# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_012ZRT16
_database_code_depnum_ccdc_archive 'CCDC 2058030'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_012ZRT16            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.99 Report
RESPONSE: 
Highest peak    1.86  at  0.2273  0.1815  0.7447  [  0.94 A from ZR1 ]
Deepest hole   -0.62  at  0.3824  0.1614  0.2895  [  0.63 A from BR2 ]
Largest residual electron density is located near heavy atoms (Zr1, Br1 and
Br2) and are not at positions that indicate unaccounted for atoms.
Q1 (1.86) is 0.94 anstrom from Zr1, Q2 is 0.90 anstrom from Br2.
;
_vrf_PLAT412_012ZRT16            
;
PROBLEM: Short Intra XH3 .. XHn     H27A   ..  H28A    ..       1.84 Ang.  
RESPONSE: 
H27A and H28A are H atoms on adjacent methyl groups on one of the indenyl
ligands. The steric crowding in the ligand makes these interactions common.
;
_vrf_PLAT971_012ZRT16            
;
PROBLEM: Check Calcd Residual Density  1.02A From     Zr1       1.87 eA-3  
RESPONSE:
Highest peak    1.86  at  0.2273  0.1815  0.7447  [  0.94 A from ZR1 ]
Deepest hole   -0.62  at  0.3824  0.1614  0.2895  [  0.63 A from BR2 ]
Largest residual electron density is located near heavy atoms (Zr1, Br1 and
Br2) and are not at positions that indicate unaccounted for atoms.
Q1 (1.86) is 0.94 anstrom from Zr1, Q2 is 0.90 anstrom from Br2.
;
# end Validation Reply Form





_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Br2 Zr'
_chemical_formula_sum            'C32 H42 Br2 Zr'
_chemical_formula_weight         677.69

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'
Br Br -0.6763 1.2805 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.04490(10)
_cell_length_b                   17.54360(10)
_cell_length_c                   20.44350(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5754.55(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36464
_cell_measurement_theta_min      3.3196
_cell_measurement_theta_max      74.4956

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    6.507
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_T_min  0.63674
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_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            68408
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.315
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5883
_reflns_number_gt                5511
_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-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Burnett, M. N.; Johnson, C. K. 
ORTEP-III Report ORNL-6895. 
Oak Ridge National Laboratory, Tennessee, USA 1996.
;
_computing_publication_material  ?

_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)+(0.0443P)²+8.4354P] 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         5883
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.23411(15) 0.19218(14) 0.14267(12) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.2207 0.1401 0.1499 0.029 Uiso 1 1 calc R U . . .
C2 C 0.31509(16) 0.22465(15) 0.14378(12) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.30875(15) 0.30465(15) 0.14121(11) 0.0234(5) Uani 1 1 d . . . . .
C4 C 0.17670(17) 0.39311(15) 0.12394(12) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.09301(17) 0.38913(16) 0.10694(13) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.05262(16) 0.31753(16) 0.09477(12) 0.0288(5) Uani 1 1 d . . . . .
C7 C 0.09248(15) 0.24955(15) 0.10609(12) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.17631(15) 0.25206(15) 0.12863(11) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.22102(15) 0.32280(14) 0.13253(11) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.39445(18) 0.17936(17) 0.14086(14) 0.0350(6) Uani 1 1 d . . . . .
H10A H 0.4113 0.1729 0.0951 0.052 Uiso 1 1 calc R U . . .
H10B H 0.3855 0.1292 0.1608 0.052 Uiso 1 1 calc R U . . .
H10C H 0.4384 0.2064 0.1648 0.052 Uiso 1 1 calc R U . . .
C11 C 0.38305(16) 0.35567(16) 0.13308(13) 0.0310(5) Uani 1 1 d . . . . .
H11A H 0.4324 0.3315 0.1535 0.037 Uiso 1 1 calc R U . . .
H11B H 0.3727 0.4047 0.1556 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2195(2) 0.46898(16) 0.13120(16) 0.0382(6) Uani 1 1 d . . . . .
H12A H 0.1966 0.5050 0.0993 0.057 Uiso 1 1 calc R U . . .
H12B H 0.2794 0.4628 0.1235 0.057 Uiso 1 1 calc R U . . .
H12C H 0.2104 0.4886 0.1755 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0421(2) 0.46088(19) 0.09816(17) 0.0448(7) Uani 1 1 d . . . . .
H13A H 0.0694 0.5032 0.1210 0.067 Uiso 1 1 calc R U . . .
H13B H -0.0138 0.4531 0.1163 0.067 Uiso 1 1 calc R U . . .
H13C H 0.0378 0.4729 0.0515 0.067 Uiso 1 1 calc R U . . .
C14 C -0.03559(19) 0.3183(2) 0.06845(15) 0.0398(7) Uani 1 1 d . . . . .
H14A H -0.0501 0.2673 0.0524 0.060 Uiso 1 1 calc R U . . .
H14B H -0.0396 0.3551 0.0325 0.060 Uiso 1 1 calc R U . . .
H14C H -0.0742 0.3329 0.1034 0.060 Uiso 1 1 calc R U . . .
C15 C 0.05331(18) 0.17371(17) 0.08866(14) 0.0349(6) Uani 1 1 d . . . . .
H15A H -0.0014 0.1696 0.1097 0.052 Uiso 1 1 calc R U . . .
H15B H 0.0893 0.1322 0.1040 0.052 Uiso 1 1 calc R U . . .
H15C H 0.0467 0.1702 0.0411 0.052 Uiso 1 1 calc R U . . .
C16 C 0.08514(15) 0.26007(15) 0.26351(12) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.0554 0.2732 0.2250 0.028 Uiso 1 1 calc R U . . .
C17 C 0.11252(15) 0.18576(14) 0.28160(12) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.16016(15) 0.19085(13) 0.33935(12) 0.0229(5) Uani 1 1 d . . . . .
C19 C 0.19341(16) 0.30689(15) 0.41627(12) 0.0263(5) Uani 1 1 d . . . . .
C20 C 0.17228(19) 0.38265(16) 0.42557(13) 0.0323(6) Uani 1 1 d . . . . .
C21 C 0.12080(19) 0.42351(15) 0.37998(14) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.09291(17) 0.39007(14) 0.32347(13) 0.0287(5) Uani 1 1 d . . . . .
C23 C 0.11066(15) 0.31126(13) 0.31395(12) 0.0220(4) Uani 1 1 d . . . . .
C24 C 0.15924(14) 0.26948(13) 0.36029(11) 0.0211(5) Uani 1 1 d . . . . .
C25 C 0.0865(2) 0.11177(16) 0.25010(14) 0.0348(6) Uani 1 1 d . . . . .
H25A H 0.1361 0.0817 0.2395 0.052 Uiso 1 1 calc R U . . .
H25B H 0.0553 0.1225 0.2099 0.052 Uiso 1 1 calc R U . . .
H25C H 0.0511 0.0830 0.2804 0.052 Uiso 1 1 calc R U . . .
C26 C 0.18730(18) 0.12173(16) 0.37735(14) 0.0322(6) Uani 1 1 d . . . . .
H26A H 0.2413 0.1321 0.3990 0.039 Uiso 1 1 calc R U . . .
H26B H 0.1950 0.0782 0.3471 0.039 Uiso 1 1 calc R U . . .
C27 C 0.25151(19) 0.26451(19) 0.46114(14) 0.0364(6) Uani 1 1 d . . . . .
H27A H 0.2798 0.3008 0.4901 0.055 Uiso 1 1 calc R U . . .
H27B H 0.2930 0.2370 0.4351 0.055 Uiso 1 1 calc R U . . .
H27C H 0.2196 0.2281 0.4875 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2056(3) 0.4265(2) 0.48385(16) 0.0536(9) Uani 1 1 d . . . . .
H28A H 0.2302 0.3908 0.5153 0.080 Uiso 1 1 calc R U . . .
H28B H 0.1598 0.4543 0.5048 0.080 Uiso 1 1 calc R U . . .
H28C H 0.2482 0.4626 0.4692 0.080 Uiso 1 1 calc R U . . .
C29 C 0.0984(3) 0.50555(17) 0.39439(19) 0.0506(9) Uani 1 1 d . . . . .
H29A H 0.0608 0.5247 0.3604 0.076 Uiso 1 1 calc R U . . .
H29B H 0.1493 0.5365 0.3951 0.076 Uiso 1 1 calc R U . . .
H29C H 0.0707 0.5086 0.4370 0.076 Uiso 1 1 calc R U . . .
C30 C 0.04538(19) 0.43235(17) 0.27128(16) 0.0393(7) Uani 1 1 d . . . . .
H30A H -0.0007 0.4605 0.2914 0.059 Uiso 1 1 calc R U . . .
H30B H 0.0231 0.3959 0.2394 0.059 Uiso 1 1 calc R U . . .
H30C H 0.0828 0.4681 0.2491 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4006(2) 0.3705(2) 0.06057(16) 0.0503(9) Uani 1 1 d . . . . .
H31A H 0.4113 0.3219 0.0384 0.075 Uiso 1 1 calc R U . . .
H31B H 0.4495 0.4036 0.0563 0.075 Uiso 1 1 calc R U . . .
H31C H 0.3522 0.3954 0.0406 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1218(2) 0.10144(19) 0.42898(17) 0.0443(7) Uani 1 1 d . . . . .
H32A H 0.1146 0.1445 0.4590 0.066 Uiso 1 1 calc R U . . .
H32B H 0.1402 0.0565 0.4536 0.066 Uiso 1 1 calc R U . . .
H32C H 0.0687 0.0903 0.4074 0.066 Uiso 1 1 calc R U . . .
Br1 Br 0.30194(2) 0.39367(2) 0.28424(2) 0.03259(8) Uani 1 1 d . . . . .
Br2 Br 0.35476(2) 0.18497(2) 0.29698(2) 0.03623(9) Uani 1 1 d . . . . .
Zr1 Zr 0.23545(2) 0.26555(2) 0.24664(2) 0.01840(7) 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 1.419(4) . ?
C1 C8 1.430(3) . ?
C1 Zr1 2.485(2) . ?
C2 C3 1.408(4) . ?
C2 C10 1.502(4) . ?
C2 Zr1 2.563(2) . ?
C3 C9 1.454(3) . ?
C3 C11 1.500(3) . ?
C3 Zr1 2.549(2) . ?
C4 C5 1.389(4) . ?
C4 C9 1.434(4) . ?
C4 C12 1.505(4) . ?
C5 C6 1.435(4) . ?
C5 C13 1.511(4) . ?
C6 C7 1.373(4) . ?
C6 C14 1.514(4) . ?
C7 C8 1.422(3) . ?
C7 C15 1.514(4) . ?
C8 C9 1.436(3) . ?
C8 Zr1 2.603(2) . ?
C9 Zr1 2.550(2) . ?
C11 C31 1.531(4) . ?
C16 C17 1.424(4) . ?
C16 C23 1.427(3) . ?
C16 Zr1 2.438(2) . ?
C17 C18 1.409(4) . ?
C17 C25 1.508(3) . ?
C17 Zr1 2.522(2) . ?
C18 C24 1.445(3) . ?
C18 C26 1.505(3) . ?
C18 Zr1 2.602(2) . ?
C19 C20 1.385(4) . ?
C19 C24 1.429(3) . ?
C19 C27 1.504(4) . ?
C20 C21 1.437(4) . ?
C20 C28 1.515(4) . ?
C21 C22 1.371(4) . ?
C21 C29 1.512(4) . ?
C22 C23 1.425(3) . ?
C22 C30 1.507(4) . ?
C23 C24 1.429(3) . ?
C23 Zr1 2.558(2) . ?
C24 Zr1 2.626(2) . ?
C26 C32 1.531(4) . ?
Br1 Zr1 2.6041(3) . ?
Br2 Zr1 2.5927(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 107.6(2) . . ?
C2 C1 Zr1 76.73(14) . . ?
C8 C1 Zr1 78.28(14) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 C10 125.9(2) . . ?
C1 C2 C10 124.3(2) . . ?
C3 C2 Zr1 73.48(14) . . ?
C1 C2 Zr1 70.67(14) . . ?
C10 C2 Zr1 127.11(18) . . ?
C2 C3 C9 107.0(2) . . ?
C2 C3 C11 122.8(2) . . ?
C9 C3 C11 128.7(2) . . ?
C2 C3 Zr1 74.55(14) . . ?
C9 C3 Zr1 73.47(13) . . ?
C11 C3 Zr1 128.38(17) . . ?
C5 C4 C9 117.8(2) . . ?
C5 C4 C12 120.7(2) . . ?
C9 C4 C12 121.5(2) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 C13 120.7(3) . . ?
C6 C5 C13 117.7(3) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 C14 120.2(3) . . ?
C5 C6 C14 118.4(2) . . ?
C6 C7 C8 117.9(2) . . ?
C6 C7 C15 122.0(2) . . ?
C8 C7 C15 119.7(2) . . ?
C7 C8 C1 130.9(2) . . ?
C7 C8 C9 121.1(2) . . ?
C1 C8 C9 107.4(2) . . ?
C7 C8 Zr1 130.37(16) . . ?
C1 C8 Zr1 69.17(13) . . ?
C9 C8 Zr1 71.81(13) . . ?
C4 C9 C8 119.3(2) . . ?
C4 C9 C3 133.1(2) . . ?
C8 C9 C3 107.5(2) . . ?
C4 C9 Zr1 119.71(16) . . ?
C8 C9 Zr1 75.86(13) . . ?
C3 C9 Zr1 73.40(13) . . ?
C3 C11 C31 110.8(2) . . ?
C17 C16 C23 107.4(2) . . ?
C17 C16 Zr1 76.57(14) . . ?
C23 C16 Zr1 78.09(14) . . ?
C18 C17 C16 109.1(2) . . ?
C18 C17 C25 124.2(2) . . ?
C16 C17 C25 126.3(2) . . ?
C18 C17 Zr1 77.18(14) . . ?
C16 C17 Zr1 70.11(13) . . ?
C25 C17 Zr1 125.00(17) . . ?
C17 C18 C24 107.7(2) . . ?
C17 C18 C26 122.6(2) . . ?
C24 C18 C26 128.3(2) . . ?
C17 C18 Zr1 70.94(13) . . ?
C24 C18 Zr1 74.91(13) . . ?
C26 C18 Zr1 130.38(17) . . ?
C20 C19 C24 117.2(2) . . ?
C20 C19 C27 122.8(3) . . ?
C24 C19 C27 119.9(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 C28 120.6(3) . . ?
C21 C20 C28 117.4(3) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 C29 119.6(3) . . ?
C20 C21 C29 119.0(3) . . ?
C21 C22 C23 117.7(2) . . ?
C21 C22 C30 123.5(3) . . ?
C23 C22 C30 118.8(3) . . ?
C22 C23 C16 130.7(2) . . ?
C22 C23 C24 121.1(2) . . ?
C16 C23 C24 108.2(2) . . ?
C22 C23 Zr1 122.27(16) . . ?
C16 C23 Zr1 68.82(13) . . ?
C24 C23 Zr1 76.64(13) . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 C18 132.2(2) . . ?
C23 C24 C18 107.4(2) . . ?
C19 C24 Zr1 122.82(16) . . ?
C23 C24 Zr1 71.40(13) . . ?
C18 C24 Zr1 73.02(13) . . ?
C18 C26 C32 110.2(2) . . ?
C16 Zr1 C1 95.28(8) . . ?
C16 Zr1 C17 33.33(8) . . ?
C1 Zr1 C17 87.03(8) . . ?
C16 Zr1 C3 125.91(8) . . ?
C1 Zr1 C3 54.56(8) . . ?
C17 Zr1 C3 138.57(8) . . ?
C16 Zr1 C9 93.16(8) . . ?
C1 Zr1 C9 54.61(8) . . ?
C17 Zr1 C9 114.01(8) . . ?
C3 Zr1 C9 33.13(8) . . ?
C16 Zr1 C23 33.09(8) . . ?
C1 Zr1 C23 128.00(8) . . ?
C17 Zr1 C23 53.81(8) . . ?
C3 Zr1 C23 137.01(8) . . ?
C9 Zr1 C23 107.31(8) . . ?
C16 Zr1 C2 126.74(8) . . ?
C1 Zr1 C2 32.60(8) . . ?
C17 Zr1 C2 117.84(8) . . ?
C3 Zr1 C2 31.97(8) . . ?
C9 Zr1 C2 53.49(8) . . ?
C23 Zr1 C2 156.81(8) . . ?
C16 Zr1 Br2 130.75(6) . . ?
C1 Zr1 Br2 93.64(6) . . ?
C17 Zr1 Br2 99.34(6) . . ?
C3 Zr1 Br2 98.14(6) . . ?
C9 Zr1 Br2 130.15(5) . . ?
C23 Zr1 Br2 122.36(5) . . ?
C2 Zr1 Br2 78.75(6) . . ?
C16 Zr1 C18 54.40(8) . . ?
C1 Zr1 C18 110.99(8) . . ?
C17 Zr1 C18 31.88(8) . . ?
C3 Zr1 C18 164.93(8) . . ?
C9 Zr1 C18 145.35(8) . . ?
C23 Zr1 C18 53.33(7) . . ?
C2 Zr1 C18 133.48(8) . . ?
Br2 Zr1 C18 77.23(5) . . ?
C16 Zr1 C8 76.52(8) . . ?
C1 Zr1 C8 32.55(8) . . ?
C17 Zr1 C8 85.82(8) . . ?
C3 Zr1 C8 53.78(7) . . ?
C9 Zr1 C8 32.33(8) . . ?
C23 Zr1 C8 103.99(8) . . ?
C2 Zr1 C8 52.84(7) . . ?
Br2 Zr1 C8 125.98(6) . . ?
C18 Zr1 C8 117.39(8) . . ?
C16 Zr1 Br1 113.42(6) . . ?
C1 Zr1 Br1 134.68(6) . . ?
C17 Zr1 Br1 135.71(6) . . ?
C3 Zr1 Br1 80.11(6) . . ?
C9 Zr1 Br1 88.12(6) . . ?
C23 Zr1 Br1 83.76(5) . . ?
C2 Zr1 Br1 106.23(6) . . ?
Br2 Zr1 Br1 92.920(12) . . ?
C18 Zr1 Br1 114.20(6) . . ?
C8 Zr1 Br1 120.09(6) . . ?
C16 Zr1 C24 54.22(8) . . ?
C1 Zr1 C24 140.02(8) . . ?
C17 Zr1 C24 53.12(7) . . ?
C3 Zr1 C24 162.86(8) . . ?
C9 Zr1 C24 139.16(7) . . ?
C23 Zr1 C24 31.96(7) . . ?
C2 Zr1 C24 164.85(8) . . ?
Br2 Zr1 C24 90.40(5) . . ?
C18 Zr1 C24 32.08(7) . . ?
C8 Zr1 C24 130.73(7) . . ?
Br1 Zr1 C24 84.66(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 9.3(3) . . . . ?
Zr1 C1 C2 C3 -63.66(18) . . . . ?
C8 C1 C2 C10 -164.8(2) . . . . ?
Zr1 C1 C2 C10 122.3(2) . . . . ?
C8 C1 C2 Zr1 72.92(17) . . . . ?
C1 C2 C3 C9 -4.9(3) . . . . ?
C10 C2 C3 C9 168.9(2) . . . . ?
Zr1 C2 C3 C9 -66.84(16) . . . . ?
C1 C2 C3 C11 -172.1(2) . . . . ?
C10 C2 C3 C11 1.8(4) . . . . ?
Zr1 C2 C3 C11 126.0(2) . . . . ?
C1 C2 C3 Zr1 61.89(18) . . . . ?
C10 C2 C3 Zr1 -124.2(3) . . . . ?
C9 C4 C5 C6 -3.3(4) . . . . ?
C12 C4 C5 C6 175.1(3) . . . . ?
C9 C4 C5 C13 179.0(2) . . . . ?
C12 C4 C5 C13 -2.6(4) . . . . ?
C4 C5 C6 C7 7.0(4) . . . . ?
C13 C5 C6 C7 -175.3(3) . . . . ?
C4 C5 C6 C14 -172.6(2) . . . . ?
C13 C5 C6 C14 5.1(4) . . . . ?
C5 C6 C7 C8 -1.7(4) . . . . ?
C14 C6 C7 C8 177.8(2) . . . . ?
C5 C6 C7 C15 -175.2(2) . . . . ?
C14 C6 C7 C15 4.3(4) . . . . ?
C6 C7 C8 C1 -177.9(2) . . . . ?
C15 C7 C8 C1 -4.3(4) . . . . ?
C6 C7 C8 C9 -6.8(3) . . . . ?
C15 C7 C8 C9 166.8(2) . . . . ?
C6 C7 C8 Zr1 85.2(3) . . . . ?
C15 C7 C8 Zr1 -101.2(3) . . . . ?
C2 C1 C8 C7 162.2(2) . . . . ?
Zr1 C1 C8 C7 -126.0(3) . . . . ?
C2 C1 C8 C9 -9.8(3) . . . . ?
Zr1 C1 C8 C9 61.99(16) . . . . ?
C2 C1 C8 Zr1 -71.84(17) . . . . ?
C5 C4 C9 C8 -5.0(3) . . . . ?
C12 C4 C9 C8 176.6(2) . . . . ?
C5 C4 C9 C3 170.3(3) . . . . ?
C12 C4 C9 C3 -8.0(4) . . . . ?
C5 C4 C9 Zr1 -94.9(2) . . . . ?
C12 C4 C9 Zr1 86.7(3) . . . . ?
C7 C8 C9 C4 10.3(3) . . . . ?
C1 C8 C9 C4 -176.7(2) . . . . ?
Zr1 C8 C9 C4 -116.4(2) . . . . ?
C7 C8 C9 C3 -166.1(2) . . . . ?
C1 C8 C9 C3 6.8(3) . . . . ?
Zr1 C8 C9 C3 67.13(16) . . . . ?
C7 C8 C9 Zr1 126.7(2) . . . . ?
C1 C8 C9 Zr1 -60.30(16) . . . . ?
C2 C3 C9 C4 -177.0(3) . . . . ?
C11 C3 C9 C4 -10.9(4) . . . . ?
Zr1 C3 C9 C4 115.4(3) . . . . ?
C2 C3 C9 C8 -1.2(3) . . . . ?
C11 C3 C9 C8 164.9(2) . . . . ?
Zr1 C3 C9 C8 -68.81(16) . . . . ?
C2 C3 C9 Zr1 67.57(17) . . . . ?
C11 C3 C9 Zr1 -126.3(3) . . . . ?
C2 C3 C11 C31 90.0(3) . . . . ?
C9 C3 C11 C31 -74.2(4) . . . . ?
Zr1 C3 C11 C31 -173.9(2) . . . . ?
C23 C16 C17 C18 -4.7(3) . . . . ?
Zr1 C16 C17 C18 67.98(17) . . . . ?
C23 C16 C17 C25 167.9(2) . . . . ?
Zr1 C16 C17 C25 -119.4(3) . . . . ?
C23 C16 C17 Zr1 -72.69(16) . . . . ?
C16 C17 C18 C24 3.1(3) . . . . ?
C25 C17 C18 C24 -169.7(2) . . . . ?
Zr1 C17 C18 C24 66.49(16) . . . . ?
C16 C17 C18 C26 170.3(2) . . . . ?
C25 C17 C18 C26 -2.5(4) . . . . ?
Zr1 C17 C18 C26 -126.3(2) . . . . ?
C16 C17 C18 Zr1 -63.39(17) . . . . ?
C25 C17 C18 Zr1 123.8(3) . . . . ?
C24 C19 C20 C21 -2.3(4) . . . . ?
C27 C19 C20 C21 176.1(2) . . . . ?
C24 C19 C20 C28 179.8(3) . . . . ?
C27 C19 C20 C28 -1.9(4) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C28 C20 C21 C22 175.2(3) . . . . ?
C19 C20 C21 C29 178.4(3) . . . . ?
C28 C20 C21 C29 -3.6(4) . . . . ?
C20 C21 C22 C23 5.3(4) . . . . ?
C29 C21 C22 C23 -175.8(2) . . . . ?
C20 C21 C22 C30 -174.3(3) . . . . ?
C29 C21 C22 C30 4.6(4) . . . . ?
C21 C22 C23 C16 174.8(3) . . . . ?
C30 C22 C23 C16 -5.6(4) . . . . ?
C21 C22 C23 C24 -2.9(4) . . . . ?
C30 C22 C23 C24 176.7(2) . . . . ?
C21 C22 C23 Zr1 -96.4(2) . . . . ?
C30 C22 C23 Zr1 83.2(3) . . . . ?
C17 C16 C23 C22 -173.4(2) . . . . ?
Zr1 C16 C23 C22 115.0(3) . . . . ?
C17 C16 C23 C24 4.5(3) . . . . ?
Zr1 C16 C23 C24 -67.14(17) . . . . ?
C17 C16 C23 Zr1 71.63(16) . . . . ?
C20 C19 C24 C23 4.6(3) . . . . ?
C27 C19 C24 C23 -173.8(2) . . . . ?
C20 C19 C24 C18 -172.3(2) . . . . ?
C27 C19 C24 C18 9.2(4) . . . . ?
C20 C19 C24 Zr1 91.0(3) . . . . ?
C27 C19 C24 Zr1 -87.4(3) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C16 C23 C24 C19 179.8(2) . . . . ?
Zr1 C23 C24 C19 117.8(2) . . . . ?
C22 C23 C24 C18 175.5(2) . . . . ?
C16 C23 C24 C18 -2.6(3) . . . . ?
Zr1 C23 C24 C18 -64.63(16) . . . . ?
C22 C23 C24 Zr1 -119.8(2) . . . . ?
C16 C23 C24 Zr1 62.02(16) . . . . ?
C17 C18 C24 C19 176.9(2) . . . . ?
C26 C18 C24 C19 10.7(4) . . . . ?
Zr1 C18 C24 C19 -119.2(3) . . . . ?
C17 C18 C24 C23 -0.3(3) . . . . ?
C26 C18 C24 C23 -166.5(2) . . . . ?
Zr1 C18 C24 C23 63.56(16) . . . . ?
C17 C18 C24 Zr1 -63.85(16) . . . . ?
C26 C18 C24 Zr1 129.9(3) . . . . ?
C17 C18 C26 C32 -90.4(3) . . . . ?
C24 C18 C26 C32 74.0(3) . . . . ?
Zr1 C18 C26 C32 177.7(2) . . . . ?

_refine_diff_density_max         1.860
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.085

_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_007ZRT17
_database_code_depnum_ccdc_archive 'CCDC 2058032'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_007ZRT17            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.94 eA-3  
RESPONSE: Q1 lies at 0.1348 -0.2859  0.1568 (x,y,z) at 1.94 angstrom from H14D (peak size 5.94). Q2 lies at 0.3657
0.7241 -0.0024 at 1.64 angstrom from H29C (peak size 5.66).
This electron density cannot be assigned whilst maintaining a structure that is chemically sensible. There are likely to be
underlying issues with the data that have not been resolved -see additional level C alerts in the CIF CHECK.
The structure should therefore be regarded as a guide of connectivity only, and agrees with other spectroscopic
characterising data.
;

# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 Zr'
_chemical_formula_sum            'C46 H56 Zr'
_chemical_formula_weight         700.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   40.4192(6)
_cell_length_b                   11.29010(10)
_cell_length_c                   17.8001(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.217(2)
_cell_angle_gamma                90
_cell_volume                     7938.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37609
_cell_measurement_theta_min      3.7243
_cell_measurement_theta_max      76.5470

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.097

_exptl_absorpt_coefficient_mu    2.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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.
;

_diffrn_ambient_temperature      150.01(10)
_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 10.5035
_diffrn_reflns_number            80076
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.915
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16214
_reflns_number_gt                15795
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Burnett, M. N.; Johnson, C. K. ORTEP-III Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA 1996.'
_computing_publication_material  ?


_refine_special_details          
;
PLATON squeeze was used to account for disorded pentane molecules within the unit cell. The SQUEEZEd electron count
of 900 per unit cell is consistent with the presence
of approximately 4 molecules of pentane.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+92.2047P] 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         16214
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.2540
_refine_ls_wR_factor_gt          0.2535
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_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 0.40819(16) 0.2980(6) 0.1302(3) 0.0202(12) Uani 1 1 d . . . . .
H1 H 0.3977 0.3263 0.1698 0.024 Uiso 1 1 calc R U . . .
C2 C 0.42263(17) 0.3709(6) 0.0796(4) 0.0251(13) Uani 1 1 d . . . . .
C3 C 0.43301(16) 0.2946(6) 0.0263(4) 0.0253(14) Uani 1 1 d . . . . .
C4 C 0.43322(19) 0.0619(8) 0.0151(5) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.4239(2) -0.0382(8) 0.0498(7) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.4114(2) -0.0316(8) 0.1196(7) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.4057(2) 0.0738(7) 0.1504(5) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.41188(17) 0.1779(7) 0.1121(4) 0.0295(15) Uani 1 1 d . . . . .
C9 C 0.42666(17) 0.1755(6) 0.0451(4) 0.0295(15) Uani 1 1 d . . . . .
C10 C 0.4272(2) 0.5034(7) 0.0845(5) 0.0367(17) Uani 1 1 d . . . . .
H10A H 0.4503 0.5221 0.1115 0.055 Uiso 1 1 calc R U . . .
H10B H 0.4111 0.5375 0.1127 0.055 Uiso 1 1 calc R U . . .
H10C H 0.4231 0.5368 0.0325 0.055 Uiso 1 1 calc R U . . .
C11 C 0.45626(18) 0.3383(8) -0.0245(4) 0.0375(18) Uani 1 1 d . . . . .
H11A H 0.4507 0.4213 -0.0401 0.045 Uiso 1 1 calc R U . . .
H11B H 0.4532 0.2892 -0.0716 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4490(3) 0.0584(11) -0.0553(6) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.4578 -0.0213 -0.0609 0.094 Uiso 1 1 calc R U . . .
H12B H 0.4676 0.1158 -0.0490 0.094 Uiso 1 1 calc R U . . .
H12C H 0.4318 0.0783 -0.1012 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4272(4) -0.1592(10) 0.0140(9) 0.094(5) Uani 1 1 d . . . . .
H13A H 0.4457 -0.2034 0.0464 0.141 Uiso 1 1 calc R U . . .
H13B H 0.4320 -0.1487 -0.0373 0.141 Uiso 1 1 calc R U . . .
H13C H 0.4060 -0.2031 0.0099 0.141 Uiso 1 1 calc R U . . .
C14 C 0.4048(3) -0.1474(11) 0.1580(10) 0.094(5) Uani 1 1 d . . . . .
H14A H 0.3997 -0.1304 0.2084 0.141 Uiso 1 1 calc R U . . .
H14B H 0.4248 -0.1981 0.1646 0.141 Uiso 1 1 calc R U . . .
H14C H 0.3854 -0.1881 0.1258 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3988(2) 0.0811(10) 0.2303(5) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.3755 0.0555 0.2293 0.081 Uiso 1 1 calc R U . . .
H15B H 0.4017 0.1630 0.2488 0.081 Uiso 1 1 calc R U . . .
H15C H 0.4146 0.0296 0.2649 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4932(2) 0.3303(11) 0.0205(6) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.4962 0.3819 0.0658 0.084 Uiso 1 1 calc R U . . .
H16B H 0.5084 0.3557 -0.0125 0.084 Uiso 1 1 calc R U . . .
H16C H 0.4983 0.2484 0.0370 0.084 Uiso 1 1 calc R U . . .
C17 C 0.30273(17) 0.2460(7) -0.0084(4) 0.0307(15) Uani 1 1 d . . . . .
H17 H 0.2941 0.1943 -0.0501 0.037 Uiso 1 1 calc R U . . .
C18 C 0.31748(19) 0.2107(7) 0.0679(5) 0.0357(17) Uani 1 1 d . . . . .
C19 C 0.32956(17) 0.3086(8) 0.1090(4) 0.0331(17) Uani 1 1 d . . . . .
C20 C 0.3246(2) 0.5377(7) 0.0736(5) 0.0370(17) Uani 1 1 d . . . . .
C21 C 0.3089(2) 0.6118(7) 0.0175(6) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.2896(2) 0.5690(8) -0.0555(5) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.28678(16) 0.4498(8) -0.0709(4) 0.0309(16) Uani 1 1 d . . . . .
C24 C 0.30302(16) 0.3707(7) -0.0121(4) 0.0274(14) Uani 1 1 d . . . . .
C25 C 0.32104(16) 0.4132(7) 0.0608(4) 0.0278(14) Uani 1 1 d . . . . .
C26 C 0.3167(2) 0.0848(10) 0.0940(7) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.3253 0.0807 0.1498 0.098 Uiso 1 1 calc R U . . .
H26B H 0.3310 0.0360 0.0681 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2934 0.0553 0.0814 0.098 Uiso 1 1 calc R U . . .
C27 C 0.3389(2) 0.3134(12) 0.1979(5) 0.057(3) Uani 1 1 d . . . . .
H27A H 0.3466 0.2341 0.2180 0.069 Uiso 1 1 calc R U . . .
H27B H 0.3579 0.3694 0.2141 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3448(3) 0.5851(10) 0.1489(6) 0.058(3) Uani 1 1 d . . . . .
H28A H 0.3585 0.6526 0.1388 0.087 Uiso 1 1 calc R U . . .
H28B H 0.3597 0.5227 0.1753 0.087 Uiso 1 1 calc R U . . .
H28C H 0.3294 0.6107 0.1814 0.087 Uiso 1 1 calc R U . . .
C29 C 0.3121(3) 0.7465(10) 0.0298(8) 0.071(3) Uani 1 1 d . . . . .
H29A H 0.3019 0.7690 0.0731 0.107 Uiso 1 1 calc R U . . .
H29B H 0.3003 0.7873 -0.0168 0.107 Uiso 1 1 calc R U . . .
H29C H 0.3360 0.7688 0.0410 0.107 Uiso 1 1 calc R U . . .
C30 C 0.2714(3) 0.6600(11) -0.1119(7) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.2595 0.6199 -0.1588 0.110 Uiso 1 1 calc R U . . .
H30B H 0.2879 0.7159 -0.1248 0.110 Uiso 1 1 calc R U . . .
H30C H 0.2550 0.7030 -0.0888 0.110 Uiso 1 1 calc R U . . .
C31 C 0.2677(2) 0.3951(10) -0.1439(5) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.2442 0.3812 -0.1399 0.074 Uiso 1 1 calc R U . . .
H31B H 0.2782 0.3196 -0.1525 0.074 Uiso 1 1 calc R U . . .
H31C H 0.2681 0.4487 -0.1870 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3092(3) 0.3521(16) 0.2323(5) 0.089(5) Uani 1 1 d . . . . .
H32A H 0.3025 0.4328 0.2154 0.134 Uiso 1 1 calc R U . . .
H32B H 0.3160 0.3502 0.2886 0.134 Uiso 1 1 calc R U . . .
H32C H 0.2901 0.2981 0.2153 0.134 Uiso 1 1 calc R U . . .
C33 C 0.36176(16) 0.4250(7) -0.0858(4) 0.0277(14) Uani 1 1 d . . . . .
H33A H 0.3424 0.4005 -0.1268 0.033 Uiso 1 1 calc R U . . .
H33B H 0.3546 0.4989 -0.0637 0.033 Uiso 1 1 calc R U . . .
C34 C 0.38893(18) 0.4615(7) -0.1268(4) 0.0294(15) Uani 1 1 d . . . . .
C35 C 0.4019(2) 0.5766(7) -0.1177(4) 0.0351(16) Uani 1 1 d . . . . .
H35 H 0.3930 0.6318 -0.0869 0.042 Uiso 1 1 calc R U . . .
C36 C 0.42804(19) 0.6110(7) -0.1540(4) 0.0359(17) Uani 1 1 d . . . . .
H36 H 0.4373 0.6885 -0.1461 0.043 Uiso 1 1 calc R U . . .
C37 C 0.44055(19) 0.5323(8) -0.2015(4) 0.0385(18) Uani 1 1 d . . . . .
H37 H 0.4584 0.5550 -0.2257 0.046 Uiso 1 1 calc R U . . .
C38 C 0.42648(19) 0.4210(8) -0.2128(4) 0.0354(17) Uani 1 1 d . . . . .
H38 H 0.4343 0.3672 -0.2462 0.042 Uiso 1 1 calc R U . . .
C39 C 0.40109(18) 0.3866(7) -0.1761(4) 0.0314(15) Uani 1 1 d . . . . .
H39 H 0.3918 0.3093 -0.1850 0.038 Uiso 1 1 calc R U . . .
C40 C 0.36059(17) 0.1243(7) -0.0745(4) 0.0292(15) Uani 1 1 d . . . . .
H40A H 0.3798 0.1316 -0.1006 0.035 Uiso 1 1 calc R U . . .
H40B H 0.3652 0.0530 -0.0415 0.035 Uiso 1 1 calc R U . . .
C41 C 0.33079(16) 0.0942(6) -0.1357(4) 0.0236(13) Uani 1 1 d . . . . .
C42 C 0.3079(2) 0.0050(7) -0.1267(4) 0.0351(17) Uani 1 1 d . . . . .
H42 H 0.3117 -0.0386 -0.0800 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2799(2) -0.0214(8) -0.1837(5) 0.0407(18) Uani 1 1 d . . . . .
H43 H 0.2647 -0.0814 -0.1746 0.049 Uiso 1 1 calc R U . . .
C44 C 0.27354(18) 0.0363(7) -0.2525(4) 0.0342(16) Uani 1 1 d . . . . .
H44 H 0.2544 0.0168 -0.2915 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2958(2) 0.1243(8) -0.2635(4) 0.0371(17) Uani 1 1 d . . . . .
H45 H 0.2920 0.1660 -0.3110 0.045 Uiso 1 1 calc R U . . .
C46 C 0.32375(18) 0.1525(7) -0.2064(4) 0.0301(15) Uani 1 1 d . . . . .
H46 H 0.3386 0.2136 -0.2157 0.036 Uiso 1 1 calc R U . . .
Zr1 Zr 0.36544(2) 0.28421(5) 0.00955(3) 0.02206(15) Uani 1 1 d . . . . .
C1A C 0.08993(18) 0.2988(6) 0.2210(4) 0.0306(15) Uani 1 1 d . . . . .
H1A H 0.0989 0.3278 0.2712 0.037 Uiso 1 1 calc R U . . .
C2A C 0.07754(16) 0.3667(6) 0.1572(4) 0.0242(13) Uani 1 1 d . . . . .
C3A C 0.06718(16) 0.2929(7) 0.0920(4) 0.0271(14) Uani 1 1 d . . . . .
C4A C 0.0664(2) 0.0594(8) 0.0805(5) 0.042(2) Uani 1 1 d . . . . .
C5A C 0.0750(2) -0.0413(7) 0.1223(7) 0.054(3) Uani 1 1 d . . . . .
C6A C 0.0881(2) -0.0369(7) 0.2040(7) 0.052(3) Uani 1 1 d . . . . .
C7A C 0.09276(18) 0.0670(7) 0.2421(5) 0.0374(18) Uani 1 1 d . . . . .
C8A C 0.08687(17) 0.1733(6) 0.1979(4) 0.0281(14) Uani 1 1 d . . . . .
C9A C 0.07323(16) 0.1713(6) 0.1177(4) 0.0268(14) Uani 1 1 d . . . . .
C10A C 0.0731(2) 0.4971(7) 0.1587(5) 0.0350(16) Uani 1 1 d . . . . .
H10D H 0.0506 0.5156 0.1678 0.052 Uiso 1 1 calc R U . . .
H10E H 0.0754 0.5307 0.1092 0.052 Uiso 1 1 calc R U . . .
H10F H 0.0904 0.5312 0.1999 0.052 Uiso 1 1 calc R U . . .
C11A C 0.04445(18) 0.3385(8) 0.0195(4) 0.0366(17) Uani 1 1 d . . . . .
H11C H 0.0475 0.2900 -0.0250 0.044 Uiso 1 1 calc R U . . .
H11D H 0.0504 0.4214 0.0102 0.044 Uiso 1 1 calc R U . . .
C12A C 0.0507(3) 0.0574(11) -0.0049(6) 0.064(3) Uani 1 1 d . . . . .
H12D H 0.0677 0.0808 -0.0339 0.097 Uiso 1 1 calc R U . . .
H12E H 0.0316 0.1129 -0.0158 0.097 Uiso 1 1 calc R U . . .
H12F H 0.0427 -0.0227 -0.0200 0.097 Uiso 1 1 calc R U . . .
C13A C 0.0715(4) -0.1631(9) 0.0818(10) 0.093(5) Uani 1 1 d . . . . .
H13D H 0.0493 -0.1970 0.0829 0.139 Uiso 1 1 calc R U . . .
H13E H 0.0894 -0.2162 0.1086 0.139 Uiso 1 1 calc R U . . .
H13F H 0.0737 -0.1533 0.0284 0.139 Uiso 1 1 calc R U . . .
C14A C 0.0952(3) -0.1555(10) 0.2456(11) 0.107(6) Uani 1 1 d . . . . .
H14D H 0.1037 -0.2120 0.2125 0.161 Uiso 1 1 calc R U . . .
H14E H 0.0743 -0.1862 0.2578 0.161 Uiso 1 1 calc R U . . .
H14F H 0.1122 -0.1444 0.2933 0.161 Uiso 1 1 calc R U . . .
C15A C 0.0994(2) 0.0739(10) 0.3293(5) 0.055(3) Uani 1 1 d . . . . .
H15D H 0.0833 0.0227 0.3482 0.083 Uiso 1 1 calc R U . . .
H15E H 0.0965 0.1559 0.3450 0.083 Uiso 1 1 calc R U . . .
H15F H 0.1225 0.0478 0.3510 0.083 Uiso 1 1 calc R U . . .
C16A C 0.0071(2) 0.3318(11) 0.0279(6) 0.055(3) Uani 1 1 d . . . . .
H16D H 0.0016 0.2500 0.0392 0.083 Uiso 1 1 calc R U . . .
H16E H -0.0078 0.3575 -0.0201 0.083 Uiso 1 1 calc R U . . .
H16F H 0.0039 0.3836 0.0700 0.083 Uiso 1 1 calc R U . . .
C17A C 0.19671(17) 0.2300(6) 0.1890(4) 0.0283(14) Uani 1 1 d . . . . .
H17A H 0.2051 0.1752 0.1571 0.034 Uiso 1 1 calc R U . . .
C18A C 0.18120(18) 0.2012(7) 0.2502(5) 0.0342(17) Uani 1 1 d . . . . .
C19A C 0.17004(18) 0.3060(7) 0.2808(4) 0.0320(15) Uani 1 1 d . . . . .
C20A C 0.17782(17) 0.5296(7) 0.2458(4) 0.0288(14) Uani 1 1 d . . . . .
C21A C 0.19523(19) 0.5999(7) 0.2036(4) 0.0335(16) Uani 1 1 d . . . . .
C22A C 0.21427(18) 0.5492(7) 0.1520(4) 0.0310(16) Uani 1 1 d . . . . .
C23A C 0.21451(17) 0.4290(7) 0.1392(4) 0.0311(16) Uani 1 1 d . . . . .
C24A C 0.19760(16) 0.3551(6) 0.1831(4) 0.0247(13) Uani 1 1 d . . . . .
C25A C 0.18012(16) 0.4034(6) 0.2380(4) 0.0253(14) Uani 1 1 d . . . . .
C26A C 0.1804(2) 0.0749(9) 0.2795(6) 0.054(3) Uani 1 1 d . . . . .
H26D H 0.1619 0.0314 0.2465 0.082 Uiso 1 1 calc R U . . .
H26E H 0.1768 0.0762 0.3322 0.082 Uiso 1 1 calc R U . . .
H26F H 0.2019 0.0357 0.2786 0.082 Uiso 1 1 calc R U . . .
C27A C 0.1588(2) 0.3098(9) 0.3561(4) 0.044(2) Uani 1 1 d . . . . .
H27C H 0.1492 0.2320 0.3655 0.053 Uiso 1 1 calc R U . . .
H27D H 0.1407 0.3700 0.3530 0.053 Uiso 1 1 calc R U . . .
C28A C 0.1580(2) 0.5805(9) 0.3012(5) 0.049(2) Uani 1 1 d . . . . .
H28D H 0.1710 0.5715 0.3540 0.073 Uiso 1 1 calc R U . . .
H28E H 0.1364 0.5382 0.2957 0.073 Uiso 1 1 calc R U . . .
H28F H 0.1536 0.6647 0.2900 0.073 Uiso 1 1 calc R U . . .
C29A C 0.1949(3) 0.7325(8) 0.2132(7) 0.061(3) Uani 1 1 d . . . . .
H29D H 0.1814 0.7685 0.1665 0.092 Uiso 1 1 calc R U . . .
H29E H 0.2181 0.7629 0.2220 0.092 Uiso 1 1 calc R U . . .
H29F H 0.1849 0.7524 0.2572 0.092 Uiso 1 1 calc R U . . .
C30A C 0.2346(3) 0.6304(10) 0.1119(5) 0.059(3) Uani 1 1 d . . . . .
H30D H 0.2535 0.6640 0.1496 0.088 Uiso 1 1 calc R U . . .
H30E H 0.2200 0.6945 0.0865 0.088 Uiso 1 1 calc R U . . .
H30F H 0.2434 0.5854 0.0733 0.088 Uiso 1 1 calc R U . . .
C31A C 0.2325(2) 0.3732(10) 0.0813(5) 0.049(2) Uani 1 1 d . . . . .
H31D H 0.2234 0.4063 0.0302 0.074 Uiso 1 1 calc R U . . .
H31E H 0.2288 0.2874 0.0802 0.074 Uiso 1 1 calc R U . . .
H31F H 0.2568 0.3899 0.0962 0.074 Uiso 1 1 calc R U . . .
C32A C 0.1876(2) 0.3396(13) 0.4233(5) 0.067(3) Uani 1 1 d . . . . .
H32D H 0.2047 0.2766 0.4296 0.101 Uiso 1 1 calc R U . . .
H32E H 0.1789 0.3465 0.4704 0.101 Uiso 1 1 calc R U . . .
H32F H 0.1980 0.4148 0.4132 0.101 Uiso 1 1 calc R U . . .
C33A C 0.13922(18) 0.1213(6) 0.0627(4) 0.0290(14) Uani 1 1 d . . . . .
H33C H 0.1337 0.0495 0.0895 0.035 Uiso 1 1 calc R U . . .
H33D H 0.1205 0.1315 0.0173 0.035 Uiso 1 1 calc R U . . .
C34A C 0.16969(18) 0.0896(6) 0.0315(4) 0.0269(14) Uani 1 1 d . . . . .
C35A C 0.17694(18) 0.1500(7) -0.0325(4) 0.0302(15) Uani 1 1 d . . . . .
H35A H 0.1622 0.2102 -0.0573 0.036 Uiso 1 1 calc R U . . .
C36A C 0.2061(2) 0.1205(7) -0.0594(5) 0.0373(17) Uani 1 1 d . . . . .
H36A H 0.2113 0.1632 -0.1014 0.045 Uiso 1 1 calc R U . . .
C37A C 0.22724(19) 0.0316(8) -0.0264(5) 0.042(2) Uani 1 1 d . . . . .
H37A H 0.2467 0.0115 -0.0458 0.050 Uiso 1 1 calc R U . . .
C38A C 0.2199(2) -0.0270(8) 0.0343(5) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.2348 -0.0879 0.0578 0.054 Uiso 1 1 calc R U . . .
C39A C 0.1915(2) -0.0016(7) 0.0634(5) 0.0364(17) Uani 1 1 d . . . . .
H39A H 0.1868 -0.0463 0.1052 0.044 Uiso 1 1 calc R U . . .
C40A C 0.13924(16) 0.4189(6) 0.0531(4) 0.0256(13) Uani 1 1 d . . . . .
H40C H 0.1469 0.4915 0.0830 0.031 Uiso 1 1 calc R U . . .
H40D H 0.1585 0.3931 0.0309 0.031 Uiso 1 1 calc R U . . .
C41A C 0.11289(17) 0.4601(6) -0.0140(4) 0.0278(14) Uani 1 1 d . . . . .
C42A C 0.10064(18) 0.3846(7) -0.0771(4) 0.0304(15) Uani 1 1 d . . . . .
H42A H 0.1098 0.3073 -0.0782 0.037 Uiso 1 1 calc R U . . .
C43A C 0.07535(19) 0.4224(8) -0.1374(4) 0.0343(16) Uani 1 1 d . . . . .
H43A H 0.0674 0.3705 -0.1793 0.041 Uiso 1 1 calc R U . . .
C44A C 0.06144(19) 0.5350(8) -0.1377(4) 0.0352(17) Uani 1 1 d . . . . .
H44A H 0.0436 0.5593 -0.1786 0.042 Uiso 1 1 calc R U . . .
C45A C 0.0738(2) 0.6102(7) -0.0783(5) 0.0367(17) Uani 1 1 d . . . . .
H45A H 0.0647 0.6877 -0.0784 0.044 Uiso 1 1 calc R U . . .
C46A C 0.09984(19) 0.5742(7) -0.0171(4) 0.0316(15) Uani 1 1 d . . . . .
H46A H 0.1086 0.6287 0.0227 0.038 Uiso 1 1 calc R U . . .
Zr1A Zr 0.13461(2) 0.27765(5) 0.14334(3) 0.02091(15) 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 C8 1.409(10) . ?
C1 C2 1.432(9) . ?
C1 Zr1 2.460(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(9) . ?
C2 C10 1.508(10) . ?
C2 Zr1 2.576(6) . ?
C3 C9 1.423(10) . ?
C3 C11 1.518(9) . ?
C3 Zr1 2.687(6) . ?
C4 C5 1.378(15) . ?
C4 C9 1.435(10) . ?
C4 C12 1.522(14) . ?
C5 C6 1.439(17) . ?
C5 C13 1.524(13) . ?
C6 C7 1.350(14) . ?
C6 C14 1.526(14) . ?
C7 C8 1.407(11) . ?
C7 C15 1.510(13) . ?
C8 C9 1.443(10) . ?
C8 Zr1 2.616(7) . ?
C9 Zr1 2.714(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.540(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C24 1.409(11) . ?
C17 C18 1.420(11) . ?
C17 Zr1 2.524(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(12) . ?
C18 C26 1.499(12) . ?
C18 Zr1 2.525(7) . ?
C19 C25 1.456(10) . ?
C19 C27 1.548(10) . ?
C19 Zr1 2.529(7) . ?
C20 C21 1.354(13) . ?
C20 C25 1.427(11) . ?
C20 C28 1.513(12) . ?
C21 C22 1.449(14) . ?
C21 C29 1.537(13) . ?
C22 C23 1.373(13) . ?
C22 C30 1.515(13) . ?
C23 C24 1.426(10) . ?
C23 C31 1.497(11) . ?
C24 C25 1.431(9) . ?
C24 Zr1 2.656(7) . ?
C25 Zr1 2.620(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.522(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
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 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.499(9) . ?
C33 Zr1 2.308(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.381(11) . ?
C34 C35 1.399(11) . ?
C35 C36 1.403(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.483(9) . ?
C40 Zr1 2.326(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.395(10) . ?
C41 C42 1.399(10) . ?
C42 C43 1.382(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C1A C2A 1.373(10) . ?
C1A C8A 1.474(10) . ?
C1A Zr1A 2.507(7) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.418(10) . ?
C2A C10A 1.484(10) . ?
C2A Zr1A 2.576(6) . ?
C3A C9A 1.452(10) . ?
C3A C11A 1.508(9) . ?
C3A Zr1A 2.690(6) . ?
C4A C5A 1.364(14) . ?
C4A C9A 1.426(10) . ?
C4A C12A 1.517(14) . ?
C5A C6A 1.440(16) . ?
C5A C13A 1.544(13) . ?
C6A C7A 1.348(13) . ?
C6A C14A 1.528(13) . ?
C7A C8A 1.426(10) . ?
C7A C15A 1.521(13) . ?
C8A C9A 1.417(10) . ?
C8A Zr1A 2.617(7) . ?
C9A Zr1A 2.707(6) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C16A 1.551(11) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
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 H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.405(11) . ?
C17A C24A 1.418(10) . ?
C17A Zr1A 2.527(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.416(11) . ?
C18A C26A 1.521(11) . ?
C18A Zr1A 2.528(7) . ?
C19A C25A 1.446(10) . ?
C19A C27A 1.504(10) . ?
C19A Zr1A 2.581(7) . ?
C20A C21A 1.384(11) . ?
C20A C25A 1.436(10) . ?
C20A C28A 1.511(11) . ?
C21A C22A 1.436(11) . ?
C21A C29A 1.508(11) . ?
C22A C23A 1.377(11) . ?
C22A C30A 1.508(10) . ?
C23A C24A 1.415(10) . ?
C23A C31A 1.517(11) . ?
C24A C25A 1.428(9) . ?
C24A Zr1A 2.643(6) . ?
C25A Zr1A 2.632(6) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C32A 1.520(11) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C34A 1.498(9) . ?
C33A Zr1A 2.307(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.395(10) . ?
C34A C35A 1.411(10) . ?
C35A C36A 1.402(10) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.367(12) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.353(13) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.387(11) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.495(9) . ?
C40A Zr1A 2.299(7) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C46A 1.388(10) . ?
C41A C42A 1.414(10) . ?
C42A C43A 1.383(10) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.389(12) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.365(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.406(11) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?

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
C8 C1 C2 109.4(6) . . ?
C8 C1 Zr1 80.1(4) . . ?
C2 C1 Zr1 78.0(3) . . ?
C8 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
Zr1 C1 H1 109.2 . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 C10 126.5(7) . . ?
C1 C2 C10 126.5(6) . . ?
C3 C2 Zr1 78.8(4) . . ?
C1 C2 Zr1 69.1(3) . . ?
C10 C2 Zr1 119.4(5) . . ?
C2 C3 C9 109.0(6) . . ?
C2 C3 C11 120.9(7) . . ?
C9 C3 C11 127.8(7) . . ?
C2 C3 Zr1 70.2(4) . . ?
C9 C3 Zr1 75.8(4) . . ?
C11 C3 Zr1 133.7(5) . . ?
C5 C4 C9 118.5(9) . . ?
C5 C4 C12 123.3(9) . . ?
C9 C4 C12 118.2(9) . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 C13 119.5(12) . . ?
C6 C5 C13 119.0(11) . . ?
C7 C6 C5 121.2(9) . . ?
C7 C6 C14 120.8(11) . . ?
C5 C6 C14 118.0(10) . . ?
C6 C7 C8 118.5(9) . . ?
C6 C7 C15 120.8(8) . . ?
C8 C7 C15 119.9(8) . . ?
C7 C8 C1 130.9(7) . . ?
C7 C8 C9 122.1(7) . . ?
C1 C8 C9 106.9(6) . . ?
C7 C8 Zr1 123.1(5) . . ?
C1 C8 Zr1 67.9(4) . . ?
C9 C8 Zr1 78.1(4) . . ?
C3 C9 C4 134.5(7) . . ?
C3 C9 C8 107.7(6) . . ?
C4 C9 C8 117.8(7) . . ?
C3 C9 Zr1 73.7(4) . . ?
C4 C9 Zr1 123.3(5) . . ?
C8 C9 Zr1 70.6(4) . . ?
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 C16 108.9(6) . . ?
C3 C11 H11A 109.9 . . ?
C16 C11 H11A 109.9 . . ?
C3 C11 H11B 109.9 . . ?
C16 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C17 C18 108.6(7) . . ?
C24 C17 Zr1 79.5(4) . . ?
C18 C17 Zr1 73.7(4) . . ?
C24 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Zr1 C17 H17 113.4 . . ?
C19 C18 C17 108.5(7) . . ?
C19 C18 C26 129.3(8) . . ?
C17 C18 C26 122.1(8) . . ?
C19 C18 Zr1 74.6(4) . . ?
C17 C18 Zr1 73.6(4) . . ?
C26 C18 Zr1 120.5(6) . . ?
C18 C19 C25 109.2(6) . . ?
C18 C19 C27 124.2(8) . . ?
C25 C19 C27 123.3(8) . . ?
C18 C19 Zr1 74.2(4) . . ?
C25 C19 Zr1 77.0(4) . . ?
C27 C19 Zr1 131.9(5) . . ?
C21 C20 C25 118.5(8) . . ?
C21 C20 C28 121.1(8) . . ?
C25 C20 C28 120.5(8) . . ?
C20 C21 C22 122.3(8) . . ?
C20 C21 C29 119.6(9) . . ?
C22 C21 C29 118.1(9) . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 C30 121.6(10) . . ?
C21 C22 C30 117.5(9) . . ?
C22 C23 C24 117.5(7) . . ?
C22 C23 C31 125.7(8) . . ?
C24 C23 C31 116.8(8) . . ?
C17 C24 C23 130.8(7) . . ?
C17 C24 C25 107.5(6) . . ?
C23 C24 C25 121.5(7) . . ?
C17 C24 Zr1 69.1(4) . . ?
C23 C24 Zr1 127.8(5) . . ?
C25 C24 Zr1 72.9(4) . . ?
C20 C25 C24 119.3(7) . . ?
C20 C25 C19 134.6(7) . . ?
C24 C25 C19 105.9(7) . . ?
C20 C25 Zr1 123.4(5) . . ?
C24 C25 Zr1 75.6(4) . . ?
C19 C25 Zr1 70.2(4) . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C19 112.3(7) . . ?
C32 C27 H27A 109.1 . . ?
C19 C27 H27A 109.1 . . ?
C32 C27 H27B 109.1 . . ?
C19 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Zr1 127.4(5) . . ?
C34 C33 H33A 105.5 . . ?
Zr1 C33 H33A 105.5 . . ?
C34 C33 H33B 105.5 . . ?
Zr1 C33 H33B 105.5 . . ?
H33A C33 H33B 106.0 . . ?
C39 C34 C35 117.8(7) . . ?
C39 C34 C33 122.4(7) . . ?
C35 C34 C33 119.7(7) . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 118.6(7) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 120.9(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 121.8(7) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 Zr1 126.6(5) . . ?
C41 C40 H40A 105.7 . . ?
Zr1 C40 H40A 105.7 . . ?
C41 C40 H40B 105.7 . . ?
Zr1 C40 H40B 105.7 . . ?
H40A C40 H40B 106.1 . . ?
C46 C41 C42 115.4(6) . . ?
C46 C41 C40 122.2(6) . . ?
C42 C41 C40 122.3(6) . . ?
C43 C42 C41 122.0(7) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 121.7(8) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 117.8(7) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C46 120.9(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 122.1(7) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
C33 Zr1 C40 94.5(3) . . ?
C33 Zr1 C1 121.5(2) . . ?
C40 Zr1 C1 124.0(2) . . ?
C33 Zr1 C17 96.8(2) . . ?
C40 Zr1 C17 80.8(2) . . ?
C1 Zr1 C17 128.5(2) . . ?
C33 Zr1 C18 126.4(2) . . ?
C40 Zr1 C18 92.4(3) . . ?
C1 Zr1 C18 96.9(2) . . ?
C17 Zr1 C18 32.7(3) . . ?
C33 Zr1 C19 118.9(2) . . ?
C40 Zr1 C19 123.5(3) . . ?
C1 Zr1 C19 77.5(2) . . ?
C17 Zr1 C19 53.0(2) . . ?
C18 Zr1 C19 31.2(3) . . ?
C33 Zr1 C2 90.3(2) . . ?
C40 Zr1 C2 123.4(2) . . ?
C1 Zr1 C2 32.9(2) . . ?
C17 Zr1 C2 154.2(2) . . ?
C18 Zr1 C2 127.9(2) . . ?
C19 Zr1 C2 102.0(2) . . ?
C33 Zr1 C8 139.0(2) . . ?
C40 Zr1 C8 92.5(2) . . ?
C1 Zr1 C8 32.0(2) . . ?
C17 Zr1 C8 124.3(2) . . ?
C18 Zr1 C8 93.6(2) . . ?
C19 Zr1 C8 89.7(2) . . ?
C2 Zr1 C8 53.0(2) . . ?
C33 Zr1 C25 86.1(2) . . ?
C40 Zr1 C25 133.2(2) . . ?
C1 Zr1 C25 93.8(2) . . ?
C17 Zr1 C25 52.8(2) . . ?
C18 Zr1 C25 52.9(2) . . ?
C19 Zr1 C25 32.8(2) . . ?
C2 Zr1 C25 103.3(2) . . ?
C8 Zr1 C25 117.1(2) . . ?
C33 Zr1 C24 74.3(2) . . ?
C40 Zr1 C24 104.1(2) . . ?
C1 Zr1 C24 125.0(2) . . ?
C17 Zr1 C24 31.4(2) . . ?
C18 Zr1 C24 52.6(2) . . ?
C19 Zr1 C24 52.7(2) . . ?
C2 Zr1 C24 131.2(2) . . ?
C8 Zr1 C24 142.1(2) . . ?
C25 Zr1 C24 31.5(2) . . ?
C33 Zr1 C3 87.5(2) . . ?
C40 Zr1 C3 92.9(2) . . ?
C1 Zr1 C3 52.4(2) . . ?
C17 Zr1 C3 172.6(2) . . ?
C18 Zr1 C3 145.1(2) . . ?
C19 Zr1 C3 129.6(2) . . ?
C2 Zr1 C3 31.0(2) . . ?
C8 Zr1 C3 51.7(2) . . ?
C25 Zr1 C3 133.8(2) . . ?
C24 Zr1 C3 155.8(2) . . ?
C33 Zr1 C9 113.4(2) . . ?
C40 Zr1 C9 75.4(2) . . ?
C1 Zr1 C9 52.3(2) . . ?
C17 Zr1 C9 142.6(2) . . ?
C18 Zr1 C9 119.8(2) . . ?
C19 Zr1 C9 121.0(2) . . ?
C2 Zr1 C9 51.6(2) . . ?
C8 Zr1 C9 31.3(2) . . ?
C25 Zr1 C9 145.9(2) . . ?
C24 Zr1 C9 172.4(2) . . ?
C3 Zr1 C9 30.5(2) . . ?
C2A C1A C8A 108.2(7) . . ?
C2A C1A Zr1A 77.1(4) . . ?
C8A C1A Zr1A 77.4(4) . . ?
C2A C1A H1A 125.9 . . ?
C8A C1A H1A 125.9 . . ?
Zr1A C1A H1A 112.1 . . ?
C1A C2A C3A 109.9(6) . . ?
C1A C2A C10A 124.3(7) . . ?
C3A C2A C10A 125.6(7) . . ?
C1A C2A Zr1A 71.6(4) . . ?
C3A C2A Zr1A 78.9(4) . . ?
C10A C2A Zr1A 120.2(5) . . ?
C2A C3A C9A 107.3(6) . . ?
C2A C3A C11A 121.4(7) . . ?
C9A C3A C11A 128.6(7) . . ?
C2A C3A Zr1A 70.0(4) . . ?
C9A C3A Zr1A 75.0(4) . . ?
C11A C3A Zr1A 134.6(5) . . ?
C5A C4A C9A 118.8(8) . . ?
C5A C4A C12A 122.6(9) . . ?
C9A C4A C12A 118.6(9) . . ?
C4A C5A C6A 121.3(8) . . ?
C4A C5A C13A 120.1(11) . . ?
C6A C5A C13A 118.6(10) . . ?
C7A C6A C5A 121.3(8) . . ?
C7A C6A C14A 121.8(12) . . ?
C5A C6A C14A 116.8(10) . . ?
C6A C7A C8A 117.8(8) . . ?
C6A C7A C15A 122.2(8) . . ?
C8A C7A C15A 119.5(8) . . ?
C9A C8A C7A 121.7(7) . . ?
C9A C8A C1A 106.7(6) . . ?
C7A C8A C1A 131.4(7) . . ?
C9A C8A Zr1A 78.1(4) . . ?
C7A C8A Zr1A 122.2(5) . . ?
C1A C8A Zr1A 69.2(4) . . ?
C8A C9A C4A 118.6(7) . . ?
C8A C9A C3A 107.8(6) . . ?
C4A C9A C3A 133.4(7) . . ?
C8A C9A Zr1A 71.1(4) . . ?
C4A C9A Zr1A 123.5(5) . . ?
C3A C9A Zr1A 73.8(4) . . ?
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 C16A 109.2(6) . . ?
C3A C11A H11C 109.8 . . ?
C16A C11A H11C 109.8 . . ?
C3A C11A H11D 109.8 . . ?
C16A C11A H11D 109.8 . . ?
H11C C11A H11D 108.3 . . ?
C4A C12A H12D 109.5 . . ?
C4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C5A C13A H13D 109.5 . . ?
C5A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C5A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C6A C14A H14D 109.5 . . ?
C6A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C6A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C15A H15D 109.5 . . ?
C7A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C7A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18A C17A C24A 108.0(6) . . ?
C18A C17A Zr1A 73.9(4) . . ?
C24A C17A Zr1A 78.6(4) . . ?
C18A C17A H17A 126.0 . . ?
C24A C17A H17A 126.0 . . ?
Zr1A C17A H17A 113.8 . . ?
C17A C18A C19A 109.7(7) . . ?
C17A C18A C26A 121.9(8) . . ?
C19A C18A C26A 128.2(8) . . ?
C17A C18A Zr1A 73.8(4) . . ?
C19A C18A Zr1A 75.9(4) . . ?
C26A C18A Zr1A 120.8(5) . . ?
C18A C19A C25A 106.5(6) . . ?
C18A C19A C27A 123.3(8) . . ?
C25A C19A C27A 128.3(7) . . ?
C18A C19A Zr1A 71.9(4) . . ?
C25A C19A Zr1A 75.9(4) . . ?
C27A C19A Zr1A 129.6(5) . . ?
C21A C20A C25A 117.7(7) . . ?
C21A C20A C28A 122.5(7) . . ?
C25A C20A C28A 119.7(7) . . ?
C20A C21A C22A 121.4(7) . . ?
C20A C21A C29A 119.4(8) . . ?
C22A C21A C29A 119.2(8) . . ?
C23A C22A C21A 121.5(7) . . ?
C23A C22A C30A 119.8(8) . . ?
C21A C22A C30A 118.7(8) . . ?
C22A C23A C24A 117.9(7) . . ?
C22A C23A C31A 122.9(7) . . ?
C24A C23A C31A 119.2(7) . . ?
C23A C24A C17A 130.6(7) . . ?
C23A C24A C25A 121.3(7) . . ?
C17A C24A C25A 107.9(6) . . ?
C23A C24A Zr1A 126.7(4) . . ?
C17A C24A Zr1A 69.6(4) . . ?
C25A C24A Zr1A 73.9(4) . . ?
C24A C25A C20A 119.8(6) . . ?
C24A C25A C19A 107.8(6) . . ?
C20A C25A C19A 132.2(7) . . ?
C24A C25A Zr1A 74.7(4) . . ?
C20A C25A Zr1A 123.1(4) . . ?
C19A C25A Zr1A 71.9(4) . . ?
C18A C26A H26D 109.5 . . ?
C18A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C18A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C19A C27A C32A 112.4(7) . . ?
C19A C27A H27C 109.1 . . ?
C32A C27A H27C 109.1 . . ?
C19A C27A H27D 109.1 . . ?
C32A C27A H27D 109.1 . . ?
H27C C27A H27D 107.9 . . ?
C20A C28A H28D 109.5 . . ?
C20A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C20A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C21A C29A H29D 109.5 . . ?
C21A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C21A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C22A C30A H30D 109.5 . . ?
C22A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C22A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C23A C31A H31D 109.5 . . ?
C23A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C23A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C27A C32A H32D 109.5 . . ?
C27A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C27A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34A C33A Zr1A 126.5(5) . . ?
C34A C33A H33C 105.7 . . ?
Zr1A C33A H33C 105.7 . . ?
C34A C33A H33D 105.7 . . ?
Zr1A C33A H33D 105.7 . . ?
H33C C33A H33D 106.1 . . ?
C39A C34A C35A 117.7(7) . . ?
C39A C34A C33A 121.5(7) . . ?
C35A C34A C33A 120.8(7) . . ?
C36A C35A C34A 119.6(7) . . ?
C36A C35A H35A 120.2 . . ?
C34A C35A H35A 120.2 . . ?
C37A C36A C35A 121.5(7) . . ?
C37A C36A H36A 119.2 . . ?
C35A C36A H36A 119.2 . . ?
C38A C37A C36A 118.6(7) . . ?
C38A C37A H37A 120.7 . . ?
C36A C37A H37A 120.7 . . ?
C37A C38A C39A 122.5(8) . . ?
C37A C38A H38A 118.8 . . ?
C39A C38A H38A 118.8 . . ?
C38A C39A C34A 120.1(7) . . ?
C38A C39A H39A 119.9 . . ?
C34A C39A H39A 119.9 . . ?
C41A C40A Zr1A 128.6(5) . . ?
C41A C40A H40C 105.1 . . ?
Zr1A C40A H40C 105.1 . . ?
C41A C40A H40D 105.1 . . ?
Zr1A C40A H40D 105.1 . . ?
H40C C40A H40D 105.9 . . ?
C46A C41A C42A 117.5(7) . . ?
C46A C41A C40A 121.4(7) . . ?
C42A C41A C40A 121.2(7) . . ?
C43A C42A C41A 120.5(7) . . ?
C43A C42A H42A 119.8 . . ?
C41A C42A H42A 119.8 . . ?
C42A C43A C44A 121.2(7) . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A H43A 119.4 . . ?
C45A C44A C43A 119.0(7) . . ?
C45A C44A H44A 120.5 . . ?
C43A C44A H44A 120.5 . . ?
C44A C45A C46A 120.8(7) . . ?
C44A C45A H45A 119.6 . . ?
C46A C45A H45A 119.6 . . ?
C41A C46A C45A 121.0(7) . . ?
C41A C46A H46A 119.5 . . ?
C45A C46A H46A 119.5 . . ?
C40A Zr1A C33A 93.8(3) . . ?
C40A Zr1A C1A 119.6(2) . . ?
C33A Zr1A C1A 125.3(2) . . ?
C40A Zr1A C17A 98.6(2) . . ?
C33A Zr1A C17A 80.3(2) . . ?
C1A Zr1A C17A 128.7(2) . . ?
C40A Zr1A C18A 127.2(2) . . ?
C33A Zr1A C18A 93.5(3) . . ?
C1A Zr1A C18A 97.3(2) . . ?
C17A Zr1A C18A 32.3(2) . . ?
C40A Zr1A C2A 90.2(2) . . ?
C33A Zr1A C2A 123.4(2) . . ?
C1A Zr1A C2A 31.3(2) . . ?
C17A Zr1A C2A 154.3(2) . . ?
C18A Zr1A C2A 126.9(2) . . ?
C40A Zr1A C19A 117.8(2) . . ?
C33A Zr1A C19A 125.7(3) . . ?
C1A Zr1A C19A 77.6(2) . . ?
C17A Zr1A C19A 53.7(2) . . ?
C18A Zr1A C19A 32.2(3) . . ?
C2A Zr1A C19A 100.9(2) . . ?
C40A Zr1A C8A 138.3(2) . . ?
C33A Zr1A C8A 92.8(2) . . ?
C1A Zr1A C8A 33.3(2) . . ?
C17A Zr1A C8A 123.0(2) . . ?
C18A Zr1A C8A 93.3(2) . . ?
C2A Zr1A C8A 52.7(2) . . ?
C19A Zr1A C8A 90.5(2) . . ?
C40A Zr1A C25A 85.6(2) . . ?
C33A Zr1A C25A 132.3(2) . . ?
C1A Zr1A C25A 94.8(2) . . ?
C17A Zr1A C25A 52.9(2) . . ?
C18A Zr1A C25A 52.7(2) . . ?
C2A Zr1A C25A 104.3(2) . . ?
C19A Zr1A C25A 32.2(2) . . ?
C8A Zr1A C25A 118.4(2) . . ?
C40A Zr1A C24A 75.0(2) . . ?
C33A Zr1A C24A 102.7(2) . . ?
C1A Zr1A C24A 125.9(2) . . ?
C17A Zr1A C24A 31.7(2) . . ?
C18A Zr1A C24A 52.4(2) . . ?
C2A Zr1A C24A 132.6(2) . . ?
C19A Zr1A C24A 52.8(2) . . ?
C8A Zr1A C24A 142.5(2) . . ?
C25A Zr1A C24A 31.4(2) . . ?
C40A Zr1A C3A 86.8(2) . . ?
C33A Zr1A C3A 92.7(2) . . ?
C1A Zr1A C3A 52.0(2) . . ?
C17A Zr1A C3A 171.3(2) . . ?
C18A Zr1A C3A 144.8(2) . . ?
C2A Zr1A C3A 31.1(2) . . ?
C19A Zr1A C3A 129.3(2) . . ?
C8A Zr1A C3A 51.8(2) . . ?
C25A Zr1A C3A 134.7(2) . . ?
C24A Zr1A C3A 156.8(2) . . ?
C40A Zr1A C9A 113.4(2) . . ?
C33A Zr1A C9A 75.4(2) . . ?
C1A Zr1A C9A 52.7(2) . . ?
C17A Zr1A C9A 140.6(2) . . ?
C18A Zr1A C9A 119.0(2) . . ?
C2A Zr1A C9A 51.8(2) . . ?
C19A Zr1A C9A 121.3(2) . . ?
C8A Zr1A C9A 30.8(2) . . ?
C25A Zr1A C9A 147.0(2) . . ?
C24A Zr1A C9A 171.3(2) . . ?
C3A Zr1A C9A 31.2(2) . . ?

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 4.3(7) . . . . ?
Zr1 C1 C2 C3 -70.5(5) . . . . ?
C8 C1 C2 C10 -173.4(7) . . . . ?
Zr1 C1 C2 C10 111.7(7) . . . . ?
C8 C1 C2 Zr1 74.9(5) . . . . ?
C1 C2 C3 C9 -2.6(7) . . . . ?
C10 C2 C3 C9 175.1(7) . . . . ?
Zr1 C2 C3 C9 -66.5(5) . . . . ?
C1 C2 C3 C11 -166.3(6) . . . . ?
C10 C2 C3 C11 11.4(11) . . . . ?
Zr1 C2 C3 C11 129.8(6) . . . . ?
C1 C2 C3 Zr1 63.9(4) . . . . ?
C10 C2 C3 Zr1 -118.4(7) . . . . ?
C9 C4 C5 C6 -6.9(12) . . . . ?
C12 C4 C5 C6 175.3(8) . . . . ?
C9 C4 C5 C13 173.6(8) . . . . ?
C12 C4 C5 C13 -4.2(13) . . . . ?
C4 C5 C6 C7 5.4(13) . . . . ?
C13 C5 C6 C7 -175.1(9) . . . . ?
C4 C5 C6 C14 -174.5(9) . . . . ?
C13 C5 C6 C14 5.0(13) . . . . ?
C5 C6 C7 C8 0.8(12) . . . . ?
C14 C6 C7 C8 -179.3(8) . . . . ?
C5 C6 C7 C15 -168.7(8) . . . . ?
C14 C6 C7 C15 11.2(13) . . . . ?
C6 C7 C8 C1 179.8(8) . . . . ?
C15 C7 C8 C1 -10.6(12) . . . . ?
C6 C7 C8 C9 -5.3(11) . . . . ?
C15 C7 C8 C9 164.4(7) . . . . ?
C6 C7 C8 Zr1 91.5(8) . . . . ?
C15 C7 C8 Zr1 -98.9(8) . . . . ?
C2 C1 C8 C7 171.2(7) . . . . ?
Zr1 C1 C8 C7 -115.3(8) . . . . ?
C2 C1 C8 C9 -4.3(7) . . . . ?
Zr1 C1 C8 C9 69.1(5) . . . . ?
C2 C1 C8 Zr1 -73.4(4) . . . . ?
C2 C3 C9 C4 -176.3(7) . . . . ?
C11 C3 C9 C4 -14.0(13) . . . . ?
Zr1 C3 C9 C4 120.9(8) . . . . ?
C2 C3 C9 C8 0.0(8) . . . . ?
C11 C3 C9 C8 162.3(6) . . . . ?
Zr1 C3 C9 C8 -62.8(5) . . . . ?
C2 C3 C9 Zr1 62.8(5) . . . . ?
C11 C3 C9 Zr1 -134.9(7) . . . . ?
C5 C4 C9 C3 178.5(8) . . . . ?
C12 C4 C9 C3 -3.6(12) . . . . ?
C5 C4 C9 C8 2.5(10) . . . . ?
C12 C4 C9 C8 -179.6(7) . . . . ?
C5 C4 C9 Zr1 -81.5(8) . . . . ?
C12 C4 C9 Zr1 96.3(8) . . . . ?
C7 C8 C9 C3 -173.4(6) . . . . ?
C1 C8 C9 C3 2.6(7) . . . . ?
Zr1 C8 C9 C3 64.8(5) . . . . ?
C7 C8 C9 C4 3.6(10) . . . . ?
C1 C8 C9 C4 179.7(6) . . . . ?
Zr1 C8 C9 C4 -118.1(6) . . . . ?
C7 C8 C9 Zr1 121.8(7) . . . . ?
C1 C8 C9 Zr1 -62.2(4) . . . . ?
C2 C3 C11 C16 83.8(9) . . . . ?
C9 C3 C11 C16 -76.6(10) . . . . ?
Zr1 C3 C11 C16 175.2(6) . . . . ?
C24 C17 C18 C19 -5.6(8) . . . . ?
Zr1 C17 C18 C19 67.0(5) . . . . ?
C24 C17 C18 C26 171.3(7) . . . . ?
Zr1 C17 C18 C26 -116.1(8) . . . . ?
C24 C17 C18 Zr1 -72.6(5) . . . . ?
C17 C18 C19 C25 3.4(8) . . . . ?
C26 C18 C19 C25 -173.1(8) . . . . ?
Zr1 C18 C19 C25 69.8(5) . . . . ?
C17 C18 C19 C27 163.3(7) . . . . ?
C26 C18 C19 C27 -13.2(13) . . . . ?
Zr1 C18 C19 C27 -130.3(7) . . . . ?
C17 C18 C19 Zr1 -66.4(5) . . . . ?
C26 C18 C19 Zr1 117.1(9) . . . . ?
C25 C20 C21 C22 -1.7(11) . . . . ?
C28 C20 C21 C22 179.5(7) . . . . ?
C25 C20 C21 C29 179.6(8) . . . . ?
C28 C20 C21 C29 0.8(12) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
C29 C21 C22 C23 177.8(8) . . . . ?
C20 C21 C22 C30 176.3(8) . . . . ?
C29 C21 C22 C30 -5.0(11) . . . . ?
C21 C22 C23 C24 1.2(10) . . . . ?
C30 C22 C23 C24 -175.9(7) . . . . ?
C21 C22 C23 C31 -179.8(7) . . . . ?
C30 C22 C23 C31 3.1(12) . . . . ?
C18 C17 C24 C23 -168.9(7) . . . . ?
Zr1 C17 C24 C23 122.4(7) . . . . ?
C18 C17 C24 C25 5.4(8) . . . . ?
Zr1 C17 C24 C25 -63.2(5) . . . . ?
C18 C17 C24 Zr1 68.7(5) . . . . ?
C22 C23 C24 C17 174.8(7) . . . . ?
C31 C23 C24 C17 -4.3(11) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C31 C23 C24 C25 -178.0(6) . . . . ?
C22 C23 C24 Zr1 -91.1(8) . . . . ?
C31 C23 C24 Zr1 89.8(8) . . . . ?
C21 C20 C25 C24 3.9(10) . . . . ?
C28 C20 C25 C24 -177.2(7) . . . . ?
C21 C20 C25 C19 -169.8(7) . . . . ?
C28 C20 C25 C19 9.0(13) . . . . ?
C21 C20 C25 Zr1 95.6(8) . . . . ?
C28 C20 C25 Zr1 -85.5(8) . . . . ?
C17 C24 C25 C20 -178.7(6) . . . . ?
C23 C24 C25 C20 -3.7(10) . . . . ?
Zr1 C24 C25 C20 120.5(6) . . . . ?
C17 C24 C25 C19 -3.3(7) . . . . ?
C23 C24 C25 C19 171.7(6) . . . . ?
Zr1 C24 C25 C19 -64.1(4) . . . . ?
C17 C24 C25 Zr1 60.8(5) . . . . ?
C23 C24 C25 Zr1 -124.3(6) . . . . ?
C18 C19 C25 C20 174.3(8) . . . . ?
C27 C19 C25 C20 14.1(12) . . . . ?
Zr1 C19 C25 C20 -117.8(8) . . . . ?
C18 C19 C25 C24 -0.1(8) . . . . ?
C27 C19 C25 C24 -160.2(7) . . . . ?
Zr1 C19 C25 C24 67.9(4) . . . . ?
C18 C19 C25 Zr1 -67.9(5) . . . . ?
C27 C19 C25 Zr1 131.9(7) . . . . ?
C18 C19 C27 C32 -91.0(13) . . . . ?
C25 C19 C27 C32 66.2(13) . . . . ?
Zr1 C19 C27 C32 169.4(9) . . . . ?
Zr1 C33 C34 C39 67.5(9) . . . . ?
Zr1 C33 C34 C35 -114.9(7) . . . . ?
C39 C34 C35 C36 -4.1(11) . . . . ?
C33 C34 C35 C36 178.2(7) . . . . ?
C34 C35 C36 C37 2.2(11) . . . . ?
C35 C36 C37 C38 0.8(11) . . . . ?
C36 C37 C38 C39 -1.8(11) . . . . ?
C35 C34 C39 C38 3.1(11) . . . . ?
C33 C34 C39 C38 -179.2(7) . . . . ?
C37 C38 C39 C34 -0.2(11) . . . . ?
Zr1 C40 C41 C46 78.9(8) . . . . ?
Zr1 C40 C41 C42 -101.3(8) . . . . ?
C46 C41 C42 C43 -1.1(11) . . . . ?
C40 C41 C42 C43 179.1(7) . . . . ?
C41 C42 C43 C44 1.4(13) . . . . ?
C42 C43 C44 C45 -0.8(13) . . . . ?
C43 C44 C45 C46 0.0(12) . . . . ?
C44 C45 C46 C41 0.2(12) . . . . ?
C42 C41 C46 C45 0.3(11) . . . . ?
C40 C41 C46 C45 -179.9(7) . . . . ?
C8A C1A C2A C3A -1.6(8) . . . . ?
Zr1A C1A C2A C3A 70.3(5) . . . . ?
C8A C1A C2A C10A 173.6(6) . . . . ?
Zr1A C1A C2A C10A -114.5(7) . . . . ?
C8A C1A C2A Zr1A -71.9(5) . . . . ?
C1A C2A C3A C9A 0.8(8) . . . . ?
C10A C2A C3A C9A -174.4(6) . . . . ?
Zr1A C2A C3A C9A 66.3(5) . . . . ?
C1A C2A C3A C11A 163.7(6) . . . . ?
C10A C2A C3A C11A -11.5(10) . . . . ?
Zr1A C2A C3A C11A -130.8(6) . . . . ?
C1A C2A C3A Zr1A -65.6(5) . . . . ?
C10A C2A C3A Zr1A 119.3(7) . . . . ?
C9A C4A C5A C6A 5.6(12) . . . . ?
C12A C4A C5A C6A -176.4(8) . . . . ?
C9A C4A C5A C13A -173.4(9) . . . . ?
C12A C4A C5A C13A 4.6(13) . . . . ?
C4A C5A C6A C7A -1.3(13) . . . . ?
C13A C5A C6A C7A 177.7(9) . . . . ?
C4A C5A C6A C14A 176.9(9) . . . . ?
C13A C5A C6A C14A -4.0(14) . . . . ?
C5A C6A C7A C8A -4.7(12) . . . . ?
C14A C6A C7A C8A 177.2(8) . . . . ?
C5A C6A C7A C15A 167.0(8) . . . . ?
C14A C6A C7A C15A -11.1(13) . . . . ?
C6A C7A C8A C9A 6.4(10) . . . . ?
C15A C7A C8A C9A -165.5(7) . . . . ?
C6A C7A C8A C1A -179.3(7) . . . . ?
C15A C7A C8A C1A 8.8(12) . . . . ?
C6A C7A C8A Zr1A -89.6(8) . . . . ?
C15A C7A C8A Zr1A 98.5(7) . . . . ?
C2A C1A C8A C9A 1.8(8) . . . . ?
Zr1A C1A C8A C9A -69.9(5) . . . . ?
C2A C1A C8A C7A -173.1(7) . . . . ?
Zr1A C1A C8A C7A 115.2(8) . . . . ?
C2A C1A C8A Zr1A 71.7(5) . . . . ?
C7A C8A C9A C4A -2.1(10) . . . . ?
C1A C8A C9A C4A -177.7(6) . . . . ?
Zr1A C8A C9A C4A 118.6(6) . . . . ?
C7A C8A C9A C3A 174.2(6) . . . . ?
C1A C8A C9A C3A -1.3(7) . . . . ?
Zr1A C8A C9A C3A -65.1(5) . . . . ?
C7A C8A C9A Zr1A -120.7(6) . . . . ?
C1A C8A C9A Zr1A 63.8(5) . . . . ?
C5A C4A C9A C8A -3.9(10) . . . . ?
C12A C4A C9A C8A 178.1(7) . . . . ?
C5A C4A C9A C3A -179.0(8) . . . . ?
C12A C4A C9A C3A 2.9(12) . . . . ?
C5A C4A C9A Zr1A 81.4(8) . . . . ?
C12A C4A C9A Zr1A -96.6(8) . . . . ?
C2A C3A C9A C8A 0.4(7) . . . . ?
C11A C3A C9A C8A -160.8(7) . . . . ?
Zr1A C3A C9A C8A 63.4(5) . . . . ?
C2A C3A C9A C4A 176.0(7) . . . . ?
C11A C3A C9A C4A 14.7(12) . . . . ?
Zr1A C3A C9A C4A -121.1(8) . . . . ?
C2A C3A C9A Zr1A -63.0(4) . . . . ?
C11A C3A C9A Zr1A 135.8(7) . . . . ?
C2A C3A C11A C16A -83.0(9) . . . . ?
C9A C3A C11A C16A 75.9(10) . . . . ?
Zr1A C3A C11A C16A -175.2(7) . . . . ?
C24A C17A C18A C19A 3.8(8) . . . . ?
Zr1A C17A C18A C19A -68.2(5) . . . . ?
C24A C17A C18A C26A -171.5(7) . . . . ?
Zr1A C17A C18A C26A 116.5(7) . . . . ?
C24A C17A C18A Zr1A 72.0(5) . . . . ?
C17A C18A C19A C25A -1.8(8) . . . . ?
C26A C18A C19A C25A 173.1(7) . . . . ?
Zr1A C18A C19A C25A -68.6(5) . . . . ?
C17A C18A C19A C27A -167.3(7) . . . . ?
C26A C18A C19A C27A 7.7(12) . . . . ?
Zr1A C18A C19A C27A 125.9(7) . . . . ?
C17A C18A C19A Zr1A 66.8(5) . . . . ?
C26A C18A C19A Zr1A -118.3(8) . . . . ?
C25A C20A C21A C22A 1.6(10) . . . . ?
C28A C20A C21A C22A 179.2(7) . . . . ?
C25A C20A C21A C29A -177.0(7) . . . . ?
C28A C20A C21A C29A 0.6(11) . . . . ?
C20A C21A C22A C23A 3.6(10) . . . . ?
C29A C21A C22A C23A -177.7(7) . . . . ?
C20A C21A C22A C30A -175.9(7) . . . . ?
C29A C21A C22A C30A 2.8(10) . . . . ?
C21A C22A C23A C24A -5.1(10) . . . . ?
C30A C22A C23A C24A 174.4(6) . . . . ?
C21A C22A C23A C31A 176.0(7) . . . . ?
C30A C22A C23A C31A -4.5(11) . . . . ?
C22A C23A C24A C17A -172.0(7) . . . . ?
C31A C23A C24A C17A 6.9(11) . . . . ?
C22A C23A C24A C25A 1.4(10) . . . . ?
C31A C23A C24A C25A -179.6(6) . . . . ?
C22A C23A C24A Zr1A 94.1(7) . . . . ?
C31A C23A C24A Zr1A -86.9(8) . . . . ?
C18A C17A C24A C23A 169.9(7) . . . . ?
Zr1A C17A C24A C23A -121.4(7) . . . . ?
C18A C17A C24A C25A -4.3(8) . . . . ?
Zr1A C17A C24A C25A 64.5(4) . . . . ?
C18A C17A C24A Zr1A -68.7(5) . . . . ?
C23A C24A C25A C20A 3.7(9) . . . . ?
C17A C24A C25A C20A 178.5(6) . . . . ?
Zr1A C24A C25A C20A -119.8(6) . . . . ?
C23A C24A C25A C19A -171.7(6) . . . . ?
C17A C24A C25A C19A 3.1(7) . . . . ?
Zr1A C24A C25A C19A 64.9(5) . . . . ?
C23A C24A C25A Zr1A 123.5(6) . . . . ?
C17A C24A C25A Zr1A -61.7(5) . . . . ?
C21A C20A C25A C24A -5.2(9) . . . . ?
C28A C20A C25A C24A 177.2(6) . . . . ?
C21A C20A C25A C19A 168.9(7) . . . . ?
C28A C20A C25A C19A -8.8(11) . . . . ?
C21A C20A C25A Zr1A -95.8(7) . . . . ?
C28A C20A C25A Zr1A 86.5(8) . . . . ?
C18A C19A C25A C24A -0.8(7) . . . . ?
C27A C19A C25A C24A 163.6(7) . . . . ?
Zr1A C19A C25A C24A -66.7(4) . . . . ?
C18A C19A C25A C20A -175.4(7) . . . . ?
C27A C19A C25A C20A -10.9(13) . . . . ?
Zr1A C19A C25A C20A 118.7(7) . . . . ?
C18A C19A C25A Zr1A 65.9(5) . . . . ?
C27A C19A C25A Zr1A -129.7(8) . . . . ?
C18A C19A C27A C32A 91.8(11) . . . . ?
C25A C19A C27A C32A -70.3(12) . . . . ?
Zr1A C19A C27A C32A -174.8(7) . . . . ?
Zr1A C33A C34A C39A 100.7(8) . . . . ?
Zr1A C33A C34A C35A -80.5(8) . . . . ?
C39A C34A C35A C36A -2.8(11) . . . . ?
C33A C34A C35A C36A 178.4(7) . . . . ?
C34A C35A C36A C37A 2.1(12) . . . . ?
C35A C36A C37A C38A -1.2(12) . . . . ?
C36A C37A C38A C39A 1.1(14) . . . . ?
C37A C38A C39A C34A -1.8(14) . . . . ?
C35A C34A C39A C38A 2.6(12) . . . . ?
C33A C34A C39A C38A -178.5(7) . . . . ?
Zr1A C40A C41A C46A 113.0(7) . . . . ?
Zr1A C40A C41A C42A -67.8(8) . . . . ?
C46A C41A C42A C43A -3.2(10) . . . . ?
C40A C41A C42A C43A 177.5(6) . . . . ?
C41A C42A C43A C44A 0.2(11) . . . . ?
C42A C43A C44A C45A 1.9(11) . . . . ?
C43A C44A C45A C46A -0.9(11) . . . . ?
C42A C41A C46A C45A 4.3(10) . . . . ?
C40A C41A C46A C45A -176.5(6) . . . . ?
C44A C45A C46A C41A -2.3(11) . . . . ?

_refine_diff_density_max         5.944
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.162


####################################################################### 
# 
# 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_032ZRT17
_database_code_depnum_ccdc_archive 'CCDC 2058035'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_032ZRT17            
;
PROBLEM: Short Intra XH3 .. XHn     H14C   ..  H15A    ..       1.88 Ang.  
RESPONSE: H14C and H15A are H atoms on the methyl C atoms of one of the indenyl ligands. 
The steric crowding in this ligand system makes these interactions common. 
The H atoms have been placed in calculated positions, based on residual electron density.

;
_vrf_PLAT911_032ZRT17            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          8 Report
RESPONSE: A data collection strategy was chosen to achieve 99.9 % completeness to 0.80 
angstroms for a monoclinic crystal system. This was the optimum data collection
possible within time constraints.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47.50 H56 Zr'
_chemical_formula_sum            'C47.50 H56 Zr'
_chemical_formula_weight         718.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5240(7)
_cell_length_b                   12.9247(3)
_cell_length_c                   25.9982(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.710(4)
_cell_angle_gamma                90
_cell_volume                     7291.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8138
_cell_measurement_theta_min      3.9210
_cell_measurement_theta_max      76.3140


_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    2.700
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_T_min  0.87253
_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.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_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 10.5035
_diffrn_reflns_number            16598
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.686
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7392
_reflns_number_gt                6405
_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 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    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+4.0361P] 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         7392
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.29622(7) 0.90609(13) 0.13895(7) 0.0181(3) Uani 1 1 d . . . . .
H1 H 0.3160 0.9025 0.1784 0.022 Uiso 1 1 calc R U . . .
C2 C 0.31305(7) 0.97182(13) 0.10371(7) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.27067(7) 0.95838(13) 0.04802(7) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.18230(8) 0.82092(13) 0.00499(7) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.15261(8) 0.74114(13) 0.01966(7) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.16893(8) 0.71107(13) 0.07724(7) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.21557(8) 0.76083(13) 0.11926(7) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.24483(7) 0.84643(13) 0.10525(7) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.22820(7) 0.87842(12) 0.04827(6) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.37065(8) 1.03671(14) 0.12303(8) 0.0259(4) Uani 1 1 d . . . . .
H10A H 0.3914 1.0319 0.1637 0.039 Uiso 1 1 calc R U . . .
H10B H 0.3598 1.1090 0.1123 0.039 Uiso 1 1 calc R U . . .
H10C H 0.3983 1.0115 0.1057 0.039 Uiso 1 1 calc R U . . .
C11 C 0.27770(9) 1.00789(14) -0.00149(8) 0.0247(4) Uani 1 1 d . . . . .
H11A H 0.3100 1.0608 0.0113 0.037 Uiso 1 1 calc R U . . .
H11B H 0.2386 1.0401 -0.0252 0.037 Uiso 1 1 calc R U . . .
H11C H 0.2890 0.9551 -0.0229 0.037 Uiso 1 1 calc R U . . .
C12 C 0.17192(9) 0.84292(15) -0.05519(7) 0.0258(4) Uani 1 1 d . . . . .
H12A H 0.2055 0.8124 -0.0636 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1710 0.9179 -0.0611 0.039 Uiso 1 1 calc R U . . .
H12C H 0.1326 0.8128 -0.0798 0.039 Uiso 1 1 calc R U . . .
C13 C 0.10230(9) 0.68156(16) -0.02524(8) 0.0301(4) Uani 1 1 d . . . . .
H13A H 0.0632 0.7191 -0.0358 0.045 Uiso 1 1 calc R U . . .
H13B H 0.0981 0.6129 -0.0111 0.045 Uiso 1 1 calc R U . . .
H13C H 0.1130 0.6741 -0.0580 0.045 Uiso 1 1 calc R U . . .
C14 C 0.13591(9) 0.62106(15) 0.09069(8) 0.0299(4) Uani 1 1 d . . . . .
H14A H 0.1502 0.5561 0.0803 0.045 Uiso 1 1 calc R U . . .
H14B H 0.0914 0.6282 0.0697 0.045 Uiso 1 1 calc R U . . .
H14C H 0.1447 0.6206 0.1307 0.045 Uiso 1 1 calc R U . . .
C15 C 0.24253(9) 0.72436(15) 0.17921(8) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.2115 0.6847 0.1873 0.042 Uiso 1 1 calc R U . . .
H15B H 0.2551 0.7844 0.2041 0.042 Uiso 1 1 calc R U . . .
H15C H 0.2785 0.6804 0.1850 0.042 Uiso 1 1 calc R U . . .
C16 C 0.10789(7) 0.95771(13) 0.07412(7) 0.0177(3) Uani 1 1 d . . . . .
H16 H 0.1096 0.8927 0.0578 0.021 Uiso 1 1 calc R U . . .
C17 C 0.12048(7) 0.97634(14) 0.13118(7) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.11779(7) 1.08359(14) 0.13975(7) 0.0203(3) Uani 1 1 d . . . . .
C19 C 0.08063(7) 1.23719(14) 0.06843(7) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.06218(8) 1.25977(14) 0.01220(8) 0.0229(3) Uani 1 1 d . . . . .
C21 C 0.05395(7) 1.17976(14) -0.02849(7) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.06777(7) 1.07796(13) -0.01244(7) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.09207(7) 1.05474(13) 0.04554(7) 0.0167(3) Uani 1 1 d . . . . .
C24 C 0.09839(7) 1.13364(13) 0.08627(7) 0.0187(3) Uani 1 1 d . . . . .
C25 C 0.13002(9) 0.89439(16) 0.17472(7) 0.0267(4) Uani 1 1 d . . . . .
H25A H 0.1695 0.9060 0.2059 0.040 Uiso 1 1 calc R U . . .
H25B H 0.1303 0.8261 0.1584 0.040 Uiso 1 1 calc R U . . .
H25C H 0.0965 0.8976 0.1882 0.040 Uiso 1 1 calc R U . . .
C26 C 0.12338(9) 1.12986(17) 0.19466(8) 0.0291(4) Uani 1 1 d . . . . .
H26A H 0.0824 1.1490 0.1930 0.044 Uiso 1 1 calc R U . . .
H26B H 0.1495 1.1916 0.2023 0.044 Uiso 1 1 calc R U . . .
H26C H 0.1419 1.0791 0.2245 0.044 Uiso 1 1 calc R U . . .
C27 C 0.07651(9) 1.31863(16) 0.10861(9) 0.0319(4) Uani 1 1 d . . . . .
H27A H 0.0931 1.3842 0.1014 0.048 Uiso 1 1 calc R U . . .
H27B H 0.1005 1.2964 0.1470 0.048 Uiso 1 1 calc R U . . .
H27C H 0.0333 1.3281 0.1035 0.048 Uiso 1 1 calc R U . . .
C28 C 0.04847(9) 1.37083(15) -0.00728(9) 0.0326(4) Uani 1 1 d . . . . .
H28A H 0.0107 1.3936 -0.0032 0.049 Uiso 1 1 calc R U . . .
H28B H 0.0430 1.3756 -0.0465 0.049 Uiso 1 1 calc R U . . .
H28C H 0.0828 1.4151 0.0153 0.049 Uiso 1 1 calc R U . . .
C30 C 0.02576(9) 1.20858(16) -0.08956(8) 0.0287(4) Uani 1 1 d . . . . .
H30A H 0.0170 1.1456 -0.1123 0.043 Uiso 1 1 calc R U . . .
H30B H 0.0546 1.2520 -0.0988 0.043 Uiso 1 1 calc R U . . .
H30C H -0.0126 1.2468 -0.0972 0.043 Uiso 1 1 calc R U . . .
C31 C 0.05268(8) 0.98958(14) -0.05345(7) 0.0212(3) Uani 1 1 d . . . . .
H31A H 0.0080 0.9867 -0.0746 0.032 Uiso 1 1 calc R U . . .
H31B H 0.0667 0.9244 -0.0333 0.032 Uiso 1 1 calc R U . . .
H31C H 0.0735 1.0002 -0.0792 0.032 Uiso 1 1 calc R U . . .
C32 C 0.22203(8) 1.18503(13) 0.06110(7) 0.0188(3) Uani 1 1 d . . . . .
H32A H 0.2424 1.1657 0.0355 0.023 Uiso 1 1 calc R U . . .
H32B H 0.1803 1.2104 0.0377 0.023 Uiso 1 1 calc R U . . .
C33 C 0.25695(8) 1.27305(13) 0.09595(7) 0.0184(3) Uani 1 1 d . . . . .
C34 C 0.31527(8) 1.30173(14) 0.09835(7) 0.0221(3) Uani 1 1 d . . . . .
H34 H 0.3333 1.2641 0.0771 0.026 Uiso 1 1 calc R U . . .
C35 C 0.34729(8) 1.38390(15) 0.13097(8) 0.0265(4) Uani 1 1 d . . . . .
H35 H 0.3872 1.4005 0.1324 0.032 Uiso 1 1 calc R U . . .
C36 C 0.32186(9) 1.44232(15) 0.16155(8) 0.0283(4) Uani 1 1 d . . . . .
H36 H 0.3438 1.4990 0.1835 0.034 Uiso 1 1 calc R U . . .
C37 C 0.26373(9) 1.41621(15) 0.15935(8) 0.0280(4) Uani 1 1 d . . . . .
H37 H 0.2454 1.4556 0.1797 0.034 Uiso 1 1 calc R U . . .
C38 C 0.23229(8) 1.33260(14) 0.12744(7) 0.0234(3) Uani 1 1 d . . . . .
H38 H 0.1928 1.3152 0.1269 0.028 Uiso 1 1 calc R U . . .
C39 C 0.25839(7) 1.08195(14) 0.19870(7) 0.0198(3) Uani 1 1 d . . . . .
H39A H 0.2410 1.1504 0.2017 0.024 Uiso 1 1 calc R U . . .
H39B H 0.2428 1.0330 0.2195 0.024 Uiso 1 1 calc R U . . .
C40 C 0.32598(8) 1.09047(13) 0.23196(6) 0.0188(3) Uani 1 1 d . . . . .
C41 C 0.35828(8) 1.18058(14) 0.23037(7) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.3365 1.2377 0.2087 0.026 Uiso 1 1 calc R U . . .
C42 C 0.42152(8) 1.18823(15) 0.25987(7) 0.0248(4) Uani 1 1 d . . . . .
H42 H 0.4425 1.2498 0.2575 0.030 Uiso 1 1 calc R U . . .
C43 C 0.45433(8) 1.10700(16) 0.29265(8) 0.0268(4) Uani 1 1 d . . . . .
H43 H 0.4977 1.1120 0.3124 0.032 Uiso 1 1 calc R U . . .
C44 C 0.42303(9) 1.01822(15) 0.29628(7) 0.0260(4) Uani 1 1 d . . . . .
H44 H 0.4450 0.9625 0.3192 0.031 Uiso 1 1 calc R U . . .
C45 C 0.35981(8) 1.01019(14) 0.26666(7) 0.0221(3) Uani 1 1 d . . . . .
H45 H 0.3391 0.9491 0.2700 0.027 Uiso 1 1 calc R U . . .
Zr1 Zr 0.21075(2) 1.03500(2) 0.10596(2) 0.01345(5) Uani 1 1 d . . . . .
C1S C 0.0000 0.9813(3) 0.2500 0.0428(7) Uani 1 2 d S T P . .
H1S1 H 0.0342 0.9560 0.2831 0.064 Uiso 0.5 1 calc R U P . .
H1S2 H 0.0048 0.9560 0.2164 0.064 Uiso 0.5 1 calc R U P . .
H1S3 H -0.0391 0.9560 0.2505 0.064 Uiso 0.5 1 calc R U P . .
C2S C 0.0000 1.0976(2) 0.2500 0.0287(5) Uani 1 2 d S T P . .
C3S C 0.04129(10) 1.15209(19) 0.29467(9) 0.0363(5) Uani 1 1 d . . . . .
H3S H 0.0698 1.1156 0.3256 0.044 Uiso 1 1 calc R U . . .
C4S C 0.04151(13) 1.2590(2) 0.29466(11) 0.0475(6) Uani 1 1 d . . . . .
H4S H 0.0703 1.2955 0.3254 0.057 Uiso 1 1 calc R U . . .
C5S C 0.0000 1.3132(3) 0.2500 0.0531(9) Uani 1 2 d S T P . .
H5S H 0.0000 1.3867 0.2500 0.064 Uiso 1 2 calc R U P . .


_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 1.416(2) . ?
C1 Zr1 2.4945(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(2) . ?
C2 C10 1.505(2) . ?
C2 Zr1 2.5633(16) . ?
C3 C9 1.439(2) . ?
C3 C11 1.502(2) . ?
C3 Zr1 2.6224(16) . ?
C4 C5 1.379(2) . ?
C4 C9 1.430(2) . ?
C4 C12 1.515(2) . ?
C5 C6 1.448(2) . ?
C5 C13 1.513(2) . ?
C6 C7 1.373(2) . ?
C6 C14 1.513(2) . ?
C7 C8 1.423(2) . ?
C7 C15 1.513(2) . ?
C8 C9 1.439(2) . ?
C8 Zr1 2.5680(16) . ?
C9 Zr1 2.6437(16) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.417(2) . ?
C16 C23 1.432(2) . ?
C16 Zr1 2.4477(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(3) . ?
C17 C25 1.502(2) . ?
C17 Zr1 2.5667(16) . ?
C18 C24 1.439(2) . ?
C18 C26 1.506(2) . ?
C18 Zr1 2.7260(16) . ?
C19 C20 1.386(3) . ?
C19 C24 1.425(2) . ?
C19 C27 1.512(2) . ?
C20 C21 1.438(3) . ?
C20 C28 1.515(2) . ?
C21 C22 1.381(2) . ?
C21 C30 1.512(2) . ?
C22 C23 1.423(2) . ?
C22 C31 1.508(2) . ?
C23 C24 1.436(2) . ?
C23 Zr1 2.6345(16) . ?
C24 Zr1 2.7979(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.488(2) . ?
C32 Zr1 2.3302(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.399(2) . ?
C33 C38 1.402(2) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.492(2) . ?
C39 Zr1 2.3133(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.400(2) . ?
C40 C45 1.403(2) . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C1S C2S 1.503(4) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.384(3) . ?
C2S C3S 1.384(3) 2 ?
C3S C4S 1.382(4) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.384(3) . ?
C4S H4S 0.9500 . ?
C5S C4S 1.384(3) 2 ?
C5S H5S 0.9500 . ?

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 108.18(14) . . ?
C2 C1 Zr1 76.47(9) . . ?
C8 C1 Zr1 76.63(9) . . ?
C2 C1 H1 125.9 . . ?
C8 C1 H1 125.9 . . ?
Zr1 C1 H1 113.4 . . ?
C1 C2 C3 109.04(14) . . ?
C1 C2 C10 124.04(16) . . ?
C3 C2 C10 126.66(16) . . ?
C1 C2 Zr1 71.11(9) . . ?
C3 C2 Zr1 76.47(9) . . ?
C10 C2 Zr1 123.16(11) . . ?
C2 C3 C9 107.41(14) . . ?
C2 C3 C11 123.83(15) . . ?
C9 C3 C11 128.02(15) . . ?
C2 C3 Zr1 71.86(9) . . ?
C9 C3 Zr1 74.96(9) . . ?
C11 C3 Zr1 126.34(11) . . ?
C5 C4 C9 118.68(15) . . ?
C5 C4 C12 121.95(16) . . ?
C9 C4 C12 119.13(15) . . ?
C4 C5 C6 121.75(15) . . ?
C4 C5 C13 119.73(16) . . ?
C6 C5 C13 118.52(16) . . ?
C7 C6 C5 120.56(16) . . ?
C7 C6 C14 120.01(16) . . ?
C5 C6 C14 119.37(16) . . ?
C6 C7 C8 118.51(15) . . ?
C6 C7 C15 124.19(16) . . ?
C8 C7 C15 117.01(16) . . ?
C1 C8 C7 130.29(15) . . ?
C1 C8 C9 107.95(14) . . ?
C7 C8 C9 121.40(15) . . ?
C1 C8 Zr1 70.92(9) . . ?
C7 C8 Zr1 123.57(11) . . ?
C9 C8 Zr1 76.89(9) . . ?
C4 C9 C3 133.16(15) . . ?
C4 C9 C8 118.88(15) . . ?
C3 C9 C8 107.33(14) . . ?
C4 C9 Zr1 127.49(11) . . ?
C3 C9 Zr1 73.33(9) . . ?
C8 C9 Zr1 71.10(9) . . ?
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 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 107.58(15) . . ?
C17 C16 Zr1 78.27(9) . . ?
C23 C16 Zr1 80.97(9) . . ?
C17 C16 H16 126.2 . . ?
C23 C16 H16 126.2 . . ?
Zr1 C16 H16 107.8 . . ?
C18 C17 C16 109.19(15) . . ?
C18 C17 C25 125.24(16) . . ?
C16 C17 C25 125.39(16) . . ?
C18 C17 Zr1 80.91(10) . . ?
C16 C17 Zr1 69.02(9) . . ?
C25 C17 Zr1 120.20(11) . . ?
C17 C18 C24 107.84(14) . . ?
C17 C18 C26 123.21(17) . . ?
C24 C18 C26 128.07(16) . . ?
C17 C18 Zr1 68.40(9) . . ?
C24 C18 Zr1 77.69(9) . . ?
C26 C18 Zr1 127.56(11) . . ?
C20 C19 C24 118.29(16) . . ?
C20 C19 C27 120.31(17) . . ?
C24 C19 C27 121.18(17) . . ?
C19 C20 C21 121.53(16) . . ?
C19 C20 C28 119.45(17) . . ?
C21 C20 C28 118.99(17) . . ?
C22 C21 C20 120.93(16) . . ?
C22 C21 C30 120.57(17) . . ?
C20 C21 C30 118.37(16) . . ?
C21 C22 C23 118.20(16) . . ?
C21 C22 C31 122.98(15) . . ?
C23 C22 C31 118.55(15) . . ?
C22 C23 C16 130.72(15) . . ?
C22 C23 C24 121.10(15) . . ?
C16 C23 C24 107.89(14) . . ?
C22 C23 Zr1 123.50(11) . . ?
C16 C23 Zr1 66.57(9) . . ?
C24 C23 Zr1 81.07(9) . . ?
C19 C24 C23 119.54(15) . . ?
C19 C24 C18 132.88(16) . . ?
C23 C24 C18 107.29(15) . . ?
C19 C24 Zr1 128.68(11) . . ?
C23 C24 Zr1 68.47(9) . . ?
C18 C24 Zr1 72.16(9) . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Zr1 118.30(11) . . ?
C33 C32 H32A 107.7 . . ?
Zr1 C32 H32A 107.7 . . ?
C33 C32 H32B 107.7 . . ?
Zr1 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?
C34 C33 C38 116.62(16) . . ?
C34 C33 C32 122.07(15) . . ?
C38 C33 C32 121.30(15) . . ?
C35 C34 C33 121.47(17) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.98(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 118.67(17) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C38 120.17(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 122.07(17) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
C40 C39 Zr1 127.05(11) . . ?
C40 C39 H39A 105.5 . . ?
Zr1 C39 H39A 105.5 . . ?
C40 C39 H39B 105.5 . . ?
Zr1 C39 H39B 105.5 . . ?
H39A C39 H39B 106.1 . . ?
C41 C40 C45 117.04(15) . . ?
C41 C40 C39 120.89(16) . . ?
C45 C40 C39 122.06(16) . . ?
C42 C41 C40 121.37(17) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 120.64(17) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.03(17) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 120.47(17) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.39(17) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C39 Zr1 C32 101.56(6) . . ?
C39 Zr1 C16 118.52(6) . . ?
C32 Zr1 C16 117.33(6) . . ?
C39 Zr1 C1 79.34(6) . . ?
C32 Zr1 C1 119.70(6) . . ?
C16 Zr1 C1 113.83(5) . . ?
C39 Zr1 C2 91.49(6) . . ?
C32 Zr1 C2 87.96(6) . . ?
C16 Zr1 C2 132.57(5) . . ?
C1 Zr1 C2 32.42(5) . . ?
C39 Zr1 C17 85.81(6) . . ?
C32 Zr1 C17 129.71(6) . . ?
C16 Zr1 C17 32.71(5) . . ?
C1 Zr1 C17 110.57(6) . . ?
C2 Zr1 C17 142.02(6) . . ?
C39 Zr1 C8 103.27(6) . . ?
C32 Zr1 C8 133.63(5) . . ?
C16 Zr1 C8 83.16(5) . . ?
C1 Zr1 C8 32.45(5) . . ?
C2 Zr1 C8 53.06(5) . . ?
C17 Zr1 C8 90.74(5) . . ?
C39 Zr1 C3 123.11(5) . . ?
C32 Zr1 C3 80.58(5) . . ?
C16 Zr1 C3 109.39(5) . . ?
C1 Zr1 C3 53.46(5) . . ?
C2 Zr1 C3 31.67(5) . . ?
C17 Zr1 C3 135.75(5) . . ?
C8 Zr1 C3 53.05(5) . . ?
C39 Zr1 C23 124.86(5) . . ?
C32 Zr1 C23 85.42(5) . . ?
C16 Zr1 C23 32.46(5) . . ?
C1 Zr1 C23 142.90(5) . . ?
C2 Zr1 C23 143.64(5) . . ?
C17 Zr1 C23 52.42(5) . . ?
C8 Zr1 C23 110.46(5) . . ?
C3 Zr1 C23 112.02(5) . . ?
C39 Zr1 C9 132.32(5) . . ?
C32 Zr1 C9 106.29(5) . . ?
C16 Zr1 C9 81.11(5) . . ?
C1 Zr1 C9 53.32(5) . . ?
C2 Zr1 C9 52.43(5) . . ?
C17 Zr1 C9 104.11(5) . . ?
C8 Zr1 C9 32.01(5) . . ?
C3 Zr1 C9 31.72(5) . . ?
C23 Zr1 C9 95.56(5) . . ?
C39 Zr1 C18 74.33(5) . . ?
C32 Zr1 C18 103.30(6) . . ?
C16 Zr1 C18 52.54(5) . . ?
C1 Zr1 C18 133.11(5) . . ?
C2 Zr1 C18 163.29(5) . . ?
C17 Zr1 C18 30.69(5) . . ?
C8 Zr1 C18 120.83(5) . . ?
C3 Zr1 C18 161.46(5) . . ?
C23 Zr1 C18 51.14(5) . . ?
C9 Zr1 C18 132.75(5) . . ?
C39 Zr1 C24 96.58(5) . . ?
C32 Zr1 C24 79.12(5) . . ?
C16 Zr1 C24 51.93(5) . . ?
C1 Zr1 C24 161.14(5) . . ?
C2 Zr1 C24 165.90(5) . . ?
C17 Zr1 C24 50.59(5) . . ?
C8 Zr1 C24 134.96(5) . . ?
C3 Zr1 C24 138.27(5) . . ?
C23 Zr1 C24 30.46(5) . . ?
C9 Zr1 C24 125.99(5) . . ?
C18 Zr1 C24 30.16(5) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C3S 118.9(3) . 2 ?
C3S C2S C1S 120.56(15) . . ?
C3S C2S C1S 120.56(15) 2 . ?
C4S C3S C2S 120.7(2) . . ?
C4S C3S H3S 119.7 . . ?
C2S C3S H3S 119.7 . . ?
C3S C4S C5S 120.3(2) . . ?
C3S C4S H4S 119.9 . . ?
C5S C4S H4S 119.9 . . ?
C4S C5S C4S 119.3(3) 2 . ?
C4S C5S H5S 120.4 2 . ?
C4S C5S H5S 120.4 . . ?

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 3.09(18) . . . . ?
Zr1 C1 C2 C3 -67.68(12) . . . . ?
C8 C1 C2 C10 -171.42(15) . . . . ?
Zr1 C1 C2 C10 117.80(16) . . . . ?
C8 C1 C2 Zr1 70.77(11) . . . . ?
C1 C2 C3 C9 -2.91(18) . . . . ?
C10 C2 C3 C9 171.42(16) . . . . ?
Zr1 C2 C3 C9 -67.11(11) . . . . ?
C1 C2 C3 C11 -173.73(15) . . . . ?
C10 C2 C3 C11 0.6(3) . . . . ?
Zr1 C2 C3 C11 122.07(16) . . . . ?
C1 C2 C3 Zr1 64.20(11) . . . . ?
C10 C2 C3 Zr1 -121.47(17) . . . . ?
C9 C4 C5 C6 -3.2(2) . . . . ?
C12 C4 C5 C6 171.13(16) . . . . ?
C9 C4 C5 C13 177.85(15) . . . . ?
C12 C4 C5 C13 -7.8(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C13 C5 C6 C7 178.01(16) . . . . ?
C4 C5 C6 C14 -178.36(16) . . . . ?
C13 C5 C6 C14 0.6(2) . . . . ?
C5 C6 C7 C8 3.8(2) . . . . ?
C14 C6 C7 C8 -178.80(16) . . . . ?
C5 C6 C7 C15 -169.91(16) . . . . ?
C14 C6 C7 C15 7.5(3) . . . . ?
C2 C1 C8 C7 171.06(16) . . . . ?
Zr1 C1 C8 C7 -118.28(17) . . . . ?
C2 C1 C8 C9 -2.03(18) . . . . ?
Zr1 C1 C8 C9 68.63(11) . . . . ?
C2 C1 C8 Zr1 -70.66(11) . . . . ?
C6 C7 C8 C1 -174.84(16) . . . . ?
C15 C7 C8 C1 -0.7(3) . . . . ?
C6 C7 C8 C9 -2.6(2) . . . . ?
C15 C7 C8 C9 171.59(15) . . . . ?
C6 C7 C8 Zr1 92.39(17) . . . . ?
C15 C7 C8 Zr1 -93.47(17) . . . . ?
C5 C4 C9 C3 173.93(16) . . . . ?
C12 C4 C9 C3 -0.6(3) . . . . ?
C5 C4 C9 C8 4.4(2) . . . . ?
C12 C4 C9 C8 -170.17(15) . . . . ?
C5 C4 C9 Zr1 -83.16(18) . . . . ?
C12 C4 C9 Zr1 102.31(16) . . . . ?
C2 C3 C9 C4 -168.81(17) . . . . ?
C11 C3 C9 C4 1.5(3) . . . . ?
Zr1 C3 C9 C4 126.16(18) . . . . ?
C2 C3 C9 C8 1.63(18) . . . . ?
C11 C3 C9 C8 171.94(16) . . . . ?
Zr1 C3 C9 C8 -63.40(11) . . . . ?
C2 C3 C9 Zr1 65.03(11) . . . . ?
C11 C3 C9 Zr1 -124.66(17) . . . . ?
C1 C8 C9 C4 172.28(14) . . . . ?
C7 C8 C9 C4 -1.5(2) . . . . ?
Zr1 C8 C9 C4 -123.08(14) . . . . ?
C1 C8 C9 C3 0.24(18) . . . . ?
C7 C8 C9 C3 -173.59(14) . . . . ?
Zr1 C8 C9 C3 64.88(11) . . . . ?
C1 C8 C9 Zr1 -64.64(11) . . . . ?
C7 C8 C9 Zr1 121.53(15) . . . . ?
C23 C16 C17 C18 -4.69(18) . . . . ?
Zr1 C16 C17 C18 71.78(12) . . . . ?
C23 C16 C17 C25 170.67(15) . . . . ?
Zr1 C16 C17 C25 -112.86(16) . . . . ?
C23 C16 C17 Zr1 -76.47(11) . . . . ?
C16 C17 C18 C24 4.46(18) . . . . ?
C25 C17 C18 C24 -170.90(15) . . . . ?
Zr1 C17 C18 C24 68.38(11) . . . . ?
C16 C17 C18 C26 174.45(15) . . . . ?
C25 C17 C18 C26 -0.9(3) . . . . ?
Zr1 C17 C18 C26 -121.63(15) . . . . ?
C16 C17 C18 Zr1 -63.92(11) . . . . ?
C25 C17 C18 Zr1 120.72(17) . . . . ?
C24 C19 C20 C21 7.2(2) . . . . ?
C27 C19 C20 C21 -167.53(16) . . . . ?
C24 C19 C20 C28 -174.63(16) . . . . ?
C27 C19 C20 C28 10.6(2) . . . . ?
C19 C20 C21 C22 -3.9(3) . . . . ?
C28 C20 C21 C22 177.92(16) . . . . ?
C19 C20 C21 C30 172.03(16) . . . . ?
C28 C20 C21 C30 -6.1(2) . . . . ?
C20 C21 C22 C23 -1.8(2) . . . . ?
C30 C21 C22 C23 -177.67(15) . . . . ?
C20 C21 C22 C31 172.19(15) . . . . ?
C30 C21 C22 C31 -3.7(2) . . . . ?
C21 C22 C23 C16 176.89(16) . . . . ?
C31 C22 C23 C16 2.6(3) . . . . ?
C21 C22 C23 C24 4.0(2) . . . . ?
C31 C22 C23 C24 -170.27(14) . . . . ?
C21 C22 C23 Zr1 -96.51(16) . . . . ?
C31 C22 C23 Zr1 89.25(16) . . . . ?
C17 C16 C23 C22 -170.56(16) . . . . ?
Zr1 C16 C23 C22 114.88(17) . . . . ?
C17 C16 C23 C24 3.07(18) . . . . ?
Zr1 C16 C23 C24 -71.48(11) . . . . ?
C17 C16 C23 Zr1 74.56(11) . . . . ?
C20 C19 C24 C23 -4.9(2) . . . . ?
C27 C19 C24 C23 169.78(15) . . . . ?
C20 C19 C24 C18 -177.92(17) . . . . ?
C27 C19 C24 C18 -3.2(3) . . . . ?
C20 C19 C24 Zr1 80.08(19) . . . . ?
C27 C19 C24 Zr1 -105.20(17) . . . . ?
C22 C23 C24 C19 -0.6(2) . . . . ?
C16 C23 C24 C19 -174.99(14) . . . . ?
Zr1 C23 C24 C19 123.27(14) . . . . ?
C22 C23 C24 C18 174.00(14) . . . . ?
C16 C23 C24 C18 -0.37(18) . . . . ?
Zr1 C23 C24 C18 -62.10(11) . . . . ?
C22 C23 C24 Zr1 -123.90(15) . . . . ?
C16 C23 C24 Zr1 61.73(11) . . . . ?
C17 C18 C24 C19 171.12(17) . . . . ?
C26 C18 C24 C19 1.8(3) . . . . ?
Zr1 C18 C24 C19 -126.66(18) . . . . ?
C17 C18 C24 C23 -2.49(18) . . . . ?
C26 C18 C24 C23 -171.84(16) . . . . ?
Zr1 C18 C24 C23 59.73(11) . . . . ?
C17 C18 C24 Zr1 -62.22(11) . . . . ?
C26 C18 C24 Zr1 128.43(18) . . . . ?
Zr1 C32 C33 C34 109.23(16) . . . . ?
Zr1 C32 C33 C38 -71.84(18) . . . . ?
C38 C33 C34 C35 1.0(2) . . . . ?
C32 C33 C34 C35 179.99(16) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C36 C37 C38 C33 -1.0(3) . . . . ?
C34 C33 C38 C37 0.2(3) . . . . ?
C32 C33 C38 C37 -178.75(16) . . . . ?
Zr1 C39 C40 C41 83.98(19) . . . . ?
Zr1 C39 C40 C45 -97.02(18) . . . . ?
C45 C40 C41 C42 2.9(2) . . . . ?
C39 C40 C41 C42 -178.08(16) . . . . ?
C40 C41 C42 C43 -1.2(3) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 C40 0.7(3) . . . . ?
C41 C40 C45 C44 -2.6(2) . . . . ?
C39 C40 C45 C44 178.32(16) . . . . ?
C3S C2S C3S C4S -0.23(17) 2 . . . ?
C1S C2S C3S C4S 179.77(17) . . . . ?
C2S C3S C4S C5S 0.5(3) . . . . ?
C3S C4S C5S C4S -0.23(17) . . . 2 ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.054

_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_089ZRT16
_database_code_depnum_ccdc_archive 'CCDC 2058033'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 Zr'
_chemical_formula_sum            'C46 H56 Zr'
_chemical_formula_weight         700.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3118(2)
_cell_length_b                   13.6443(2)
_cell_length_c                   20.5174(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.185(2)
_cell_angle_gamma                90
_cell_volume                     3784.01(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33193
_cell_measurement_theta_min      3.9160
_cell_measurement_theta_max      76.4210

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    2.587
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_T_min  0.88442
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_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 10.5035
_diffrn_reflns_number            75671
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.962
_diffrn_reflns_theta_max         76.937
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7883
_reflns_number_gt                7100
_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 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    
;
SUPERFLIP. 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.3911P] 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         7883
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.15065(12) 0.03977(13) 0.08193(9) 0.0247(3) Uani 1 1 d . . . . .
H1 H 0.1062 0.0585 0.1054 0.030 Uiso 1 1 calc R U . . .
C2 C 0.22794(13) -0.03031(13) 0.10475(9) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.28221(12) -0.03201(12) 0.05891(9) 0.0247(3) Uani 1 1 d . . . . .
C4 C 0.25560(13) 0.06123(13) -0.05813(9) 0.0274(3) Uani 1 1 d . . . . .
C5 C 0.18726(14) 0.11904(14) -0.10594(9) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.10006(14) 0.15532(13) -0.09386(9) 0.0296(4) Uani 1 1 d . . . . .
C7 C 0.08343(13) 0.13780(12) -0.03236(9) 0.0258(3) Uani 1 1 d . . . . .
C8 C 0.15216(11) 0.07693(12) 0.01709(8) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.23572(12) 0.03531(12) 0.00340(8) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.24389(16) -0.09880(15) 0.16486(10) 0.0370(4) Uani 1 1 d . . . . .
H10A H 0.2373 -0.1667 0.1484 0.055 Uiso 1 1 calc R U . . .
H10B H 0.1945 -0.0856 0.1874 0.055 Uiso 1 1 calc R U . . .
H10C H 0.3103 -0.0887 0.1980 0.055 Uiso 1 1 calc R U . . .
C11 C 0.35779(13) -0.10992(13) 0.06142(10) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.3850 -0.1360 0.1090 0.037 Uiso 1 1 calc R U . . .
H11B H 0.4130 -0.0807 0.0490 0.037 Uiso 1 1 calc R U . . .
C12 C 0.35040(16) 0.02984(17) -0.06935(11) 0.0400(5) Uani 1 1 d . . . . .
H12A H 0.3372 -0.0266 -0.1006 0.060 Uiso 1 1 calc R U . . .
H12B H 0.3993 0.0117 -0.0250 0.060 Uiso 1 1 calc R U . . .
H12C H 0.3762 0.0841 -0.0897 0.060 Uiso 1 1 calc R U . . .
C13 C 0.20484(19) 0.14641(18) -0.17250(11) 0.0462(5) Uani 1 1 d . . . . .
H13A H 0.2459 0.2055 -0.1652 0.069 Uiso 1 1 calc R U . . .
H13B H 0.1413 0.1590 -0.2085 0.069 Uiso 1 1 calc R U . . .
H13C H 0.2388 0.0925 -0.1870 0.069 Uiso 1 1 calc R U . . .
C14 C 0.02691(17) 0.21591(17) -0.14936(11) 0.0426(5) Uani 1 1 d . . . . .
H14A H -0.0267 0.2377 -0.1330 0.064 Uiso 1 1 calc R U . . .
H14B H -0.0006 0.1761 -0.1910 0.064 Uiso 1 1 calc R U . . .
H14C H 0.0606 0.2732 -0.1600 0.064 Uiso 1 1 calc R U . . .
C15 C -0.00568(13) 0.17516(15) -0.01620(10) 0.0338(4) Uani 1 1 d . . . . .
H15A H -0.0132 0.2456 -0.0257 0.051 Uiso 1 1 calc R U . . .
H15B H 0.0033 0.1634 0.0326 0.051 Uiso 1 1 calc R U . . .
H15C H -0.0650 0.1407 -0.0450 0.051 Uiso 1 1 calc R U . . .
C16 C 0.28584(14) 0.29205(14) 0.18725(10) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.2832 0.3510 0.1621 0.036 Uiso 1 1 calc R U . . .
C17 C 0.37200(13) 0.24637(15) 0.23046(10) 0.0333(4) Uani 1 1 d . . . . .
C18 C 0.34634(14) 0.15735(15) 0.25542(10) 0.0323(4) Uani 1 1 d . . . . .
C19 C 0.16970(15) 0.08911(15) 0.24862(10) 0.0340(4) Uani 1 1 d . . . . .
C20 C 0.07047(15) 0.11047(16) 0.21929(11) 0.0375(4) Uani 1 1 d . . . . .
C21 C 0.03520(14) 0.19291(17) 0.17391(10) 0.0381(5) Uani 1 1 d . . . . .
C22 C 0.10038(14) 0.25587(15) 0.15956(9) 0.0325(4) Uani 1 1 d . . . . .
C23 C 0.20348(12) 0.23442(13) 0.18784(9) 0.0260(3) Uani 1 1 d . . . . .
C24 C 0.24010(13) 0.15093(13) 0.23128(9) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.47240(15) 0.29475(18) 0.25237(13) 0.0462(5) Uani 1 1 d . . . . .
H25A H 0.4816 0.3287 0.2128 0.069 Uiso 1 1 calc R U . . .
H25B H 0.5239 0.2448 0.2694 0.069 Uiso 1 1 calc R U . . .
H25C H 0.4769 0.3422 0.2892 0.069 Uiso 1 1 calc R U . . .
C26 C 0.42064(16) 0.0963(2) 0.30938(11) 0.0456(5) Uani 1 1 d . . . . .
H26A H 0.4859 0.1011 0.3027 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3998 0.0267 0.3037 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2045(2) 0.00992(19) 0.30295(12) 0.0512(6) Uani 1 1 d . . . . .
H27A H 0.1983 0.0333 0.3465 0.077 Uiso 1 1 calc R U . . .
H27B H 0.2738 -0.0059 0.3097 0.077 Uiso 1 1 calc R U . . .
H27C H 0.1638 -0.0489 0.2878 0.077 Uiso 1 1 calc R U . . .
C28 C -0.00598(19) 0.0491(2) 0.23718(15) 0.0568(7) Uani 1 1 d . . . . .
H28A H 0.0275 0.0023 0.2736 0.085 Uiso 1 1 calc R U . . .
H28B H -0.0462 0.0134 0.1961 0.085 Uiso 1 1 calc R U . . .
H28C H -0.0487 0.0920 0.2534 0.085 Uiso 1 1 calc R U . . .
C29 C -0.07490(16) 0.2107(3) 0.14417(14) 0.0623(8) Uani 1 1 d . . . . .
H29A H -0.0982 0.2414 0.1792 0.093 Uiso 1 1 calc R U . . .
H29B H -0.1092 0.1482 0.1299 0.093 Uiso 1 1 calc R U . . .
H29C H -0.0888 0.2542 0.1041 0.093 Uiso 1 1 calc R U . . .
C30 C 0.07288(18) 0.35247(16) 0.12238(12) 0.0435(5) Uani 1 1 d . . . . .
H30A H 0.0038 0.3502 0.0922 0.065 Uiso 1 1 calc R U . . .
H30B H 0.1158 0.3647 0.0946 0.065 Uiso 1 1 calc R U . . .
H30C H 0.0812 0.4053 0.1562 0.065 Uiso 1 1 calc R U . . .
C31 C 0.31215(16) -0.19365(15) 0.01178(12) 0.0426(5) Uani 1 1 d . . . . .
H31A H 0.2581 -0.2232 0.0244 0.064 Uiso 1 1 calc R U . . .
H31B H 0.3628 -0.2433 0.0145 0.064 Uiso 1 1 calc R U . . .
H31C H 0.2863 -0.1682 -0.0354 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4301(2) 0.1306(3) 0.38289(13) 0.0672(8) Uani 1 1 d . . . . .
H32A H 0.4512 0.1993 0.3887 0.101 Uiso 1 1 calc R U . . .
H32B H 0.4792 0.0900 0.4167 0.101 Uiso 1 1 calc R U . . .
H32C H 0.3660 0.1242 0.3900 0.101 Uiso 1 1 calc R U . . .
C33 C 0.31744(15) 0.26158(14) 0.04824(11) 0.0344(4) Uani 1 1 d . . . . .
H33A H 0.3899 0.2695 0.0601 0.041 Uiso 1 1 calc R U . . .
H33B H 0.2948 0.2301 0.0022 0.041 Uiso 1 1 calc R U . . .
C34 C 0.27794(15) 0.36290(14) 0.03538(10) 0.0336(4) Uani 1 1 d . . . . .
C35 C 0.18410(17) 0.38156(16) -0.01187(12) 0.0424(5) Uani 1 1 d . . . . .
H35 H 0.1463 0.3286 -0.0374 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1447(2) 0.47521(18) -0.02252(14) 0.0547(6) Uani 1 1 d . . . . .
H36 H 0.0803 0.4852 -0.0546 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1978(2) 0.55408(17) 0.01285(15) 0.0595(7) Uani 1 1 d . . . . .
H37 H 0.1703 0.6182 0.0057 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2916(2) 0.53833(17) 0.05880(15) 0.0587(7) Uani 1 1 d . . . . .
H38 H 0.3293 0.5921 0.0832 0.070 Uiso 1 1 calc R U . . .
C39 C 0.33111(17) 0.44447(16) 0.06959(13) 0.0469(5) Uani 1 1 d . . . . .
H39 H 0.3961 0.4353 0.1011 0.056 Uiso 1 1 calc R U . . .
C40 C 0.45818(12) 0.07890(14) 0.14233(10) 0.0309(4) Uani 1 1 d . . . . .
H40A H 0.4589 0.0166 0.1673 0.037 Uiso 1 1 calc R U . . .
H40B H 0.4592 0.0598 0.0960 0.037 Uiso 1 1 calc R U . . .
C41 C 0.55739(14) 0.12227(16) 0.17688(11) 0.0365(4) Uani 1 1 d . . . . .
C42 C 0.59312(15) 0.19957(17) 0.14771(13) 0.0441(5) Uani 1 1 d . . . . .
H42 H 0.5521 0.2275 0.1056 0.053 Uiso 1 1 calc R U . . .
C43 C 0.68798(17) 0.2369(2) 0.17905(16) 0.0581(7) Uani 1 1 d . . . . .
H43 H 0.7109 0.2899 0.1584 0.070 Uiso 1 1 calc R U . . .
C44 C 0.74858(17) 0.1970(2) 0.24001(16) 0.0641(9) Uani 1 1 d . . . . .
H44 H 0.8129 0.2230 0.2616 0.077 Uiso 1 1 calc R U . . .
C45 C 0.71589(17) 0.1199(2) 0.26944(15) 0.0615(8) Uani 1 1 d . . . . .
H45 H 0.7579 0.0922 0.3113 0.074 Uiso 1 1 calc R U . . .
C46 C 0.62146(15) 0.0819(2) 0.23833(12) 0.0469(5) Uani 1 1 d . . . . .
H46 H 0.6000 0.0278 0.2589 0.056 Uiso 1 1 calc R U . . .
Zr1 Zr 0.29982(2) 0.14136(2) 0.12242(2) 0.02090(5) 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 1.420(2) . ?
C1 C8 1.431(2) . ?
C1 Zr1 2.4501(16) . ?
C2 C3 1.403(2) . ?
C2 C10 1.504(2) . ?
C2 Zr1 2.5359(17) . ?
C3 C9 1.444(2) . ?
C3 C11 1.505(2) . ?
C3 Zr1 2.6723(17) . ?
C4 C5 1.382(3) . ?
C4 C9 1.427(2) . ?
C4 C12 1.511(3) . ?
C5 C6 1.438(3) . ?
C5 C13 1.515(3) . ?
C6 C7 1.380(3) . ?
C6 C14 1.514(2) . ?
C7 C8 1.425(2) . ?
C7 C15 1.508(2) . ?
C8 C9 1.433(2) . ?
C8 Zr1 2.6282(16) . ?
C9 Zr1 2.7251(16) . ?
C11 C31 1.527(3) . ?
C16 C17 1.406(3) . ?
C16 C23 1.420(3) . ?
C16 Zr1 2.4922(18) . ?
C17 C18 1.413(3) . ?
C17 C25 1.509(3) . ?
C17 Zr1 2.5551(18) . ?
C18 C24 1.439(3) . ?
C18 C26 1.509(3) . ?
C18 Zr1 2.5968(18) . ?
C19 C20 1.379(3) . ?
C19 C24 1.445(3) . ?
C19 C27 1.514(3) . ?
C20 C21 1.441(3) . ?
C20 C28 1.515(3) . ?
C21 C22 1.370(3) . ?
C21 C29 1.511(3) . ?
C22 C23 1.427(2) . ?
C22 C30 1.509(3) . ?
C23 C24 1.435(3) . ?
C23 Zr1 2.5555(17) . ?
C24 Zr1 2.6440(18) . ?
C26 C32 1.542(3) . ?
C33 C34 1.484(3) . ?
C33 Zr1 2.3071(19) . ?
C34 C35 1.397(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.385(3) . ?
C36 C37 1.378(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.388(3) . ?
C40 C41 1.486(2) . ?
C40 Zr1 2.3284(17) . ?
C41 C42 1.391(3) . ?
C41 C46 1.405(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.378(5) . ?
C44 C45 1.371(5) . ?
C45 C46 1.391(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 107.28(15) . . ?
C2 C1 Zr1 76.80(9) . . ?
C8 C1 Zr1 80.62(9) . . ?
C3 C2 C1 109.45(15) . . ?
C3 C2 C10 124.84(17) . . ?
C1 C2 C10 125.50(17) . . ?
C3 C2 Zr1 79.82(10) . . ?
C1 C2 Zr1 70.16(9) . . ?
C10 C2 Zr1 120.77(12) . . ?
C2 C3 C9 107.76(15) . . ?
C2 C3 C11 122.59(16) . . ?
C9 C3 C11 128.01(16) . . ?
C2 C3 Zr1 69.07(10) . . ?
C9 C3 Zr1 76.51(9) . . ?
C11 C3 Zr1 131.06(11) . . ?
C5 C4 C9 117.97(16) . . ?
C5 C4 C12 121.01(17) . . ?
C9 C4 C12 120.98(16) . . ?
C4 C5 C6 121.74(17) . . ?
C4 C5 C13 119.48(19) . . ?
C6 C5 C13 118.78(18) . . ?
C7 C6 C5 121.22(16) . . ?
C7 C6 C14 119.86(18) . . ?
C5 C6 C14 118.90(18) . . ?
C6 C7 C8 117.77(16) . . ?
C6 C7 C15 123.71(16) . . ?
C8 C7 C15 118.44(16) . . ?
C7 C8 C1 130.61(16) . . ?
C7 C8 C9 121.12(15) . . ?
C1 C8 C9 108.09(14) . . ?
C7 C8 Zr1 124.81(11) . . ?
C1 C8 Zr1 66.90(9) . . ?
C9 C8 Zr1 78.25(9) . . ?
C4 C9 C8 119.81(15) . . ?
C4 C9 C3 132.95(16) . . ?
C8 C9 C3 107.19(15) . . ?
C4 C9 Zr1 123.71(11) . . ?
C8 C9 Zr1 70.77(9) . . ?
C3 C9 Zr1 72.48(9) . . ?
C3 C11 C31 111.13(15) . . ?
C17 C16 C23 107.91(17) . . ?
C17 C16 Zr1 76.31(11) . . ?
C23 C16 Zr1 76.12(10) . . ?
C16 C17 C18 109.34(16) . . ?
C16 C17 C25 123.1(2) . . ?
C18 C17 C25 127.12(19) . . ?
C16 C17 Zr1 71.38(10) . . ?
C18 C17 Zr1 75.72(11) . . ?
C25 C17 Zr1 125.28(13) . . ?
C17 C18 C24 107.38(16) . . ?
C17 C18 C26 122.43(19) . . ?
C24 C18 C26 129.0(2) . . ?
C17 C18 Zr1 72.46(11) . . ?
C24 C18 Zr1 75.88(10) . . ?
C26 C18 Zr1 126.87(13) . . ?
C20 C19 C24 118.06(19) . . ?
C20 C19 C27 120.9(2) . . ?
C24 C19 C27 120.71(19) . . ?
C19 C20 C21 122.58(19) . . ?
C19 C20 C28 120.0(2) . . ?
C21 C20 C28 117.4(2) . . ?
C22 C21 C20 120.64(18) . . ?
C22 C21 C29 120.4(2) . . ?
C20 C21 C29 118.9(2) . . ?
C21 C22 C23 118.05(19) . . ?
C21 C22 C30 125.01(18) . . ?
C23 C22 C30 116.60(19) . . ?
C16 C23 C22 129.28(18) . . ?
C16 C23 C24 108.06(15) . . ?
C22 C23 C24 122.21(17) . . ?
C16 C23 Zr1 71.23(10) . . ?
C22 C23 Zr1 123.54(12) . . ?
C24 C23 Zr1 77.40(10) . . ?
C23 C24 C18 107.12(16) . . ?
C23 C24 C19 118.31(17) . . ?
C18 C24 C19 133.96(18) . . ?
C23 C24 Zr1 70.61(10) . . ?
C18 C24 Zr1 72.27(10) . . ?
C19 C24 Zr1 128.62(12) . . ?
C18 C26 C32 111.36(19) . . ?
C34 C33 Zr1 131.44(14) . . ?
C35 C34 C39 116.31(19) . . ?
C35 C34 C33 121.07(18) . . ?
C39 C34 C33 122.62(19) . . ?
C36 C35 C34 121.8(2) . . ?
C37 C36 C35 120.8(2) . . ?
C36 C37 C38 118.8(2) . . ?
C37 C38 C39 120.4(2) . . ?
C38 C39 C34 121.9(2) . . ?
C41 C40 Zr1 131.34(13) . . ?
C42 C41 C46 117.4(2) . . ?
C42 C41 C40 121.7(2) . . ?
C46 C41 C40 120.8(2) . . ?
C41 C42 C43 121.2(3) . . ?
C44 C43 C42 120.1(3) . . ?
C45 C44 C43 119.9(2) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C41 121.0(3) . . ?
C33 Zr1 C40 93.72(7) . . ?
C33 Zr1 C1 116.78(6) . . ?
C40 Zr1 C1 122.81(6) . . ?
C33 Zr1 C16 79.10(7) . . ?
C40 Zr1 C16 116.90(6) . . ?
C1 Zr1 C16 115.71(6) . . ?
C33 Zr1 C2 133.59(6) . . ?
C40 Zr1 C2 90.73(6) . . ?
C1 Zr1 C2 33.04(6) . . ?
C16 Zr1 C2 137.59(6) . . ?
C33 Zr1 C23 100.84(6) . . ?
C40 Zr1 C23 138.74(6) . . ?
C1 Zr1 C23 84.19(6) . . ?
C16 Zr1 C23 32.65(6) . . ?
C2 Zr1 C23 105.69(6) . . ?
C33 Zr1 C17 94.19(7) . . ?
C40 Zr1 C17 87.72(6) . . ?
C1 Zr1 C17 132.08(6) . . ?
C16 Zr1 C17 32.31(6) . . ?
C2 Zr1 C17 132.17(6) . . ?
C23 Zr1 C17 53.12(6) . . ?
C33 Zr1 C18 125.99(7) . . ?
C40 Zr1 C18 87.00(6) . . ?
C1 Zr1 C18 107.32(6) . . ?
C16 Zr1 C18 53.68(6) . . ?
C2 Zr1 C18 100.35(6) . . ?
C23 Zr1 C18 53.32(6) . . ?
C17 Zr1 C18 31.82(7) . . ?
C33 Zr1 C8 85.87(6) . . ?
C40 Zr1 C8 119.68(6) . . ?
C1 Zr1 C8 32.48(5) . . ?
C16 Zr1 C8 122.07(6) . . ?
C2 Zr1 C8 52.75(5) . . ?
C23 Zr1 C8 99.86(5) . . ?
C17 Zr1 C8 152.57(6) . . ?
C18 Zr1 C8 138.71(6) . . ?
C33 Zr1 C24 131.14(6) . . ?
C40 Zr1 C24 115.85(6) . . ?
C1 Zr1 C24 80.03(6) . . ?
C16 Zr1 C24 53.38(6) . . ?
C2 Zr1 C24 86.44(6) . . ?
C23 Zr1 C24 31.99(6) . . ?
C17 Zr1 C24 52.43(6) . . ?
C18 Zr1 C24 31.85(6) . . ?
C8 Zr1 C24 108.38(5) . . ?
C33 Zr1 C3 108.72(6) . . ?
C40 Zr1 C3 72.06(6) . . ?
C1 Zr1 C3 53.26(5) . . ?
C16 Zr1 C3 168.31(6) . . ?
C2 Zr1 C3 31.11(5) . . ?
C23 Zr1 C3 135.66(6) . . ?
C17 Zr1 C3 149.98(6) . . ?
C18 Zr1 C3 122.50(6) . . ?
C8 Zr1 C3 51.79(5) . . ?
C24 Zr1 C3 116.79(6) . . ?
C33 Zr1 C9 82.18(6) . . ?
C40 Zr1 C9 89.11(6) . . ?
C1 Zr1 C9 52.88(5) . . ?
C16 Zr1 C9 148.64(6) . . ?
C2 Zr1 C9 51.70(5) . . ?
C23 Zr1 C9 130.82(5) . . ?
C17 Zr1 C9 175.02(6) . . ?
C18 Zr1 C9 151.74(6) . . ?
C8 Zr1 C9 30.98(5) . . ?
C24 Zr1 C9 132.54(5) . . ?
C3 Zr1 C9 31.02(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 4.69(19) . . . . ?
Zr1 C1 C2 C3 -70.93(12) . . . . ?
C8 C1 C2 C10 -170.13(16) . . . . ?
Zr1 C1 C2 C10 114.25(17) . . . . ?
C8 C1 C2 Zr1 75.62(11) . . . . ?
C1 C2 C3 C9 -2.77(19) . . . . ?
C10 C2 C3 C9 172.09(16) . . . . ?
Zr1 C2 C3 C9 -67.36(11) . . . . ?
C1 C2 C3 C11 -169.25(15) . . . . ?
C10 C2 C3 C11 5.6(3) . . . . ?
Zr1 C2 C3 C11 126.16(15) . . . . ?
C1 C2 C3 Zr1 64.59(12) . . . . ?
C10 C2 C3 Zr1 -120.55(17) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C12 C4 C5 C6 -175.53(18) . . . . ?
C9 C4 C5 C13 -178.82(17) . . . . ?
C12 C4 C5 C13 3.6(3) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C13 C5 C6 C7 -175.91(18) . . . . ?
C4 C5 C6 C14 -178.30(18) . . . . ?
C13 C5 C6 C14 2.6(3) . . . . ?
C5 C6 C7 C8 -4.2(3) . . . . ?
C14 C6 C7 C8 177.39(17) . . . . ?
C5 C6 C7 C15 179.02(17) . . . . ?
C14 C6 C7 C15 0.6(3) . . . . ?
C6 C7 C8 C1 -174.45(17) . . . . ?
C15 C7 C8 C1 2.5(3) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C15 C7 C8 C9 176.99(15) . . . . ?
C6 C7 C8 Zr1 97.47(17) . . . . ?
C15 C7 C8 Zr1 -85.54(18) . . . . ?
C2 C1 C8 C7 170.23(17) . . . . ?
Zr1 C1 C8 C7 -116.86(18) . . . . ?
C2 C1 C8 C9 -4.77(18) . . . . ?
Zr1 C1 C8 C9 68.14(12) . . . . ?
C2 C1 C8 Zr1 -72.92(11) . . . . ?
C5 C4 C9 C8 -6.1(2) . . . . ?
C12 C4 C9 C8 171.47(17) . . . . ?
C5 C4 C9 C3 170.87(17) . . . . ?
C12 C4 C9 C3 -11.6(3) . . . . ?
C5 C4 C9 Zr1 -91.86(18) . . . . ?
C12 C4 C9 Zr1 85.7(2) . . . . ?
C7 C8 C9 C4 5.2(2) . . . . ?
C1 C8 C9 C4 -179.22(15) . . . . ?
Zr1 C8 C9 C4 -118.53(15) . . . . ?
C7 C8 C9 C3 -172.46(15) . . . . ?
C1 C8 C9 C3 3.10(18) . . . . ?
Zr1 C8 C9 C3 63.79(11) . . . . ?
C7 C8 C9 Zr1 123.75(15) . . . . ?
C1 C8 C9 Zr1 -60.69(11) . . . . ?
C2 C3 C9 C4 -177.48(18) . . . . ?
C11 C3 C9 C4 -12.0(3) . . . . ?
Zr1 C3 C9 C4 120.08(19) . . . . ?
C2 C3 C9 C8 -0.23(18) . . . . ?
C11 C3 C9 C8 165.28(16) . . . . ?
Zr1 C3 C9 C8 -62.67(11) . . . . ?
C2 C3 C9 Zr1 62.44(11) . . . . ?
C11 C3 C9 Zr1 -132.05(17) . . . . ?
C2 C3 C11 C31 94.1(2) . . . . ?
C9 C3 C11 C31 -69.5(2) . . . . ?
Zr1 C3 C11 C31 -176.25(14) . . . . ?
C23 C16 C17 C18 3.4(2) . . . . ?
Zr1 C16 C17 C18 -66.79(13) . . . . ?
C23 C16 C17 C25 -169.24(17) . . . . ?
Zr1 C16 C17 C25 120.52(18) . . . . ?
C23 C16 C17 Zr1 70.23(12) . . . . ?
C16 C17 C18 C24 -4.5(2) . . . . ?
C25 C17 C18 C24 167.83(18) . . . . ?
Zr1 C17 C18 C24 -68.47(13) . . . . ?
C16 C17 C18 C26 -173.00(18) . . . . ?
C25 C17 C18 C26 -0.7(3) . . . . ?
Zr1 C17 C18 C26 123.01(18) . . . . ?
C16 C17 C18 Zr1 63.99(13) . . . . ?
C25 C17 C18 Zr1 -123.7(2) . . . . ?
C24 C19 C20 C21 -1.7(3) . . . . ?
C27 C19 C20 C21 172.16(19) . . . . ?
C24 C19 C20 C28 -178.61(18) . . . . ?
C27 C19 C20 C28 -4.8(3) . . . . ?
C19 C20 C21 C22 -1.9(3) . . . . ?
C28 C20 C21 C22 175.12(19) . . . . ?
C19 C20 C21 C29 -180.0(2) . . . . ?
C28 C20 C21 C29 -2.9(3) . . . . ?
C20 C21 C22 C23 3.3(3) . . . . ?
C29 C21 C22 C23 -178.72(19) . . . . ?
C20 C21 C22 C30 -169.79(19) . . . . ?
C29 C21 C22 C30 8.2(3) . . . . ?
C17 C16 C23 C22 171.23(18) . . . . ?
Zr1 C16 C23 C22 -118.42(18) . . . . ?
C17 C16 C23 C24 -1.0(2) . . . . ?
Zr1 C16 C23 C24 69.32(12) . . . . ?
C17 C16 C23 Zr1 -70.36(13) . . . . ?
C21 C22 C23 C16 -172.47(18) . . . . ?
C30 C22 C23 C16 1.2(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C30 C22 C23 C24 172.45(17) . . . . ?
C21 C22 C23 Zr1 95.05(19) . . . . ?
C30 C22 C23 Zr1 -91.32(19) . . . . ?
C16 C23 C24 C18 -1.7(2) . . . . ?
C22 C23 C24 C18 -174.61(16) . . . . ?
Zr1 C23 C24 C18 63.49(12) . . . . ?
C16 C23 C24 C19 170.63(16) . . . . ?
C22 C23 C24 C19 -2.3(3) . . . . ?
Zr1 C23 C24 C19 -124.19(15) . . . . ?
C16 C23 C24 Zr1 -65.18(12) . . . . ?
C22 C23 C24 Zr1 121.89(16) . . . . ?
C17 C18 C24 C23 3.8(2) . . . . ?
C26 C18 C24 C23 171.27(19) . . . . ?
Zr1 C18 C24 C23 -62.40(12) . . . . ?
C17 C18 C24 C19 -166.84(19) . . . . ?
C26 C18 C24 C19 0.7(4) . . . . ?
Zr1 C18 C24 C19 127.0(2) . . . . ?
C17 C18 C24 Zr1 66.15(13) . . . . ?
C26 C18 C24 Zr1 -126.3(2) . . . . ?
C20 C19 C24 C23 3.6(3) . . . . ?
C27 C19 C24 C23 -170.22(18) . . . . ?
C20 C19 C24 C18 173.4(2) . . . . ?
C27 C19 C24 C18 -0.4(3) . . . . ?
C20 C19 C24 Zr1 -83.4(2) . . . . ?
C27 C19 C24 Zr1 102.8(2) . . . . ?
C17 C18 C26 C32 86.2(3) . . . . ?
C24 C18 C26 C32 -79.6(3) . . . . ?
Zr1 C18 C26 C32 177.99(18) . . . . ?
Zr1 C33 C34 C35 -86.2(3) . . . . ?
Zr1 C33 C34 C39 93.4(3) . . . . ?
C39 C34 C35 C36 -2.1(4) . . . . ?
C33 C34 C35 C36 177.5(2) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C35 C34 C39 C38 2.0(4) . . . . ?
C33 C34 C39 C38 -177.6(2) . . . . ?
Zr1 C40 C41 C42 -69.3(3) . . . . ?
Zr1 C40 C41 C46 115.1(2) . . . . ?
C46 C41 C42 C43 -1.4(3) . . . . ?
C40 C41 C42 C43 -177.15(19) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C42 C41 C46 C45 1.7(3) . . . . ?
C40 C41 C46 C45 177.5(2) . . . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.053

_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_087ZRT15
_database_code_depnum_ccdc_archive 'CCDC 2058034'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Br2 Zr'
_chemical_formula_sum            'C30 H38 Br2 Zr'
_chemical_formula_weight         649.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.49280(10)
_cell_length_b                   14.83150(10)
_cell_length_c                   14.58980(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.31
_cell_angle_gamma                90
_cell_volume                     2674.90(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38092
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.415
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  1.000
_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            11942
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.119
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6098
_reflns_number_gt                5374
_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)+(0.0371P)²+0.9748P] 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         6098
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.89241(17) 0.85664(15) 0.31741(16) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.8547 0.9105 0.2979 0.026 Uiso 1 1 calc R U . . .
C2 C 0.86229(18) 0.79391(16) 0.38157(15) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.93392(18) 0.71862(15) 0.38651(15) 0.0225(5) Uani 1 1 d . . . . .
C4 C 1.11437(17) 0.69513(15) 0.31559(16) 0.0236(5) Uani 1 1 d . . . . .
C5 C 1.17772(17) 0.73541(16) 0.25730(16) 0.0255(5) Uani 1 1 d . . . . .
C6 C 1.15145(17) 0.82164(16) 0.21537(16) 0.0248(5) Uani 1 1 d . . . . .
C7 C 1.05963(17) 0.86776(15) 0.23026(16) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.98983(16) 0.82518(14) 0.28665(15) 0.0196(4) Uani 1 1 d . . . . .
C9 C 1.01681(17) 0.73990(15) 0.33031(15) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.77291(19) 0.80886(19) 0.43890(17) 0.0312(5) Uani 1 1 d . . . . .
H10A H 0.8042 0.8253 0.5022 0.047 Uiso 1 1 calc R U . . .
H10B H 0.7305 0.7534 0.4402 0.047 Uiso 1 1 calc R U . . .
H10C H 0.7258 0.8576 0.4116 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9284(2) 0.63868(17) 0.44862(17) 0.0316(5) Uani 1 1 d . . . . .
H11A H 0.8615 0.6414 0.4763 0.047 Uiso 1 1 calc R U . . .
H11B H 0.9908 0.6393 0.4978 0.047 Uiso 1 1 calc R U . . .
H11C H 0.9293 0.5831 0.4124 0.047 Uiso 1 1 calc R U . . .
C12 C 1.1456(2) 0.60691(17) 0.36365(19) 0.0339(6) Uani 1 1 d . . . . .
H12A H 1.1035 0.5579 0.3310 0.051 Uiso 1 1 calc R U . . .
H12B H 1.1306 0.6098 0.4277 0.051 Uiso 1 1 calc R U . . .
H12C H 1.2229 0.5958 0.3635 0.051 Uiso 1 1 calc R U . . .
C13 C 1.27934(19) 0.68815(19) 0.2368(2) 0.0353(6) Uani 1 1 d . . . . .
H13A H 1.3426 0.7140 0.2756 0.053 Uiso 1 1 calc R U . . .
H13B H 1.2866 0.6963 0.1714 0.053 Uiso 1 1 calc R U . . .
H13C H 1.2745 0.6237 0.2504 0.053 Uiso 1 1 calc R U . . .
C14 C 1.2276(2) 0.86357(19) 0.1552(2) 0.0353(6) Uani 1 1 d . . . . .
H14A H 1.1983 0.9216 0.1312 0.053 Uiso 1 1 calc R U . . .
H14B H 1.2351 0.8232 0.1034 0.053 Uiso 1 1 calc R U . . .
H14C H 1.2987 0.8730 0.1923 0.053 Uiso 1 1 calc R U . . .
C15 C 1.03534(19) 0.96376(16) 0.19816(18) 0.0287(5) Uani 1 1 d . . . . .
H15A H 1.0940 1.0035 0.2257 0.043 Uiso 1 1 calc R U . . .
H15B H 0.9671 0.9834 0.2175 0.043 Uiso 1 1 calc R U . . .
H15C H 1.0292 0.9665 0.1305 0.043 Uiso 1 1 calc R U . . .
C16 C 0.78699(17) 0.84639(14) 0.10824(15) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.8345 0.8964 0.1206 0.024 Uiso 1 1 calc R U . . .
C17 C 0.68908(17) 0.83279(14) 0.14518(15) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.64531(17) 0.74802(15) 0.11452(15) 0.0203(4) Uani 1 1 d . . . . .
C19 C 0.71030(18) 0.62719(14) 0.00280(16) 0.0218(4) Uani 1 1 d . . . . .
C20 C 0.79060(19) 0.61071(15) -0.05065(15) 0.0240(5) Uani 1 1 d . . . . .
C21 C 0.87606(18) 0.67489(16) -0.05687(15) 0.0242(5) Uani 1 1 d . . . . .
C22 C 0.88167(17) 0.75477(16) -0.00906(15) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.80156(17) 0.77190(14) 0.04945(15) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.71547(16) 0.70922(15) 0.05468(15) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.63597(19) 0.89987(16) 0.20159(17) 0.0275(5) Uani 1 1 d . . . . .
H25A H 0.5692 0.9222 0.1650 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6853 0.9505 0.2185 0.041 Uiso 1 1 calc R U . . .
H25C H 0.6188 0.8706 0.2579 0.041 Uiso 1 1 calc R U . . .
C26 C 0.53502(17) 0.71675(17) 0.13079(17) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.5068 0.7579 0.1741 0.042 Uiso 1 1 calc R U . . .
H26B H 0.5404 0.6558 0.1570 0.042 Uiso 1 1 calc R U . . .
H26C H 0.4861 0.7162 0.0719 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6195(2) 0.56165(16) 0.0092(2) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.6288 0.5084 -0.0286 0.049 Uiso 1 1 calc R U . . .
H27B H 0.5502 0.5905 -0.0135 0.049 Uiso 1 1 calc R U . . .
H27C H 0.6204 0.5434 0.0738 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7930(2) 0.52322(17) -0.10278(18) 0.0351(6) Uani 1 1 d . . . . .
H28A H 0.8552 0.5231 -0.1368 0.053 Uiso 1 1 calc R U . . .
H28B H 0.7994 0.4728 -0.0589 0.053 Uiso 1 1 calc R U . . .
H28C H 0.7261 0.5169 -0.1465 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9633(2) 0.65023(19) -0.11464(18) 0.0350(6) Uani 1 1 d . . . . .
H29A H 1.0088 0.7030 -0.1209 0.053 Uiso 1 1 calc R U . . .
H29B H 0.9295 0.6303 -0.1761 0.053 Uiso 1 1 calc R U . . .
H29C H 1.0078 0.6014 -0.0842 0.053 Uiso 1 1 calc R U . . .
C30 C 0.96816(19) 0.82506(18) -0.01350(17) 0.0315(5) Uani 1 1 d . . . . .
H30A H 1.0325 0.8094 0.0303 0.047 Uiso 1 1 calc R U . . .
H30B H 0.9412 0.8841 0.0028 0.047 Uiso 1 1 calc R U . . .
H30C H 0.9869 0.8273 -0.0764 0.047 Uiso 1 1 calc R U . . .
Br1 Br 0.69760(2) 0.62201(2) 0.29769(2) 0.02853(7) Uani 1 1 d . . . . .
Br2 Br 0.93745(2) 0.59199(2) 0.16645(2) 0.02464(7) Uani 1 1 d . . . . .
Zr1 Zr 0.82977(2) 0.72469(2) 0.22106(2) 0.01643(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
C1 C2 1.409(3) . ?
C1 C8 1.435(3) . ?
C1 Zr1 2.470(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.426(3) . ?
C2 C10 1.505(3) . ?
C2 Zr1 2.535(2) . ?
C3 C9 1.445(3) . ?
C3 C11 1.500(3) . ?
C3 Zr1 2.573(2) . ?
C4 C5 1.379(3) . ?
C4 C9 1.431(3) . ?
C4 C12 1.509(3) . ?
C5 C6 1.435(3) . ?
C5 C13 1.517(3) . ?
C6 C7 1.380(3) . ?
C6 C14 1.518(3) . ?
C7 C8 1.429(3) . ?
C7 C15 1.516(3) . ?
C8 C9 1.434(3) . ?
C8 Zr1 2.566(2) . ?
C9 Zr1 2.641(2) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.420(3) . ?
C16 C23 1.426(3) . ?
C16 Zr1 2.449(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(3) . ?
C17 C25 1.505(3) . ?
C17 Zr1 2.515(2) . ?
C18 C24 1.443(3) . ?
C18 C26 1.505(3) . ?
C18 Zr1 2.610(2) . ?
C19 C20 1.378(3) . ?
C19 C24 1.429(3) . ?
C19 C27 1.507(3) . ?
C20 C21 1.443(3) . ?
C20 C28 1.507(3) . ?
C21 C22 1.371(3) . ?
C21 C29 1.515(3) . ?
C22 C23 1.429(3) . ?
C22 C30 1.510(3) . ?
C23 C24 1.432(3) . ?
C23 Zr1 2.575(2) . ?
C24 Zr1 2.642(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Br1 Zr1 2.6134(3) . ?
Br2 Zr1 2.5745(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 108.24(19) . . ?
C2 C1 Zr1 76.22(12) . . ?
C8 C1 Zr1 77.15(12) . . ?
C2 C1 H1 125.9 . . ?
C8 C1 H1 125.9 . . ?
Zr1 C1 H1 113.1 . . ?
C1 C2 C3 108.95(19) . . ?
C1 C2 C10 124.2(2) . . ?
C3 C2 C10 126.7(2) . . ?
C1 C2 Zr1 71.11(12) . . ?
C3 C2 Zr1 75.24(12) . . ?
C10 C2 Zr1 122.70(15) . . ?
C2 C3 C9 107.22(19) . . ?
C2 C3 C11 124.5(2) . . ?
C9 C3 C11 127.9(2) . . ?
C2 C3 Zr1 72.35(12) . . ?
C9 C3 Zr1 76.51(12) . . ?
C11 C3 Zr1 122.23(15) . . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C12 122.0(2) . . ?
C9 C4 C12 120.1(2) . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 C13 119.5(2) . . ?
C6 C5 C13 118.3(2) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 C14 119.5(2) . . ?
C5 C6 C14 119.2(2) . . ?
C6 C7 C8 117.5(2) . . ?
C6 C7 C15 123.4(2) . . ?
C8 C7 C15 118.8(2) . . ?
C7 C8 C9 121.44(19) . . ?
C7 C8 C1 130.7(2) . . ?
C9 C8 C1 107.66(19) . . ?
C7 C8 Zr1 123.32(15) . . ?
C9 C8 Zr1 76.92(12) . . ?
C1 C8 Zr1 69.81(11) . . ?
C4 C9 C8 119.5(2) . . ?
C4 C9 C3 132.8(2) . . ?
C8 C9 C3 107.63(18) . . ?
C4 C9 Zr1 124.63(14) . . ?
C8 C9 Zr1 71.14(12) . . ?
C3 C9 Zr1 71.33(12) . . ?
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 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 108.06(18) . . ?
C17 C16 Zr1 75.92(12) . . ?
C23 C16 Zr1 78.40(12) . . ?
C17 C16 H16 126.0 . . ?
C23 C16 H16 126.0 . . ?
Zr1 C16 H16 112.2 . . ?
C18 C17 C16 108.68(19) . . ?
C18 C17 C25 125.3(2) . . ?
C16 C17 C25 125.8(2) . . ?
C18 C17 Zr1 77.68(12) . . ?
C16 C17 Zr1 70.86(12) . . ?
C25 C17 Zr1 121.07(15) . . ?
C17 C18 C24 107.72(18) . . ?
C17 C18 C26 122.9(2) . . ?
C24 C18 C26 128.5(2) . . ?
C17 C18 Zr1 70.28(12) . . ?
C24 C18 Zr1 75.30(12) . . ?
C26 C18 Zr1 127.95(15) . . ?
C20 C19 C24 118.0(2) . . ?
C20 C19 C27 122.4(2) . . ?
C24 C19 C27 119.5(2) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 C28 120.5(2) . . ?
C21 C20 C28 117.9(2) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 C29 120.2(2) . . ?
C20 C21 C29 118.3(2) . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 C30 124.0(2) . . ?
C23 C22 C30 118.0(2) . . ?
C16 C23 C22 131.2(2) . . ?
C16 C23 C24 107.98(18) . . ?
C22 C23 C24 120.84(19) . . ?
C16 C23 Zr1 68.73(12) . . ?
C22 C23 Zr1 121.56(14) . . ?
C24 C23 Zr1 76.70(12) . . ?
C19 C24 C23 120.1(2) . . ?
C19 C24 C18 132.4(2) . . ?
C23 C24 C18 107.44(19) . . ?
C19 C24 Zr1 122.51(14) . . ?
C23 C24 Zr1 71.47(12) . . ?
C18 C24 Zr1 72.81(12) . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 Zr1 C1 79.57(7) . . ?
C16 Zr1 C17 33.22(7) . . ?
C1 Zr1 C17 83.64(7) . . ?
C16 Zr1 C2 108.22(7) . . ?
C1 Zr1 C2 32.67(8) . . ?
C17 Zr1 C2 99.03(7) . . ?
C16 Zr1 C8 84.56(7) . . ?
C1 Zr1 C8 33.04(7) . . ?
C17 Zr1 C8 104.56(7) . . ?
C2 Zr1 C8 53.71(7) . . ?
C16 Zr1 C3 133.47(7) . . ?
C1 Zr1 C3 54.42(7) . . ?
C17 Zr1 C3 131.45(7) . . ?
C2 Zr1 C3 32.42(7) . . ?
C8 Zr1 C3 53.79(7) . . ?
C16 Zr1 Br2 115.37(5) . . ?
C1 Zr1 Br2 130.18(5) . . ?
C17 Zr1 Br2 135.60(5) . . ?
C2 Zr1 Br2 125.05(5) . . ?
C8 Zr1 Br2 98.37(5) . . ?
C3 Zr1 Br2 92.73(5) . . ?
C16 Zr1 C23 32.87(7) . . ?
C1 Zr1 C23 109.00(7) . . ?
C17 Zr1 C23 53.82(7) . . ?
C2 Zr1 C23 140.29(7) . . ?
C8 Zr1 C23 101.22(7) . . ?
C3 Zr1 C23 154.35(7) . . ?
Br2 Zr1 C23 84.90(5) . . ?
C16 Zr1 C18 54.12(7) . . ?
C1 Zr1 C18 114.44(7) . . ?
C17 Zr1 C18 32.05(7) . . ?
C2 Zr1 C18 120.42(7) . . ?
C8 Zr1 C18 135.94(7) . . ?
C3 Zr1 C18 147.86(7) . . ?
Br2 Zr1 C18 111.90(5) . . ?
C23 Zr1 C18 53.11(7) . . ?
C16 Zr1 Br1 128.83(5) . . ?
C1 Zr1 Br1 112.71(5) . . ?
C17 Zr1 Br1 96.62(5) . . ?
C2 Zr1 Br1 82.39(5) . . ?
C8 Zr1 Br1 133.28(5) . . ?
C3 Zr1 Br1 80.99(5) . . ?
Br2 Zr1 Br1 94.450(10) . . ?
C23 Zr1 Br1 124.64(5) . . ?
C18 Zr1 Br1 76.93(5) . . ?
C16 Zr1 C9 115.52(7) . . ?
C1 Zr1 C9 53.77(7) . . ?
C17 Zr1 C9 135.44(7) . . ?
C2 Zr1 C9 53.01(7) . . ?
C8 Zr1 C9 31.94(7) . . ?
C3 Zr1 C9 32.16(7) . . ?
Br2 Zr1 C9 78.21(5) . . ?
C23 Zr1 C9 123.27(7) . . ?
C18 Zr1 C9 167.48(7) . . ?
Br1 Zr1 C9 110.50(5) . . ?
C16 Zr1 C24 53.86(7) . . ?
C1 Zr1 C24 132.56(7) . . ?
C17 Zr1 C24 53.16(7) . . ?
C2 Zr1 C24 151.27(7) . . ?
C8 Zr1 C24 132.97(7) . . ?
C3 Zr1 C24 172.60(7) . . ?
Br2 Zr1 C24 83.48(5) . . ?
C23 Zr1 C24 31.83(6) . . ?
C18 Zr1 C24 31.89(6) . . ?
Br1 Zr1 C24 92.95(5) . . ?
C9 Zr1 C24 151.09(7) . . ?

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) . . . . ?
Zr1 C1 C2 C3 66.28(15) . . . . ?
C8 C1 C2 C10 171.5(2) . . . . ?
Zr1 C1 C2 C10 -117.2(2) . . . . ?
C8 C1 C2 Zr1 -71.22(15) . . . . ?
C1 C2 C3 C9 5.6(2) . . . . ?
C10 C2 C3 C9 -170.8(2) . . . . ?
Zr1 C2 C3 C9 69.21(15) . . . . ?
C1 C2 C3 C11 179.0(2) . . . . ?
C10 C2 C3 C11 2.6(4) . . . . ?
Zr1 C2 C3 C11 -117.4(2) . . . . ?
C1 C2 C3 Zr1 -63.61(15) . . . . ?
C10 C2 C3 Zr1 120.0(2) . . . . ?
C9 C4 C5 C6 3.0(3) . . . . ?
C12 C4 C5 C6 -176.6(2) . . . . ?
C9 C4 C5 C13 -177.5(2) . . . . ?
C12 C4 C5 C13 2.9(3) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C13 C5 C6 C7 179.3(2) . . . . ?
C4 C5 C6 C14 177.4(2) . . . . ?
C13 C5 C6 C14 -2.1(3) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C14 C6 C7 C8 179.4(2) . . . . ?
C5 C6 C7 C15 171.8(2) . . . . ?
C14 C6 C7 C15 -6.8(3) . . . . ?
C6 C7 C8 C9 3.3(3) . . . . ?
C15 C7 C8 C9 -170.8(2) . . . . ?
C6 C7 C8 C1 177.2(2) . . . . ?
C15 C7 C8 C1 3.2(3) . . . . ?
C6 C7 C8 Zr1 -91.6(2) . . . . ?
C15 C7 C8 Zr1 94.4(2) . . . . ?
C2 C1 C8 C7 -172.3(2) . . . . ?
Zr1 C1 C8 C7 117.1(2) . . . . ?
C2 C1 C8 C9 2.3(2) . . . . ?
Zr1 C1 C8 C9 -68.28(15) . . . . ?
C2 C1 C8 Zr1 70.59(15) . . . . ?
C5 C4 C9 C8 -1.7(3) . . . . ?
C12 C4 C9 C8 177.9(2) . . . . ?
C5 C4 C9 C3 -178.9(2) . . . . ?
C12 C4 C9 C3 0.7(4) . . . . ?
C5 C4 C9 Zr1 84.9(2) . . . . ?
C12 C4 C9 Zr1 -95.5(2) . . . . ?
C7 C8 C9 C4 -1.5(3) . . . . ?
C1 C8 C9 C4 -176.70(19) . . . . ?
Zr1 C8 C9 C4 119.78(19) . . . . ?
C7 C8 C9 C3 176.35(19) . . . . ?
C1 C8 C9 C3 1.1(2) . . . . ?
Zr1 C8 C9 C3 -62.38(15) . . . . ?
C7 C8 C9 Zr1 -121.3(2) . . . . ?
C1 C8 C9 Zr1 63.53(14) . . . . ?
C2 C3 C9 C4 173.3(2) . . . . ?
C11 C3 C9 C4 0.3(4) . . . . ?
Zr1 C3 C9 C4 -120.3(2) . . . . ?
C2 C3 C9 C8 -4.1(2) . . . . ?
C11 C3 C9 C8 -177.2(2) . . . . ?
Zr1 C3 C9 C8 62.26(15) . . . . ?
C2 C3 C9 Zr1 -66.37(15) . . . . ?
C11 C3 C9 Zr1 120.6(2) . . . . ?
C23 C16 C17 C18 3.4(2) . . . . ?
Zr1 C16 C17 C18 -69.16(15) . . . . ?
C23 C16 C17 C25 -172.4(2) . . . . ?
Zr1 C16 C17 C25 115.0(2) . . . . ?
C23 C16 C17 Zr1 72.55(15) . . . . ?
C16 C17 C18 C24 -1.9(2) . . . . ?
C25 C17 C18 C24 173.9(2) . . . . ?
Zr1 C17 C18 C24 -66.58(15) . . . . ?
C16 C17 C18 C26 -172.2(2) . . . . ?
C25 C17 C18 C26 3.6(3) . . . . ?
Zr1 C17 C18 C26 123.1(2) . . . . ?
C16 C17 C18 Zr1 64.65(14) . . . . ?
C25 C17 C18 Zr1 -119.5(2) . . . . ?
C24 C19 C20 C21 -1.8(3) . . . . ?
C27 C19 C20 C21 179.1(2) . . . . ?
C24 C19 C20 C28 176.6(2) . . . . ?
C27 C19 C20 C28 -2.4(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C28 C20 C21 C22 -177.8(2) . . . . ?
C19 C20 C21 C29 178.0(2) . . . . ?
C28 C20 C21 C29 -0.5(3) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C29 C21 C22 C23 -175.7(2) . . . . ?
C20 C21 C22 C30 -179.3(2) . . . . ?
C29 C21 C22 C30 3.4(3) . . . . ?
C17 C16 C23 C22 175.2(2) . . . . ?
Zr1 C16 C23 C22 -113.9(2) . . . . ?
C17 C16 C23 C24 -3.5(2) . . . . ?
Zr1 C16 C23 C24 67.30(15) . . . . ?
C17 C16 C23 Zr1 -70.84(15) . . . . ?
C21 C22 C23 C16 178.7(2) . . . . ?
C30 C22 C23 C16 -0.5(4) . . . . ?
C21 C22 C23 C24 -2.7(3) . . . . ?
C30 C22 C23 C24 178.1(2) . . . . ?
C21 C22 C23 Zr1 90.3(2) . . . . ?
C30 C22 C23 Zr1 -88.9(2) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
C27 C19 C24 C23 179.8(2) . . . . ?
C20 C19 C24 C18 178.3(2) . . . . ?
C27 C19 C24 C18 -2.6(4) . . . . ?
C20 C19 C24 Zr1 -85.5(2) . . . . ?
C27 C19 C24 Zr1 93.6(2) . . . . ?
C16 C23 C24 C19 -179.50(19) . . . . ?
C22 C23 C24 C19 1.6(3) . . . . ?
Zr1 C23 C24 C19 -117.45(19) . . . . ?
C16 C23 C24 C18 2.3(2) . . . . ?
C22 C23 C24 C18 -176.57(19) . . . . ?
Zr1 C23 C24 C18 64.40(15) . . . . ?
C16 C23 C24 Zr1 -62.05(14) . . . . ?
C22 C23 C24 Zr1 119.0(2) . . . . ?
C17 C18 C24 C19 -178.1(2) . . . . ?
C26 C18 C24 C19 -8.5(4) . . . . ?
Zr1 C18 C24 C19 118.6(2) . . . . ?
C17 C18 C24 C23 -0.3(2) . . . . ?
C26 C18 C24 C23 169.3(2) . . . . ?
Zr1 C18 C24 C23 -63.52(14) . . . . ?
C17 C18 C24 Zr1 63.25(14) . . . . ?
C26 C18 C24 Zr1 -127.1(2) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.087

_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_080ZRT16
_database_code_depnum_ccdc_archive 'CCDC 2058031'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_061ZRT16            
;
PROBLEM: Short Intra XH3 .. XHn     H11A   ..  H12B    ..       1.86 Ang.  
RESPONSE: H11A and H12B are H atoms on the methylene C atoms of the ethyl chain and a methyl group bound to the main ligand structure, respectively, on one of the indenyl ligands. The steric crowding in this ligand system makes these interactions common. The H atoms have been placed in calculated positions, based on residual electron density.
;
_vrf_PLAT911_08ZRT16             
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          2 Report
RESPONSE: A data strategy was optimised for the monoclinic spacegroup; it was set to achieve
100% completeness.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Cl2 Zr'
_chemical_formula_sum            'C32 H42 Cl2 Zr'
_chemical_formula_weight         588.77

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'
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/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                   11.28590(10)
_cell_length_b                   15.3811(2)
_cell_length_c                   16.5363(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5690(10)
_cell_angle_gamma                90
_cell_volume                     2861.41(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7048
_cell_measurement_theta_min      3.8920
_cell_measurement_theta_max      75.8960

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    4.988
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_T_min  0.85026
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149.9(4)
_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            16185
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.929
_diffrn_reflns_theta_max         74.474
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5841
_reflns_number_gt                4958
_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 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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.5357P] 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         5841
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.66312(16) 0.18398(13) 0.14884(12) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.6299 0.1481 0.1061 0.029 Uiso 1 1 calc R U . . .
C2 C 0.66307(16) 0.27570(13) 0.15008(13) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.70408(16) 0.30505(13) 0.22821(13) 0.0257(4) Uani 1 1 d . . . . .
C4 C 0.80472(16) 0.21783(14) 0.35406(12) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.84522(16) 0.13526(14) 0.37558(12) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.82913(16) 0.06251(13) 0.32140(13) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.76725(17) 0.07083(12) 0.24699(13) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.72268(15) 0.15468(12) 0.22412(12) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.74492(15) 0.22904(12) 0.27500(12) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.6312(2) 0.33121(16) 0.07691(15) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.7040 0.3538 0.0559 0.057 Uiso 1 1 calc R U . . .
H10B H 0.5815 0.3799 0.0921 0.057 Uiso 1 1 calc R U . . .
H10C H 0.5874 0.2962 0.0350 0.057 Uiso 1 1 calc R U . . .
C11 C 0.72074(19) 0.39995(13) 0.24840(16) 0.0340(5) Uani 1 1 d . . . . .
H11A H 0.7040 0.4097 0.3055 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6632 0.4347 0.2135 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8266(2) 0.29401(16) 0.41086(15) 0.0391(5) Uani 1 1 d . . . . .
H12A H 0.7893 0.2828 0.4614 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7923 0.3467 0.3852 0.059 Uiso 1 1 calc R U . . .
H12C H 0.9123 0.3020 0.4229 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9093(2) 0.11930(19) 0.45814(14) 0.0407(5) Uani 1 1 d . . . . .
H13A H 0.9933 0.1070 0.4519 0.061 Uiso 1 1 calc R U . . .
H13B H 0.8733 0.0695 0.4839 0.061 Uiso 1 1 calc R U . . .
H13C H 0.9029 0.1710 0.4921 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8792(2) -0.02523(15) 0.34698(16) 0.0379(5) Uani 1 1 d . . . . .
H14A H 0.8232 -0.0553 0.3797 0.057 Uiso 1 1 calc R U . . .
H14B H 0.9552 -0.0174 0.3792 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8917 -0.0599 0.2987 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7513(2) -0.00392(14) 0.18742(15) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.8292 -0.0223 0.1713 0.051 Uiso 1 1 calc R U . . .
H15B H 0.7016 0.0149 0.1394 0.051 Uiso 1 1 calc R U . . .
H15C H 0.7130 -0.0527 0.2131 0.051 Uiso 1 1 calc R U . . .
C16 C 0.47331(15) 0.06544(11) 0.24030(11) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.5323 0.0337 0.2150 0.023 Uiso 1 1 calc R U . . .
C17 C 0.47397(15) 0.08470(11) 0.32422(11) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.37487(15) 0.13833(11) 0.33705(11) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.19473(16) 0.18854(12) 0.23717(12) 0.0229(4) Uani 1 1 d . . . . .
C20 C 0.14723(17) 0.17793(14) 0.15832(13) 0.0278(4) Uani 1 1 d . . . . .
C21 C 0.21104(19) 0.13360(14) 0.09862(12) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.32076(17) 0.09677(12) 0.11819(11) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.36820(16) 0.10227(11) 0.20078(11) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.30675(15) 0.14812(11) 0.26010(11) 0.0194(3) Uani 1 1 d . . . . .
C25 C 0.56088(16) 0.05070(13) 0.39010(12) 0.0237(4) Uani 1 1 d . . . . .
H25A H 0.6175 0.0966 0.4073 0.036 Uiso 1 1 calc R U . . .
H25B H 0.6039 0.0010 0.3696 0.036 Uiso 1 1 calc R U . . .
H25C H 0.5180 0.0322 0.4364 0.036 Uiso 1 1 calc R U . . .
C26 C 0.34185(17) 0.16285(14) 0.42034(12) 0.0257(4) Uani 1 1 d . . . . .
H26A H 0.3047 0.2212 0.4183 0.031 Uiso 1 1 calc R U . . .
H26B H 0.4146 0.1657 0.4579 0.031 Uiso 1 1 calc R U . . .
C27 C 0.13445(19) 0.24391(15) 0.29690(14) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.0744 0.2807 0.2677 0.049 Uiso 1 1 calc R U . . .
H27B H 0.1937 0.2807 0.3269 0.049 Uiso 1 1 calc R U . . .
H27C H 0.0960 0.2064 0.3349 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0251(2) 0.21406(18) 0.13312(16) 0.0426(5) Uani 1 1 d . . . . .
H28A H -0.0221 0.2161 0.1803 0.064 Uiso 1 1 calc R U . . .
H28B H -0.0146 0.1766 0.0913 0.064 Uiso 1 1 calc R U . . .
H28C H 0.0329 0.2729 0.1114 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1563(2) 0.1291(2) 0.01185(15) 0.0467(6) Uani 1 1 d . . . . .
H29A H 0.2177 0.1136 -0.0243 0.070 Uiso 1 1 calc R U . . .
H29B H 0.1225 0.1859 -0.0040 0.070 Uiso 1 1 calc R U . . .
H29C H 0.0934 0.0851 0.0078 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3907(2) 0.04920(15) 0.05761(13) 0.0327(4) Uani 1 1 d . . . . .
H30A H 0.3404 0.0046 0.0300 0.049 Uiso 1 1 calc R U . . .
H30B H 0.4604 0.0216 0.0860 0.049 Uiso 1 1 calc R U . . .
H30C H 0.4167 0.0906 0.0176 0.049 Uiso 1 1 calc R U . . .
C31 C 0.8466(2) 0.43092(15) 0.2362(2) 0.0458(6) Uani 1 1 d . . . . .
H31A H 0.9038 0.3977 0.2717 0.069 Uiso 1 1 calc R U . . .
H31B H 0.8537 0.4928 0.2497 0.069 Uiso 1 1 calc R U . . .
H31C H 0.8632 0.4221 0.1795 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2556(2) 0.09719(17) 0.45230(14) 0.0367(5) Uani 1 1 d . . . . .
H32A H 0.1866 0.0906 0.4129 0.055 Uiso 1 1 calc R U . . .
H32B H 0.2293 0.1179 0.5040 0.055 Uiso 1 1 calc R U . . .
H32C H 0.2955 0.0409 0.4605 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39067(4) 0.31767(3) 0.16434(4) 0.03386(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51911(5) 0.31308(3) 0.36944(3) 0.03434(12) Uani 1 1 d . . . . .
Zr1 Zr 0.51631(2) 0.22083(2) 0.24842(2) 0.01782(5) 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 1.411(3) . ?
C1 C8 1.439(3) . ?
C1 Zr1 2.4925(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(3) . ?
C2 C10 1.501(3) . ?
C2 Zr1 2.5553(18) . ?
C3 C9 1.456(3) . ?
C3 C11 1.506(3) . ?
C3 Zr1 2.5286(18) . ?
C4 C5 1.387(3) . ?
C4 C9 1.433(3) . ?
C4 C12 1.510(3) . ?
C5 C6 1.436(3) . ?
C5 C13 1.513(3) . ?
C6 C7 1.372(3) . ?
C6 C14 1.510(3) . ?
C7 C8 1.424(3) . ?
C7 C15 1.515(3) . ?
C8 C9 1.430(3) . ?
C8 Zr1 2.6019(17) . ?
C9 Zr1 2.5855(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C31 1.527(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.418(3) . ?
C16 C23 1.425(3) . ?
C16 Zr1 2.4404(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(2) . ?
C17 C25 1.501(3) . ?
C17 Zr1 2.5058(17) . ?
C18 C24 1.441(3) . ?
C18 C26 1.503(2) . ?
C18 Zr1 2.5844(17) . ?
C19 C20 1.379(3) . ?
C19 C24 1.432(3) . ?
C19 C27 1.507(3) . ?
C20 C21 1.439(3) . ?
C20 C28 1.514(3) . ?
C21 C22 1.377(3) . ?
C21 C29 1.518(3) . ?
C22 C23 1.429(3) . ?
C22 C30 1.513(3) . ?
C23 C24 1.431(3) . ?
C23 Zr1 2.5554(18) . ?
C24 Zr1 2.6371(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C32 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
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 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 Zr1 2.4184(5) . ?
Cl2 Zr1 2.4515(5) . ?

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 107.53(18) . . ?
C2 C1 Zr1 76.23(11) . . ?
C8 C1 Zr1 77.82(10) . . ?
C2 C1 H1 126.2 . . ?
C8 C1 H1 126.2 . . ?
Zr1 C1 H1 112.3 . . ?
C1 C2 C3 109.43(18) . . ?
C1 C2 C10 123.9(2) . . ?
C3 C2 C10 126.6(2) . . ?
C1 C2 Zr1 71.33(11) . . ?
C3 C2 Zr1 72.84(11) . . ?
C10 C2 Zr1 125.10(13) . . ?
C2 C3 C9 107.24(17) . . ?
C2 C3 C11 122.62(19) . . ?
C9 C3 C11 129.2(2) . . ?
C2 C3 Zr1 74.93(11) . . ?
C9 C3 Zr1 75.61(10) . . ?
C11 C3 Zr1 123.95(13) . . ?
C5 C4 C9 117.78(18) . . ?
C5 C4 C12 121.13(19) . . ?
C9 C4 C12 121.06(19) . . ?
C4 C5 C6 122.06(18) . . ?
C4 C5 C13 120.3(2) . . ?
C6 C5 C13 117.7(2) . . ?
C7 C6 C5 121.14(18) . . ?
C7 C6 C14 119.1(2) . . ?
C5 C6 C14 119.7(2) . . ?
C6 C7 C8 117.80(18) . . ?
C6 C7 C15 122.54(18) . . ?
C8 C7 C15 119.56(19) . . ?
C7 C8 C9 121.75(18) . . ?
C7 C8 C1 130.08(18) . . ?
C9 C8 C1 107.84(16) . . ?
C7 C8 Zr1 127.92(12) . . ?
C9 C8 Zr1 73.37(10) . . ?
C1 C8 Zr1 69.45(10) . . ?
C8 C9 C4 119.22(17) . . ?
C8 C9 C3 107.23(17) . . ?
C4 C9 C3 133.42(18) . . ?
C8 C9 Zr1 74.63(10) . . ?
C4 C9 Zr1 122.70(12) . . ?
C3 C9 Zr1 71.32(10) . . ?
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 C31 111.98(17) . . ?
C3 C11 H11A 109.2 . . ?
C31 C11 H11A 109.2 . . ?
C3 C11 H11B 109.2 . . ?
C31 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 107.75(15) . . ?
C17 C16 Zr1 75.88(10) . . ?
C23 C16 Zr1 77.91(10) . . ?
C17 C16 H16 126.1 . . ?
C23 C16 H16 126.1 . . ?
Zr1 C16 H16 112.6 . . ?
C16 C17 C18 108.96(16) . . ?
C16 C17 C25 126.13(16) . . ?
C18 C17 C25 124.84(16) . . ?
C16 C17 Zr1 70.82(10) . . ?
C18 C17 Zr1 76.88(10) . . ?
C25 C17 Zr1 120.97(12) . . ?
C17 C18 C24 107.46(15) . . ?
C17 C18 C26 122.59(17) . . ?
C24 C18 C26 128.98(16) . . ?
C17 C18 Zr1 70.78(10) . . ?
C24 C18 Zr1 76.00(10) . . ?
C26 C18 Zr1 127.28(12) . . ?
C20 C19 C24 117.86(17) . . ?
C20 C19 C27 121.64(18) . . ?
C24 C19 C27 120.45(18) . . ?
C19 C20 C21 121.76(18) . . ?
C19 C20 C28 119.6(2) . . ?
C21 C20 C28 118.66(19) . . ?
C22 C21 C20 121.58(18) . . ?
C22 C21 C29 119.6(2) . . ?
C20 C21 C29 118.8(2) . . ?
C21 C22 C23 117.50(18) . . ?
C21 C22 C30 123.41(18) . . ?
C23 C22 C30 119.07(18) . . ?
C16 C23 C22 130.49(17) . . ?
C16 C23 C24 108.22(16) . . ?
C22 C23 C24 121.26(17) . . ?
C16 C23 Zr1 69.04(10) . . ?
C22 C23 Zr1 121.52(12) . . ?
C24 C23 Zr1 77.17(10) . . ?
C23 C24 C19 119.86(17) . . ?
C23 C24 C18 107.46(15) . . ?
C19 C24 C18 132.58(17) . . ?
C23 C24 Zr1 70.88(10) . . ?
C19 C24 Zr1 125.05(12) . . ?
C18 C24 Zr1 71.97(10) . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C32 111.27(17) . . ?
C18 C26 H26A 109.4 . . ?
C32 C26 H26A 109.4 . . ?
C18 C26 H26B 109.4 . . ?
C32 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 Zr1 C16 117.82(4) . . ?
Cl1 Zr1 Cl2 94.68(2) . . ?
C16 Zr1 Cl2 126.97(4) . . ?
Cl1 Zr1 C1 98.65(5) . . ?
C16 Zr1 C1 83.15(6) . . ?
Cl2 Zr1 C1 134.83(5) . . ?
Cl1 Zr1 C17 132.52(4) . . ?
C16 Zr1 C17 33.30(6) . . ?
Cl2 Zr1 C17 93.78(4) . . ?
C1 Zr1 C17 107.68(6) . . ?
Cl1 Zr1 C3 93.88(5) . . ?
C16 Zr1 C3 131.27(6) . . ?
Cl2 Zr1 C3 81.66(5) . . ?
C1 Zr1 C3 54.62(6) . . ?
C17 Zr1 C3 133.59(6) . . ?
Cl1 Zr1 C2 79.09(4) . . ?
C16 Zr1 C2 115.13(6) . . ?
Cl2 Zr1 C2 111.19(5) . . ?
C1 Zr1 C2 32.43(7) . . ?
C17 Zr1 C2 138.89(6) . . ?
C3 Zr1 C2 32.23(7) . . ?
Cl1 Zr1 C23 85.59(4) . . ?
C16 Zr1 C23 33.05(6) . . ?
Cl2 Zr1 C23 129.07(4) . . ?
C1 Zr1 C23 94.99(6) . . ?
C17 Zr1 C23 53.97(6) . . ?
C3 Zr1 C23 149.25(6) . . ?
C2 Zr1 C23 118.74(6) . . ?
Cl1 Zr1 C18 105.55(4) . . ?
C16 Zr1 C18 54.63(6) . . ?
Cl2 Zr1 C18 77.85(4) . . ?
C1 Zr1 C18 137.40(6) . . ?
C17 Zr1 C18 32.33(6) . . ?
C3 Zr1 C18 152.69(6) . . ?
C2 Zr1 C18 169.75(6) . . ?
C23 Zr1 C18 53.56(6) . . ?
Cl1 Zr1 C9 126.80(4) . . ?
C16 Zr1 C9 104.39(6) . . ?
Cl2 Zr1 C9 83.41(4) . . ?
C1 Zr1 C9 54.31(6) . . ?
C17 Zr1 C9 100.56(6) . . ?
C3 Zr1 C9 33.07(6) . . ?
C2 Zr1 C9 53.37(6) . . ?
C23 Zr1 C9 134.96(6) . . ?
C18 Zr1 C9 125.50(6) . . ?
Cl1 Zr1 C8 130.02(4) . . ?
C16 Zr1 C8 77.59(6) . . ?
Cl2 Zr1 C8 113.51(4) . . ?
C1 Zr1 C8 32.73(6) . . ?
C17 Zr1 C8 87.66(6) . . ?
C3 Zr1 C8 53.84(6) . . ?
C2 Zr1 C8 52.94(6) . . ?
C23 Zr1 C8 104.18(6) . . ?
C18 Zr1 C8 119.77(6) . . ?
C9 Zr1 C8 32.00(6) . . ?
Cl1 Zr1 C24 79.35(4) . . ?
C16 Zr1 C24 54.07(6) . . ?
Cl2 Zr1 C24 97.99(4) . . ?
C1 Zr1 C24 126.81(6) . . ?
C17 Zr1 C24 53.21(6) . . ?
C3 Zr1 C24 173.18(6) . . ?
C2 Zr1 C24 144.81(6) . . ?
C23 Zr1 C24 31.95(6) . . ?
C18 Zr1 C24 32.02(6) . . ?
C9 Zr1 C24 153.75(6) . . ?
C8 Zr1 C24 131.65(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 -8.9(2) . . . . ?
Zr1 C1 C2 C3 63.30(13) . . . . ?
C8 C1 C2 C10 167.49(17) . . . . ?
Zr1 C1 C2 C10 -120.29(18) . . . . ?
C8 C1 C2 Zr1 -72.23(12) . . . . ?
C1 C2 C3 C9 7.0(2) . . . . ?
C10 C2 C3 C9 -169.31(17) . . . . ?
Zr1 C2 C3 C9 69.33(12) . . . . ?
C1 C2 C3 C11 176.70(17) . . . . ?
C10 C2 C3 C11 0.4(3) . . . . ?
Zr1 C2 C3 C11 -120.95(18) . . . . ?
C1 C2 C3 Zr1 -62.35(13) . . . . ?
C10 C2 C3 Zr1 121.36(19) . . . . ?
C9 C4 C5 C6 0.2(3) . . . . ?
C12 C4 C5 C6 -177.74(18) . . . . ?
C9 C4 C5 C13 179.83(17) . . . . ?
C12 C4 C5 C13 1.9(3) . . . . ?
C4 C5 C6 C7 -3.3(3) . . . . ?
C13 C5 C6 C7 177.02(18) . . . . ?
C4 C5 C6 C14 177.70(17) . . . . ?
C13 C5 C6 C14 -2.0(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C14 C6 C7 C8 -179.07(17) . . . . ?
C5 C6 C7 C15 178.34(18) . . . . ?
C14 C6 C7 C15 -2.7(3) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C15 C7 C8 C9 -174.09(17) . . . . ?
C6 C7 C8 C1 174.99(18) . . . . ?
C15 C7 C8 C1 -1.5(3) . . . . ?
C6 C7 C8 Zr1 -90.8(2) . . . . ?
C15 C7 C8 Zr1 92.7(2) . . . . ?
C2 C1 C8 C7 -166.03(18) . . . . ?
Zr1 C1 C8 C7 122.84(19) . . . . ?
C2 C1 C8 C9 7.3(2) . . . . ?
Zr1 C1 C8 C9 -63.78(12) . . . . ?
C2 C1 C8 Zr1 71.13(13) . . . . ?
C7 C8 C9 C4 -5.5(3) . . . . ?
C1 C8 C9 C4 -179.53(16) . . . . ?
Zr1 C8 C9 C4 119.22(16) . . . . ?
C7 C8 C9 C3 170.95(16) . . . . ?
C1 C8 C9 C3 -3.09(19) . . . . ?
Zr1 C8 C9 C3 -64.34(12) . . . . ?
C7 C8 C9 Zr1 -124.71(16) . . . . ?
C1 C8 C9 Zr1 61.25(12) . . . . ?
C5 C4 C9 C8 4.0(3) . . . . ?
C12 C4 C9 C8 -178.03(18) . . . . ?
C5 C4 C9 C3 -171.27(19) . . . . ?
C12 C4 C9 C3 6.7(3) . . . . ?
C5 C4 C9 Zr1 93.94(18) . . . . ?
C12 C4 C9 Zr1 -88.1(2) . . . . ?
C2 C3 C9 C8 -2.3(2) . . . . ?
C11 C3 C9 C8 -171.12(18) . . . . ?
Zr1 C3 C9 C8 66.56(12) . . . . ?
C2 C3 C9 C4 173.42(19) . . . . ?
C11 C3 C9 C4 4.6(3) . . . . ?
Zr1 C3 C9 C4 -117.7(2) . . . . ?
C2 C3 C9 Zr1 -68.86(13) . . . . ?
C11 C3 C9 Zr1 122.3(2) . . . . ?
C2 C3 C11 C31 -91.3(3) . . . . ?
C9 C3 C11 C31 76.0(3) . . . . ?
Zr1 C3 C11 C31 175.31(17) . . . . ?
C23 C16 C17 C18 -4.0(2) . . . . ?
Zr1 C16 C17 C18 68.07(12) . . . . ?
C23 C16 C17 C25 173.02(16) . . . . ?
Zr1 C16 C17 C25 -114.88(17) . . . . ?
C23 C16 C17 Zr1 -72.11(12) . . . . ?
C16 C17 C18 C24 3.7(2) . . . . ?
C25 C17 C18 C24 -173.43(16) . . . . ?
Zr1 C17 C18 C24 67.78(12) . . . . ?
C16 C17 C18 C26 173.31(16) . . . . ?
C25 C17 C18 C26 -3.8(3) . . . . ?
Zr1 C17 C18 C26 -122.58(17) . . . . ?
C16 C17 C18 Zr1 -64.11(12) . . . . ?
C25 C17 C18 Zr1 118.79(17) . . . . ?
C24 C19 C20 C21 -4.7(3) . . . . ?
C27 C19 C20 C21 172.65(19) . . . . ?
C24 C19 C20 C28 175.65(19) . . . . ?
C27 C19 C20 C28 -7.0(3) . . . . ?
C19 C20 C21 C22 2.5(3) . . . . ?
C28 C20 C21 C22 -177.8(2) . . . . ?
C19 C20 C21 C29 -176.4(2) . . . . ?
C28 C20 C21 C29 3.3(3) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C29 C21 C22 C23 -179.7(2) . . . . ?
C20 C21 C22 C30 179.69(19) . . . . ?
C29 C21 C22 C30 -1.5(3) . . . . ?
C17 C16 C23 C22 -175.15(18) . . . . ?
Zr1 C16 C23 C22 114.1(2) . . . . ?
C17 C16 C23 C24 2.8(2) . . . . ?
Zr1 C16 C23 C24 -67.88(12) . . . . ?
C17 C16 C23 Zr1 70.70(12) . . . . ?
C21 C22 C23 C16 174.67(19) . . . . ?
C30 C22 C23 C16 -3.6(3) . . . . ?
C21 C22 C23 C24 -3.1(3) . . . . ?
C30 C22 C23 C24 178.64(17) . . . . ?
C21 C22 C23 Zr1 -96.95(19) . . . . ?
C30 C22 C23 Zr1 84.8(2) . . . . ?
C16 C23 C24 C19 -177.35(16) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
Zr1 C23 C24 C19 120.12(16) . . . . ?
C16 C23 C24 C18 -0.58(19) . . . . ?
C22 C23 C24 C18 177.62(16) . . . . ?
Zr1 C23 C24 C18 -63.11(12) . . . . ?
C16 C23 C24 Zr1 62.53(12) . . . . ?
C22 C23 C24 Zr1 -119.28(17) . . . . ?
C20 C19 C24 C23 3.0(3) . . . . ?
C27 C19 C24 C23 -174.35(17) . . . . ?
C20 C19 C24 C18 -172.79(19) . . . . ?
C27 C19 C24 C18 9.8(3) . . . . ?
C20 C19 C24 Zr1 89.7(2) . . . . ?
C27 C19 C24 Zr1 -87.7(2) . . . . ?
C17 C18 C24 C23 -1.89(19) . . . . ?
C26 C18 C24 C23 -170.65(18) . . . . ?
Zr1 C18 C24 C23 62.39(12) . . . . ?
C17 C18 C24 C19 174.31(19) . . . . ?
C26 C18 C24 C19 5.5(3) . . . . ?
Zr1 C18 C24 C19 -121.4(2) . . . . ?
C17 C18 C24 Zr1 -64.28(12) . . . . ?
C26 C18 C24 Zr1 126.96(19) . . . . ?
C17 C18 C26 C32 -90.3(2) . . . . ?
C24 C18 C26 C32 77.0(3) . . . . ?
Zr1 C18 C26 C32 179.96(14) . . . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.062

_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_029ZRT17
_database_code_depnum_ccdc_archive 'CCDC 2058038'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_STRVA01_029ZRT17            
;
PROBLEM: Flack test results are meaningless.
RESPONSE: The structure consists of only C, H and O. The needle crystal 
was very weakly diffracting and, as such, a data collection strategy
to achieve 99.99% completeness for the orthorhombic cell identified was
chosen. A longer collection time to improve redundancy was not viable 
with respect to the time of the data collection.
;
_vrf_PLAT340_029ZRT17            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00605 Ang.  
RESPONSE: The structure consists of only C, H and O. The needle crystal 
was very weakly diffracting and, as such, a data collection strategy
to achieve 99.99% completeness for the orthorhombic cell identified was
chosen. A longer collection time to improve redundancy was not viable 
with respect to the time of the data collection.
;
_vrf_PLAT911_029ZRT17            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600          2 Report
RESPONSE: The structure consists of only C, H and O. The needle crystal 
was very weakly diffracting and, as such, a data collection strategy
to achieve 99.99% completeness for the orthorhombic cell identified was
chosen. A longer collection time to improve redundancy was not viable 
with respect to the time of the data collection.
;
_vrf_PLAT915_029ZRT17            
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         90 %     
RESPONSE: The structure consists of only C, H and O. The needle crystal 
was very weakly diffracting and, as such, a data collection strategy
to achieve 99.99% completeness for the orthorhombic cell identified was
chosen. A longer collection time to improve redundancy was not viable 
with respect to the time of the data collection.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 O'
_chemical_formula_sum            'C20 H22 O'
_chemical_formula_weight         278.37

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        Pn21a
_space_group_name_Hall           'P -2ac -2n'

_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, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x, y+1/2, -z'

_cell_length_a                   10.6474(13)
_cell_length_b                   5.8091(7)
_cell_length_c                   24.587(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1520.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1217
_cell_measurement_theta_min      4.5150
_cell_measurement_theta_max      73.0310

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.51235
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_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 10.5035
_diffrn_reflns_number            6223
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.525
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             2960
_reflns_number_gt                2292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.898
_reflns_Friedel_fraction_full    0.911

_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 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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)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_abs_structure_details 
;
 Flack x determined using 765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2960
_refine_ls_number_parameters     195
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.978
_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
C1 C 0.0861(4) 0.5953(8) 0.78895(15) 0.0353(9) Uani 1 1 d . . . . .
C2 C 0.0162(4) 0.8161(8) 0.77705(14) 0.0356(9) Uani 1 1 d . . . . .
H2 H 0.0754 0.9180 0.7566 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0059(4) 0.9315(8) 0.83399(14) 0.0315(8) Uani 1 1 d . . . . .
H3 H 0.0209 1.0963 0.8318 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1207(4) 0.8591(7) 0.92371(15) 0.0321(9) Uani 1 1 d . . . . .
C5 C 0.2129(4) 0.7238(8) 0.94867(14) 0.0340(9) Uani 1 1 d . . . . .
C6 C 0.2708(4) 0.5382(8) 0.92155(16) 0.0341(9) Uani 1 1 d . . . . .
C7 C 0.2334(4) 0.4773(7) 0.86864(16) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.1409(4) 0.6141(8) 0.84413(14) 0.0305(8) Uani 1 1 d . . . . .
C9 C 0.0864(4) 0.8023(7) 0.87041(14) 0.0294(8) Uani 1 1 d . . . . .
C10 C -0.0976(5) 0.7811(9) 0.74098(16) 0.0444(11) Uani 1 1 d . . . . .
H10A H -0.1579 0.6803 0.7594 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0714 0.7103 0.7066 0.067 Uiso 1 1 calc R U . . .
H10C H -0.1371 0.9303 0.7336 0.067 Uiso 1 1 calc R U . . .
C11 C -0.1404(4) 0.9232(7) 0.85243(14) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.0587(5) 1.0593(8) 0.95168(16) 0.0375(10) Uani 1 1 d . . . . .
H12A H 0.1231 1.1646 0.9655 0.056 Uiso 1 1 calc R U . . .
H12B H 0.0076 1.0029 0.9821 0.056 Uiso 1 1 calc R U . . .
H12C H 0.0048 1.1409 0.9257 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2545(4) 0.7784(10) 1.00637(16) 0.0453(11) Uani 1 1 d . . . . .
H13A H 0.2029 0.9037 1.0210 0.068 Uiso 1 1 calc R U . . .
H13B H 0.3429 0.8255 1.0062 0.068 Uiso 1 1 calc R U . . .
H13C H 0.2446 0.6413 1.0292 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3730(5) 0.4029(11) 0.94924(19) 0.0483(12) Uani 1 1 d . . . . .
H14A H 0.4124 0.2987 0.9229 0.072 Uiso 1 1 calc R U . . .
H14B H 0.3368 0.3129 0.9791 0.072 Uiso 1 1 calc R U . . .
H14C H 0.4363 0.5088 0.9637 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2934(5) 0.2806(9) 0.83873(17) 0.0413(10) Uani 1 1 d . . . . .
H15A H 0.2504 0.2575 0.8039 0.062 Uiso 1 1 calc R U . . .
H15B H 0.2869 0.1402 0.8607 0.062 Uiso 1 1 calc R U . . .
H15C H 0.3821 0.3157 0.8321 0.062 Uiso 1 1 calc R U . . .
C16 C -0.1913(4) 0.7339(8) 0.87946(16) 0.0362(9) Uani 1 1 d . . . . .
H16 H -0.1384 0.6090 0.8894 0.043 Uiso 1 1 calc R U . . .
C17 C -0.3178(5) 0.7259(9) 0.89196(16) 0.0430(10) Uani 1 1 d . . . . .
H17 H -0.3511 0.5952 0.9102 0.052 Uiso 1 1 calc R U . . .
C18 C -0.3971(4) 0.9081(10) 0.87808(16) 0.0403(10) Uani 1 1 d . . . . .
H18 H -0.4839 0.9028 0.8870 0.048 Uiso 1 1 calc R U . . .
C19 C -0.3476(5) 1.0956(9) 0.85126(17) 0.0426(11) Uani 1 1 d . . . . .
H19 H -0.4006 1.2204 0.8414 0.051 Uiso 1 1 calc R U . . .
C20 C -0.2221(4) 1.1031(9) 0.83866(15) 0.0371(9) Uani 1 1 d . . . . .
H20 H -0.1898 1.2338 0.8201 0.045 Uiso 1 1 calc R U . . .
O1 O 0.0922(4) 0.4320(7) 0.75770(12) 0.0505(9) 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 O1 1.223(6) . ?
C1 C8 1.481(5) . ?
C1 C2 1.512(7) . ?
C2 C10 1.515(6) . ?
C2 C3 1.570(5) . ?
C2 H2 1.0000 . ?
C3 C11 1.503(6) . ?
C3 C9 1.527(5) . ?
C3 H3 1.0000 . ?
C4 C9 1.400(5) . ?
C4 C5 1.399(6) . ?
C4 C12 1.504(6) . ?
C5 C6 1.410(6) . ?
C5 C13 1.520(5) . ?
C6 C7 1.406(6) . ?
C6 C14 1.505(6) . ?
C7 C8 1.402(6) . ?
C7 C15 1.501(6) . ?
C8 C9 1.396(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.395(6) . ?
C11 C20 1.402(6) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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 C1 C8 127.7(4) . . ?
O1 C1 C2 124.3(4) . . ?
C8 C1 C2 108.0(4) . . ?
C10 C2 C1 113.2(4) . . ?
C10 C2 C3 117.4(4) . . ?
C1 C2 C3 105.3(3) . . ?
C10 C2 H2 106.8 . . ?
C1 C2 H2 106.8 . . ?
C3 C2 H2 106.8 . . ?
C11 C3 C9 114.9(3) . . ?
C11 C3 C2 113.4(3) . . ?
C9 C3 C2 102.5(3) . . ?
C11 C3 H3 108.6 . . ?
C9 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
C9 C4 C5 117.5(4) . . ?
C9 C4 C12 119.7(4) . . ?
C5 C4 C12 122.8(4) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 C13 119.8(4) . . ?
C6 C5 C13 118.3(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C14 119.5(4) . . ?
C5 C6 C14 120.1(4) . . ?
C8 C7 C6 117.0(4) . . ?
C8 C7 C15 121.3(4) . . ?
C6 C7 C15 121.6(4) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 C1 108.5(4) . . ?
C7 C8 C1 129.0(4) . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 C3 112.4(3) . . ?
C4 C9 C3 126.9(4) . . ?
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 . . ?
C16 C11 C20 117.5(4) . . ?
C16 C11 C3 122.6(4) . . ?
C20 C11 C3 119.7(4) . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C11 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C11 C20 H20 119.1 . . ?

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
O1 C1 C2 C10 31.1(6) . . . . ?
C8 C1 C2 C10 -147.8(4) . . . . ?
O1 C1 C2 C3 160.5(4) . . . . ?
C8 C1 C2 C3 -18.3(5) . . . . ?
C10 C2 C3 C11 18.6(5) . . . . ?
C1 C2 C3 C11 -108.4(4) . . . . ?
C10 C2 C3 C9 143.0(4) . . . . ?
C1 C2 C3 C9 16.1(4) . . . . ?
C9 C4 C5 C6 0.6(6) . . . . ?
C12 C4 C5 C6 -179.3(4) . . . . ?
C9 C4 C5 C13 179.6(4) . . . . ?
C12 C4 C5 C13 -0.4(6) . . . . ?
C4 C5 C6 C7 -2.6(6) . . . . ?
C13 C5 C6 C7 178.4(4) . . . . ?
C4 C5 C6 C14 177.7(4) . . . . ?
C13 C5 C6 C14 -1.3(6) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C14 C6 C7 C8 -177.9(4) . . . . ?
C5 C6 C7 C15 180.0(4) . . . . ?
C14 C6 C7 C15 -0.4(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C15 C7 C8 C9 -178.0(4) . . . . ?
C6 C7 C8 C1 178.2(4) . . . . ?
C15 C7 C8 C1 0.7(7) . . . . ?
O1 C1 C8 C9 -165.5(5) . . . . ?
C2 C1 C8 C9 13.3(5) . . . . ?
O1 C1 C8 C7 15.6(8) . . . . ?
C2 C1 C8 C7 -165.6(4) . . . . ?
C7 C8 C9 C4 -1.5(6) . . . . ?
C1 C8 C9 C4 179.6(4) . . . . ?
C7 C8 C9 C3 176.6(4) . . . . ?
C1 C8 C9 C3 -2.4(5) . . . . ?
C5 C4 C9 C8 1.4(6) . . . . ?
C12 C4 C9 C8 -178.6(4) . . . . ?
C5 C4 C9 C3 -176.4(4) . . . . ?
C12 C4 C9 C3 3.6(6) . . . . ?
C11 C3 C9 C8 114.7(4) . . . . ?
C2 C3 C9 C8 -8.8(4) . . . . ?
C11 C3 C9 C4 -67.4(6) . . . . ?
C2 C3 C9 C4 169.1(4) . . . . ?
C9 C3 C11 C16 -32.5(5) . . . . ?
C2 C3 C11 C16 84.9(4) . . . . ?
C9 C3 C11 C20 152.6(4) . . . . ?
C2 C3 C11 C20 -89.9(5) . . . . ?
C20 C11 C16 C17 0.0(6) . . . . ?
C3 C11 C16 C17 -174.9(4) . . . . ?
C11 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C11 -0.1(6) . . . . ?
C16 C11 C20 C19 0.2(6) . . . . ?
C3 C11 C20 C19 175.4(4) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051

_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_045ZRT16
_database_code_depnum_ccdc_archive 'CCDC 2058039'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22'
_chemical_formula_sum            'C20 H22'
_chemical_formula_weight         262.37

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'

_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                   5.85320(10)
_cell_length_b                   24.6468(5)
_cell_length_c                   10.7323(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.656(2)
_cell_angle_gamma                90
_cell_volume                     1526.33(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8132
_cell_measurement_theta_min      3.5480
_cell_measurement_theta_max      75.3520

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_T_min  0.85701
_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.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(2)
_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            18492
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.587
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3125
_reflns_number_gt                2691
_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 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    
;
SUPERFLIP. 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+0.6127P] 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         3125
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.2492(3) 0.29374(7) 0.17627(15) 0.0420(4) Uani 1 1 d . . . . .
H1 H 0.2510 0.2590 0.1382 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1160(3) 0.30736(7) 0.26026(15) 0.0428(4) Uani 1 1 d . . . . .
C3 C 0.1585(3) 0.36636(7) 0.30070(15) 0.0398(4) Uani 1 1 d . . . . .
H3 H 0.0151 0.3876 0.2687 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4592(3) 0.43270(6) 0.22304(15) 0.0396(4) Uani 1 1 d . . . . .
C5 C 0.6215(3) 0.43740(7) 0.13952(15) 0.0415(4) Uani 1 1 d . . . . .
C6 C 0.6647(3) 0.39380(7) 0.06235(15) 0.0411(4) Uani 1 1 d . . . . .
C7 C 0.5502(3) 0.34411(7) 0.06805(14) 0.0396(4) Uani 1 1 d . . . . .
C8 C 0.3926(3) 0.33982(6) 0.15071(14) 0.0370(4) Uani 1 1 d . . . . .
C9 C 0.3460(3) 0.38331(6) 0.22667(14) 0.0361(3) Uani 1 1 d . . . . .
C10 C -0.0519(3) 0.27249(8) 0.31364(18) 0.0542(5) Uani 1 1 d . . . . .
H10A H -0.0510 0.2359 0.2780 0.081 Uiso 1 1 calc R U . . .
H10B H -0.2078 0.2880 0.2923 0.081 Uiso 1 1 calc R U . . .
H10C H -0.0075 0.2707 0.4057 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4102(4) 0.47911(7) 0.30628(18) 0.0515(4) Uani 1 1 d . . . . .
H12A H 0.2794 0.4697 0.3483 0.077 Uiso 1 1 calc R U . . .
H12B H 0.3719 0.5117 0.2545 0.077 Uiso 1 1 calc R U . . .
H12C H 0.5476 0.4862 0.3701 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7518(4) 0.48999(8) 0.1341(2) 0.0566(5) Uani 1 1 d . . . . .
H13A H 0.9181 0.4824 0.1429 0.085 Uiso 1 1 calc R U . . .
H13B H 0.7232 0.5138 0.2030 0.085 Uiso 1 1 calc R U . . .
H13C H 0.6986 0.5079 0.0529 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8390(3) 0.40021(9) -0.02635(17) 0.0536(5) Uani 1 1 d . . . . .
H14A H 0.7924 0.4305 -0.0843 0.080 Uiso 1 1 calc R U . . .
H14B H 0.8448 0.3667 -0.0749 0.080 Uiso 1 1 calc R U . . .
H14C H 0.9924 0.4076 0.0229 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5978(4) 0.29562(8) -0.00981(17) 0.0516(4) Uani 1 1 d . . . . .
H15A H 0.4895 0.2664 0.0012 0.077 Uiso 1 1 calc R U . . .
H15B H 0.7571 0.2831 0.0181 0.077 Uiso 1 1 calc R U . . .
H15C H 0.5774 0.3059 -0.0992 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2108(3) 0.37191(6) 0.44338(15) 0.0395(4) Uani 1 1 d . . . . .
C17 C 0.4199(3) 0.35374(7) 0.51084(16) 0.0418(4) Uani 1 1 d . . . . .
H17 H 0.5358 0.3402 0.4669 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4612(3) 0.35519(7) 0.64190(17) 0.0487(4) Uani 1 1 d . . . . .
H18 H 0.6046 0.3424 0.6871 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2945(4) 0.37524(8) 0.70718(17) 0.0525(5) Uani 1 1 d . . . . .
H19 H 0.3227 0.3761 0.7969 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0871(4) 0.39396(9) 0.64076(19) 0.0561(5) Uani 1 1 d . . . . .
H20 H -0.0278 0.4080 0.6849 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0461(3) 0.39239(8) 0.50993(18) 0.0502(4) Uani 1 1 d . . . . .
H21 H -0.0970 0.4055 0.4651 0.060 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
C1 C2 1.330(2) . ?
C1 C8 1.465(2) . ?
C1 H1 0.9500 . ?
C2 C10 1.491(2) . ?
C2 C3 1.526(2) . ?
C3 C16 1.517(2) . ?
C3 C9 1.517(2) . ?
C3 H3 1.0000 . ?
C4 C9 1.390(2) . ?
C4 C5 1.416(2) . ?
C4 C12 1.508(2) . ?
C5 C6 1.405(2) . ?
C5 C13 1.510(2) . ?
C6 C7 1.402(2) . ?
C6 C14 1.516(2) . ?
C7 C8 1.387(2) . ?
C7 C15 1.511(2) . ?
C8 C9 1.401(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(2) . ?
C16 C21 1.388(2) . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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 110.53(15) . . ?
C2 C1 H1 124.7 . . ?
C8 C1 H1 124.7 . . ?
C1 C2 C10 127.90(17) . . ?
C1 C2 C3 110.32(14) . . ?
C10 C2 C3 121.78(16) . . ?
C16 C3 C9 117.55(13) . . ?
C16 C3 C2 111.64(13) . . ?
C9 C3 C2 102.19(13) . . ?
C16 C3 H3 108.3 . . ?
C9 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C9 C4 C5 117.59(15) . . ?
C9 C4 C12 120.60(15) . . ?
C5 C4 C12 121.81(15) . . ?
C6 C5 C4 121.10(15) . . ?
C6 C5 C13 119.47(16) . . ?
C4 C5 C13 119.44(16) . . ?
C7 C6 C5 120.51(15) . . ?
C7 C6 C14 119.69(16) . . ?
C5 C6 C14 119.79(16) . . ?
C8 C7 C6 117.93(15) . . ?
C8 C7 C15 119.83(15) . . ?
C6 C7 C15 122.23(15) . . ?
C7 C8 C9 121.96(15) . . ?
C7 C8 C1 129.96(15) . . ?
C9 C8 C1 108.08(14) . . ?
C4 C9 C8 120.90(15) . . ?
C4 C9 C3 130.24(15) . . ?
C8 C9 C3 108.82(14) . . ?
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 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.49(15) . . ?
C17 C16 C3 120.59(14) . . ?
C21 C16 C3 120.82(15) . . ?
C18 C17 C16 120.62(16) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.30(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.44(17) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.16(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.97(17) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?

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 C10 -178.98(16) . . . . ?
C8 C1 C2 C3 0.12(19) . . . . ?
C1 C2 C3 C16 -128.03(15) . . . . ?
C10 C2 C3 C16 51.1(2) . . . . ?
C1 C2 C3 C9 -1.54(17) . . . . ?
C10 C2 C3 C9 177.63(14) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
C12 C4 C5 C6 -179.84(15) . . . . ?
C9 C4 C5 C13 -178.91(15) . . . . ?
C12 C4 C5 C13 0.7(2) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C13 C5 C6 C7 178.36(15) . . . . ?
C4 C5 C6 C14 179.80(15) . . . . ?
C13 C5 C6 C14 -0.7(2) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C14 C6 C7 C8 179.78(14) . . . . ?
C5 C6 C7 C15 -177.80(15) . . . . ?
C14 C6 C7 C15 1.3(2) . . . . ?
C6 C7 C8 C9 0.2(2) . . . . ?
C15 C7 C8 C9 178.76(15) . . . . ?
C6 C7 C8 C1 179.83(15) . . . . ?
C15 C7 C8 C1 -1.6(3) . . . . ?
C2 C1 C8 C7 -178.15(16) . . . . ?
C2 C1 C8 C9 1.50(19) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
C12 C4 C9 C8 -179.23(15) . . . . ?
C5 C4 C9 C3 -177.14(14) . . . . ?
C12 C4 C9 C3 3.3(3) . . . . ?
C7 C8 C9 C4 -0.8(2) . . . . ?
C1 C8 C9 C4 179.54(14) . . . . ?
C7 C8 C9 C3 177.22(13) . . . . ?
C1 C8 C9 C3 -2.47(17) . . . . ?
C16 C3 C9 C4 -57.3(2) . . . . ?
C2 C3 C9 C4 -179.84(15) . . . . ?
C16 C3 C9 C8 124.99(15) . . . . ?
C2 C3 C9 C8 2.43(16) . . . . ?
C9 C3 C16 C17 -46.5(2) . . . . ?
C2 C3 C16 C17 71.09(19) . . . . ?
C9 C3 C16 C21 137.16(17) . . . . ?
C2 C3 C16 C21 -105.25(18) . . . . ?
C21 C16 C17 C18 1.1(3) . . . . ?
C3 C16 C17 C18 -175.31(15) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C3 C16 C21 C20 175.40(17) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.037

_shelxl_version_number           2014-3

