . . ?
C17 C18 C19 119.85(16) . . ?
C20 C19 C18 120.22(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.48(16) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 O2 C21 117.88(15) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O3 Zr1 154.07(12) . . ?
O3 C22 C27 121.50(17) . . ?
O3 C22 C23 120.70(17) . . ?
C27 C22 C23 117.79(16) . . ?
C24 C23 C22 121.29(18) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.44(19) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
O4 C25 C24 115.45(19) . . ?
O4 C25 C26 125.31(19) . . ?
C24 C25 C26 119.24(17) . . ?
C25 C26 C27 120.01(18) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 121.21(18) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C25 O4 C28 117.44(19) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C1 C8 107.06(15) . . ?
C2 C1 C9 126.00(17) . . ?
C8 C1 C9 126.67(17) . . ?
C2 C1 Zr1 81.01(10) . . ?
C8 C1 Zr1 63.01(8) . . ?
C9 C1 Zr1 125.45(13) . . ?
C1 C2 C3 110.65(15) . . ?
C1 C2 C10 124.91(19) . . ?
C3 C2 C10 124.30(19) . . ?
C1 C2 Zr1 67.64(9) . . ?
C3 C2 Zr1 68.69(9) . . ?
C10 C2 Zr1 134.30(13) . . ?
C2 C3 C4 106.29(15) . . ?
C2 C3 C11 126.68(17) . . ?
C4 C3 C11 125.58(17) . . ?
C2 C3 Zr1 79.89(11) . . ?
C4 C3 Zr1 63.20(9) . . ?
C11 C3 Zr1 131.65(12) . . ?
C5 C4 C3 134.63(16) . . ?
C5 C4 C8 108.09(15) . . ?
C3 C4 C8 108.32(15) . . ?
C5 C4 Zr1 84.86(10) . . ?
C3 C4 Zr1 82.72(10) . . ?
C8 C4 Zr1 70.41(9) . . ?
C6 C5 C4 106.79(15) . . ?
C6 C5 C12 126.21(17) . . ?
C4 C5 C12 126.79(17) . . ?
C6 C5 Zr1 80.01(10) . . ?
C4 C5 Zr1 61.64(9) . . ?
C12 C5 Zr1 126.98(13) . . ?
C5 C6 C7 111.02(15) . . ?
C5 C6 C13 124.26(18) . . ?
C7 C6 C13 124.41(18) . . ?
C5 C6 Zr1 69.55(10) . . ?
C7 C6 Zr1 65.08(9) . . ?
C13 C6 Zr1 137.97(13) . . ?
C8 C7 C6 105.71(15) . . ?
C8 C7 C14 127.36(17) . . ?
C6 C7 C14 125.39(17) . . ?
C8 C7 Zr1 64.01(9) . . ?
C6 C7 Zr1 83.30(10) . . ?
C14 C7 Zr1 128.12(13) . . ?
C1 C8 C7 133.94(17) . . ?
C1 C8 C4 107.55(15) . . ?
C7 C8 C4 107.95(14) . . ?
C1 C8 Zr1 82.53(10) . . ?
C7 C8 Zr1 81.17(10) . . ?
C4 C8 Zr1 72.43(9) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Zr1 O1 C15 C16 50.2(2) 2_755 . . . ?
Zr1 O1 C15 C16 -124.21(14) . . . . ?
Zr1 O1 C15 C20 -129.46(14) 2_755 . . . ?
Zr1 O1 C15 C20 56.1(2) . . . . ?
O1 C15 C16 C17 178.94(15) . . . . ?
C20 C15 C16 C17 -1.4(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 O2 -178.45(18) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
O2 C18 C19 C20 178.99(19) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
O1 C15 C20 C19 -178.38(17) . . . . ?
C16 C15 C20 C19 1.9(3) . . . . ?
C17 C18 O2 C21 2.3(3) . . . . ?
C19 C18 O2 C21 -177.74(19) . . . . ?
Zr1 O3 C22 C27 75.3(3) . . . . ?
Zr1 O3 C22 C23 -104.1(3) . . . . ?
O3 C22 C23 C24 177.7(2) . . . . ?
C27 C22 C23 C24 -1.7(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 O4 -178.9(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
O4 C25 C26 C27 179.1(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
O3 C22 C27 C26 -177.47(17) . . . . ?
C23 C22 C27 C26 2.0(3) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
C24 C25 O4 C28 169.1(2) . . . . ?
C26 C25 O4 C28 -10.7(4) . . . . ?
C8 C1 C2 C3 3.2(2) . . . . ?
C9 C1 C2 C3 177.45(17) . . . . ?
Zr1 C1 C2 C3 -54.90(13) . . . . ?
C8 C1 C2 C10 -172.62(17) . . . . ?
C9 C1 C2 C10 1.7(3) . . . . ?
Zr1 C1 C2 C10 129.33(18) . . . . ?
C8 C1 C2 Zr1 58.05(11) . . . . ?
C9 C1 C2 Zr1 -127.65(19) . . . . ?
C1 C2 C3 C4 -3.7(2) . . . . ?
C10 C2 C3 C4 172.07(17) . . . . ?
Zr1 C2 C3 C4 -58.04(11) . . . . ?
C1 C2 C3 C11 -170.54(17) . . . . ?
C10 C2 C3 C11 5.3(3) . . . . ?
Zr1 C2 C3 C11 135.15(19) . . . . ?
C1 C2 C3 Zr1 54.31(13) . . . . ?
C10 C2 C3 Zr1 -129.89(17) . . . . ?
C2 C3 C4 C5 144.7(2) . . . . ?
C11 C3 C4 C5 -48.3(3) . . . . ?
Zr1 C3 C4 C5 75.3(2) . . . . ?
C2 C3 C4 C8 2.83(18) . . . . ?
C11 C3 C4 C8 169.82(16) . . . . ?
Zr1 C3 C4 C8 -66.53(11) . . . . ?
C2 C3 C4 Zr1 69.36(12) . . . . ?
C11 C3 C4 Zr1 -123.65(17) . . . . ?
C3 C4 C5 C6 -142.8(2) . . . . ?
C8 C4 C5 C6 -0.91(19) . . . . ?
Zr1 C4 C5 C6 -68.36(13) . . . . ?
C3 C4 C5 C12 42.3(3) . . . . ?
C8 C4 C5 C12 -175.81(18) . . . . ?
Zr1 C4 C5 C12 116.74(19) . . . . ?
C3 C4 C5 Zr1 -74.5(2) . . . . ?
C8 C4 C5 Zr1 67.45(11) . . . . ?
C4 C5 C6 C7 4.8(2) . . . . ?
C12 C5 C6 C7 179.79(18) . . . . ?
Zr1 C5 C6 C7 -51.30(13) . . . . ?
C4 C5 C6 C13 -169.01(17) . . . . ?
C12 C5 C6 C13 5.9(3) . . . . ?
Zr1 C5 C6 C13 134.84(17) . . . . ?
C4 C5 C6 Zr1 56.15(11) . . . . ?
C12 C5 C6 Zr1 -128.9(2) . . . . ?
C5 C6 C7 C8 -6.83(19) . . . . ?
C13 C6 C7 C8 167.02(17) . . . . ?
Zr1 C6 C7 C8 -60.57(10) . . . . ?
C5 C6 C7 C14 -173.49(17) . . . . ?
C13 C6 C7 C14 0.4(3) . . . . ?
Zr1 C6 C7 C14 132.77(19) . . . . ?
C5 C6 C7 Zr1 53.74(13) . . . . ?
C13 C6 C7 Zr1 -132.41(17) . . . . ?
C2 C1 C8 C7 -140.19(19) . . . . ?
C9 C1 C8 C7 45.6(3) . . . . ?
Zr1 C1 C8 C7 -70.04(18) . . . . ?
C2 C1 C8 C4 -1.29(19) . . . . ?
C9 C1 C8 C4 -175.54(17) . . . . ?
Zr1 C1 C8 C4 68.86(11) . . . . ?
C2 C1 C8 Zr1 -70.15(12) . . . . ?
C9 C1 C8 Zr1 115.61(18) . . . . ?
C6 C7 C8 C1 144.81(18) . . . . ?
C14 C7 C8 C1 -48.9(3) . . . . ?
Zr1 C7 C8 C1 70.59(18) . . . . ?
C6 C7 C8 C4 6.02(18) . . . . ?
C14 C7 C8 C4 172.33(18) . . . . ?
Zr1 C7 C8 C4 -68.20(11) . . . . ?
C6 C7 C8 Zr1 74.22(12) . . . . ?
C14 C7 C8 Zr1 -119.47(18) . . . . ?
C5 C4 C8 C1 -153.44(14) . . . . ?
C3 C4 C8 C1 -0.97(18) . . . . ?
Zr1 C4 C8 C1 -75.93(12) . . . . ?
C5 C4 C8 C7 -3.28(19) . . . . ?
C3 C4 C8 C7 149.18(14) . . . . ?
Zr1 C4 C8 C7 74.23(12) . . . . ?
C5 C4 C8 Zr1 -77.51(12) . . . . ?
C3 C4 C8 Zr1 74.96(12) . . . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpr009
_database_code_depnum_ccdc_archive 'CCDC 2057999'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H27 Cl O Zr'
_chemical_formula_weight         434.10

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6046(6)
_cell_length_b                   12.2355(5)
_cell_length_c                   17.2888(8)
_cell_angle_alpha                75.850(4)
_cell_angle_beta                 87.114(4)
_cell_angle_gamma                67.084(4)
_cell_volume                     2001.00(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      4.2410
_cell_measurement_theta_max      76.3270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    5.765
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            20196
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.045
_diffrn_reflns_theta_max         76.263
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8271
_reflns_number_gt                7315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.0582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8271
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.35867(2) 0.17674(2) 0.49446(2) 0.02365(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37589(4) -0.02479(4) 0.46495(3) 0.03137(9) Uani 1 1 d . . . . .
O1 O 0.43064(16) 0.25894(13) 0.39984(9) 0.0346(3) Uani 1 1 d . . . . .
C1 C 0.1085(2) 0.21647(18) 0.49983(13) 0.0328(4) Uani 1 1 d . . . . .
C2 C 0.1036(2) 0.32777(18) 0.44710(13) 0.0355(4) Uani 1 1 d . . . . .
C3 C 0.1734(2) 0.38112(17) 0.48243(13) 0.0350(4) Uani 1 1 d . . . . .
C4 C 0.2177(2) 0.30639(16) 0.56273(12) 0.0310(4) Uani 1 1 d . . . . .
C5 C 0.3459(2) 0.2620(2) 0.60791(13) 0.0365(4) Uani 1 1 d . . . . .
C6 C 0.3687(2) 0.14030(19) 0.65262(12) 0.0368(4) Uani 1 1 d . . . . .
C7 C 0.2699(2) 0.10324(17) 0.63072(12) 0.0329(4) Uani 1 1 d . . . . .
C8 C 0.1741(2) 0.20560(16) 0.57321(12) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.0404(2) 0.1364(2) 0.48395(17) 0.0461(5) Uani 1 1 d . . . . .
H9A H -0.0541 0.1651 0.5010 0.069 Uiso 1 1 calc R U . . .
H9B H 0.0909 0.0518 0.5138 0.069 Uiso 1 1 calc R U . . .
H9C H 0.0398 0.1402 0.4267 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0298(3) 0.3825(3) 0.36669(16) 0.0535(6) Uani 1 1 d . . . . .
H10A H -0.0634 0.4399 0.3719 0.080 Uiso 1 1 calc R U . . .
H10B H 0.0256 0.3173 0.3447 0.080 Uiso 1 1 calc R U . . .
H10C H 0.0789 0.4260 0.3309 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1924(3) 0.49740(19) 0.44458(17) 0.0494(6) Uani 1 1 d . . . . .
H11A H 0.1156 0.5669 0.4566 0.074 Uiso 1 1 calc R U . . .
H11B H 0.1958 0.5076 0.3866 0.074 Uiso 1 1 calc R U . . .
H11C H 0.2784 0.4937 0.4658 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4243(3) 0.3337(3) 0.62318(18) 0.0553(6) Uani 1 1 d . . . . .
H12A H 0.3849 0.3717 0.6672 0.083 Uiso 1 1 calc R U . . .
H12B H 0.4191 0.3975 0.5749 0.083 Uiso 1 1 calc R U . . .
H12C H 0.5204 0.2790 0.6374 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4828(3) 0.0663(3) 0.71508(14) 0.0539(6) Uani 1 1 d . . . . .
H13A H 0.4646 0.1016 0.7616 0.081 Uiso 1 1 calc R U . . .
H13B H 0.5696 0.0670 0.6932 0.081 Uiso 1 1 calc R U . . .
H13C H 0.4887 -0.0182 0.7312 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2578(3) -0.01709(19) 0.66586(15) 0.0478(6) Uani 1 1 d . . . . .
H14A H 0.1956 -0.0090 0.7099 0.072 Uiso 1 1 calc R U . . .
H14B H 0.3484 -0.0796 0.6860 0.072 Uiso 1 1 calc R U . . .
H14C H 0.2215 -0.0411 0.6246 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4956(2) 0.29695(16) 0.33739(13) 0.0327(4) Uani 1 1 d . . . . .
C16 C 0.4548(3) 0.30318(18) 0.25986(14) 0.0415(5) Uani 1 1 d . . . . .
C17 C 0.5315(4) 0.3339(2) 0.19682(16) 0.0607(8) Uani 1 1 d . . . . .
H17 H 0.5064 0.3368 0.1442 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6425(4) 0.3602(3) 0.2090(2) 0.0716(10) Uani 1 1 d . . . . .
H18 H 0.6943 0.3796 0.1653 0.086 Uiso 1 1 calc R U . . .
C19 C 0.6779(3) 0.3583(2) 0.2847(2) 0.0594(8) Uani 1 1 d . . . . .
H19 H 0.7533 0.3787 0.2925 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6064(2) 0.32710(18) 0.35040(16) 0.0413(5) Uani 1 1 d . . . . .
C21 C 0.3330(3) 0.2760(3) 0.24584(17) 0.0580(7) Uani 1 1 d . . . . .
H21A H 0.3408 0.2515 0.1953 0.087 Uiso 1 1 calc R U . . .
H21B H 0.2492 0.3493 0.2433 0.087 Uiso 1 1 calc R U . . .
H21C H 0.3294 0.2094 0.2897 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6456(3) 0.3234(2) 0.43289(19) 0.0555(7) Uani 1 1 d . . . . .
H22A H 0.7213 0.3509 0.4310 0.083 Uiso 1 1 calc R U . . .
H22B H 0.6745 0.2395 0.4660 0.083 Uiso 1 1 calc R U . . .
H22C H 0.5667 0.3775 0.4559 0.083 Uiso 1 1 calc R U . . .
Zr1A Zr 0.85185(2) 0.11289(2) 0.91040(2) 0.02557(5) Uani 1 1 d . . . . .
Cl1A Cl 1.07464(5) -0.08151(4) 0.93581(3) 0.03306(10) Uani 1 1 d . . . . .
O1A O 0.91186(16) 0.25088(12) 0.88901(9) 0.0358(3) Uani 1 1 d . . . . .
C1A C 0.8118(2) 0.02084(19) 0.80335(13) 0.0362(4) Uani 1 1 d . . . . .
C2A C 0.7953(2) 0.1391(2) 0.75750(13) 0.0363(4) Uani 1 1 d . . . . .
C3A C 0.6968(2) 0.23023(18) 0.79021(12) 0.0344(4) Uani 1 1 d . . . . .
C4A C 0.6413(2) 0.16837(18) 0.85652(12) 0.0321(4) Uani 1 1 d . . . . .
C5A C 0.6079(2) 0.1861(2) 0.93492(13) 0.0361(4) Uani 1 1 d . . . . .
C6A C 0.6478(2) 0.0663(2) 0.98781(13) 0.0379(4) Uani 1 1 d . . . . .
C7A C 0.7160(2) -0.0238(2) 0.94670(14) 0.0371(4) Uani 1 1 d . . . . .
C8A C 0.7139(2) 0.03710(17) 0.86376(13) 0.0328(4) Uani 1 1 d . . . . .
C9A C 0.9020(3) -0.0973(2) 0.78255(17) 0.0517(6) Uani 1 1 d . . . . .
H9AA H 0.8591 -0.1076 0.7374 0.078 Uiso 1 1 calc R U . . .
H9AB H 0.9140 -0.1660 0.8288 0.078 Uiso 1 1 calc R U . . .
H9AC H 0.9916 -0.0950 0.7679 0.078 Uiso 1 1 calc R U . . .
C10A C 0.8668(3) 0.1639(3) 0.68218(15) 0.0539(6) Uani 1 1 d . . . . .
H10D H 0.8187 0.1584 0.6373 0.081 Uiso 1 1 calc R U . . .
H10E H 0.9614 0.1035 0.6878 0.081 Uiso 1 1 calc R U . . .
H10F H 0.8670 0.2462 0.6722 0.081 Uiso 1 1 calc R U . . .
C11A C 0.6573(3) 0.3655(2) 0.76061(16) 0.0472(5) Uani 1 1 d . . . . .
H11D H 0.5948 0.3964 0.7133 0.071 Uiso 1 1 calc R U . . .
H11E H 0.7397 0.3825 0.7467 0.071 Uiso 1 1 calc R U . . .
H11F H 0.6116 0.4061 0.8025 0.071 Uiso 1 1 calc R U . . .
C12A C 0.5180(3) 0.3038(2) 0.95648(17) 0.0509(6) Uani 1 1 d . . . . .
H12D H 0.4237 0.3083 0.9611 0.076 Uiso 1 1 calc R U . . .
H12E H 0.5200 0.3735 0.9148 0.076 Uiso 1 1 calc R U . . .
H12F H 0.5519 0.3059 1.0076 0.076 Uiso 1 1 calc R U . . .
C13A C 0.6177(3) 0.0441(3) 1.07455(15) 0.0533(6) Uani 1 1 d . . . . .
H13D H 0.5217 0.0539 1.0801 0.080 Uiso 1 1 calc R U . . .
H13E H 0.6341 0.1030 1.0979 0.080 Uiso 1 1 calc R U . . .
H13F H 0.6775 -0.0392 1.1024 0.080 Uiso 1 1 calc R U . . .
C14A C 0.7738(3) -0.1606(2) 0.98071(18) 0.0537(7) Uani 1 1 d . . . . .
H14D H 0.7361 -0.1987 0.9494 0.081 Uiso 1 1 calc R U . . .
H14E H 0.7490 -0.1789 1.0364 0.081 Uiso 1 1 calc R U . . .
H14F H 0.8739 -0.1930 0.9784 0.081 Uiso 1 1 calc R U . . .
C15A C 0.9528(2) 0.34402(17) 0.87739(12) 0.0314(4) Uani 1 1 d . . . . .
C16A C 1.0579(2) 0.3471(2) 0.82630(13) 0.0389(5) Uani 1 1 d . . . . .
C17A C 1.1043(3) 0.4408(3) 0.81825(16) 0.0538(7) Uani 1 1 d . . . . .
H17A H 1.1780 0.4420 0.7849 0.065 Uiso 1 1 calc R U . . .
C18A C 1.0446(4) 0.5323(3) 0.85813(19) 0.0607(8) Uani 1 1 d . . . . .
H18A H 1.0761 0.5967 0.8518 0.073 Uiso 1 1 calc R U . . .
C19A C 0.9392(3) 0.5292(2) 0.90703(18) 0.0545(7) Uani 1 1 d . . . . .
H19A H 0.8976 0.5928 0.9338 0.065 Uiso 1 1 calc R U . . .
C20A C 0.8918(2) 0.43601(19) 0.91841(14) 0.0398(5) Uani 1 1 d . . . . .
C21A C 1.1209(4) 0.2504(3) 0.78078(18) 0.0619(7) Uani 1 1 d . . . . .
H21D H 1.2117 0.2477 0.7645 0.093 Uiso 1 1 calc R U . . .
H21E H 1.0622 0.2696 0.7333 0.093 Uiso 1 1 calc R U . . .
H21F H 1.1298 0.1706 0.8149 0.093 Uiso 1 1 calc R U . . .
C22A C 0.7786(3) 0.4328(3) 0.97308(19) 0.0588(7) Uani 1 1 d . . . . .
H22D H 0.7545 0.4991 1.0004 0.088 Uiso 1 1 calc R U . . .
H22E H 0.8089 0.3539 1.0127 0.088 Uiso 1 1 calc R U . . .
H22F H 0.6982 0.4433 0.9419 0.088 Uiso 1 1 calc R U . . .


_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 O1 1.9844(14) . ?
Zr1 C4 2.2441(18) . ?
Zr1 C8 2.2885(18) . ?
Zr1 C5 2.412(2) . ?
Zr1 C3 2.4734(19) . ?
Zr1 C1 2.505(2) . ?
Zr1 Cl1 2.5747(5) . ?
Zr1 C7 2.5776(19) . ?
Zr1 C2 2.645(2) . ?
Zr1 C6 2.661(2) . ?
Zr1 Cl1 2.7125(5) 2_656 ?
Cl1 Zr1 2.7125(5) 2_656 ?
O1 C15 1.336(2) . ?
C1 C2 1.425(3) . ?
C1 C8 1.430(3) . ?
C1 C9 1.503(3) . ?
C2 C3 1.402(3) . ?
C2 C10 1.496(3) . ?
C3 C4 1.447(3) . ?
C3 C11 1.499(3) . ?
C4 C5 1.442(3) . ?
C4 C8 1.447(3) . ?
C5 C6 1.432(3) . ?
C5 C12 1.495(4) . ?
C6 C7 1.393(3) . ?
C6 C13 1.500(3) . ?
C7 C8 1.446(3) . ?
C7 C14 1.502(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 C16 1.404(3) . ?
C15 C20 1.404(3) . ?
C16 C17 1.392(4) . ?
C16 C21 1.498(4) . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.491(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Zr1A O1A 1.9748(14) . ?
Zr1A C4A 2.2434(19) . ?
Zr1A C8A 2.2788(19) . ?
Zr1A C5A 2.439(2) . ?
Zr1A C3A 2.476(2) . ?
Zr1A C1A 2.519(2) . ?
Zr1A C7A 2.557(2) . ?
Zr1A Cl1A 2.5787(5) . ?
Zr1A C2A 2.655(2) . ?
Zr1A C6A 2.664(2) . ?
Zr1A Cl1A 2.7020(5) 2_757 ?
Cl1A Zr1A 2.7021(5) 2_757 ?
O1A C15A 1.339(2) . ?
C1A C2A 1.417(3) . ?
C1A C8A 1.428(3) . ?
C1A C9A 1.509(3) . ?
C2A C3A 1.413(3) . ?
C2A C10A 1.500(3) . ?
C3A C4A 1.445(3) . ?
C3A C11A 1.498(3) . ?
C4A C5A 1.430(3) . ?
C4A C8A 1.462(3) . ?
C5A C6A 1.436(3) . ?
C5A C12A 1.509(3) . ?
C6A C7A 1.398(3) . ?
C6A C13A 1.498(3) . ?
C7A C8A 1.442(3) . ?
C7A C14A 1.510(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A C16A 1.394(3) . ?
C15A C20A 1.402(3) . ?
C16A C17A 1.390(4) . ?
C16A C21A 1.501(4) . ?
C17A C18A 1.382(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.374(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.385(4) . ?
C19A H19A 0.9500 . ?
C20A C22A 1.497(4) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 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
O1 Zr1 C4 113.37(7) . . ?
O1 Zr1 C8 142.86(6) . . ?
C4 Zr1 C8 37.21(7) . . ?
O1 Zr1 C5 112.78(7) . . ?
C4 Zr1 C5 35.85(8) . . ?
C8 Zr1 C5 59.47(8) . . ?
O1 Zr1 C3 84.94(6) . . ?
C4 Zr1 C3 35.31(7) . . ?
C8 Zr1 C3 58.36(7) . . ?
C5 Zr1 C3 65.33(7) . . ?
O1 Zr1 C1 120.61(6) . . ?
C4 Zr1 C1 58.50(7) . . ?
C8 Zr1 C1 34.34(7) . . ?
C5 Zr1 C1 90.58(7) . . ?
C3 Zr1 C1 55.56(7) . . ?
O1 Zr1 Cl1 105.22(5) . . ?
C4 Zr1 Cl1 135.18(5) . . ?
C8 Zr1 Cl1 98.00(5) . . ?
C5 Zr1 Cl1 138.98(5) . . ?
C3 Zr1 Cl1 134.87(6) . . ?
C1 Zr1 Cl1 82.84(5) . . ?
O1 Zr1 C7 168.12(7) . . ?
C4 Zr1 C7 57.31(6) . . ?
C8 Zr1 C7 33.92(6) . . ?
C5 Zr1 C7 55.35(7) . . ?
C3 Zr1 C7 88.70(6) . . ?
C1 Zr1 C7 62.62(7) . . ?
Cl1 Zr1 C7 86.36(5) . . ?
O1 Zr1 C2 91.37(6) . . ?
C4 Zr1 C2 55.28(7) . . ?
C8 Zr1 C2 54.76(7) . . ?
C5 Zr1 C2 90.83(7) . . ?
C3 Zr1 C2 31.56(8) . . ?
C1 Zr1 C2 31.98(6) . . ?
Cl1 Zr1 C2 103.41(5) . . ?
C7 Zr1 C2 88.42(6) . . ?
O1 Zr1 C6 138.98(7) . . ?
C4 Zr1 C6 55.08(7) . . ?
C8 Zr1 C6 54.49(7) . . ?
C5 Zr1 C6 32.31(7) . . ?
C3 Zr1 C6 90.22(7) . . ?
C1 Zr1 C6 88.40(7) . . ?
Cl1 Zr1 C6 106.80(5) . . ?
C7 Zr1 C6 30.78(7) . . ?
C2 Zr1 C6 105.29(7) . . ?
O1 Zr1 Cl1 85.83(4) . 2_656 ?
C4 Zr1 Cl1 126.95(6) . 2_656 ?
C8 Zr1 Cl1 128.22(5) . 2_656 ?
C5 Zr1 Cl1 91.25(5) . 2_656 ?
C3 Zr1 Cl1 148.78(6) . 2_656 ?
C1 Zr1 Cl1 150.12(5) . 2_656 ?
Cl1 Zr1 Cl1 76.348(16) . 2_656 ?
C7 Zr1 Cl1 94.54(5) . 2_656 ?
C2 Zr1 Cl1 177.00(5) . 2_656 ?
C6 Zr1 Cl1 77.58(5) . 2_656 ?
Zr1 Cl1 Zr1 103.651(16) . 2_656 ?
C15 O1 Zr1 170.87(13) . . ?
C2 C1 C8 106.71(19) . . ?
C2 C1 C9 125.6(2) . . ?
C8 C1 C9 127.19(19) . . ?
C2 C1 Zr1 79.41(12) . . ?
C8 C1 Zr1 64.50(11) . . ?
C9 C1 Zr1 127.05(14) . . ?
C3 C2 C1 110.36(19) . . ?
C3 C2 C10 124.7(2) . . ?
C1 C2 C10 124.9(2) . . ?
C3 C2 Zr1 67.46(11) . . ?
C1 C2 Zr1 68.61(11) . . ?
C10 C2 Zr1 132.69(16) . . ?
C2 C3 C4 107.37(18) . . ?
C2 C3 C11 125.8(2) . . ?
C4 C3 C11 126.8(2) . . ?
C2 C3 Zr1 80.97(12) . . ?
C4 C3 Zr1 63.66(10) . . ?
C11 C3 Zr1 122.56(15) . . ?
C5 C4 C8 107.80(17) . . ?
C5 C4 C3 131.78(19) . . ?
C8 C4 C3 107.07(18) . . ?
C5 C4 Zr1 78.44(12) . . ?
C8 C4 Zr1 73.06(10) . . ?
C3 C4 Zr1 81.03(12) . . ?
C6 C5 C4 106.21(19) . . ?
C6 C5 C12 124.0(2) . . ?
C4 C5 C12 128.2(2) . . ?
C6 C5 Zr1 83.47(13) . . ?
C4 C5 Zr1 65.71(11) . . ?
C12 C5 Zr1 127.22(17) . . ?
C7 C6 C5 110.59(19) . . ?
C7 C6 C13 125.9(2) . . ?
C5 C6 C13 123.5(2) . . ?
C7 C6 Zr1 71.28(11) . . ?
C5 C6 Zr1 64.22(11) . . ?
C13 C6 Zr1 132.29(16) . . ?
C6 C7 C8 107.55(18) . . ?
C6 C7 C14 126.2(2) . . ?
C8 C7 C14 126.1(2) . . ?
C6 C7 Zr1 77.93(12) . . ?
C8 C7 Zr1 62.02(10) . . ?
C14 C7 Zr1 128.98(15) . . ?
C1 C8 C7 133.43(19) . . ?
C1 C8 C4 108.28(17) . . ?
C7 C8 C4 107.35(18) . . ?
C1 C8 Zr1 81.16(11) . . ?
C7 C8 Zr1 84.07(12) . . ?
C4 C8 Zr1 69.73(10) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 119.8(2) . . ?
O1 C15 C20 119.4(2) . . ?
C16 C15 C20 120.8(2) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C21 121.1(3) . . ?
C15 C16 C21 120.6(2) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 118.1(3) . . ?
C19 C20 C22 121.9(3) . . ?
C15 C20 C22 120.0(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1A Zr1A C4A 112.06(7) . . ?
O1A Zr1A C8A 143.94(7) . . ?
C4A Zr1A C8A 37.70(7) . . ?
O1A Zr1A C5A 109.59(7) . . ?
C4A Zr1A C5A 35.26(8) . . ?
C8A Zr1A C5A 59.28(8) . . ?
O1A Zr1A C3A 85.34(7) . . ?
C4A Zr1A C3A 35.21(7) . . ?
C8A Zr1A C3A 58.66(7) . . ?
C5A Zr1A C3A 64.81(7) . . ?
O1A Zr1A C1A 123.69(7) . . ?
C4A Zr1A C1A 58.50(7) . . ?
C8A Zr1A C1A 34.17(8) . . ?
C5A Zr1A C1A 89.97(8) . . ?
C3A Zr1A C1A 55.51(7) . . ?
O1A Zr1A C7A 164.96(7) . . ?
C4A Zr1A C7A 57.86(7) . . ?
C8A Zr1A C7A 34.09(7) . . ?
C5A Zr1A C7A 55.52(7) . . ?
C3A Zr1A C7A 89.10(7) . . ?
C1A Zr1A C7A 62.76(8) . . ?
O1A Zr1A Cl1A 105.31(5) . . ?
C4A Zr1A Cl1A 135.86(5) . . ?
C8A Zr1A Cl1A 98.44(5) . . ?
C5A Zr1A Cl1A 142.57(5) . . ?
C3A Zr1A Cl1A 132.21(5) . . ?
C1A Zr1A Cl1A 81.64(5) . . ?
C7A Zr1A Cl1A 88.75(5) . . ?
O1A Zr1A C2A 94.06(7) . . ?
C4A Zr1A C2A 55.23(7) . . ?
C8A Zr1A C2A 54.63(7) . . ?
C5A Zr1A C2A 90.24(7) . . ?
C3A Zr1A C2A 31.72(7) . . ?
C1A Zr1A C2A 31.66(7) . . ?
C7A Zr1A C2A 88.46(7) . . ?
Cl1A Zr1A C2A 100.49(5) . . ?
O1A Zr1A C6A 134.87(7) . . ?
C4A Zr1A C6A 55.04(7) . . ?
C8A Zr1A C6A 54.55(8) . . ?
C5A Zr1A C6A 32.32(7) . . ?
C3A Zr1A C6A 90.08(7) . . ?
C1A Zr1A C6A 88.37(8) . . ?
C7A Zr1A C6A 30.98(8) . . ?
Cl1A Zr1A C6A 110.61(5) . . ?
C2A Zr1A C6A 105.07(7) . . ?
O1A Zr1A Cl1A 84.79(5) . 2_757 ?
C4A Zr1A Cl1A 128.15(6) . 2_757 ?
C8A Zr1A Cl1A 127.47(6) . 2_757 ?
C5A Zr1A Cl1A 93.15(5) . 2_757 ?
C3A Zr1A Cl1A 150.98(5) . 2_757 ?
C1A Zr1A Cl1A 148.22(5) . 2_757 ?
C7A Zr1A Cl1A 93.47(5) . 2_757 ?
Cl1A Zr1A Cl1A 76.776(17) . 2_757 ?
C2A Zr1A Cl1A 176.61(5) . 2_757 ?
C6A Zr1A Cl1A 77.91(5) . 2_757 ?
Zr1A Cl1A Zr1A 103.224(16) . 2_757 ?
C15A O1A Zr1A 177.90(14) . . ?
C2A C1A C8A 107.06(18) . . ?
C2A C1A C9A 124.7(2) . . ?
C8A C1A C9A 127.6(2) . . ?
C2A C1A Zr1A 79.44(13) . . ?
C8A C1A Zr1A 63.66(11) . . ?
C9A C1A Zr1A 128.71(15) . . ?
C3A C2A C1A 110.6(2) . . ?
C3A C2A C10A 124.7(2) . . ?
C1A C2A C10A 124.6(2) . . ?
C3A C2A Zr1A 67.16(11) . . ?
C1A C2A Zr1A 68.90(12) . . ?
C10A C2A Zr1A 133.65(18) . . ?
C2A C3A C4A 107.15(18) . . ?
C2A C3A C11A 126.0(2) . . ?
C4A C3A C11A 126.9(2) . . ?
C2A C3A Zr1A 81.11(12) . . ?
C4A C3A Zr1A 63.56(10) . . ?
C11A C3A Zr1A 120.81(16) . . ?
C5A C4A C3A 132.8(2) . . ?
C5A C4A C8A 107.83(18) . . ?
C3A C4A C8A 106.94(18) . . ?
C5A C4A Zr1A 79.85(12) . . ?
C3A C4A Zr1A 81.23(12) . . ?
C8A C4A Zr1A 72.46(11) . . ?
C4A C5A C6A 106.6(2) . . ?
C4A C5A C12A 127.1(2) . . ?
C6A C5A C12A 124.9(2) . . ?
C4A C5A Zr1A 64.89(11) . . ?
C6A C5A Zr1A 82.49(13) . . ?
C12A C5A Zr1A 128.52(17) . . ?
C7A C6A C5A 110.5(2) . . ?
C7A C6A C13A 125.9(2) . . ?
C5A C6A C13A 123.6(2) . . ?
C7A C6A Zr1A 70.28(12) . . ?
C5A C6A Zr1A 65.19(11) . . ?
C13A C6A Zr1A 132.00(16) . . ?
C6A C7A C8A 107.53(18) . . ?
C6A C7A C14A 126.9(2) . . ?
C8A C7A C14A 125.4(2) . . ?
C6A C7A Zr1A 78.74(12) . . ?
C8A C7A Zr1A 62.34(11) . . ?
C14A C7A Zr1A 126.65(16) . . ?
C1A C8A C7A 134.16(19) . . ?
C1A C8A C4A 108.10(18) . . ?
C7A C8A C4A 107.26(19) . . ?
C1A C8A Zr1A 82.18(13) . . ?
C7A C8A Zr1A 83.57(12) . . ?
C4A C8A Zr1A 69.83(11) . . ?
C1A C9A H9AA 109.5 . . ?
C1A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C1A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C3A C11A H11D 109.5 . . ?
C3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C5A C12A H12D 109.5 . . ?
C5A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C5A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C6A C13A H13D 109.5 . . ?
C6A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C6A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C7A C14A H14D 109.5 . . ?
C7A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C7A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O1A C15A C16A 119.8(2) . . ?
O1A C15A C20A 119.6(2) . . ?
C16A C15A C20A 120.6(2) . . ?
C17A C16A C15A 119.1(2) . . ?
C17A C16A C21A 120.3(3) . . ?
C15A C16A C21A 120.6(2) . . ?
C18A C17A C16A 120.8(3) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C19A C18A C17A 119.3(2) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 121.9(3) . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A H19A 119.1 . . ?
C19A C20A C15A 118.3(3) . . ?
C19A C20A C22A 121.2(2) . . ?
C15A C20A C22A 120.5(2) . . ?
C16A C21A H21D 109.5 . . ?
C16A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C16A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

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
C8 C1 C2 C3 4.9(2) . . . . ?
C9 C1 C2 C3 177.4(2) . . . . ?
Zr1 C1 C2 C3 -54.24(15) . . . . ?
C8 C1 C2 C10 -173.0(2) . . . . ?
C9 C1 C2 C10 -0.4(3) . . . . ?
Zr1 C1 C2 C10 127.9(2) . . . . ?
C8 C1 C2 Zr1 59.11(13) . . . . ?
C9 C1 C2 Zr1 -128.3(2) . . . . ?
C1 C2 C3 C4 -3.8(2) . . . . ?
C10 C2 C3 C4 174.1(2) . . . . ?
Zr1 C2 C3 C4 -58.64(13) . . . . ?
C1 C2 C3 C11 178.8(2) . . . . ?
C10 C2 C3 C11 -3.4(4) . . . . ?
Zr1 C2 C3 C11 123.9(2) . . . . ?
C1 C2 C3 Zr1 54.89(15) . . . . ?
C10 C2 C3 Zr1 -127.3(2) . . . . ?
C2 C3 C4 C5 135.8(2) . . . . ?
C11 C3 C4 C5 -46.7(3) . . . . ?
Zr1 C3 C4 C5 65.6(2) . . . . ?
C2 C3 C4 C8 1.1(2) . . . . ?
C11 C3 C4 C8 178.6(2) . . . . ?
Zr1 C3 C4 C8 -69.09(12) . . . . ?
C2 C3 C4 Zr1 70.23(15) . . . . ?
C11 C3 C4 Zr1 -112.3(2) . . . . ?
C8 C4 C5 C6 -7.1(2) . . . . ?
C3 C4 C5 C6 -141.5(2) . . . . ?
Zr1 C4 C5 C6 -74.87(15) . . . . ?
C8 C4 C5 C12 -172.9(2) . . . . ?
C3 C4 C5 C12 52.6(4) . . . . ?
Zr1 C4 C5 C12 119.3(2) . . . . ?
C8 C4 C5 Zr1 67.79(13) . . . . ?
C3 C4 C5 Zr1 -66.7(2) . . . . ?
C4 C5 C6 C7 6.5(2) . . . . ?
C12 C5 C6 C7 173.1(2) . . . . ?
Zr1 C5 C6 C7 -55.79(16) . . . . ?
C4 C5 C6 C13 -172.5(2) . . . . ?
C12 C5 C6 C13 -5.9(4) . . . . ?
Zr1 C5 C6 C13 125.2(2) . . . . ?
C4 C5 C6 Zr1 62.33(13) . . . . ?
C12 C5 C6 Zr1 -131.1(2) . . . . ?
C5 C6 C7 C8 -3.4(2) . . . . ?
C13 C6 C7 C8 175.6(2) . . . . ?
Zr1 C6 C7 C8 -55.19(13) . . . . ?
C5 C6 C7 C14 -178.3(2) . . . . ?
C13 C6 C7 C14 0.7(4) . . . . ?
Zr1 C6 C7 C14 129.8(2) . . . . ?
C5 C6 C7 Zr1 51.84(15) . . . . ?
C13 C6 C7 Zr1 -129.2(2) . . . . ?
C2 C1 C8 C7 -142.2(2) . . . . ?
C9 C1 C8 C7 45.4(4) . . . . ?
Zr1 C1 C8 C7 -73.1(2) . . . . ?
C2 C1 C8 C4 -4.0(2) . . . . ?
C9 C1 C8 C4 -176.45(19) . . . . ?
Zr1 C1 C8 C4 65.12(13) . . . . ?
C2 C1 C8 Zr1 -69.16(14) . . . . ?
C9 C1 C8 Zr1 118.4(2) . . . . ?
C6 C7 C8 C1 137.3(2) . . . . ?
C14 C7 C8 C1 -47.8(3) . . . . ?
Zr1 C7 C8 C1 71.9(2) . . . . ?
C6 C7 C8 C4 -1.2(2) . . . . ?
C14 C7 C8 C4 173.8(2) . . . . ?
Zr1 C7 C8 C4 -66.58(12) . . . . ?
C6 C7 C8 Zr1 65.40(15) . . . . ?
C14 C7 C8 Zr1 -119.6(2) . . . . ?
C5 C4 C8 C1 -144.33(17) . . . . ?
C3 C4 C8 C1 1.8(2) . . . . ?
Zr1 C4 C8 C1 -72.86(13) . . . . ?
C5 C4 C8 C7 5.2(2) . . . . ?
C3 C4 C8 C7 151.35(17) . . . . ?
Zr1 C4 C8 C7 76.65(14) . . . . ?
C5 C4 C8 Zr1 -71.47(14) . . . . ?
C3 C4 C8 Zr1 74.70(13) . . . . ?
O1 C15 C16 C17 -175.0(2) . . . . ?
C20 C15 C16 C17 3.2(3) . . . . ?
O1 C15 C16 C21 4.3(3) . . . . ?
C20 C15 C16 C21 -177.4(2) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C21 C16 C17 C18 179.3(3) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C18 C19 C20 C22 179.3(3) . . . . ?
O1 C15 C20 C19 175.6(2) . . . . ?
C16 C15 C20 C19 -2.6(3) . . . . ?
O1 C15 C20 C22 -3.5(3) . . . . ?
C16 C15 C20 C22 178.2(2) . . . . ?
C8A C1A C2A C3A 4.1(2) . . . . ?
C9A C1A C2A C3A 176.0(2) . . . . ?
Zr1A C1A C2A C3A -53.89(16) . . . . ?
C8A C1A C2A C10A -172.7(2) . . . . ?
C9A C1A C2A C10A -0.9(4) . . . . ?
Zr1A C1A C2A C10A 129.2(2) . . . . ?
C8A C1A C2A Zr1A 58.04(14) . . . . ?
C9A C1A C2A Zr1A -130.2(2) . . . . ?
C1A C2A C3A C4A -3.8(2) . . . . ?
C10A C2A C3A C4A 173.1(2) . . . . ?
Zr1A C2A C3A C4A -58.67(13) . . . . ?
C1A C2A C3A C11A 176.7(2) . . . . ?
C10A C2A C3A C11A -6.5(4) . . . . ?
Zr1A C2A C3A C11A 121.8(2) . . . . ?
C1A C2A C3A Zr1A 54.87(16) . . . . ?
C10A C2A C3A Zr1A -128.3(2) . . . . ?
C2A C3A C4A C5A 137.8(2) . . . . ?
C11A C3A C4A C5A -42.7(4) . . . . ?
Zr1A C3A C4A C5A 67.3(2) . . . . ?
C2A C3A C4A C8A 1.9(2) . . . . ?
C11A C3A C4A C8A -178.5(2) . . . . ?
Zr1A C3A C4A C8A -68.55(13) . . . . ?
C2A C3A C4A Zr1A 70.49(16) . . . . ?
C11A C3A C4A Zr1A -110.0(2) . . . . ?
C3A C4A C5A C6A -141.0(2) . . . . ?
C8A C4A C5A C6A -5.4(2) . . . . ?
Zr1A C4A C5A C6A -73.15(15) . . . . ?
C3A C4A C5A C12A 52.7(4) . . . . ?
C8A C4A C5A C12A -171.8(2) . . . . ?
Zr1A C4A C5A C12A 120.5(2) . . . . ?
C3A C4A C5A Zr1A -67.9(2) . . . . ?
C8A C4A C5A Zr1A 67.72(13) . . . . ?
C4A C5A C6A C7A 5.7(2) . . . . ?
C12A C5A C6A C7A 172.4(2) . . . . ?
Zr1A C5A C6A C7A -55.27(16) . . . . ?
C4A C5A C6A C13A -173.8(2) . . . . ?
C12A C5A C6A C13A -7.1(4) . . . . ?
Zr1A C5A C6A C13A 125.3(2) . . . . ?
C4A C5A C6A Zr1A 60.94(13) . . . . ?
C12A C5A C6A Zr1A -132.4(2) . . . . ?
C5A C6A C7A C8A -3.6(2) . . . . ?
C13A C6A C7A C8A 175.8(2) . . . . ?
Zr1A C6A C7A C8A -56.00(13) . . . . ?
C5A C6A C7A C14A -179.9(2) . . . . ?
C13A C6A C7A C14A -0.5(4) . . . . ?
Zr1A C6A C7A C14A 127.7(2) . . . . ?
C5A C6A C7A Zr1A 52.42(15) . . . . ?
C13A C6A C7A Zr1A -128.2(2) . . . . ?
C2A C1A C8A C7A -141.6(2) . . . . ?
C9A C1A C8A C7A 46.9(4) . . . . ?
Zr1A C1A C8A C7A -73.1(2) . . . . ?
C2A C1A C8A C4A -2.8(2) . . . . ?
C9A C1A C8A C4A -174.3(2) . . . . ?
Zr1A C1A C8A C4A 65.73(13) . . . . ?
C2A C1A C8A Zr1A -68.54(15) . . . . ?
C9A C1A C8A Zr1A 120.0(2) . . . . ?
C6A C7A C8A C1A 139.1(2) . . . . ?
C14A C7A C8A C1A -44.5(4) . . . . ?
Zr1A C7A C8A C1A 72.5(2) . . . . ?
C6A C7A C8A C4A 0.1(2) . . . . ?
C14A C7A C8A C4A 176.5(2) . . . . ?
Zr1A C7A C8A C4A -66.53(13) . . . . ?
C6A C7A C8A Zr1A 66.62(15) . . . . ?
C14A C7A C8A Zr1A -117.0(2) . . . . ?
C5A C4A C8A C1A -146.97(18) . . . . ?
C3A C4A C8A C1A 0.5(2) . . . . ?
Zr1A C4A C8A C1A -74.18(14) . . . . ?
C5A C4A C8A C7A 3.4(2) . . . . ?
C3A C4A C8A C7A 150.89(17) . . . . ?
Zr1A C4A C8A C7A 76.17(14) . . . . ?
C5A C4A C8A Zr1A -72.80(14) . . . . ?
C3A C4A C8A Zr1A 74.72(14) . . . . ?
O1A C15A C16A C17A -176.5(2) . . . . ?
C20A C15A C16A C17A 1.8(3) . . . . ?
O1A C15A C16A C21A 3.2(3) . . . . ?
C20A C15A C16A C21A -178.4(2) . . . . ?
C15A C16A C17A C18A -2.1(4) . . . . ?
C21A C16A C17A C18A 178.2(2) . . . . ?
C16A C17A C18A C19A 0.8(4) . . . . ?
C17A C18A C19A C20A 0.8(4) . . . . ?
C18A C19A C20A C15A -1.1(4) . . . . ?
C18A C19A C20A C22A 178.9(3) . . . . ?
O1A C15A C20A C19A 178.1(2) . . . . ?
C16A C15A C20A C19A -0.3(3) . . . . ?
O1A C15A C20A C22A -1.8(3) . . . . ?
C16A C15A C20A C22A 179.8(2) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4






####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_060ZRT16
_database_code_depnum_ccdc_archive 'CCDC 2057997'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxfor
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 O Zr'
_chemical_formula_sum            'C32 H42 O Zr'
_chemical_formula_weight         533.87

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9476(2)
_cell_length_b                   10.3488(3)
_cell_length_c                   16.0319(4)
_cell_angle_alpha                92.631(2)
_cell_angle_beta                 92.145(2)
_cell_angle_gamma                115.499(2)
_cell_volume                     1335.79(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17075
_cell_measurement_theta_min      4.7150
_cell_measurement_theta_max      75.1780

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    3.520
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_T_min  0.86977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149.9(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            9810
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.745
_diffrn_reflns_theta_max         74.705
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9810
_reflns_number_gt                9150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SIR-92. Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. J. 
Appl. Cryst. 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin in a 73/23 split.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.3149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9810
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7694(4) 0.9788(3) 0.10460(19) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.6566(4) 1.0429(3) 0.11440(18) 0.0268(6) Uani 1 1 d . . . . .
C3 C 0.4915(4) 0.9398(3) 0.09878(18) 0.0258(6) Uani 1 1 d . . . . .
C4 C 0.4970(4) 0.8059(3) 0.07753(17) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.3972(4) 0.6606(3) 0.09666(18) 0.0260(6) Uani 1 1 d . . . . .
C6 C 0.5064(4) 0.5970(3) 0.10961(19) 0.0288(6) Uani 1 1 d . . . . .
C7 C 0.6753(4) 0.6987(3) 0.10103(18) 0.0268(6) Uani 1 1 d . . . . .
C8 C 0.6696(4) 0.8296(3) 0.07774(18) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.9546(4) 1.0616(4) 0.1039(2) 0.0357(7) Uani 1 1 d . . . . .
H9A H 0.9842 1.0940 0.0478 0.054 Uiso 1 1 calc R U . . .
H9B H 1.0075 0.9997 0.1190 0.054 Uiso 1 1 calc R U . . .
H9C H 0.9927 1.1450 0.1443 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7086(5) 1.2003(3) 0.1342(2) 0.0363(7) Uani 1 1 d . . . . .
H10A H 0.7243 1.2491 0.0820 0.054 Uiso 1 1 calc R U . . .
H10B H 0.8130 1.2411 0.1689 0.054 Uiso 1 1 calc R U . . .
H10C H 0.6225 1.2133 0.1645 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3372(4) 0.9617(4) 0.1041(2) 0.0315(7) Uani 1 1 d . . . . .
H11A H 0.2844 0.9244 0.1558 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2604 0.9107 0.0558 0.047 Uiso 1 1 calc R U . . .
H11C H 0.3658 1.0644 0.1041 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2129(4) 0.5930(4) 0.1031(2) 0.0337(7) Uani 1 1 d . . . . .
H12A H 0.1755 0.4930 0.1168 0.051 Uiso 1 1 calc R U . . .
H12B H 0.1585 0.5963 0.0496 0.051 Uiso 1 1 calc R U . . .
H12C H 0.1843 0.6457 0.1472 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4550(5) 0.4417(4) 0.1244(2) 0.0382(8) Uani 1 1 d . . . . .
H13A H 0.3519 0.4047 0.1535 0.057 Uiso 1 1 calc R U . . .
H13B H 0.5424 0.4325 0.1588 0.057 Uiso 1 1 calc R U . . .
H13C H 0.4373 0.3866 0.0706 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8192(5) 0.6609(4) 0.0956(2) 0.0382(8) Uani 1 1 d . . . . .
H14A H 0.8159 0.5975 0.1398 0.057 Uiso 1 1 calc R U . . .
H14B H 0.9233 0.7487 0.1027 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8123 0.6118 0.0409 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7394(4) 0.7402(4) 0.3252(2) 0.0322(7) Uani 1 1 d . . . . .
C16 C 0.8678(4) 0.8420(4) 0.2809(2) 0.0318(7) Uani 1 1 d . . . . .
H16 H 0.9394 0.8223 0.2456 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8698(4) 0.9771(4) 0.2986(2) 0.0362(7) Uani 1 1 d . . . . .
H17 H 0.9451 1.0649 0.2783 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7425(4) 0.9604(4) 0.3511(2) 0.0361(7) Uani 1 1 d . . . . .
H18 H 0.7144 1.0341 0.3717 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6638(4) 0.8149(4) 0.3678(2) 0.0349(7) Uani 1 1 d . . . . .
H19 H 0.5735 0.7737 0.4025 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7003(5) 0.5842(4) 0.3295(3) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.7461 0.5698 0.3829 0.066 Uiso 1 1 calc R U . . .
H20B H 0.7497 0.5542 0.2833 0.066 Uiso 1 1 calc R U . . .
H20C H 0.5798 0.5267 0.3250 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3025(3) 0.8125(3) 0.33077(17) 0.0218(5) Uani 1 1 d . . . . .
C22 C 0.3040(3) 0.9421(3) 0.36493(18) 0.0233(6) Uani 1 1 d . . . . .
C23 C 0.2019(4) 0.9368(3) 0.42940(19) 0.0280(6) Uani 1 1 d . . . . .
H23 H 0.2017 1.0234 0.4516 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1009(4) 0.8090(3) 0.4620(2) 0.0300(6) Uani 1 1 d . . . . .
H24 H 0.0287 0.8069 0.5045 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1068(4) 0.6838(3) 0.4317(2) 0.0294(6) Uani 1 1 d . . . . .
H25 H 0.0404 0.5962 0.4553 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2072(4) 0.6827(3) 0.36760(19) 0.0254(6) Uani 1 1 d . . . . .
C27 C 0.4154(4) 1.0864(3) 0.3332(2) 0.0270(6) Uani 1 1 d . . . . .
H27 H 0.4869 1.0706 0.2913 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3140(4) 1.1542(4) 0.2901(2) 0.0342(7) Uani 1 1 d . . . . .
H28A H 0.2469 1.0906 0.2423 0.051 Uiso 1 1 calc R U . . .
H28B H 0.3891 1.2470 0.2706 0.051 Uiso 1 1 calc R U . . .
H28C H 0.2409 1.1683 0.3298 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5289(4) 1.1913(4) 0.4042(2) 0.0375(7) Uani 1 1 d . . . . .
H29A H 0.4625 1.2208 0.4410 0.056 Uiso 1 1 calc R U . . .
H29B H 0.6126 1.2760 0.3805 0.056 Uiso 1 1 calc R U . . .
H29C H 0.5841 1.1441 0.4364 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2144(4) 0.5432(3) 0.3401(2) 0.0313(7) Uani 1 1 d . . . . .
H30 H 0.2976 0.5643 0.2967 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0467(5) 0.4320(4) 0.3009(3) 0.0448(9) Uani 1 1 d . . . . .
H31A H -0.0354 0.4049 0.3434 0.067 Uiso 1 1 calc R U . . .
H31B H 0.0581 0.3468 0.2792 0.067 Uiso 1 1 calc R U . . .
H31C H 0.0101 0.4731 0.2550 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2707(5) 0.4809(4) 0.4131(2) 0.0401(8) Uani 1 1 d . . . . .
H32A H 0.3758 0.5537 0.4393 0.060 Uiso 1 1 calc R U . . .
H32B H 0.2861 0.3972 0.3922 0.060 Uiso 1 1 calc R U . . .
H32C H 0.1863 0.4518 0.4544 0.060 Uiso 1 1 calc R U . . .
O1 O 0.3877(2) 0.8118(2) 0.26393(13) 0.0253(4) Uani 1 1 d . . . . .
Zr1 Zr 0.60601(3) 0.83246(3) 0.21333(2) 0.02127(8) Uani 1 1 d . . . . .


_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 1.436(4) . ?
C1 C8 1.445(4) . ?
C1 C9 1.503(4) . ?
C1 Zr1 2.449(3) . ?
C2 C3 1.405(4) . ?
C2 C10 1.503(4) . ?
C2 Zr1 2.643(3) . ?
C3 C4 1.434(4) . ?
C3 C11 1.497(4) . ?
C3 Zr1 2.585(3) . ?
C4 C5 1.435(4) . ?
C4 C8 1.455(4) . ?
C4 Zr1 2.307(3) . ?
C5 C6 1.408(4) . ?
C5 C12 1.498(4) . ?
C5 Zr1 2.593(3) . ?
C6 C7 1.439(4) . ?
C6 C13 1.503(4) . ?
C6 Zr1 2.673(3) . ?
C7 C8 1.443(4) . ?
C7 C14 1.502(4) . ?
C7 Zr1 2.477(3) . ?
C8 Zr1 2.270(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 C19 1.399(5) . ?
C15 C16 1.423(5) . ?
C15 C20 1.503(5) . ?
C15 Zr1 2.556(3) . ?
C16 C17 1.405(5) . ?
C16 Zr1 2.504(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C17 Zr1 2.492(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(5) . ?
C18 Zr1 2.502(3) . ?
C18 H18 0.9500 . ?
C19 Zr1 2.541(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.340(3) . ?
C21 C26 1.416(4) . ?
C21 C22 1.420(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.519(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.518(4) . ?
C27 C28 1.529(4) . ?
C27 C29 1.535(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.531(5) . ?
C30 C31 1.532(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 Zr1 2.072(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
C2 C1 C8 106.6(3) . . ?
C2 C1 C9 124.5(3) . . ?
C8 C1 C9 127.6(3) . . ?
C2 C1 Zr1 81.23(17) . . ?
C8 C1 Zr1 65.52(16) . . ?
C9 C1 Zr1 128.6(2) . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 C10 124.6(3) . . ?
C1 C2 C10 124.5(3) . . ?
C3 C2 Zr1 72.16(17) . . ?
C1 C2 Zr1 66.29(16) . . ?
C10 C2 Zr1 131.1(2) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 C11 127.7(3) . . ?
C4 C3 C11 125.5(3) . . ?
C2 C3 Zr1 76.69(17) . . ?
C4 C3 Zr1 62.55(15) . . ?
C11 C3 Zr1 124.5(2) . . ?
C3 C4 C5 133.6(3) . . ?
C3 C4 C8 108.8(3) . . ?
C5 C4 C8 108.8(3) . . ?
C3 C4 Zr1 83.97(17) . . ?
C5 C4 Zr1 84.31(17) . . ?
C8 C4 Zr1 70.07(16) . . ?
C6 C5 C4 106.7(3) . . ?
C6 C5 C12 127.5(3) . . ?
C4 C5 C12 125.8(3) . . ?
C6 C5 Zr1 77.64(17) . . ?
C4 C5 Zr1 62.27(15) . . ?
C12 C5 Zr1 123.5(2) . . ?
C5 C6 C7 110.8(3) . . ?
C5 C6 C13 125.2(3) . . ?
C7 C6 C13 123.8(3) . . ?
C5 C6 Zr1 71.40(17) . . ?
C7 C6 Zr1 66.41(16) . . ?
C13 C6 Zr1 132.5(2) . . ?
C6 C7 C8 106.5(3) . . ?
C6 C7 C14 124.7(3) . . ?
C8 C7 C14 127.1(3) . . ?
C6 C7 Zr1 81.43(17) . . ?
C8 C7 Zr1 64.59(16) . . ?
C14 C7 Zr1 130.5(2) . . ?
C7 C8 C1 132.6(3) . . ?
C7 C8 C4 107.1(3) . . ?
C1 C8 C4 106.8(3) . . ?
C7 C8 Zr1 80.36(17) . . ?
C1 C8 Zr1 79.06(17) . . ?
C4 C8 Zr1 72.86(16) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 106.9(3) . . ?
C19 C15 C20 126.8(3) . . ?
C16 C15 C20 126.2(3) . . ?
C19 C15 Zr1 73.48(18) . . ?
C16 C15 Zr1 71.66(18) . . ?
C20 C15 Zr1 123.0(2) . . ?
C17 C16 C15 107.8(3) . . ?
C17 C16 Zr1 73.19(18) . . ?
C15 C16 Zr1 75.70(18) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Zr1 C16 H16 117.1 . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 Zr1 74.17(19) . . ?
C16 C17 Zr1 74.13(18) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Zr1 C17 H17 117.9 . . ?
C17 C18 C19 107.5(3) . . ?
C17 C18 Zr1 73.35(19) . . ?
C19 C18 Zr1 75.36(19) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Zr1 C18 H18 117.1 . . ?
C15 C19 C18 109.2(3) . . ?
C15 C19 Zr1 74.66(18) . . ?
C18 C19 Zr1 72.30(18) . . ?
C15 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
Zr1 C19 H19 119.4 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C26 120.1(3) . . ?
O1 C21 C22 120.8(3) . . ?
C26 C21 C22 119.0(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C27 119.3(3) . . ?
C21 C22 C27 121.5(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 C30 119.3(3) . . ?
C21 C26 C30 121.6(3) . . ?
C22 C27 C28 111.5(3) . . ?
C22 C27 C29 111.6(3) . . ?
C28 C27 C29 109.1(3) . . ?
C22 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.4(3) . . ?
C26 C30 C31 111.5(3) . . ?
C32 C30 C31 109.8(3) . . ?
C26 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 O1 Zr1 150.01(19) . . ?
O1 Zr1 C8 130.22(10) . . ?
O1 Zr1 C4 93.16(9) . . ?
C8 Zr1 C4 37.07(10) . . ?
O1 Zr1 C1 132.55(9) . . ?
C8 Zr1 C1 35.42(10) . . ?
C4 Zr1 C1 58.56(10) . . ?
O1 Zr1 C7 134.52(10) . . ?
C8 Zr1 C7 35.05(10) . . ?
C4 Zr1 C7 58.20(10) . . ?
C1 Zr1 C7 64.94(10) . . ?
O1 Zr1 C17 117.20(10) . . ?
C8 Zr1 C17 107.45(12) . . ?
C4 Zr1 C17 139.54(11) . . ?
C1 Zr1 C17 80.98(11) . . ?
C7 Zr1 C17 106.22(11) . . ?
O1 Zr1 C18 85.08(10) . . ?
C8 Zr1 C18 138.71(12) . . ?
C4 Zr1 C18 157.25(12) . . ?
C1 Zr1 C18 106.87(12) . . ?
C7 Zr1 C18 135.18(11) . . ?
C17 Zr1 C18 32.48(12) . . ?
O1 Zr1 C16 130.99(10) . . ?
C8 Zr1 C16 98.51(11) . . ?
C4 Zr1 C16 135.18(11) . . ?
C1 Zr1 C16 88.85(11) . . ?
C7 Zr1 C16 81.24(11) . . ?
C17 Zr1 C16 32.68(11) . . ?
C18 Zr1 C16 54.05(11) . . ?
O1 Zr1 C19 77.62(10) . . ?
C8 Zr1 C19 151.27(11) . . ?
C4 Zr1 C19 167.10(11) . . ?
C1 Zr1 C19 134.32(11) . . ?
C7 Zr1 C19 122.79(11) . . ?
C17 Zr1 C19 53.34(12) . . ?
C18 Zr1 C19 32.34(12) . . ?
C16 Zr1 C19 53.38(11) . . ?
O1 Zr1 C15 103.27(10) . . ?
C8 Zr1 C15 120.89(11) . . ?
C4 Zr1 C15 147.57(11) . . ?
C1 Zr1 C15 121.04(11) . . ?
C7 Zr1 C15 91.16(10) . . ?
C17 Zr1 C15 53.83(11) . . ?
C18 Zr1 C15 53.72(11) . . ?
C16 Zr1 C15 32.64(11) . . ?
C19 Zr1 C15 31.86(11) . . ?
O1 Zr1 C3 79.78(9) . . ?
C8 Zr1 C3 57.46(10) . . ?
C4 Zr1 C3 33.48(10) . . ?
C1 Zr1 C3 55.28(10) . . ?
C7 Zr1 C3 88.44(9) . . ?
C17 Zr1 C3 122.53(11) . . ?
C18 Zr1 C3 124.55(11) . . ?
C16 Zr1 C3 143.44(10) . . ?
C19 Zr1 C3 148.77(11) . . ?
C15 Zr1 C3 175.99(10) . . ?
O1 Zr1 C5 81.30(9) . . ?
C8 Zr1 C5 57.35(10) . . ?
C4 Zr1 C5 33.41(10) . . ?
C1 Zr1 C5 88.72(10) . . ?
C7 Zr1 C5 55.00(10) . . ?
C17 Zr1 C5 161.20(11) . . ?
C18 Zr1 C5 163.91(11) . . ?
C16 Zr1 C5 132.28(10) . . ?
C19 Zr1 C5 134.61(11) . . ?
C15 Zr1 C5 121.54(10) . . ?
C3 Zr1 C5 61.23(10) . . ?

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
C8 C1 C2 C3 2.7(3) . . . . ?
C9 C1 C2 C3 170.3(3) . . . . ?
Zr1 C1 C2 C3 -58.3(2) . . . . ?
C8 C1 C2 C10 -174.3(3) . . . . ?
C9 C1 C2 C10 -6.7(5) . . . . ?
Zr1 C1 C2 C10 124.7(3) . . . . ?
C8 C1 C2 Zr1 61.08(19) . . . . ?
C9 C1 C2 Zr1 -131.3(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C10 C2 C3 C4 176.4(3) . . . . ?
Zr1 C2 C3 C4 -55.52(19) . . . . ?
C1 C2 C3 C11 178.6(3) . . . . ?
C10 C2 C3 C11 -4.5(5) . . . . ?
Zr1 C2 C3 C11 123.6(3) . . . . ?
C1 C2 C3 Zr1 55.0(2) . . . . ?
C10 C2 C3 Zr1 -128.1(3) . . . . ?
C2 C3 C4 C5 140.9(3) . . . . ?
C11 C3 C4 C5 -38.2(5) . . . . ?
Zr1 C3 C4 C5 76.2(3) . . . . ?
C2 C3 C4 C8 -1.8(3) . . . . ?
C11 C3 C4 C8 179.0(3) . . . . ?
Zr1 C3 C4 C8 -66.53(19) . . . . ?
C2 C3 C4 Zr1 64.7(2) . . . . ?
C11 C3 C4 Zr1 -114.5(3) . . . . ?
C3 C4 C5 C6 -141.9(3) . . . . ?
C8 C4 C5 C6 0.9(3) . . . . ?
Zr1 C4 C5 C6 -65.8(2) . . . . ?
C3 C4 C5 C12 36.9(5) . . . . ?
C8 C4 C5 C12 179.6(3) . . . . ?
Zr1 C4 C5 C12 112.9(3) . . . . ?
C3 C4 C5 Zr1 -76.1(3) . . . . ?
C8 C4 C5 Zr1 66.67(19) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C12 C5 C6 C7 -177.5(3) . . . . ?
Zr1 C5 C6 C7 -54.6(2) . . . . ?
C4 C5 C6 C13 -174.8(3) . . . . ?
C12 C5 C6 C13 6.5(5) . . . . ?
Zr1 C5 C6 C13 129.5(3) . . . . ?
C4 C5 C6 Zr1 55.76(19) . . . . ?
C12 C5 C6 Zr1 -123.0(3) . . . . ?
C5 C6 C7 C8 -2.8(3) . . . . ?
C13 C6 C7 C8 173.3(3) . . . . ?
Zr1 C6 C7 C8 -60.19(19) . . . . ?
C5 C6 C7 C14 -168.6(3) . . . . ?
C13 C6 C7 C14 7.5(5) . . . . ?
Zr1 C6 C7 C14 134.0(3) . . . . ?
C5 C6 C7 Zr1 57.4(2) . . . . ?
C13 C6 C7 Zr1 -126.6(3) . . . . ?
C6 C7 C8 C1 137.1(3) . . . . ?
C14 C7 C8 C1 -57.5(5) . . . . ?
Zr1 C7 C8 C1 65.3(3) . . . . ?
C6 C7 C8 C4 3.2(3) . . . . ?
C14 C7 C8 C4 168.5(3) . . . . ?
Zr1 C7 C8 C4 -68.60(19) . . . . ?
C6 C7 C8 Zr1 71.8(2) . . . . ?
C14 C7 C8 Zr1 -122.9(3) . . . . ?
C2 C1 C8 C7 -137.8(3) . . . . ?
C9 C1 C8 C7 55.2(5) . . . . ?
Zr1 C1 C8 C7 -65.9(3) . . . . ?
C2 C1 C8 C4 -3.7(3) . . . . ?
C9 C1 C8 C4 -170.8(3) . . . . ?
Zr1 C1 C8 C4 68.16(19) . . . . ?
C2 C1 C8 Zr1 -71.9(2) . . . . ?
C9 C1 C8 Zr1 121.0(3) . . . . ?
C3 C4 C8 C7 149.8(2) . . . . ?
C5 C4 C8 C7 -2.6(3) . . . . ?
Zr1 C4 C8 C7 73.8(2) . . . . ?
C3 C4 C8 C1 3.5(3) . . . . ?
C5 C4 C8 C1 -148.9(2) . . . . ?
Zr1 C4 C8 C1 -72.5(2) . . . . ?
C3 C4 C8 Zr1 76.0(2) . . . . ?
C5 C4 C8 Zr1 -76.4(2) . . . . ?
C19 C15 C16 C17 1.1(4) . . . . ?
C20 C15 C16 C17 -175.4(3) . . . . ?
Zr1 C15 C16 C17 66.7(2) . . . . ?
C19 C15 C16 Zr1 -65.6(2) . . . . ?
C20 C15 C16 Zr1 117.9(3) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
Zr1 C16 C17 C18 66.8(2) . . . . ?
C15 C16 C17 Zr1 -68.4(2) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
Zr1 C17 C18 C19 68.2(2) . . . . ?
C16 C17 C18 Zr1 -66.7(2) . . . . ?
C16 C15 C19 C18 -0.2(4) . . . . ?
C20 C15 C19 C18 176.3(3) . . . . ?
Zr1 C15 C19 C18 -64.6(2) . . . . ?
C16 C15 C19 Zr1 64.4(2) . . . . ?
C20 C15 C19 Zr1 -119.1(3) . . . . ?
C17 C18 C19 C15 -0.8(4) . . . . ?
Zr1 C18 C19 C15 66.1(2) . . . . ?
C17 C18 C19 Zr1 -66.9(2) . . . . ?
O1 C21 C22 C23 174.1(3) . . . . ?
C26 C21 C22 C23 -4.9(4) . . . . ?
O1 C21 C22 C27 -6.4(4) . . . . ?
C26 C21 C22 C27 174.6(3) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C27 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
C24 C25 C26 C21 -1.8(5) . . . . ?
C24 C25 C26 C30 177.0(3) . . . . ?
O1 C21 C26 C25 -173.7(3) . . . . ?
C22 C21 C26 C25 5.3(4) . . . . ?
O1 C21 C26 C30 7.5(4) . . . . ?
C22 C21 C26 C30 -173.5(3) . . . . ?
C23 C22 C27 C28 -66.5(4) . . . . ?
C21 C22 C27 C28 113.9(3) . . . . ?
C23 C22 C27 C29 55.7(4) . . . . ?
C21 C22 C27 C29 -123.8(3) . . . . ?
C25 C26 C30 C32 -57.9(4) . . . . ?
C21 C26 C30 C32 120.9(3) . . . . ?
C25 C26 C30 C31 65.2(4) . . . . ?
C21 C26 C30 C31 -116.0(3) . . . . ?
C26 C21 O1 Zr1 -93.4(4) . . . . ?
C22 C21 O1 Zr1 87.7(4) . . . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


