# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1573277'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Compound1           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: A data collection strategy was chosen to achieve 99% completeness with 2theta = 27.5 angstrom.
The theta min limit was set to 4 angstrom during data
processing. It is noted that _cell_measurement_theta_min is 5.2 and that the crystal was relatively weakly diffracting.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[η8-Pn*Zr]2(μ-η6:η6-C6H6)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 Zr2'
_chemical_formula_sum            'C34 H42 Zr2'
_chemical_formula_weight         633.11

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P b n b'
_space_group_name_Hall           '-P 2bc 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, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.4361(3)
_cell_length_b                   14.4172(4)
_cell_length_c                   14.9673(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2899.33(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3664
_cell_measurement_theta_min      5.2
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 'from C6D6 solution at room temperature'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing, 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3305
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.196
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3305
_reflns_number_gt                2213
_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, 2001)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009) and WinGX (Farrugia, 2013) 
publication routines
;
_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)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         3305
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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 0.6448(2) 0.2618(2) 0.50308(19) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.6721(2) 0.1668(2) 0.50309(19) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.6015(2) 0.1124(2) 0.4561(2) 0.0278(7) Uani 1 1 d . . . . .
C4 C 0.5222(2) 0.1747(2) 0.42886(18) 0.0247(6) Uani 1 1 d . . . . .
C5 C 0.4693(2) 0.1821(2) 0.34488(19) 0.0281(7) Uani 1 1 d . . . . .
C6 C 0.4654(2) 0.2776(2) 0.3232(2) 0.0292(7) Uani 1 1 d . . . . .
C7 C 0.5169(2) 0.3314(2) 0.38783(19) 0.0268(7) Uani 1 1 d . . . . .
C8 C 0.5503(2) 0.2679(2) 0.45659(18) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.7020(3) 0.3392(2) 0.5463(2) 0.0384(8) Uani 1 1 d . . . . .
H9A H 0.6818 0.3450 0.6090 0.058 Uiso 1 1 calc R U . . .
H9B H 0.6882 0.3975 0.5149 0.058 Uiso 1 1 calc R U . . .
H9C H 0.7734 0.3257 0.5432 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7638(3) 0.1284(2) 0.5462(2) 0.0394(8) Uani 1 1 d . . . . .
H10A H 0.8109 0.1789 0.5577 0.059 Uiso 1 1 calc R U . . .
H10B H 0.7945 0.0827 0.5064 0.059 Uiso 1 1 calc R U . . .
H10C H 0.7459 0.0986 0.6028 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6098(3) 0.0093(2) 0.4422(2) 0.0386(8) Uani 1 1 d . . . . .
H11A H 0.6777 -0.0062 0.4236 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5628 -0.0102 0.3958 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5942 -0.0229 0.4982 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4214(3) 0.1054(2) 0.2926(2) 0.0394(8) Uani 1 1 d . . . . .
H12A H 0.3495 0.1055 0.3037 0.059 Uiso 1 1 calc R U . . .
H12B H 0.4495 0.0457 0.3113 0.059 Uiso 1 1 calc R U . . .
H12C H 0.4340 0.1147 0.2288 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4142(3) 0.3169(2) 0.2421(2) 0.0399(8) Uani 1 1 d . . . . .
H13A H 0.3430 0.3243 0.2545 0.060 Uiso 1 1 calc R U . . .
H13B H 0.4231 0.2747 0.1914 0.060 Uiso 1 1 calc R U . . .
H13C H 0.4432 0.3775 0.2275 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5249(3) 0.4353(2) 0.3871(2) 0.0390(8) Uani 1 1 d . . . . .
H14A H 0.5414 0.4564 0.3267 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5772 0.4548 0.4287 0.059 Uiso 1 1 calc R U . . .
H14C H 0.4612 0.4624 0.4056 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7831(2) 0.3139(2) 0.28923(19) 0.0299(7) Uani 1 1 d . . . . .
H15 H 0.7980 0.3696 0.3203 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8250(2) 0.2247(2) 0.31769(19) 0.0284(7) Uani 1 1 d . . . . .
H16 H 0.8739 0.2244 0.3635 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7947(2) 0.1367(2) 0.27858(19) 0.0281(7) Uani 1 1 d . . . . .
H17 H 0.8312 0.0813 0.2894 0.034 Uiso 1 1 calc R U . . .
Zr1 Zr 0.64893(2) 0.22505(2) 0.34087(2) 0.02327(11) 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 1.418(5) . ?
C1 C8 1.451(4) . ?
C1 C9 1.502(4) . ?
C1 Zr1 2.485(3) . ?
C2 C3 1.417(4) . ?
C2 C10 1.497(4) . ?
C2 Zr1 2.588(3) . ?
C3 C4 1.453(4) . ?
C3 C11 1.505(4) . ?
C3 Zr1 2.454(3) . ?
C4 C5 1.448(4) . ?
C4 C8 1.456(4) . ?
C4 Zr1 2.272(3) . ?
C5 C6 1.416(4) . ?
C5 C12 1.499(4) . ?
C5 Zr1 2.492(3) . ?
C6 C7 1.420(4) . ?
C6 C13 1.507(4) . ?
C6 Zr1 2.592(3) . ?
C7 C8 1.448(4) . ?
C7 C14 1.502(4) . ?
C7 Zr1 2.447(3) . ?
C8 Zr1 2.267(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.467(4) . ?
C15 C15 1.473(6) 4_655 ?
C15 Zr1 2.342(3) . ?
C15 Zr1 2.503(3) 4_655 ?
C15 H15 0.9500 . ?
C16 C17 1.455(4) . ?
C16 Zr1 2.391(3) . ?
C16 Zr1 2.399(3) 4_655 ?
C16 H16 0.9500 . ?
C17 C17 1.475(6) 4_655 ?
C17 Zr1 2.322(3) 4_655 ?
C17 Zr1 2.516(3) . ?
C17 H17 0.9500 . ?
Zr1 C17 2.322(3) 4_655 ?
Zr1 C16 2.399(3) 4_655 ?
Zr1 C15 2.503(3) 4_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 106.6(3) . . ?
C2 C1 C9 125.8(3) . . ?
C8 C1 C9 127.6(3) . . ?
C2 C1 Zr1 77.79(17) . . ?
C8 C1 Zr1 64.16(15) . . ?
C9 C1 Zr1 124.6(2) . . ?
C3 C2 C1 111.2(3) . . ?
C3 C2 C10 124.1(3) . . ?
C1 C2 C10 124.7(3) . . ?
C3 C2 Zr1 68.53(16) . . ?
C1 C2 Zr1 69.82(16) . . ?
C10 C2 Zr1 128.6(2) . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 C11 124.4(3) . . ?
C4 C3 C11 128.8(3) . . ?
C2 C3 Zr1 78.96(17) . . ?
C4 C3 Zr1 65.38(15) . . ?
C11 C3 Zr1 122.5(2) . . ?
C5 C4 C3 130.5(3) . . ?
C5 C4 C8 107.9(3) . . ?
C3 C4 C8 107.5(3) . . ?
C5 C4 Zr1 80.86(17) . . ?
C3 C4 Zr1 79.07(17) . . ?
C8 C4 Zr1 71.10(15) . . ?
C6 C5 C4 106.7(3) . . ?
C6 C5 C12 125.6(3) . . ?
C4 C5 C12 127.6(3) . . ?
C6 C5 Zr1 77.77(17) . . ?
C4 C5 Zr1 64.15(16) . . ?
C12 C5 Zr1 125.9(2) . . ?
C5 C6 C7 111.0(3) . . ?
C5 C6 C13 124.6(3) . . ?
C7 C6 C13 124.5(3) . . ?
C5 C6 Zr1 69.98(17) . . ?
C7 C6 Zr1 68.09(17) . . ?
C13 C6 Zr1 128.8(2) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C14 125.1(3) . . ?
C8 C7 C14 127.8(3) . . ?
C6 C7 Zr1 79.35(18) . . ?
C8 C7 Zr1 65.42(16) . . ?
C14 C7 Zr1 124.8(2) . . ?
C7 C8 C1 130.5(3) . . ?
C7 C8 C4 107.5(2) . . ?
C1 C8 C4 107.9(3) . . ?
C7 C8 Zr1 79.06(16) . . ?
C1 C8 Zr1 80.68(17) . . ?
C4 C8 Zr1 71.48(15) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C15 117.59(17) . 4_655 ?
C16 C15 Zr1 73.75(17) . . ?
C15 C15 Zr1 78.4(2) 4_655 . ?
C16 C15 Zr1 68.74(16) . 4_655 ?
C15 C15 Zr1 66.41(18) 4_655 4_655 ?
Zr1 C15 Zr1 104.94(12) . 4_655 ?
C16 C15 H15 121.2 . . ?
C15 C15 H15 121.2 4_655 . ?
Zr1 C15 H15 117.6 . . ?
Zr1 C15 H15 137.4 4_655 . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 Zr1 77.53(18) . . ?
C15 C16 Zr1 70.15(17) . . ?
C17 C16 Zr1 69.20(16) . 4_655 ?
C15 C16 Zr1 76.52(16) . 4_655 ?
Zr1 C16 Zr1 106.75(12) . 4_655 ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
Zr1 C16 H16 125.4 . . ?
Zr1 C16 H16 127.8 4_655 . ?
C16 C17 C17 117.43(18) . 4_655 ?
C16 C17 Zr1 74.94(17) . 4_655 ?
C17 C17 Zr1 79.58(18) 4_655 4_655 ?
C16 C17 Zr1 68.08(17) . . ?
C17 C17 Zr1 65.20(17) 4_655 . ?
Zr1 C17 Zr1 105.13(12) 4_655 . ?
C16 C17 H17 121.3 . . ?
C17 C17 H17 121.3 4_655 . ?
Zr1 C17 H17 115.1 4_655 . ?
Zr1 C17 H17 139.8 . . ?
C8 Zr1 C4 37.41(10) . . ?
C8 Zr1 C17 158.18(11) . 4_655 ?
C4 Zr1 C17 121.02(10) . 4_655 ?
C8 Zr1 C15 123.58(10) . . ?
C4 Zr1 C15 160.52(10) . . ?
C17 Zr1 C15 78.18(10) 4_655 . ?
C8 Zr1 C16 133.63(11) . . ?
C4 Zr1 C16 145.60(10) . . ?
C17 Zr1 C16 64.19(11) 4_655 . ?
C15 Zr1 C16 36.10(11) . . ?
C8 Zr1 C16 147.35(11) . 4_655 ?
C4 Zr1 C16 133.02(11) . 4_655 ?
C17 Zr1 C16 35.86(10) 4_655 4_655 ?
C15 Zr1 C16 64.04(10) . 4_655 ?
C16 Zr1 C16 73.25(12) . 4_655 ?
C8 Zr1 C7 35.52(10) . . ?
C4 Zr1 C7 59.35(10) . . ?
C17 Zr1 C7 143.23(10) 4_655 . ?
C15 Zr1 C7 108.05(11) . . ?
C16 Zr1 C7 139.47(11) . . ?
C16 Zr1 C7 113.04(10) 4_655 . ?
C8 Zr1 C3 59.42(10) . . ?
C4 Zr1 C3 35.55(10) . . ?
C17 Zr1 C3 105.23(10) 4_655 . ?
C15 Zr1 C3 142.55(11) . . ?
C16 Zr1 C3 110.95(10) . . ?
C16 Zr1 C3 137.05(11) 4_655 . ?
C7 Zr1 C3 91.41(10) . . ?
C8 Zr1 C1 35.17(10) . . ?
C4 Zr1 C1 59.01(10) . . ?
C17 Zr1 C1 151.18(11) 4_655 . ?
C15 Zr1 C1 102.89(10) . . ?
C16 Zr1 C1 99.46(10) . . ?
C16 Zr1 C1 165.94(11) 4_655 . ?
C7 Zr1 C1 64.52(10) . . ?
C3 Zr1 C1 56.53(10) . . ?
C8 Zr1 C5 58.88(10) . . ?
C4 Zr1 C5 34.99(10) . . ?
C17 Zr1 C5 101.40(10) 4_655 . ?
C15 Zr1 C5 152.75(11) . . ?
C16 Zr1 C5 163.94(11) . . ?
C16 Zr1 C5 99.48(10) 4_655 . ?
C7 Zr1 C5 56.44(10) . . ?
C3 Zr1 C5 64.34(10) . . ?
C1 Zr1 C5 90.45(10) . . ?
C8 Zr1 C15 131.95(10) . 4_655 ?
C4 Zr1 C15 152.61(11) . 4_655 ?
C17 Zr1 C15 64.08(10) 4_655 4_655 ?
C15 Zr1 C15 35.19(14) . 4_655 ?
C16 Zr1 C15 61.78(10) . 4_655 ?
C16 Zr1 C15 34.74(10) 4_655 4_655 ?
C7 Zr1 C15 99.64(10) . 4_655 ?
C3 Zr1 C15 168.62(10) . 4_655 ?
C1 Zr1 C15 131.23(10) . 4_655 ?
C5 Zr1 C15 119.96(10) . 4_655 ?
C8 Zr1 C17 151.21(10) . . ?
C4 Zr1 C17 129.55(10) . . ?
C17 Zr1 C17 35.22(14) 4_655 . ?
C15 Zr1 C17 63.61(10) . . ?
C16 Zr1 C17 34.39(10) . . ?
C16 Zr1 C17 61.22(10) 4_655 . ?
C7 Zr1 C17 171.07(10) . . ?
C3 Zr1 C17 97.32(10) . . ?
C1 Zr1 C17 119.16(10) . . ?
C5 Zr1 C17 129.55(10) . . ?
C15 Zr1 C17 71.74(10) 4_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 2.1(3) . . . . ?
C9 C1 C2 C3 -180.0(3) . . . . ?
Zr1 C1 C2 C3 -55.9(2) . . . . ?
C8 C1 C2 C10 -178.4(3) . . . . ?
C9 C1 C2 C10 -0.4(5) . . . . ?
Zr1 C1 C2 C10 123.6(3) . . . . ?
C8 C1 C2 Zr1 58.02(18) . . . . ?
C9 C1 C2 Zr1 -124.1(3) . . . . ?
C1 C2 C3 C4 -3.2(3) . . . . ?
C10 C2 C3 C4 177.2(3) . . . . ?
Zr1 C2 C3 C4 -59.87(18) . . . . ?
C1 C2 C3 C11 178.6(3) . . . . ?
C10 C2 C3 C11 -0.9(5) . . . . ?
Zr1 C2 C3 C11 122.0(3) . . . . ?
C1 C2 C3 Zr1 56.6(2) . . . . ?
C10 C2 C3 Zr1 -122.9(3) . . . . ?
C2 C3 C4 C5 136.9(3) . . . . ?
C11 C3 C4 C5 -45.1(5) . . . . ?
Zr1 C3 C4 C5 67.8(3) . . . . ?
C2 C3 C4 C8 3.0(3) . . . . ?
C11 C3 C4 C8 -178.9(3) . . . . ?
Zr1 C3 C4 C8 -66.01(18) . . . . ?
C2 C3 C4 Zr1 69.0(2) . . . . ?
C11 C3 C4 Zr1 -112.9(3) . . . . ?
C3 C4 C5 C6 -134.0(3) . . . . ?
C8 C4 C5 C6 -0.3(3) . . . . ?
Zr1 C4 C5 C6 -67.0(2) . . . . ?
C3 C4 C5 C12 49.6(5) . . . . ?
C8 C4 C5 C12 -176.7(3) . . . . ?
Zr1 C4 C5 C12 116.7(3) . . . . ?
C3 C4 C5 Zr1 -67.1(3) . . . . ?
C8 C4 C5 Zr1 66.62(19) . . . . ?
C4 C5 C6 C7 2.3(3) . . . . ?
C12 C5 C6 C7 178.8(3) . . . . ?
Zr1 C5 C6 C7 -55.6(2) . . . . ?
C4 C5 C6 C13 -178.1(3) . . . . ?
C12 C5 C6 C13 -1.7(5) . . . . ?
Zr1 C5 C6 C13 124.0(3) . . . . ?
C4 C5 C6 Zr1 57.93(19) . . . . ?
C12 C5 C6 Zr1 -125.6(3) . . . . ?
C5 C6 C7 C8 -3.4(3) . . . . ?
C13 C6 C7 C8 177.1(3) . . . . ?
Zr1 C6 C7 C8 -60.06(19) . . . . ?
C5 C6 C7 C14 -178.0(3) . . . . ?
C13 C6 C7 C14 2.5(5) . . . . ?
Zr1 C6 C7 C14 125.3(3) . . . . ?
C5 C6 C7 Zr1 56.7(2) . . . . ?
C13 C6 C7 Zr1 -122.9(3) . . . . ?
C6 C7 C8 C1 137.0(3) . . . . ?
C14 C7 C8 C1 -48.6(5) . . . . ?
Zr1 C7 C8 C1 67.5(3) . . . . ?
C6 C7 C8 C4 3.1(3) . . . . ?
C14 C7 C8 C4 177.5(3) . . . . ?
Zr1 C7 C8 C4 -66.42(18) . . . . ?
C6 C7 C8 Zr1 69.5(2) . . . . ?
C14 C7 C8 Zr1 -116.1(3) . . . . ?
C2 C1 C8 C7 -133.9(3) . . . . ?
C9 C1 C8 C7 48.2(5) . . . . ?
Zr1 C1 C8 C7 -66.8(3) . . . . ?
C2 C1 C8 C4 -0.1(3) . . . . ?
C9 C1 C8 C4 -178.0(3) . . . . ?
Zr1 C1 C8 C4 66.96(18) . . . . ?
C2 C1 C8 Zr1 -67.1(2) . . . . ?
C9 C1 C8 Zr1 115.0(3) . . . . ?
C5 C4 C8 C7 -1.7(3) . . . . ?
C3 C4 C8 C7 143.1(2) . . . . ?
Zr1 C4 C8 C7 71.62(19) . . . . ?
C5 C4 C8 C1 -146.6(2) . . . . ?
C3 C4 C8 C1 -1.8(3) . . . . ?
Zr1 C4 C8 C1 -73.27(19) . . . . ?
C5 C4 C8 Zr1 -73.3(2) . . . . ?
C3 C4 C8 Zr1 71.47(19) . . . . ?
C15 C15 C16 C17 -7.5(5) 4_655 . . . ?
Zr1 C15 C16 C17 59.7(3) . . . . ?
Zr1 C15 C16 C17 -54.0(3) 4_655 . . . ?
C15 C15 C16 Zr1 -67.1(3) 4_655 . . . ?
Zr1 C15 C16 Zr1 -113.68(9) 4_655 . . . ?
C15 C15 C16 Zr1 46.5(3) 4_655 . . 4_655 ?
Zr1 C15 C16 Zr1 113.68(9) . . . 4_655 ?
C15 C16 C17 C17 -12.2(5) . . . 4_655 ?
Zr1 C16 C17 C17 44.1(3) . . . 4_655 ?
Zr1 C16 C17 C17 -69.5(3) 4_655 . . 4_655 ?
C15 C16 C17 Zr1 57.3(3) . . . 4_655 ?
Zr1 C16 C17 Zr1 113.56(9) . . . 4_655 ?
C15 C16 C17 Zr1 -56.3(3) . . . . ?
Zr1 C16 C17 Zr1 -113.56(9) 4_655 . . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.087





_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1573279'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Compound3           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         102 Note  
RESPONSE: A data collection strategy was chosen to achieve 99% completeness with 2theta = 27.5 angstrom.
The theta min limit was set to 4 angstrom during data
processing. It is noted that _cell_measurement_theta_min is 5.097 and that the 
crystal was relatively weakly diffracting.
;

_vrf_PLAT220_Compound3           
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Visual inspection of the thermal ellipsoids
do not find any to be overly elongated in any direction.
C35 and C35A are methine carbon atoms bound to
C36/C37 and C36A/C37A respectively which are methyl
groups. These groups havve slightly
elongated thermal ellipsoids which
are consistent with the expected motion of these groups.
;
_vrf_PLAT242_Compound3           
;
PROBLEM: Low    ?MainMol? Ueq as Compared to Neighbors of       C35A Check 
RESPONSE: Visual inspection of the thermal ellipsoids
do not find any to be overly elongated in any direction.
C35 and C35A are methine carbon atoms bound to
C36/C37 and C36A/C37A respectively which are methyl
groups. These groups have slightly
elongated thermal ellipsoids which
are consistent with the expected motion of these groups.
;
# 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         'C37 H48 Zr2'
_chemical_formula_sum            'C37 H48 Zr2'
_chemical_formula_weight         675.19

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.45220(10)
_cell_length_b                   15.4296(2)
_cell_length_c                   23.2350(3)
_cell_angle_alpha                89.0970(10)
_cell_angle_beta                 88.3210(10)
_cell_angle_gamma                72.4180(10)
_cell_volume                     3228.91(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14509
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_recrystallization_method 
'benzene solution at ambient temperature'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing, 1995)
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            26410
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         5.119
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             14721
_reflns_number_gt                9962
_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, 2001)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+2.5353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14721
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.1185(5) 0.1966(3) -0.02772(16) 0.0338(9) Uani 1 1 d . . . . .
C2 C 0.2720(6) 0.1796(3) -0.03540(17) 0.0412(11) Uani 1 1 d . . . . .
C3 C 0.3141(5) 0.2583(3) -0.02420(17) 0.0379(10) Uani 1 1 d . . . . .
C4 C 0.1773(5) 0.3290(3) -0.01028(16) 0.0336(9) Uani 1 1 d . . . . .
C5 C 0.1423(5) 0.3962(2) 0.03513(16) 0.0302(9) Uani 1 1 d . . . . .
C6 C -0.0005(5) 0.4014(3) 0.05611(16) 0.0327(9) Uani 1 1 d . . . . .
C7 C -0.0554(5) 0.3355(3) 0.02883(17) 0.0351(10) Uani 1 1 d . . . . .
C8 C 0.0545(5) 0.2917(3) -0.01374(16) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.0327(7) 0.1289(3) -0.0372(2) 0.0603(15) Uani 1 1 d . . . . .
H9A H 0.0160 0.1253 -0.0784 0.090 Uiso 1 1 calc R U . . .
H9B H -0.0631 0.1490 -0.0163 0.090 Uiso 1 1 calc R U . . .
H9C H 0.0900 0.0688 -0.0229 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3777(7) 0.0890(3) -0.0530(2) 0.0601(15) Uani 1 1 d . . . . .
H10A H 0.3438 0.0401 -0.0359 0.090 Uiso 1 1 calc R U . . .
H10B H 0.4772 0.0839 -0.0394 0.090 Uiso 1 1 calc R U . . .
H10C H 0.3811 0.0842 -0.0950 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4648(5) 0.2685(4) -0.0330(2) 0.0529(13) Uani 1 1 d . . . . .
H11A H 0.5395 0.2088 -0.0300 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4815 0.3088 -0.0036 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4726 0.2946 -0.0713 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2312(6) 0.4584(3) 0.05146(19) 0.0440(11) Uani 1 1 d . . . . .
H12A H 0.1922 0.5172 0.0319 0.066 Uiso 1 1 calc R U . . .
H12B H 0.3355 0.4308 0.0399 0.066 Uiso 1 1 calc R U . . .
H12C H 0.2235 0.4675 0.0932 0.066 Uiso 1 1 calc R U . . .
C13 C -0.0837(6) 0.4669(3) 0.10143(19) 0.0473(12) Uani 1 1 d . . . . .
H13A H -0.0132 0.4789 0.1280 0.071 Uiso 1 1 calc R U . . .
H13B H -0.1520 0.4407 0.1228 0.071 Uiso 1 1 calc R U . . .
H13C H -0.1403 0.5240 0.0831 0.071 Uiso 1 1 calc R U . . .
C14 C -0.2061(5) 0.3242(3) 0.0406(2) 0.0483(12) Uani 1 1 d . . . . .
H14A H -0.2802 0.3695 0.0184 0.072 Uiso 1 1 calc R U . . .
H14B H -0.2313 0.3327 0.0818 0.072 Uiso 1 1 calc R U . . .
H14C H -0.2050 0.2630 0.0294 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3902(4) 0.0383(3) 0.29337(15) 0.0284(8) Uani 1 1 d . . . . .
C16 C 0.4586(4) -0.0301(3) 0.25225(17) 0.0318(9) Uani 1 1 d . . . . .
C17 C 0.3539(4) -0.0685(3) 0.22942(16) 0.0293(9) Uani 1 1 d . . . . .
C18 C 0.2146(4) -0.0276(2) 0.26009(15) 0.0260(8) Uani 1 1 d . . . . .
C19 C 0.0664(4) 0.0059(3) 0.23953(16) 0.0286(9) Uani 1 1 d . . . . .
C20 C -0.0018(4) 0.0898(3) 0.26841(16) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.1013(4) 0.1121(2) 0.30363(15) 0.0262(8) Uani 1 1 d . . . . .
C22 C 0.2381(4) 0.0387(2) 0.29926(15) 0.0265(8) Uani 1 1 d . . . . .
C23 C 0.4683(5) 0.0879(3) 0.32999(19) 0.0413(10) Uani 1 1 d . . . . .
H23A H 0.5071 0.0509 0.3640 0.062 Uiso 1 1 calc R U . . .
H23B H 0.3982 0.1460 0.3422 0.062 Uiso 1 1 calc R U . . .
H23C H 0.5506 0.0993 0.3077 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6225(5) -0.0588(3) 0.2373(2) 0.0443(11) Uani 1 1 d . . . . .
H24A H 0.6762 -0.1026 0.2661 0.066 Uiso 1 1 calc R U . . .
H24B H 0.6581 -0.0053 0.2368 0.066 Uiso 1 1 calc R U . . .
H24C H 0.6396 -0.0870 0.1992 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3863(5) -0.1440(3) 0.18615(18) 0.0422(11) Uani 1 1 d . . . . .
H25A H 0.4922 -0.1627 0.1754 0.063 Uiso 1 1 calc R U . . .
H25B H 0.3276 -0.1225 0.1518 0.063 Uiso 1 1 calc R U . . .
H25C H 0.3601 -0.1958 0.2030 0.063 Uiso 1 1 calc R U . . .
C26 C -0.0067(5) -0.0425(3) 0.19988(18) 0.0386(10) Uani 1 1 d . . . . .
H26A H 0.0652 -0.0739 0.1700 0.058 Uiso 1 1 calc R U . . .
H26B H -0.0910 0.0017 0.1818 0.058 Uiso 1 1 calc R U . . .
H26C H -0.0418 -0.0870 0.2219 0.058 Uiso 1 1 calc R U . . .
C27 C -0.1614(5) 0.1463(3) 0.26358(19) 0.0393(10) Uani 1 1 d . . . . .
H27A H -0.2156 0.1417 0.2996 0.059 Uiso 1 1 calc R U . . .
H27B H -0.2061 0.1239 0.2317 0.059 Uiso 1 1 calc R U . . .
H27C H -0.1666 0.2099 0.2564 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0647(5) 0.1933(3) 0.34298(18) 0.0360(10) Uani 1 1 d . . . . .
H28A H 0.0077 0.2477 0.3220 0.054 Uiso 1 1 calc R U . . .
H28B H 0.1569 0.2021 0.3562 0.054 Uiso 1 1 calc R U . . .
H28C H 0.0057 0.1828 0.3763 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3527(4) 0.1866(2) 0.14427(14) 0.0225(8) Uani 1 1 d . . . . .
C30 C 0.3403(4) 0.1072(2) 0.11394(15) 0.0250(8) Uani 1 1 d . . . . .
C31 C 0.2019(4) 0.0825(3) 0.11198(16) 0.0276(8) Uani 1 1 d . . . . .
C32 C 0.0646(5) 0.1559(3) 0.12401(16) 0.0290(9) Uani 1 1 d . . . . .
C33 C 0.0755(4) 0.2283(3) 0.16241(15) 0.0252(8) Uani 1 1 d . . . . .
C34 C 0.2179(4) 0.2434(2) 0.17294(15) 0.0232(8) Uani 1 1 d . . . . .
C35 C 0.5041(4) 0.1957(3) 0.15853(17) 0.0324(9) Uani 1 1 d . . . . .
H35 H 0.5273 0.1716 0.1985 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6283(5) 0.1416(3) 0.1190(2) 0.0484(12) Uani 1 1 d . . . . .
H36A H 0.6430 0.0765 0.1250 0.073 Uiso 1 1 calc R U . . .
H36B H 0.7201 0.1556 0.1274 0.073 Uiso 1 1 calc R U . . .
H36C H 0.6023 0.1578 0.0789 0.073 Uiso 1 1 calc R U . . .
C37 C 0.5042(5) 0.2941(3) 0.1579(2) 0.0505(13) Uani 1 1 d . . . . .
H37A H 0.4868 0.3189 0.1188 0.076 Uiso 1 1 calc R U . . .
H37B H 0.6005 0.2973 0.1706 0.076 Uiso 1 1 calc R U . . .
H37C H 0.4255 0.3296 0.1841 0.076 Uiso 1 1 calc R U . . .
Zr1 Zr 0.18000(4) 0.23815(2) 0.06774(2) 0.02387(9) Uani 1 1 d . . . . .
Zr2 Zr 0.22866(4) 0.09596(2) 0.20834(2) 0.02352(9) Uani 1 1 d . . . . .
H30 H 0.421(5) 0.069(3) 0.0969(17) 0.028 Uiso 1 1 d . U . . .
H31 H 0.197(4) 0.037(3) 0.0874(17) 0.028 Uiso 1 1 d . U . . .
H32 H -0.035(5) 0.146(3) 0.1236(16) 0.028 Uiso 1 1 d . U . . .
H33 H -0.009(4) 0.276(3) 0.1799(16) 0.028 Uiso 1 1 d . U . . .
H34 H 0.215(4) 0.303(3) 0.1875(16) 0.028 Uiso 1 1 d . U . . .
C1A C -0.1292(5) 0.8618(3) 0.45554(16) 0.0308(9) Uani 1 1 d . . . . .
C2A C -0.0420(5) 0.9159(2) 0.43320(16) 0.0299(9) Uani 1 1 d . . . . .
C3A C 0.0939(5) 0.8957(2) 0.46161(16) 0.0285(9) Uani 1 1 d . . . . .
C4A C 0.0895(5) 0.8300(3) 0.50653(15) 0.0293(9) Uani 1 1 d . . . . .
C5A C 0.2016(5) 0.7497(3) 0.52640(16) 0.0365(10) Uani 1 1 d . . . . .
C6A C 0.1300(6) 0.6813(3) 0.53300(16) 0.0393(11) Uani 1 1 d . . . . .
C7A C -0.0199(5) 0.7136(3) 0.51682(16) 0.0342(10) Uani 1 1 d . . . . .
C8A C -0.0490(5) 0.8086(3) 0.50195(15) 0.0297(9) Uani 1 1 d . . . . .
C9A C -0.2824(5) 0.8667(3) 0.43685(19) 0.0415(11) Uani 1 1 d . . . . .
H9A1 H -0.3546 0.9207 0.4535 0.062 Uiso 1 1 calc R U . . .
H9A2 H -0.3066 0.8121 0.4501 0.062 Uiso 1 1 calc R U . . .
H9A3 H -0.2859 0.8705 0.3947 0.062 Uiso 1 1 calc R U . . .
C10A C -0.0892(5) 0.9847(3) 0.38635(18) 0.0414(11) Uani 1 1 d . . . . .
H10D H -0.1493 1.0426 0.4029 0.062 Uiso 1 1 calc R U . . .
H10E H -0.1481 0.9637 0.3588 0.062 Uiso 1 1 calc R U . . .
H10F H -0.0012 0.9931 0.3665 0.062 Uiso 1 1 calc R U . . .
C11A C 0.2131(5) 0.9412(3) 0.45052(19) 0.0394(10) Uani 1 1 d . . . . .
H11D H 0.2239 0.9506 0.4090 0.059 Uiso 1 1 calc R U . . .
H11E H 0.3075 0.9024 0.4653 0.059 Uiso 1 1 calc R U . . .
H11F H 0.1852 1.0000 0.4700 0.059 Uiso 1 1 calc R U . . .
C12A C 0.3543(6) 0.7444(4) 0.5453(2) 0.0549(13) Uani 1 1 d . . . . .
H12D H 0.3501 0.7611 0.5860 0.082 Uiso 1 1 calc R U . . .
H12E H 0.3925 0.7864 0.5221 0.082 Uiso 1 1 calc R U . . .
H12F H 0.4202 0.6822 0.5403 0.082 Uiso 1 1 calc R U . . .
C13A C 0.2034(7) 0.5871(3) 0.5559(2) 0.0610(15) Uani 1 1 d . . . . .
H13D H 0.3100 0.5695 0.5466 0.092 Uiso 1 1 calc R U . . .
H13E H 0.1599 0.5441 0.5382 0.092 Uiso 1 1 calc R U . . .
H13F H 0.1880 0.5862 0.5977 0.092 Uiso 1 1 calc R U . . .
C14A C -0.1323(6) 0.6618(3) 0.5208(2) 0.0504(13) Uani 1 1 d . . . . .
H14D H -0.0805 0.5965 0.5235 0.076 Uiso 1 1 calc R U . . .
H14E H -0.1930 0.6741 0.4864 0.076 Uiso 1 1 calc R U . . .
H14F H -0.1963 0.6811 0.5551 0.076 Uiso 1 1 calc R U . . .
C15A C 0.1393(4) 0.6174(2) 0.18274(16) 0.0281(8) Uani 1 1 d . . . . .
C16A C 0.0050(5) 0.6097(3) 0.20627(17) 0.0321(9) Uani 1 1 d . . . . .
C17A C 0.0303(4) 0.5290(3) 0.24076(16) 0.0309(9) Uani 1 1 d . . . . .
C18A C 0.1868(4) 0.4805(2) 0.23485(15) 0.0252(8) Uani 1 1 d . . . . .
C19A C 0.2929(4) 0.4339(2) 0.27677(16) 0.0272(8) Uani 1 1 d . . . . .
C20A C 0.4233(4) 0.4591(2) 0.26588(16) 0.0281(8) Uani 1 1 d . . . . .
C21A C 0.4014(4) 0.5251(3) 0.22049(16) 0.0278(8) Uani 1 1 d . . . . .
C22A C 0.2547(4) 0.5368(2) 0.19971(14) 0.0231(8) Uani 1 1 d . . . . .
C23A C 0.1557(5) 0.6911(3) 0.14246(18) 0.0390(10) Uani 1 1 d . . . . .
H23D H 0.1429 0.6749 0.1028 0.058 Uiso 1 1 calc R U . . .
H23E H 0.2547 0.6981 0.1461 0.058 Uiso 1 1 calc R U . . .
H23F H 0.0802 0.7485 0.1523 0.058 Uiso 1 1 calc R U . . .
C24A C -0.1455(5) 0.6767(3) 0.1967(2) 0.0477(12) Uani 1 1 d . . . . .
H24D H -0.1348 0.7371 0.1891 0.072 Uiso 1 1 calc R U . . .
H24E H -0.2089 0.6789 0.2311 0.072 Uiso 1 1 calc R U . . .
H24F H -0.1907 0.6578 0.1636 0.072 Uiso 1 1 calc R U . . .
C25A C -0.0873(5) 0.4953(3) 0.2704(2) 0.0447(11) Uani 1 1 d . . . . .
H25D H -0.1737 0.5472 0.2803 0.067 Uiso 1 1 calc R U . . .
H25E H -0.0475 0.4622 0.3056 0.067 Uiso 1 1 calc R U . . .
H25F H -0.1171 0.4547 0.2446 0.067 Uiso 1 1 calc R U . . .
C26A C 0.2772(5) 0.3640(3) 0.32005(19) 0.0415(11) Uani 1 1 d . . . . .
H26D H 0.3014 0.3045 0.3015 0.062 Uiso 1 1 calc R U . . .
H26E H 0.1748 0.3809 0.3353 0.062 Uiso 1 1 calc R U . . .
H26F H 0.3451 0.3608 0.3516 0.062 Uiso 1 1 calc R U . . .
C27A C 0.5662(5) 0.4196(3) 0.2967(2) 0.0411(10) Uani 1 1 d . . . . .
H27D H 0.5452 0.3979 0.3349 0.062 Uiso 1 1 calc R U . . .
H27E H 0.6159 0.4663 0.3008 0.062 Uiso 1 1 calc R U . . .
H27F H 0.6308 0.3686 0.2745 0.062 Uiso 1 1 calc R U . . .
C28A C 0.5180(5) 0.5623(3) 0.19359(19) 0.0387(10) Uani 1 1 d . . . . .
H28D H 0.5711 0.5219 0.1627 0.058 Uiso 1 1 calc R U . . .
H28E H 0.5883 0.5662 0.2229 0.058 Uiso 1 1 calc R U . . .
H28F H 0.4705 0.6230 0.1777 0.058 Uiso 1 1 calc R U . . .
C29A C 0.3048(4) 0.6804(2) 0.36044(14) 0.0236(8) Uani 1 1 d . . . . .
C30A C 0.1944(4) 0.7446(2) 0.32534(15) 0.0252(8) Uani 1 1 d . . . . .
C31A C 0.0417(4) 0.7409(3) 0.32702(15) 0.0254(8) Uani 1 1 d . . . . .
C32A C -0.0072(5) 0.6756(3) 0.36309(17) 0.0296(9) Uani 1 1 d . . . . .
C33A C 0.1116(5) 0.5939(3) 0.38068(16) 0.0280(9) Uani 1 1 d . . . . .
C34A C 0.2597(5) 0.6052(3) 0.38706(16) 0.0257(8) Uani 1 1 d . . . . .
C35A C 0.4692(4) 0.6717(3) 0.35378(17) 0.0329(9) Uani 1 1 d . . . . .
H35A H 0.5124 0.6257 0.3232 0.040 Uiso 1 1 calc R U . . .
C36A C 0.5540(6) 0.6385(4) 0.4086(3) 0.0750(19) Uani 1 1 d . . . . .
H36D H 0.5273 0.6871 0.4373 0.113 Uiso 1 1 calc R U . . .
H36E H 0.6609 0.6215 0.4000 0.113 Uiso 1 1 calc R U . . .
H36F H 0.5283 0.5854 0.4239 0.113 Uiso 1 1 calc R U . . .
C37A C 0.4979(6) 0.7588(4) 0.3353(3) 0.0634(16) Uani 1 1 d . . . . .
H37D H 0.4589 0.7761 0.2968 0.095 Uiso 1 1 calc R U . . .
H37E H 0.6050 0.7501 0.3345 0.095 Uiso 1 1 calc R U . . .
H37F H 0.4486 0.8069 0.3627 0.095 Uiso 1 1 calc R U . . .
Zr1A Zr 0.10422(4) 0.74351(2) 0.42723(2) 0.02619(10) Uani 1 1 d . . . . .
Zr2A Zr 0.19268(4) 0.60131(2) 0.28809(2) 0.02376(9) Uani 1 1 d . . . . .
H30B H 0.217(4) 0.795(3) 0.3095(16) 0.029 Uiso 1 1 d . U . . .
H34B H 0.330(5) 0.560(3) 0.4042(18) 0.037(12) Uiso 1 1 d . . . . .
H31B H -0.018(5) 0.785(3) 0.3091(19) 0.044 Uiso 1 1 d . U . . .
H32B H -0.099(5) 0.674(3) 0.3608(19) 0.044 Uiso 1 1 d . U . . .
H33B H 0.094(5) 0.550(3) 0.4035(19) 0.044 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(6) . ?
C1 C8 1.446(6) . ?
C1 C9 1.526(6) . ?
C1 Zr1 2.452(4) . ?
C2 C3 1.417(6) . ?
C2 C10 1.507(6) . ?
C2 Zr1 2.605(4) . ?
C3 C4 1.450(6) . ?
C3 C11 1.487(6) . ?
C3 Zr1 2.515(4) . ?
C4 C8 1.448(6) . ?
C4 C5 1.451(5) . ?
C4 Zr1 2.270(4) . ?
C5 C6 1.401(6) . ?
C5 C12 1.512(6) . ?
C5 Zr1 2.466(4) . ?
C6 C7 1.437(6) . ?
C6 C13 1.502(6) . ?
C6 Zr1 2.596(4) . ?
C7 C8 1.432(6) . ?
C7 C14 1.503(6) . ?
C7 Zr1 2.466(4) . ?
C8 Zr1 2.273(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.424(6) . ?
C15 C22 1.438(5) . ?
C15 C23 1.502(6) . ?
C15 Zr2 2.515(4) . ?
C16 C17 1.416(6) . ?
C16 C24 1.508(6) . ?
C16 Zr2 2.658(4) . ?
C17 C18 1.448(5) . ?
C17 C25 1.505(6) . ?
C17 Zr2 2.502(4) . ?
C18 C19 1.433(5) . ?
C18 C22 1.451(5) . ?
C18 Zr2 2.274(3) . ?
C19 C20 1.428(5) . ?
C19 C26 1.502(5) . ?
C19 Zr2 2.449(4) . ?
C20 C21 1.413(5) . ?
C20 C27 1.504(6) . ?
C20 Zr2 2.578(4) . ?
C21 C22 1.441(5) . ?
C21 C28 1.510(5) . ?
C21 Zr2 2.469(3) . ?
C22 Zr2 2.270(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 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 C30 1.460(5) . ?
C29 C34 1.460(5) . ?
C29 C35 1.526(5) . ?
C29 Zr1 2.408(4) . ?
C29 Zr2 2.524(3) . ?
C30 C31 1.470(5) . ?
C30 Zr1 2.389(4) . ?
C30 Zr2 2.433(4) . ?
C30 H30 0.89(4) . ?
C31 C32 1.465(6) . ?
C31 Zr2 2.280(4) . ?
C31 Zr1 2.549(4) . ?
C31 H31 0.92(4) . ?
C32 C33 1.470(5) . ?
C32 Zr1 2.282(4) . ?
C32 Zr2 2.521(4) . ?
C32 H32 1.00(4) . ?
C33 C34 1.461(5) . ?
C33 Zr2 2.375(4) . ?
C33 Zr1 2.406(4) . ?
C33 H33 0.99(4) . ?
C34 Zr2 2.381(4) . ?
C34 Zr1 2.487(3) . ?
C34 H34 0.98(4) . ?
C35 C36 1.512(6) . ?
C35 C37 1.519(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C1A C2A 1.422(5) . ?
C1A C8A 1.433(6) . ?
C1A C9A 1.504(6) . ?
C1A Zr1A 2.480(4) . ?
C2A C3A 1.409(6) . ?
C2A C10A 1.489(6) . ?
C2A Zr1A 2.604(4) . ?
C3A C4A 1.452(5) . ?
C3A C11A 1.511(5) . ?
C3A Zr1A 2.465(4) . ?
C4A C5A 1.445(6) . ?
C4A C8A 1.451(6) . ?
C4A Zr1A 2.268(3) . ?
C5A C6A 1.420(6) . ?
C5A C12A 1.499(7) . ?
C5A Zr1A 2.520(4) . ?
C6A C7A 1.413(6) . ?
C6A C13A 1.505(6) . ?
C6A Zr1A 2.615(4) . ?
C7A C8A 1.446(5) . ?
C7A C14A 1.510(6) . ?
C7A Zr1A 2.465(4) . ?
C8A Zr1A 2.269(4) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A C16A 1.404(6) . ?
C15A C22A 1.443(5) . ?
C15A C23A 1.503(5) . ?
C15A Zr2A 2.507(4) . ?
C16A C17A 1.431(6) . ?
C16A C24A 1.505(6) . ?
C16A Zr2A 2.613(4) . ?
C17A C18A 1.446(5) . ?
C17A C25A 1.507(6) . ?
C17A Zr2A 2.446(4) . ?
C18A C19A 1.439(5) . ?
C18A C22A 1.456(5) . ?
C18A Zr2A 2.269(3) . ?
C19A C20A 1.415(5) . ?
C19A C26A 1.501(5) . ?
C19A Zr2A 2.483(3) . ?
C20A C21A 1.430(5) . ?
C20A C27A 1.501(6) . ?
C20A Zr2A 2.629(4) . ?
C21A C22A 1.440(5) . ?
C21A C28A 1.505(5) . ?
C21A Zr2A 2.493(4) . ?
C22A Zr2A 2.279(3) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.461(5) . ?
C29A C34A 1.474(5) . ?
C29A C35A 1.522(5) . ?
C29A Zr1A 2.390(4) . ?
C29A Zr2A 2.528(3) . ?
C30A C31A 1.461(5) . ?
C30A Zr2A 2.391(4) . ?
C30A Zr1A 2.494(4) . ?
C30A H30B 0.94(4) . ?
C31A C32A 1.471(5) . ?
C31A Zr2A 2.372(4) . ?
C31A Zr1A 2.423(4) . ?
C31A H31B 0.85(5) . ?
C32A C33A 1.474(6) . ?
C32A Zr1A 2.288(4) . ?
C32A Zr2A 2.546(4) . ?
C32A H32B 0.88(5) . ?
C33A C34A 1.474(6) . ?
C33A Zr2A 2.275(4) . ?
C33A Zr1A 2.546(4) . ?
C33A H33B 0.91(4) . ?
C34A Zr1A 2.382(4) . ?
C34A Zr2A 2.410(4) . ?
C34A H34B 0.90(4) . ?
C35A C37A 1.502(6) . ?
C35A C36A 1.524(6) . ?
C35A H35A 1.0000 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 107.8(4) . . ?
C2 C1 C9 126.1(4) . . ?
C8 C1 C9 126.0(4) . . ?
C2 C1 Zr1 80.0(2) . . ?
C8 C1 Zr1 65.5(2) . . ?
C9 C1 Zr1 123.5(3) . . ?
C1 C2 C3 111.2(4) . . ?
C1 C2 C10 124.0(4) . . ?
C3 C2 C10 124.8(5) . . ?
C1 C2 Zr1 68.0(2) . . ?
C3 C2 Zr1 70.5(2) . . ?
C10 C2 Zr1 128.6(3) . . ?
C2 C3 C4 105.7(4) . . ?
C2 C3 C11 126.4(4) . . ?
C4 C3 C11 127.4(4) . . ?
C2 C3 Zr1 77.5(2) . . ?
C4 C3 Zr1 63.3(2) . . ?
C11 C3 Zr1 129.6(3) . . ?
C8 C4 C3 108.8(4) . . ?
C8 C4 C5 108.0(4) . . ?
C3 C4 C5 130.5(4) . . ?
C8 C4 Zr1 71.5(2) . . ?
C3 C4 Zr1 81.9(2) . . ?
C5 C4 Zr1 79.7(2) . . ?
C6 C5 C4 106.4(3) . . ?
C6 C5 C12 125.8(4) . . ?
C4 C5 C12 127.3(4) . . ?
C6 C5 Zr1 79.1(2) . . ?
C4 C5 Zr1 64.9(2) . . ?
C12 C5 Zr1 127.1(3) . . ?
C5 C6 C7 111.0(4) . . ?
C5 C6 C13 124.1(4) . . ?
C7 C6 C13 124.8(4) . . ?
C5 C6 Zr1 68.9(2) . . ?
C7 C6 Zr1 68.6(2) . . ?
C13 C6 Zr1 129.4(3) . . ?
C8 C7 C6 106.4(4) . . ?
C8 C7 C14 128.8(4) . . ?
C6 C7 C14 124.6(4) . . ?
C8 C7 Zr1 65.2(2) . . ?
C6 C7 Zr1 78.5(2) . . ?
C14 C7 Zr1 125.7(3) . . ?
C7 C8 C1 130.9(4) . . ?
C7 C8 C4 108.0(3) . . ?
C1 C8 C4 106.4(4) . . ?
C7 C8 Zr1 80.0(2) . . ?
C1 C8 Zr1 79.1(2) . . ?
C4 C8 Zr1 71.3(2) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C22 106.1(3) . . ?
C16 C15 C23 126.1(4) . . ?
C22 C15 C23 127.1(4) . . ?
C16 C15 Zr2 79.6(2) . . ?
C22 C15 Zr2 63.39(19) . . ?
C23 C15 Zr2 128.9(3) . . ?
C17 C16 C15 111.1(3) . . ?
C17 C16 C24 125.4(4) . . ?
C15 C16 C24 123.4(4) . . ?
C17 C16 Zr2 68.1(2) . . ?
C15 C16 Zr2 68.6(2) . . ?
C24 C16 Zr2 132.3(3) . . ?
C16 C17 C18 106.6(3) . . ?
C16 C17 C25 126.1(4) . . ?
C18 C17 C25 127.0(4) . . ?
C16 C17 Zr2 80.2(2) . . ?
C18 C17 Zr2 63.91(19) . . ?
C25 C17 Zr2 125.3(3) . . ?
C19 C18 C17 130.5(3) . . ?
C19 C18 C22 108.4(3) . . ?
C17 C18 C22 107.4(3) . . ?
C19 C18 Zr2 79.2(2) . . ?
C17 C18 Zr2 81.2(2) . . ?
C22 C18 Zr2 71.26(19) . . ?
C20 C19 C18 106.5(3) . . ?
C20 C19 C26 126.9(4) . . ?
C18 C19 C26 126.3(4) . . ?
C20 C19 Zr2 78.5(2) . . ?
C18 C19 Zr2 65.76(19) . . ?
C26 C19 Zr2 124.9(3) . . ?
C21 C20 C19 110.4(3) . . ?
C21 C20 C27 124.1(4) . . ?
C19 C20 C27 125.4(4) . . ?
C21 C20 Zr2 69.5(2) . . ?
C19 C20 Zr2 68.6(2) . . ?
C27 C20 Zr2 129.8(3) . . ?
C20 C21 C22 107.2(3) . . ?
C20 C21 C28 124.7(4) . . ?
C22 C21 C28 127.8(4) . . ?
C20 C21 Zr2 78.0(2) . . ?
C22 C21 Zr2 64.92(19) . . ?
C28 C21 Zr2 127.4(2) . . ?
C15 C22 C21 131.8(3) . . ?
C15 C22 C18 108.6(3) . . ?
C21 C22 C18 107.4(3) . . ?
C15 C22 Zr2 82.1(2) . . ?
C21 C22 Zr2 80.0(2) . . ?
C18 C22 Zr2 71.51(19) . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 116.5(3) . . ?
C30 C29 C35 121.0(3) . . ?
C34 C29 C35 120.6(3) . . ?
C30 C29 Zr1 71.6(2) . . ?
C34 C29 Zr1 75.6(2) . . ?
C35 C29 Zr1 135.7(2) . . ?
C30 C29 Zr2 69.48(19) . . ?
C34 C29 Zr2 67.39(19) . . ?
C35 C29 Zr2 121.1(2) . . ?
Zr1 C29 Zr2 103.22(13) . . ?
C29 C30 C31 123.4(3) . . ?
C29 C30 Zr1 73.0(2) . . ?
C31 C30 Zr1 78.7(2) . . ?
C29 C30 Zr2 76.3(2) . . ?
C31 C30 Zr2 66.25(19) . . ?
Zr1 C30 Zr2 106.61(15) . . ?
C29 C30 H30 120(3) . . ?
C31 C30 H30 117(3) . . ?
Zr1 C30 H30 124(3) . . ?
Zr2 C30 H30 129(3) . . ?
C32 C31 C30 116.0(3) . . ?
C32 C31 Zr2 81.5(2) . . ?
C30 C31 Zr2 77.6(2) . . ?
C32 C31 Zr1 62.6(2) . . ?
C30 C31 Zr1 66.8(2) . . ?
Zr2 C31 Zr1 106.25(15) . . ?
C32 C31 H31 117(2) . . ?
C30 C31 H31 119(2) . . ?
Zr2 C31 H31 137(2) . . ?
Zr1 C31 H31 117(2) . . ?
C31 C32 C33 116.6(4) . . ?
C31 C32 Zr1 82.6(2) . . ?
C33 C32 Zr1 76.4(2) . . ?
C31 C32 Zr2 63.4(2) . . ?
C33 C32 Zr2 67.2(2) . . ?
Zr1 C32 Zr2 107.12(16) . . ?
C31 C32 H32 122(2) . . ?
C33 C32 H32 115(2) . . ?
Zr1 C32 H32 134(2) . . ?
Zr2 C32 H32 119(2) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 Zr2 72.3(2) . . ?
C32 C33 Zr2 78.0(2) . . ?
C34 C33 Zr1 75.7(2) . . ?
C32 C33 Zr1 67.2(2) . . ?
Zr2 C33 Zr1 107.92(15) . . ?
C34 C33 H33 112(2) . . ?
C32 C33 H33 126(2) . . ?
Zr2 C33 H33 127(2) . . ?
Zr1 C33 H33 125(2) . . ?
C29 C34 C33 119.8(3) . . ?
C29 C34 Zr2 78.1(2) . . ?
C33 C34 Zr2 71.9(2) . . ?
C29 C34 Zr1 69.74(19) . . ?
C33 C34 Zr1 69.63(19) . . ?
Zr2 C34 Zr1 105.17(14) . . ?
C29 C34 H34 120(2) . . ?
C33 C34 H34 117(2) . . ?
Zr2 C34 H34 140(2) . . ?
Zr1 C34 H34 115(2) . . ?
C36 C35 C37 108.7(3) . . ?
C36 C35 C29 113.3(3) . . ?
C37 C35 C29 112.1(3) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C29 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 Zr1 C8 37.18(15) . . ?
C4 Zr1 C32 149.22(15) . . ?
C8 Zr1 C32 112.40(15) . . ?
C4 Zr1 C30 140.09(14) . . ?
C8 Zr1 C30 144.93(14) . . ?
C32 Zr1 C30 64.35(14) . . ?
C4 Zr1 C33 145.25(14) . . ?
C8 Zr1 C33 127.09(15) . . ?
C32 Zr1 C33 36.43(13) . . ?
C30 Zr1 C33 72.82(13) . . ?
C4 Zr1 C29 132.72(14) . . ?
C8 Zr1 C29 169.04(14) . . ?
C32 Zr1 C29 77.99(13) . . ?
C30 Zr1 C29 35.42(12) . . ?
C33 Zr1 C29 63.30(12) . . ?
C4 Zr1 C1 58.63(14) . . ?
C8 Zr1 C1 35.38(14) . . ?
C32 Zr1 C1 99.66(14) . . ?
C30 Zr1 C1 109.57(13) . . ?
C33 Zr1 C1 132.41(14) . . ?
C29 Zr1 C1 142.51(13) . . ?
C4 Zr1 C7 58.76(15) . . ?
C8 Zr1 C7 34.88(14) . . ?
C32 Zr1 C7 93.15(14) . . ?
C30 Zr1 C7 156.11(13) . . ?
C33 Zr1 C7 94.12(13) . . ?
C29 Zr1 C7 152.45(13) . . ?
C1 Zr1 C7 64.32(14) . . ?
C4 Zr1 C5 35.37(13) . . ?
C8 Zr1 C5 59.17(13) . . ?
C32 Zr1 C5 139.62(14) . . ?
C30 Zr1 C5 146.74(13) . . ?
C33 Zr1 C5 112.91(13) . . ?
C29 Zr1 C5 115.50(12) . . ?
C1 Zr1 C5 90.72(12) . . ?
C7 Zr1 C5 56.63(14) . . ?
C4 Zr1 C34 137.24(13) . . ?
C8 Zr1 C34 152.22(14) . . ?
C32 Zr1 C34 64.68(13) . . ?
C30 Zr1 C34 61.18(12) . . ?
C33 Zr1 C34 34.70(12) . . ?
C29 Zr1 C34 34.65(12) . . ?
C1 Zr1 C34 163.84(13) . . ?
C7 Zr1 C34 118.10(13) . . ?
C5 Zr1 C34 103.84(12) . . ?
C4 Zr1 C3 34.80(14) . . ?
C8 Zr1 C3 58.72(15) . . ?
C32 Zr1 C3 150.42(14) . . ?
C30 Zr1 C3 105.57(13) . . ?
C33 Zr1 C3 171.78(14) . . ?
C29 Zr1 C3 110.57(13) . . ?
C1 Zr1 C3 55.80(15) . . ?
C7 Zr1 C3 90.06(14) . . ?
C5 Zr1 C3 63.85(14) . . ?
C34 Zr1 C3 137.35(14) . . ?
C4 Zr1 C31 150.75(13) . . ?
C8 Zr1 C31 123.83(13) . . ?
C32 Zr1 C31 34.74(13) . . ?
C30 Zr1 C31 34.45(13) . . ?
C33 Zr1 C31 60.45(12) . . ?
C29 Zr1 C31 62.63(12) . . ?
C1 Zr1 C31 94.02(13) . . ?
C7 Zr1 C31 121.69(13) . . ?
C5 Zr1 C31 173.36(13) . . ?
C34 Zr1 C31 70.92(12) . . ?
C3 Zr1 C31 122.75(13) . . ?
C22 Zr2 C18 37.23(13) . . ?
C22 Zr2 C31 150.49(14) . . ?
C18 Zr2 C31 113.26(14) . . ?
C22 Zr2 C33 134.14(13) . . ?
C18 Zr2 C33 141.21(13) . . ?
C31 Zr2 C33 64.86(13) . . ?
C22 Zr2 C34 131.59(13) . . ?
C18 Zr2 C34 167.16(13) . . ?
C31 Zr2 C34 77.61(13) . . ?
C33 Zr2 C34 35.78(12) . . ?
C22 Zr2 C30 151.92(14) . . ?
C18 Zr2 C30 130.71(13) . . ?
C31 Zr2 C30 36.17(13) . . ?
C33 Zr2 C30 72.59(13) . . ?
C34 Zr2 C30 62.09(12) . . ?
C22 Zr2 C19 59.27(13) . . ?
C18 Zr2 C19 35.08(13) . . ?
C31 Zr2 C19 96.20(13) . . ?
C33 Zr2 C19 106.63(13) . . ?
C34 Zr2 C19 141.01(13) . . ?
C30 Zr2 C19 129.64(13) . . ?
C22 Zr2 C21 35.09(13) . . ?
C18 Zr2 C21 58.68(13) . . ?
C31 Zr2 C21 144.84(14) . . ?
C33 Zr2 C21 99.34(13) . . ?
C34 Zr2 C21 108.54(12) . . ?
C30 Zr2 C21 170.58(12) . . ?
C19 Zr2 C21 56.64(12) . . ?
C22 Zr2 C17 58.36(13) . . ?
C18 Zr2 C17 34.89(12) . . ?
C31 Zr2 C17 97.50(13) . . ?
C33 Zr2 C17 159.83(13) . . ?
C34 Zr2 C17 154.66(13) . . ?
C30 Zr2 C17 99.29(12) . . ?
C19 Zr2 C17 63.80(13) . . ?
C21 Zr2 C17 89.89(12) . . ?
C22 Zr2 C15 34.49(13) . . ?
C18 Zr2 C15 58.41(13) . . ?
C31 Zr2 C15 145.77(14) . . ?
C33 Zr2 C15 144.41(13) . . ?
C34 Zr2 C15 116.69(12) . . ?
C30 Zr2 C15 120.23(13) . . ?
C19 Zr2 C15 90.12(13) . . ?
C21 Zr2 C15 63.63(13) . . ?
C17 Zr2 C15 55.66(13) . . ?
C22 Zr2 C32 145.20(13) . . ?
C18 Zr2 C32 121.90(13) . . ?
C31 Zr2 C32 35.08(13) . . ?
C33 Zr2 C32 34.79(12) . . ?
C34 Zr2 C32 62.82(13) . . ?
C30 Zr2 C32 60.31(13) . . ?
C19 Zr2 C32 89.96(13) . . ?
C21 Zr2 C32 115.73(13) . . ?
C17 Zr2 C32 125.12(13) . . ?
C15 Zr2 C32 179.12(13) . . ?
C22 Zr2 C29 140.38(13) . . ?
C18 Zr2 C29 155.58(13) . . ?
C31 Zr2 C29 64.72(13) . . ?
C33 Zr2 C29 62.00(12) . . ?
C34 Zr2 C29 34.47(12) . . ?
C30 Zr2 C29 34.19(12) . . ?
C19 Zr2 C29 160.31(12) . . ?
C21 Zr2 C29 137.71(12) . . ?
C17 Zr2 C29 121.00(12) . . ?
C15 Zr2 C29 108.36(12) . . ?
C32 Zr2 C29 71.67(12) . . ?
C2A C1A C8A 107.0(4) . . ?
C2A C1A C9A 125.6(4) . . ?
C8A C1A C9A 127.1(4) . . ?
C2A C1A Zr1A 78.6(2) . . ?
C8A C1A Zr1A 64.5(2) . . ?
C9A C1A Zr1A 125.9(3) . . ?
C3A C2A C1A 110.8(3) . . ?
C3A C2A C10A 124.9(4) . . ?
C1A C2A C10A 124.3(4) . . ?
C3A C2A Zr1A 68.5(2) . . ?
C1A C2A Zr1A 69.0(2) . . ?
C10A C2A Zr1A 129.9(3) . . ?
C2A C3A C4A 106.6(3) . . ?
C2A C3A C11A 125.8(4) . . ?
C4A C3A C11A 127.3(4) . . ?
C2A C3A Zr1A 79.4(2) . . ?
C4A C3A Zr1A 64.88(19) . . ?
C11A C3A Zr1A 125.0(3) . . ?
C5A C4A C8A 108.5(3) . . ?
C5A C4A C3A 131.4(4) . . ?
C8A C4A C3A 107.7(3) . . ?
C5A C4A Zr1A 82.3(2) . . ?
C8A C4A Zr1A 71.4(2) . . ?
C3A C4A Zr1A 79.7(2) . . ?
C6A C5A C4A 105.9(4) . . ?
C6A C5A C12A 126.8(4) . . ?
C4A C5A C12A 126.6(4) . . ?
C6A C5A Zr1A 77.7(2) . . ?
C4A C5A Zr1A 63.1(2) . . ?
C12A C5A Zr1A 130.6(3) . . ?
C7A C6A C5A 111.5(4) . . ?
C7A C6A C13A 124.2(4) . . ?
C5A C6A C13A 124.3(5) . . ?
C7A C6A Zr1A 68.1(2) . . ?
C5A C6A Zr1A 70.3(2) . . ?
C13A C6A Zr1A 130.4(3) . . ?
C6A C7A C8A 106.7(4) . . ?
C6A C7A C14A 126.5(4) . . ?
C8A C7A C14A 126.5(4) . . ?
C6A C7A Zr1A 79.8(2) . . ?
C8A C7A Zr1A 65.0(2) . . ?
C14A C7A Zr1A 125.2(3) . . ?
C1A C8A C7A 131.3(4) . . ?
C1A C8A C4A 107.8(3) . . ?
C7A C8A C4A 107.4(4) . . ?
C1A C8A Zr1A 80.7(2) . . ?
C7A C8A Zr1A 79.8(2) . . ?
C4A C8A Zr1A 71.3(2) . . ?
C1A C9A H9A1 109.5 . . ?
C1A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C1A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C3A C11A H11D 109.5 . . ?
C3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C5A C12A H12D 109.5 . . ?
C5A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C5A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C6A C13A H13D 109.5 . . ?
C6A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C6A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C7A C14A H14D 109.5 . . ?
C7A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C7A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16A C15A C22A 107.0(3) . . ?
C16A C15A C23A 125.9(4) . . ?
C22A C15A C23A 126.8(4) . . ?
C16A C15A Zr2A 78.3(2) . . ?
C22A C15A Zr2A 63.97(19) . . ?
C23A C15A Zr2A 127.4(3) . . ?
C15A C16A C17A 110.8(4) . . ?
C15A C16A C24A 124.9(4) . . ?
C17A C16A C24A 124.3(4) . . ?
C15A C16A Zr2A 70.0(2) . . ?
C17A C16A Zr2A 67.2(2) . . ?
C24A C16A Zr2A 130.0(3) . . ?
C16A C17A C18A 106.6(3) . . ?
C16A C17A C25A 126.1(4) . . ?
C18A C17A C25A 126.7(4) . . ?
C16A C17A Zr2A 80.1(2) . . ?
C18A C17A Zr2A 65.6(2) . . ?
C25A C17A Zr2A 125.6(3) . . ?
C19A C18A C17A 131.1(3) . . ?
C19A C18A C22A 107.6(3) . . ?
C17A C18A C22A 107.2(3) . . ?
C19A C18A Zr2A 80.7(2) . . ?
C17A C18A Zr2A 78.9(2) . . ?
C22A C18A Zr2A 71.68(19) . . ?
C20A C19A C18A 107.1(3) . . ?
C20A C19A C26A 125.4(4) . . ?
C18A C19A C26A 127.3(4) . . ?
C20A C19A Zr2A 79.7(2) . . ?
C18A C19A Zr2A 64.41(19) . . ?
C26A C19A Zr2A 125.8(3) . . ?
C19A C20A C21A 110.7(3) . . ?
C19A C20A C27A 124.4(4) . . ?
C21A C20A C27A 124.9(4) . . ?
C19A C20A Zr2A 68.3(2) . . ?
C21A C20A Zr2A 68.6(2) . . ?
C27A C20A Zr2A 131.6(3) . . ?
C20A C21A C22A 106.3(3) . . ?
C20A C21A C28A 126.1(4) . . ?
C22A C21A C28A 126.9(4) . . ?
C20A C21A Zr2A 79.1(2) . . ?
C22A C21A Zr2A 64.46(18) . . ?
C28A C21A Zr2A 128.7(3) . . ?
C21A C22A C15A 131.2(3) . . ?
C21A C22A C18A 108.2(3) . . ?
C15A C22A C18A 108.1(3) . . ?
C21A C22A Zr2A 80.8(2) . . ?
C15A C22A Zr2A 81.3(2) . . ?
C18A C22A Zr2A 70.98(19) . . ?
C15A C23A H23D 109.5 . . ?
C15A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C15A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C16A C24A H24D 109.5 . . ?
C16A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C16A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C17A C25A H25D 109.5 . . ?
C17A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C17A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C19A C26A H26D 109.5 . . ?
C19A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C19A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C20A C27A H27D 109.5 . . ?
C20A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C20A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C21A C28A H28D 109.5 . . ?
C21A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C21A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C29A C34A 116.3(3) . . ?
C30A C29A C35A 121.3(3) . . ?
C34A C29A C35A 119.3(3) . . ?
C30A C29A Zr1A 76.6(2) . . ?
C34A C29A Zr1A 71.7(2) . . ?
C35A C29A Zr1A 138.2(2) . . ?
C30A C29A Zr2A 67.7(2) . . ?
C34A C29A Zr2A 68.28(19) . . ?
C35A C29A Zr2A 118.2(2) . . ?
Zr1A C29A Zr2A 103.50(14) . . ?
C29A C30A C31A 119.2(3) . . ?
C29A C30A Zr2A 77.9(2) . . ?
C31A C30A Zr2A 71.4(2) . . ?
C29A C30A Zr1A 68.73(19) . . ?
C31A C30A Zr1A 70.1(2) . . ?
Zr2A C30A Zr1A 104.48(14) . . ?
C29A C30A H30B 119(2) . . ?
C31A C30A H30B 121(2) . . ?
Zr2A C30A H30B 134(2) . . ?
Zr1A C30A H30B 121(2) . . ?
C30A C31A C32A 122.9(3) . . ?
C30A C31A Zr2A 72.9(2) . . ?
C32A C31A Zr2A 79.2(2) . . ?
C30A C31A Zr1A 75.4(2) . . ?
C32A C31A Zr1A 66.9(2) . . ?
Zr2A C31A Zr1A 107.35(15) . . ?
C30A C31A H31B 113(3) . . ?
C32A C31A H31B 124(3) . . ?
Zr2A C31A H31B 127(3) . . ?
Zr1A C31A H31B 125(3) . . ?
C31A C32A C33A 115.3(3) . . ?
C31A C32A Zr1A 76.9(2) . . ?
C33A C32A Zr1A 82.1(2) . . ?
C31A C32A Zr2A 66.2(2) . . ?
C33A C32A Zr2A 62.4(2) . . ?
Zr1A C32A Zr2A 105.97(16) . . ?
C31A C32A H32B 119(3) . . ?
C33A C32A H32B 120(3) . . ?
Zr1A C32A H32B 132(3) . . ?
Zr2A C32A H32B 122(3) . . ?
C34A C33A C32A 116.2(3) . . ?
C34A C33A Zr2A 76.7(2) . . ?
C32A C33A Zr2A 82.5(2) . . ?
C34A C33A Zr1A 66.60(19) . . ?
C32A C33A Zr1A 62.9(2) . . ?
Zr2A C33A Zr1A 106.35(14) . . ?
C34A C33A H33B 114(3) . . ?
C32A C33A H33B 123(3) . . ?
Zr2A C33A H33B 135(3) . . ?
Zr1A C33A H33B 118(3) . . ?
C33A C34A C29A 123.5(4) . . ?
C33A C34A Zr1A 78.8(2) . . ?
C29A C34A Zr1A 72.3(2) . . ?
C33A C34A Zr2A 66.8(2) . . ?
C29A C34A Zr2A 77.1(2) . . ?
Zr1A C34A Zr2A 107.45(16) . . ?
C33A C34A H34B 118(3) . . ?
C29A C34A H34B 118(3) . . ?
Zr1A C34A H34B 129(3) . . ?
Zr2A C34A H34B 123(3) . . ?
C37A C35A C29A 113.3(4) . . ?
C37A C35A C36A 107.9(4) . . ?
C29A C35A C36A 112.7(4) . . ?
C37A C35A H35A 107.5 . . ?
C29A C35A H35A 107.5 . . ?
C36A C35A H35A 107.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C4A Zr1A C8A 37.29(14) . . ?
C4A Zr1A C32A 149.91(15) . . ?
C8A Zr1A C32A 112.88(15) . . ?
C4A Zr1A C34A 139.18(14) . . ?
C8A Zr1A C34A 145.83(13) . . ?
C32A Zr1A C34A 64.76(14) . . ?
C4A Zr1A C29A 131.18(14) . . ?
C8A Zr1A C29A 168.07(14) . . ?
C32A Zr1A C29A 78.83(13) . . ?
C34A Zr1A C29A 36.00(12) . . ?
C4A Zr1A C31A 146.25(14) . . ?
C8A Zr1A C31A 127.64(14) . . ?
C32A Zr1A C31A 36.26(13) . . ?
C34A Zr1A C31A 72.38(13) . . ?
C29A Zr1A C31A 63.13(13) . . ?
C4A Zr1A C7A 58.92(13) . . ?
C8A Zr1A C7A 35.27(13) . . ?
C32A Zr1A C7A 99.19(14) . . ?
C34A Zr1A C7A 110.65(13) . . ?
C29A Zr1A C7A 144.18(13) . . ?
C31A Zr1A C7A 131.78(14) . . ?
C4A Zr1A C3A 35.41(13) . . ?
C8A Zr1A C3A 59.16(13) . . ?
C32A Zr1A C3A 140.51(14) . . ?
C34A Zr1A C3A 145.16(13) . . ?
C29A Zr1A C3A 113.58(12) . . ?
C31A Zr1A C3A 113.76(13) . . ?
C7A Zr1A C3A 90.83(12) . . ?
C4A Zr1A C1A 58.57(14) . . ?
C8A Zr1A C1A 34.77(13) . . ?
C32A Zr1A C1A 94.34(14) . . ?
C34A Zr1A C1A 158.04(13) . . ?
C29A Zr1A C1A 151.41(12) . . ?
C31A Zr1A C1A 95.04(13) . . ?
C7A Zr1A C1A 64.07(13) . . ?
C3A Zr1A C1A 56.21(13) . . ?
C4A Zr1A C30A 136.58(13) . . ?
C8A Zr1A C30A 151.42(13) . . ?
C32A Zr1A C30A 64.99(13) . . ?
C34A Zr1A C30A 61.45(12) . . ?
C29A Zr1A C30A 34.72(12) . . ?
C31A Zr1A C30A 34.53(12) . . ?
C7A Zr1A C30A 163.98(13) . . ?
C3A Zr1A C30A 103.09(12) . . ?
C1A Zr1A C30A 117.42(12) . . ?
C4A Zr1A C5A 34.63(14) . . ?
C8A Zr1A C5A 58.49(15) . . ?
C32A Zr1A C5A 149.68(14) . . ?
C34A Zr1A C5A 105.05(14) . . ?
C29A Zr1A C5A 110.31(14) . . ?
C31A Zr1A C5A 172.17(14) . . ?
C7A Zr1A C5A 56.02(14) . . ?
C3A Zr1A C5A 63.95(13) . . ?
C1A Zr1A C5A 89.64(14) . . ?
C30A Zr1A C5A 137.69(14) . . ?
C4A Zr1A C33A 150.78(13) . . ?
C8A Zr1A C33A 124.81(13) . . ?
C32A Zr1A C33A 35.00(14) . . ?
C34A Zr1A C33A 34.60(13) . . ?
C29A Zr1A C33A 63.39(12) . . ?
C31A Zr1A C33A 60.06(13) . . ?
C7A Zr1A C33A 94.43(13) . . ?
C3A Zr1A C33A 173.73(12) . . ?
C1A Zr1A C33A 123.51(13) . . ?
C30A Zr1A C33A 71.24(12) . . ?
C5A Zr1A C33A 122.00(13) . . ?
C18A Zr2A C33A 112.88(13) . . ?
C18A Zr2A C22A 37.34(13) . . ?
C33A Zr2A C22A 149.99(13) . . ?
C18A Zr2A C31A 143.17(14) . . ?
C33A Zr2A C31A 64.73(13) . . ?
C22A Zr2A C31A 137.91(13) . . ?
C18A Zr2A C30A 168.12(13) . . ?
C33A Zr2A C30A 77.92(13) . . ?
C22A Zr2A C30A 132.09(12) . . ?
C31A Zr2A C30A 35.72(13) . . ?
C18A Zr2A C34A 129.04(13) . . ?
C33A Zr2A C34A 36.53(13) . . ?
C22A Zr2A C34A 147.42(14) . . ?
C31A Zr2A C34A 72.79(13) . . ?
C30A Zr2A C34A 62.57(12) . . ?
C18A Zr2A C17A 35.47(13) . . ?
C33A Zr2A C17A 98.87(13) . . ?
C22A Zr2A C17A 59.14(13) . . ?
C31A Zr2A C17A 107.80(13) . . ?
C30A Zr2A C17A 141.33(14) . . ?
C34A Zr2A C17A 132.41(13) . . ?
C18A Zr2A C19A 34.88(13) . . ?
C33A Zr2A C19A 94.58(13) . . ?
C22A Zr2A C19A 58.58(12) . . ?
C31A Zr2A C19A 157.32(13) . . ?
C30A Zr2A C19A 153.66(13) . . ?
C34A Zr2A C19A 96.43(13) . . ?
C17A Zr2A C19A 64.39(13) . . ?
C18A Zr2A C21A 58.77(13) . . ?
C33A Zr2A C21A 141.33(14) . . ?
C22A Zr2A C21A 34.75(13) . . ?
C31A Zr2A C21A 146.48(13) . . ?
C30A Zr2A C21A 116.23(13) . . ?
C34A Zr2A C21A 115.24(13) . . ?
C17A Zr2A C21A 90.51(13) . . ?
C19A Zr2A C21A 56.11(12) . . ?
C18A Zr2A C15A 58.62(12) . . ?
C33A Zr2A C15A 149.43(14) . . ?
C22A Zr2A C15A 34.69(12) . . ?
C31A Zr2A C15A 103.47(13) . . ?
C30A Zr2A C15A 109.59(12) . . ?
C34A Zr2A C15A 171.11(12) . . ?
C17A Zr2A C15A 56.21(13) . . ?
C19A Zr2A C15A 89.78(12) . . ?
C21A Zr2A C15A 63.34(13) . . ?
C18A Zr2A C29A 153.79(13) . . ?
C33A Zr2A C29A 65.20(12) . . ?
C22A Zr2A C29A 137.52(13) . . ?
C31A Zr2A C29A 61.79(13) . . ?
C30A Zr2A C29A 34.40(12) . . ?
C34A Zr2A C29A 34.64(12) . . ?
C17A Zr2A C29A 163.27(12) . . ?
C19A Zr2A C29A 119.63(12) . . ?
C21A Zr2A C29A 105.14(12) . . ?
C15A Zr2A C29A 136.47(12) . . ?
C18A Zr2A C32A 123.05(13) . . ?
C33A Zr2A C32A 35.04(14) . . ?
C22A Zr2A C32A 149.09(14) . . ?
C31A Zr2A C32A 34.59(13) . . ?
C30A Zr2A C32A 62.79(13) . . ?
C34A Zr2A C32A 60.59(14) . . ?
C17A Zr2A C32A 92.37(13) . . ?
C19A Zr2A C32A 122.74(12) . . ?
C21A Zr2A C32A 175.82(13) . . ?
C15A Zr2A C32A 120.83(13) . . ?
C29A Zr2A C32A 71.69(13) . . ?

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 3.0(5) . . . . ?
C9 C1 C2 C3 178.5(4) . . . . ?
Zr1 C1 C2 C3 -57.1(3) . . . . ?
C8 C1 C2 C10 -177.3(4) . . . . ?
C9 C1 C2 C10 -1.8(7) . . . . ?
Zr1 C1 C2 C10 122.6(4) . . . . ?
C8 C1 C2 Zr1 60.1(2) . . . . ?
C9 C1 C2 Zr1 -124.4(4) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C10 C2 C3 C4 178.7(4) . . . . ?
Zr1 C2 C3 C4 -57.3(2) . . . . ?
C1 C2 C3 C11 -174.0(4) . . . . ?
C10 C2 C3 C11 6.3(7) . . . . ?
Zr1 C2 C3 C11 130.3(4) . . . . ?
C1 C2 C3 Zr1 55.7(3) . . . . ?
C10 C2 C3 Zr1 -124.0(4) . . . . ?
C2 C3 C4 C8 -0.4(4) . . . . ?
C11 C3 C4 C8 171.9(4) . . . . ?
Zr1 C3 C4 C8 -67.2(2) . . . . ?
C2 C3 C4 C5 135.8(4) . . . . ?
C11 C3 C4 C5 -51.9(6) . . . . ?
Zr1 C3 C4 C5 68.9(4) . . . . ?
C2 C3 C4 Zr1 66.8(3) . . . . ?
C11 C3 C4 Zr1 -120.9(4) . . . . ?
C8 C4 C5 C6 -2.6(4) . . . . ?
C3 C4 C5 C6 -139.0(4) . . . . ?
Zr1 C4 C5 C6 -69.1(3) . . . . ?
C8 C4 C5 C12 -174.7(4) . . . . ?
C3 C4 C5 C12 48.8(6) . . . . ?
Zr1 C4 C5 C12 118.7(4) . . . . ?
C8 C4 C5 Zr1 66.5(2) . . . . ?
C3 C4 C5 Zr1 -69.9(4) . . . . ?
C4 C5 C6 C7 4.1(4) . . . . ?
C12 C5 C6 C7 176.4(4) . . . . ?
Zr1 C5 C6 C7 -55.4(3) . . . . ?
C4 C5 C6 C13 -176.3(4) . . . . ?
C12 C5 C6 C13 -4.1(6) . . . . ?
Zr1 C5 C6 C13 124.1(4) . . . . ?
C4 C5 C6 Zr1 59.5(2) . . . . ?
C12 C5 C6 Zr1 -128.2(4) . . . . ?
C5 C6 C7 C8 -4.0(4) . . . . ?
C13 C6 C7 C8 176.5(4) . . . . ?
Zr1 C6 C7 C8 -59.6(3) . . . . ?
C5 C6 C7 C14 -178.7(4) . . . . ?
C13 C6 C7 C14 1.7(6) . . . . ?
Zr1 C6 C7 C14 125.6(4) . . . . ?
C5 C6 C7 Zr1 55.6(3) . . . . ?
C13 C6 C7 Zr1 -124.0(4) . . . . ?
C6 C7 C8 C1 134.6(4) . . . . ?
C14 C7 C8 C1 -50.9(7) . . . . ?
Zr1 C7 C8 C1 66.0(4) . . . . ?
C6 C7 C8 C4 2.2(4) . . . . ?
C14 C7 C8 C4 176.7(4) . . . . ?
Zr1 C7 C8 C4 -66.5(3) . . . . ?
C6 C7 C8 Zr1 68.6(3) . . . . ?
C14 C7 C8 Zr1 -116.9(4) . . . . ?
C2 C1 C8 C7 -136.1(5) . . . . ?
C9 C1 C8 C7 48.4(7) . . . . ?
Zr1 C1 C8 C7 -66.3(4) . . . . ?
C2 C1 C8 C4 -3.1(4) . . . . ?
C9 C1 C8 C4 -178.6(4) . . . . ?
Zr1 C1 C8 C4 66.6(2) . . . . ?
C2 C1 C8 Zr1 -69.8(3) . . . . ?
C9 C1 C8 Zr1 114.8(4) . . . . ?
C3 C4 C8 C7 146.6(3) . . . . ?
C5 C4 C8 C7 0.2(4) . . . . ?
Zr1 C4 C8 C7 72.3(3) . . . . ?
C3 C4 C8 C1 2.2(4) . . . . ?
C5 C4 C8 C1 -144.2(3) . . . . ?
Zr1 C4 C8 C1 -72.1(3) . . . . ?
C3 C4 C8 Zr1 74.3(3) . . . . ?
C5 C4 C8 Zr1 -72.1(3) . . . . ?
C22 C15 C16 C17 3.8(4) . . . . ?
C23 C15 C16 C17 174.5(4) . . . . ?
Zr2 C15 C16 C17 -54.5(3) . . . . ?
C22 C15 C16 C24 -174.4(3) . . . . ?
C23 C15 C16 C24 -3.7(6) . . . . ?
Zr2 C15 C16 C24 127.4(4) . . . . ?
C22 C15 C16 Zr2 58.2(2) . . . . ?
C23 C15 C16 Zr2 -131.1(4) . . . . ?
C15 C16 C17 C18 -4.1(4) . . . . ?
C24 C16 C17 C18 174.0(4) . . . . ?
Zr2 C16 C17 C18 -58.9(2) . . . . ?
C15 C16 C17 C25 -178.4(4) . . . . ?
C24 C16 C17 C25 -0.3(6) . . . . ?
Zr2 C16 C17 C25 126.9(4) . . . . ?
C15 C16 C17 Zr2 54.7(3) . . . . ?
C24 C16 C17 Zr2 -127.2(4) . . . . ?
C16 C17 C18 C19 137.4(4) . . . . ?
C25 C17 C18 C19 -48.4(6) . . . . ?
Zr2 C17 C18 C19 67.5(4) . . . . ?
C16 C17 C18 C22 2.8(4) . . . . ?
C25 C17 C18 C22 177.0(4) . . . . ?
Zr2 C17 C18 C22 -67.1(2) . . . . ?
C16 C17 C18 Zr2 69.9(3) . . . . ?
C25 C17 C18 Zr2 -115.9(4) . . . . ?
C17 C18 C19 C20 -137.2(4) . . . . ?
C22 C18 C19 C20 -3.0(4) . . . . ?
Zr2 C18 C19 C20 -68.9(2) . . . . ?
C17 C18 C19 C26 48.2(6) . . . . ?
C22 C18 C19 C26 -177.5(3) . . . . ?
Zr2 C18 C19 C26 116.6(4) . . . . ?
C17 C18 C19 Zr2 -68.4(4) . . . . ?
C22 C18 C19 Zr2 65.9(2) . . . . ?
C18 C19 C20 C21 3.4(4) . . . . ?
C26 C19 C20 C21 177.8(4) . . . . ?
Zr2 C19 C20 C21 -56.8(3) . . . . ?
C18 C19 C20 C27 -175.4(3) . . . . ?
C26 C19 C20 C27 -0.9(6) . . . . ?
Zr2 C19 C20 C27 124.4(4) . . . . ?
C18 C19 C20 Zr2 60.2(2) . . . . ?
C26 C19 C20 Zr2 -125.3(4) . . . . ?
C19 C20 C21 C22 -2.4(4) . . . . ?
C27 C20 C21 C22 176.3(3) . . . . ?
Zr2 C20 C21 C22 -58.7(2) . . . . ?
C19 C20 C21 C28 -176.2(3) . . . . ?
C27 C20 C21 C28 2.5(6) . . . . ?
Zr2 C20 C21 C28 127.5(4) . . . . ?
C19 C20 C21 Zr2 56.3(3) . . . . ?
C27 C20 C21 Zr2 -125.0(4) . . . . ?
C16 C15 C22 C21 -138.2(4) . . . . ?
C23 C15 C22 C21 51.2(6) . . . . ?
Zr2 C15 C22 C21 -69.0(4) . . . . ?
C16 C15 C22 C18 -1.9(4) . . . . ?
C23 C15 C22 C18 -172.5(4) . . . . ?
Zr2 C15 C22 C18 67.4(2) . . . . ?
C16 C15 C22 Zr2 -69.2(3) . . . . ?
C23 C15 C22 Zr2 120.2(4) . . . . ?
C20 C21 C22 C15 137.3(4) . . . . ?
C28 C21 C22 C15 -49.2(6) . . . . ?
Zr2 C21 C22 C15 69.9(4) . . . . ?
C20 C21 C22 C18 0.5(4) . . . . ?
C28 C21 C22 C18 174.1(3) . . . . ?
Zr2 C21 C22 C18 -66.9(2) . . . . ?
C20 C21 C22 Zr2 67.4(3) . . . . ?
C28 C21 C22 Zr2 -119.0(4) . . . . ?
C19 C18 C22 C15 -145.8(3) . . . . ?
C17 C18 C22 C15 -0.6(4) . . . . ?
Zr2 C18 C22 C15 -74.6(2) . . . . ?
C19 C18 C22 C21 1.5(4) . . . . ?
C17 C18 C22 C21 146.8(3) . . . . ?
Zr2 C18 C22 C21 72.8(2) . . . . ?
C19 C18 C22 Zr2 -71.2(2) . . . . ?
C17 C18 C22 Zr2 74.0(2) . . . . ?
C34 C29 C30 C31 -0.8(5) . . . . ?
C35 C29 C30 C31 163.7(3) . . . . ?
Zr1 C29 C30 C31 -63.5(3) . . . . ?
Zr2 C29 C30 C31 48.9(3) . . . . ?
C34 C29 C30 Zr1 62.7(3) . . . . ?
C35 C29 C30 Zr1 -132.8(3) . . . . ?
Zr2 C29 C30 Zr1 112.46(11) . . . . ?
C34 C29 C30 Zr2 -49.8(3) . . . . ?
C35 C29 C30 Zr2 114.7(3) . . . . ?
Zr1 C29 C30 Zr2 -112.46(11) . . . . ?
C29 C30 C31 C32 20.8(5) . . . . ?
Zr1 C30 C31 C32 -40.0(3) . . . . ?
Zr2 C30 C31 C32 74.0(3) . . . . ?
C29 C30 C31 Zr2 -53.2(3) . . . . ?
Zr1 C30 C31 Zr2 -113.96(12) . . . . ?
C29 C30 C31 Zr1 60.8(3) . . . . ?
Zr2 C30 C31 Zr1 113.96(12) . . . . ?
C30 C31 C32 C33 -29.0(5) . . . . ?
Zr2 C31 C32 C33 42.6(3) . . . . ?
Zr1 C31 C32 C33 -70.7(3) . . . . ?
C30 C31 C32 Zr1 41.7(3) . . . . ?
Zr2 C31 C32 Zr1 113.35(13) . . . . ?
C30 C31 C32 Zr2 -71.6(3) . . . . ?
Zr1 C31 C32 Zr2 -113.35(13) . . . . ?
C31 C32 C33 C34 19.3(5) . . . . ?
Zr1 C32 C33 C34 -55.1(3) . . . . ?
Zr2 C32 C33 C34 60.4(3) . . . . ?
C31 C32 C33 Zr2 -41.1(3) . . . . ?
Zr1 C32 C33 Zr2 -115.50(12) . . . . ?
C31 C32 C33 Zr1 74.4(3) . . . . ?
Zr2 C32 C33 Zr1 115.50(12) . . . . ?
C30 C29 C34 C33 -10.2(5) . . . . ?
C35 C29 C34 C33 -174.7(3) . . . . ?
Zr1 C29 C34 C33 50.3(3) . . . . ?
Zr2 C29 C34 C33 -60.9(3) . . . . ?
C30 C29 C34 Zr2 50.8(3) . . . . ?
C35 C29 C34 Zr2 -113.8(3) . . . . ?
Zr1 C29 C34 Zr2 111.26(11) . . . . ?
C30 C29 C34 Zr1 -60.5(3) . . . . ?
C35 C29 C34 Zr1 135.0(3) . . . . ?
Zr2 C29 C34 Zr1 -111.26(11) . . . . ?
C32 C33 C34 C29 0.9(5) . . . . ?
Zr2 C33 C34 C29 64.1(3) . . . . ?
Zr1 C33 C34 C29 -50.4(3) . . . . ?
C32 C33 C34 Zr2 -63.2(3) . . . . ?
Zr1 C33 C34 Zr2 -114.51(11) . . . . ?
C32 C33 C34 Zr1 51.3(3) . . . . ?
Zr2 C33 C34 Zr1 114.51(11) . . . . ?
C30 C29 C35 C36 24.4(5) . . . . ?
C34 C29 C35 C36 -171.7(3) . . . . ?
Zr1 C29 C35 C36 -70.6(5) . . . . ?
Zr2 C29 C35 C36 107.7(3) . . . . ?
C30 C29 C35 C37 147.9(4) . . . . ?
C34 C29 C35 C37 -48.2(5) . . . . ?
Zr1 C29 C35 C37 52.9(5) . . . . ?
Zr2 C29 C35 C37 -128.7(3) . . . . ?
C8A C1A C2A C3A 3.1(4) . . . . ?
C9A C1A C2A C3A 178.1(4) . . . . ?
Zr1A C1A C2A C3A -55.6(3) . . . . ?
C8A C1A C2A C10A -176.6(4) . . . . ?
C9A C1A C2A C10A -1.6(6) . . . . ?
Zr1A C1A C2A C10A 124.7(4) . . . . ?
C8A C1A C2A Zr1A 58.7(2) . . . . ?
C9A C1A C2A Zr1A -126.3(4) . . . . ?
C1A C2A C3A C4A -3.7(4) . . . . ?
C10A C2A C3A C4A 176.0(3) . . . . ?
Zr1A C2A C3A C4A -59.6(2) . . . . ?
C1A C2A C3A C11A -178.4(3) . . . . ?
C10A C2A C3A C11A 1.3(6) . . . . ?
Zr1A C2A C3A C11A 125.8(4) . . . . ?
C1A C2A C3A Zr1A 55.9(3) . . . . ?
C10A C2A C3A Zr1A -124.5(4) . . . . ?
C2A C3A C4A C5A 139.3(4) . . . . ?
C11A C3A C4A C5A -46.1(6) . . . . ?
Zr1A C3A C4A C5A 70.0(4) . . . . ?
C2A C3A C4A C8A 2.8(4) . . . . ?
C11A C3A C4A C8A 177.4(3) . . . . ?
Zr1A C3A C4A C8A -66.5(2) . . . . ?
C2A C3A C4A Zr1A 69.4(3) . . . . ?
C11A C3A C4A Zr1A -116.1(4) . . . . ?
C8A C4A C5A C6A 0.5(4) . . . . ?
C3A C4A C5A C6A -135.7(4) . . . . ?
Zr1A C4A C5A C6A -66.9(3) . . . . ?
C8A C4A C5A C12A -170.5(4) . . . . ?
C3A C4A C5A C12A 53.3(6) . . . . ?
Zr1A C4A C5A C12A 122.2(4) . . . . ?
C8A C4A C5A Zr1A 67.3(2) . . . . ?
C3A C4A C5A Zr1A -68.9(4) . . . . ?
C4A C5A C6A C7A 1.6(4) . . . . ?
C12A C5A C6A C7A 172.6(4) . . . . ?
Zr1A C5A C6A C7A -55.4(3) . . . . ?
C4A C5A C6A C13A -176.8(4) . . . . ?
C12A C5A C6A C13A -5.9(7) . . . . ?
Zr1A C5A C6A C13A 126.1(4) . . . . ?
C4A C5A C6A Zr1A 57.1(2) . . . . ?
C12A C5A C6A Zr1A -132.0(4) . . . . ?
C5A C6A C7A C8A -3.1(4) . . . . ?
C13A C6A C7A C8A 175.4(4) . . . . ?
Zr1A C6A C7A C8A -59.8(2) . . . . ?
C5A C6A C7A C14A -176.8(4) . . . . ?
C13A C6A C7A C14A 1.7(7) . . . . ?
Zr1A C6A C7A C14A 126.5(4) . . . . ?
C5A C6A C7A Zr1A 56.7(3) . . . . ?
C13A C6A C7A Zr1A -124.8(4) . . . . ?
C2A C1A C8A C7A -135.5(4) . . . . ?
C9A C1A C8A C7A 49.6(6) . . . . ?
Zr1A C1A C8A C7A -67.5(4) . . . . ?
C2A C1A C8A C4A -1.2(4) . . . . ?
C9A C1A C8A C4A -176.1(4) . . . . ?
Zr1A C1A C8A C4A 66.8(2) . . . . ?
C2A C1A C8A Zr1A -68.0(3) . . . . ?
C9A C1A C8A Zr1A 117.1(4) . . . . ?
C6A C7A C8A C1A 137.7(4) . . . . ?
C14A C7A C8A C1A -48.6(6) . . . . ?
Zr1A C7A C8A C1A 67.8(4) . . . . ?
C6A C7A C8A C4A 3.3(4) . . . . ?
C14A C7A C8A C4A 177.0(4) . . . . ?
Zr1A C7A C8A C4A -66.6(2) . . . . ?
C6A C7A C8A Zr1A 69.9(3) . . . . ?
C14A C7A C8A Zr1A -116.5(4) . . . . ?
C5A C4A C8A C1A -148.0(3) . . . . ?
C3A C4A C8A C1A -1.0(4) . . . . ?
Zr1A C4A C8A C1A -73.3(3) . . . . ?
C5A C4A C8A C7A -2.4(4) . . . . ?
C3A C4A C8A C7A 144.7(3) . . . . ?
Zr1A C4A C8A C7A 72.4(2) . . . . ?
C5A C4A C8A Zr1A -74.8(2) . . . . ?
C3A C4A C8A Zr1A 72.2(2) . . . . ?
C22A C15A C16A C17A 3.2(4) . . . . ?
C23A C15A C16A C17A 177.4(3) . . . . ?
Zr2A C15A C16A C17A -54.6(3) . . . . ?
C22A C15A C16A C24A -176.7(4) . . . . ?
C23A C15A C16A C24A -2.5(6) . . . . ?
Zr2A C15A C16A C24A 125.5(4) . . . . ?
C22A C15A C16A Zr2A 57.9(2) . . . . ?
C23A C15A C16A Zr2A -128.0(4) . . . . ?
C15A C16A C17A C18A -4.5(4) . . . . ?
C24A C16A C17A C18A 175.4(4) . . . . ?
Zr2A C16A C17A C18A -60.7(2) . . . . ?
C15A C16A C17A C25A -176.6(4) . . . . ?
C24A C16A C17A C25A 3.3(6) . . . . ?
Zr2A C16A C17A C25A 127.2(4) . . . . ?
C15A C16A C17A Zr2A 56.2(3) . . . . ?
C24A C16A C17A Zr2A -123.9(4) . . . . ?
C16A C17A C18A C19A 137.7(4) . . . . ?
C25A C17A C18A C19A -50.2(6) . . . . ?
Zr2A C17A C18A C19A 67.1(4) . . . . ?
C16A C17A C18A C22A 3.9(4) . . . . ?
C25A C17A C18A C22A 176.0(4) . . . . ?
Zr2A C17A C18A C22A -66.7(2) . . . . ?
C16A C17A C18A Zr2A 70.6(3) . . . . ?
C25A C17A C18A Zr2A -117.3(4) . . . . ?
C17A C18A C19A C20A -135.6(4) . . . . ?
C22A C18A C19A C20A -2.0(4) . . . . ?
Zr2A C18A C19A C20A -69.2(3) . . . . ?
C17A C18A C19A C26A 50.5(6) . . . . ?
C22A C18A C19A C26A -175.9(4) . . . . ?
Zr2A C18A C19A C26A 116.8(4) . . . . ?
C17A C18A C19A Zr2A -66.4(4) . . . . ?
C22A C18A C19A Zr2A 67.3(2) . . . . ?
C18A C19A C20A C21A 3.7(4) . . . . ?
C26A C19A C20A C21A 177.8(3) . . . . ?
Zr2A C19A C20A C21A -55.3(3) . . . . ?
C18A C19A C20A C27A -174.5(4) . . . . ?
C26A C19A C20A C27A -0.4(6) . . . . ?
Zr2A C19A C20A C27A 126.5(4) . . . . ?
C18A C19A C20A Zr2A 59.0(2) . . . . ?
C26A C19A C20A Zr2A -126.9(4) . . . . ?
C19A C20A C21A C22A -4.0(4) . . . . ?
C27A C20A C21A C22A 174.3(4) . . . . ?
Zr2A C20A C21A C22A -59.1(2) . . . . ?
C19A C20A C21A C28A -174.6(4) . . . . ?
C27A C20A C21A C28A 3.6(6) . . . . ?
Zr2A C20A C21A C28A 130.3(4) . . . . ?
C19A C20A C21A Zr2A 55.1(3) . . . . ?
C27A C20A C21A Zr2A -126.7(4) . . . . ?
C20A C21A C22A C15A 138.9(4) . . . . ?
C28A C21A C22A C15A -50.6(6) . . . . ?
Zr2A C21A C22A C15A 69.9(4) . . . . ?
C20A C21A C22A C18A 2.6(4) . . . . ?
C28A C21A C22A C18A 173.2(4) . . . . ?
Zr2A C21A C22A C18A -66.4(2) . . . . ?
C20A C21A C22A Zr2A 69.0(2) . . . . ?
C28A C21A C22A Zr2A -120.5(4) . . . . ?
C16A C15A C22A C21A -136.9(4) . . . . ?
C23A C15A C22A C21A 49.0(6) . . . . ?
Zr2A C15A C22A C21A -69.6(4) . . . . ?
C16A C15A C22A C18A -0.7(4) . . . . ?
C23A C15A C22A C18A -174.8(3) . . . . ?
Zr2A C15A C22A C18A 66.6(2) . . . . ?
C16A C15A C22A Zr2A -67.3(3) . . . . ?
C23A C15A C22A Zr2A 118.6(4) . . . . ?
C19A C18A C22A C21A -0.5(4) . . . . ?
C17A C18A C22A C21A 144.8(3) . . . . ?
Zr2A C18A C22A C21A 73.1(2) . . . . ?
C19A C18A C22A C15A -147.2(3) . . . . ?
C17A C18A C22A C15A -2.0(4) . . . . ?
Zr2A C18A C22A C15A -73.7(2) . . . . ?
C19A C18A C22A Zr2A -73.5(2) . . . . ?
C17A C18A C22A Zr2A 71.7(2) . . . . ?
C34A C29A C30A C31A 11.0(5) . . . . ?
C35A C29A C30A C31A 170.8(3) . . . . ?
Zr1A C29A C30A C31A -50.5(3) . . . . ?
Zr2A C29A C30A C31A 60.5(3) . . . . ?
C34A C29A C30A Zr2A -49.5(3) . . . . ?
C35A C29A C30A Zr2A 110.4(3) . . . . ?
Zr1A C29A C30A Zr2A -110.95(11) . . . . ?
C34A C29A C30A Zr1A 61.4(3) . . . . ?
C35A C29A C30A Zr1A -138.7(3) . . . . ?
Zr2A C29A C30A Zr1A 110.95(11) . . . . ?
C29A C30A C31A C32A 0.5(5) . . . . ?
Zr2A C30A C31A C32A 64.4(3) . . . . ?
Zr1A C30A C31A C32A -49.4(3) . . . . ?
C29A C30A C31A Zr2A -63.9(3) . . . . ?
Zr1A C30A C31A Zr2A -113.75(11) . . . . ?
C29A C30A C31A Zr1A 49.9(3) . . . . ?
Zr2A C30A C31A Zr1A 113.75(11) . . . . ?
C30A C31A C32A C33A -21.5(5) . . . . ?
Zr2A C31A C32A C33A 39.8(3) . . . . ?
Zr1A C31A C32A C33A -74.5(3) . . . . ?
C30A C31A C32A Zr1A 53.0(3) . . . . ?
Zr2A C31A C32A Zr1A 114.31(13) . . . . ?
C30A C31A C32A Zr2A -61.3(3) . . . . ?
Zr1A C31A C32A Zr2A -114.31(13) . . . . ?
C31A C32A C33A C34A 29.8(5) . . . . ?
Zr1A C32A C33A C34A -41.5(3) . . . . ?
Zr2A C32A C33A C34A 71.2(3) . . . . ?
C31A C32A C33A Zr2A -41.3(3) . . . . ?
Zr1A C32A C33A Zr2A -112.70(13) . . . . ?
C31A C32A C33A Zr1A 71.4(3) . . . . ?
Zr2A C32A C33A Zr1A 112.70(13) . . . . ?
C32A C33A C34A C29A -19.8(5) . . . . ?
Zr2A C33A C34A C29A 54.9(3) . . . . ?
Zr1A C33A C34A C29A -59.8(3) . . . . ?
C32A C33A C34A Zr1A 40.0(3) . . . . ?
Zr2A C33A C34A Zr1A 114.68(12) . . . . ?
C32A C33A C34A Zr2A -74.7(3) . . . . ?
Zr1A C33A C34A Zr2A -114.68(12) . . . . ?
C30A C29A C34A C33A -1.2(5) . . . . ?
C35A C29A C34A C33A -161.5(3) . . . . ?
Zr1A C29A C34A C33A 62.9(3) . . . . ?
Zr2A C29A C34A C33A -50.5(3) . . . . ?
C30A C29A C34A Zr1A -64.1(3) . . . . ?
C35A C29A C34A Zr1A 135.6(3) . . . . ?
Zr2A C29A C34A Zr1A -113.34(12) . . . . ?
C30A C29A C34A Zr2A 49.2(3) . . . . ?
C35A C29A C34A Zr2A -111.1(3) . . . . ?
Zr1A C29A C34A Zr2A 113.34(12) . . . . ?
C30A C29A C35A C37A 30.4(5) . . . . ?
C34A C29A C35A C37A -170.3(4) . . . . ?
Zr1A C29A C35A C37A -75.3(5) . . . . ?
Zr2A C29A C35A C37A 110.1(4) . . . . ?
C30A C29A C35A C36A 153.3(4) . . . . ?
C34A C29A C35A C36A -47.4(5) . . . . ?
Zr1A C29A C35A C36A 47.6(6) . . . . ?
Zr2A C29A C35A C36A -127.0(4) . . . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.098

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1573280'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Compound4           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).        100 Note  
RESPONSE: RESPONSE: A data collection strategy was chosen to achieve 99% 
completeness with 2theta = 26 angstrom.
The theta min limit was set to 4 angstrom during data
processing. 
It is noted that _cell_measurement_theta_min is 5.196 
and that the crystal was weakly diffracting.
;
# 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         'C36 H46 Zr2'
_chemical_formula_sum            'C36 H46 Zr2'
_chemical_formula_weight         661.17

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3867(2)
_cell_length_b                   14.8682(2)
_cell_length_c                   16.7564(2)
_cell_angle_alpha                96.3910(10)
_cell_angle_beta                 109.5610(10)
_cell_angle_gamma                90.0210(10)
_cell_volume                     3120.59(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    72375
_cell_measurement_theta_min      5.1
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84943
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing, 1995)
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            25997
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.101
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             14243
_reflns_number_gt                10296
_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, 2001)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0452P)²+0.4556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14243
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
H34B H 0.036(2) 0.111(2) 0.2320(18) 0.031(8) Uiso 1 1 d . . . . .
H31B H 0.298(2) 0.337(2) 0.2706(18) 0.031(8) Uiso 1 1 d . . . . .
H32 H 0.788(2) 0.681(2) 0.416(2) 0.036(8) Uiso 1 1 d . . . . .
H33B H 0.135(2) 0.176(2) 0.372(2) 0.035(8) Uiso 1 1 d . . . . .
H31 H 0.804(3) 0.615(2) 0.291(2) 0.047(10) Uiso 1 1 d . . . . .
H33 H 0.645(2) 0.803(2) 0.399(2) 0.039(8) Uiso 1 1 d . . . . .
H32B H 0.278(2) 0.293(2) 0.3937(19) 0.037(8) Uiso 1 1 d . . . . .
H34 H 0.555(3) 0.835(3) 0.262(2) 0.062(11) Uiso 1 1 d . . . . .
C1A C -0.0276(2) 0.4254(2) 0.14980(18) 0.0336(6) Uani 1 1 d . . . . .
C2A C 0.0619(2) 0.47752(19) 0.2059(2) 0.0349(7) Uani 1 1 d . . . . .
C3A C 0.0656(2) 0.47923(19) 0.2917(2) 0.0346(7) Uani 1 1 d . . . . .
C4A C -0.0274(2) 0.42869(19) 0.29006(19) 0.0333(6) Uani 1 1 d . . . . .
C5A C -0.0391(2) 0.36125(19) 0.34231(18) 0.0332(6) Uani 1 1 d . . . . .
C6A C -0.1066(2) 0.2907(2) 0.2871(2) 0.0369(7) Uani 1 1 d . . . . .
C7A C -0.1344(2) 0.3078(2) 0.20045(19) 0.0353(7) Uani 1 1 d . . . . .
C8A C -0.0860(2) 0.39533(19) 0.20208(19) 0.0336(7) Uani 1 1 d . . . . .
C9A C -0.0635(3) 0.4130(2) 0.0542(2) 0.0478(8) Uani 1 1 d . . . . .
H9A H -0.0031 0.4241 0.0355 0.072 Uiso 1 1 calc R U . . .
H9B H -0.1186 0.4559 0.0317 0.072 Uiso 1 1 calc R U . . .
H9C H -0.0922 0.3510 0.0329 0.072 Uiso 1 1 calc R U . . .
C10A C 0.1414(3) 0.5247(2) 0.1784(2) 0.0441(8) Uani 1 1 d . . . . .
H10A H 0.1524 0.4876 0.1301 0.066 Uiso 1 1 calc R U . . .
H10B H 0.2088 0.5339 0.2259 0.066 Uiso 1 1 calc R U . . .
H10C H 0.1152 0.5835 0.1611 0.066 Uiso 1 1 calc R U . . .
C11A C 0.1493(3) 0.5284(2) 0.3680(2) 0.0422(8) Uani 1 1 d . . . . .
H11A H 0.1558 0.4981 0.4184 0.063 Uiso 1 1 calc R U . . .
H11B H 0.1293 0.5911 0.3772 0.063 Uiso 1 1 calc R U . . .
H11C H 0.2174 0.5281 0.3580 0.063 Uiso 1 1 calc R U . . .
C12A C 0.0043(3) 0.3675(2) 0.43837(19) 0.0443(8) Uani 1 1 d . . . . .
H12A H 0.0222 0.3070 0.4556 0.066 Uiso 1 1 calc R U . . .
H12B H -0.0494 0.3919 0.4619 0.066 Uiso 1 1 calc R U . . .
H12C H 0.0680 0.4076 0.4600 0.066 Uiso 1 1 calc R U . . .
C13A C -0.1439(3) 0.2092(2) 0.3155(2) 0.0458(8) Uani 1 1 d . . . . .
H13A H -0.1030 0.2058 0.3757 0.069 Uiso 1 1 calc R U . . .
H13B H -0.1339 0.1546 0.2810 0.069 Uiso 1 1 calc R U . . .
H13C H -0.2193 0.2138 0.3086 0.069 Uiso 1 1 calc R U . . .
C14A C -0.2046(2) 0.2476(2) 0.1240(2) 0.0442(8) Uani 1 1 d . . . . .
H14A H -0.1884 0.2597 0.0733 0.066 Uiso 1 1 calc R U . . .
H14B H -0.2791 0.2599 0.1158 0.066 Uiso 1 1 calc R U . . .
H14C H -0.1921 0.1840 0.1332 0.066 Uiso 1 1 calc R U . . .
C15A C 0.4357(2) 0.1055(2) 0.37146(19) 0.0348(7) Uani 1 1 d . . . . .
C16A C 0.4744(2) 0.1674(2) 0.3288(2) 0.0401(7) Uani 1 1 d . . . . .
C17A C 0.4501(2) 0.1350(2) 0.2417(2) 0.0425(8) Uani 1 1 d . . . . .
C18A C 0.3984(2) 0.0468(2) 0.22874(19) 0.0351(7) Uani 1 1 d . . . . .
C19A C 0.3049(2) 0.0065(2) 0.16139(19) 0.0366(7) Uani 1 1 d . . . . .
C20A C 0.2437(2) -0.03772(19) 0.20066(19) 0.0339(7) Uani 1 1 d . . . . .
C21A C 0.2915(2) -0.02435(18) 0.29111(18) 0.0301(6) Uani 1 1 d . . . . .
C22A C 0.3900(2) 0.02763(18) 0.30944(18) 0.0298(6) Uani 1 1 d . . . . .
C23A C 0.4493(3) 0.1169(2) 0.4648(2) 0.0483(8) Uani 1 1 d . . . . .
H23A H 0.4404 0.1804 0.4831 0.072 Uiso 1 1 calc R U . . .
H23B H 0.5205 0.0991 0.4976 0.072 Uiso 1 1 calc R U . . .
H23C H 0.3960 0.0786 0.4746 0.072 Uiso 1 1 calc R U . . .
C24A C 0.5328(3) 0.2560(2) 0.3708(3) 0.0573(10) Uani 1 1 d . . . . .
H24A H 0.5068 0.2807 0.4166 0.086 Uiso 1 1 calc R U . . .
H24B H 0.5207 0.2989 0.3285 0.086 Uiso 1 1 calc R U . . .
H24C H 0.6089 0.2461 0.3948 0.086 Uiso 1 1 calc R U . . .
C25A C 0.4776(3) 0.1832(3) 0.1767(3) 0.0606(10) Uani 1 1 d . . . . .
H25A H 0.4403 0.1526 0.1194 0.091 Uiso 1 1 calc R U . . .
H25B H 0.5543 0.1821 0.1881 0.091 Uiso 1 1 calc R U . . .
H25C H 0.4562 0.2461 0.1804 0.091 Uiso 1 1 calc R U . . .
C26A C 0.2847(3) -0.0015(3) 0.0667(2) 0.0536(9) Uani 1 1 d . . . . .
H26A H 0.2092 -0.0160 0.0357 0.080 Uiso 1 1 calc R U . . .
H26B H 0.3270 -0.0497 0.0511 0.080 Uiso 1 1 calc R U . . .
H26C H 0.3047 0.0561 0.0517 0.080 Uiso 1 1 calc R U . . .
C27A C 0.1401(3) -0.0893(2) 0.1544(2) 0.0457(8) Uani 1 1 d . . . . .
H27A H 0.1538 -0.1503 0.1326 0.069 Uiso 1 1 calc R U . . .
H27B H 0.0982 -0.0575 0.1068 0.069 Uiso 1 1 calc R U . . .
H27C H 0.1007 -0.0938 0.1938 0.069 Uiso 1 1 calc R U . . .
C28A C 0.2494(3) -0.0618(2) 0.3532(2) 0.0408(7) Uani 1 1 d . . . . .
H28A H 0.2783 -0.0254 0.4090 0.061 Uiso 1 1 calc R U . . .
H28B H 0.2704 -0.1246 0.3586 0.061 Uiso 1 1 calc R U . . .
H28C H 0.1718 -0.0601 0.3328 0.061 Uiso 1 1 calc R U . . .
C29A C 0.0967(2) 0.19083(19) 0.16336(17) 0.0298(6) Uani 1 1 d . . . . .
C30A C 0.1919(2) 0.24969(19) 0.17640(17) 0.0308(6) Uani 1 1 d . . . . .
C31A C 0.2454(2) 0.29487(19) 0.26344(18) 0.0308(6) Uani 1 1 d . . . . .
C32A C 0.2244(2) 0.27030(19) 0.33836(18) 0.0308(6) Uani 1 1 d . . . . .
C33A C 0.1566(2) 0.18861(19) 0.32710(19) 0.0303(6) Uani 1 1 d . . . . .
C34A C 0.0898(2) 0.15458(19) 0.23958(18) 0.0288(6) Uani 1 1 d . . . . .
C35A C 0.0383(2) 0.1400(2) 0.07743(19) 0.0405(7) Uani 1 1 d . . . . .
H35A H -0.0260 0.1100 0.0792 0.061 Uiso 1 1 calc R U . . .
H35B H 0.0841 0.0944 0.0627 0.061 Uiso 1 1 calc R U . . .
H35C H 0.0189 0.1824 0.0344 0.061 Uiso 1 1 calc R U . . .
C36A C 0.2067(3) 0.2924(2) 0.1034(2) 0.0426(7) Uani 1 1 d . . . . .
H36A H 0.1442 0.3268 0.0768 0.064 Uiso 1 1 calc R U . . .
H36B H 0.2155 0.2449 0.0610 0.064 Uiso 1 1 calc R U . . .
H36C H 0.2699 0.3332 0.1248 0.064 Uiso 1 1 calc R U . . .
Zr1A Zr 0.06299(2) 0.31411(2) 0.24819(2) 0.02638(7) Uani 1 1 d . . . . .
Zr2A Zr 0.27256(2) 0.13478(2) 0.25771(2) 0.02844(8) Uani 1 1 d . . . . .
C1B C 0.8966(2) 0.8623(2) 0.20553(18) 0.0324(6) Uani 1 1 d . . . . .
C2B C 0.9672(2) 0.8051(2) 0.25932(19) 0.0330(6) Uani 1 1 d . . . . .
C3B C 0.9844(2) 0.83508(19) 0.34593(18) 0.0310(6) Uani 1 1 d . . . . .
C4B C 0.9266(2) 0.91670(18) 0.34864(17) 0.0291(6) Uani 1 1 d . . . . .
C5B C 0.8594(2) 0.94481(19) 0.39715(17) 0.0307(6) Uani 1 1 d . . . . .
C6B C 0.7691(2) 0.98309(19) 0.34109(19) 0.0332(6) Uani 1 1 d . . . . .
C7B C 0.7727(2) 0.97445(19) 0.25732(19) 0.0328(6) Uani 1 1 d . . . . .
C8B C 0.8726(2) 0.93396(19) 0.26131(17) 0.0304(6) Uani 1 1 d . . . . .
C9B C 0.8624(3) 0.8561(2) 0.10973(19) 0.0455(8) Uani 1 1 d . . . . .
H9D H 0.8916 0.8022 0.0878 0.068 Uiso 1 1 calc R U . . .
H9E H 0.8886 0.9103 0.0934 0.068 Uiso 1 1 calc R U . . .
H9F H 0.7848 0.8517 0.0857 0.068 Uiso 1 1 calc R U . . .
C10B C 1.0175(3) 0.7242(2) 0.2292(2) 0.0440(8) Uani 1 1 d . . . . .
H10D H 1.0946 0.7350 0.2488 0.066 Uiso 1 1 calc R U . . .
H10E H 0.9901 0.7139 0.1668 0.066 Uiso 1 1 calc R U . . .
H10F H 1.0007 0.6708 0.2525 0.066 Uiso 1 1 calc R U . . .
C11B C 1.0591(2) 0.7934(2) 0.4204(2) 0.0413(7) Uani 1 1 d . . . . .
H11D H 1.0467 0.8177 0.4729 0.062 Uiso 1 1 calc R U . . .
H11E H 1.1326 0.8079 0.4255 0.062 Uiso 1 1 calc R U . . .
H11F H 1.0466 0.7275 0.4111 0.062 Uiso 1 1 calc R U . . .
C12B C 0.8787(2) 0.9394(2) 0.49048(18) 0.0408(7) Uani 1 1 d . . . . .
H12D H 0.8124 0.9212 0.4980 0.061 Uiso 1 1 calc R U . . .
H12E H 0.9041 0.9988 0.5229 0.061 Uiso 1 1 calc R U . . .
H12F H 0.9322 0.8946 0.5111 0.061 Uiso 1 1 calc R U . . .
C13B C 0.6814(3) 1.0252(2) 0.3673(2) 0.0442(8) Uani 1 1 d . . . . .
H13D H 0.6990 1.0897 0.3866 0.066 Uiso 1 1 calc R U . . .
H13E H 0.6728 0.9952 0.4139 0.066 Uiso 1 1 calc R U . . .
H13F H 0.6151 1.0182 0.3186 0.066 Uiso 1 1 calc R U . . .
C14B C 0.6904(3) 1.0043(2) 0.1798(2) 0.0458(8) Uani 1 1 d . . . . .
H14D H 0.6918 0.9660 0.1287 0.069 Uiso 1 1 calc R U . . .
H14E H 0.7057 1.0675 0.1752 0.069 Uiso 1 1 calc R U . . .
H14F H 0.6200 0.9986 0.1851 0.069 Uiso 1 1 calc R U . . .
C15B C 0.5615(2) 0.5266(2) 0.3665(2) 0.0438(8) Uani 1 1 d . . . . .
C16B C 0.6163(2) 0.4736(2) 0.3203(2) 0.0464(8) Uani 1 1 d . . . . .
C17B C 0.5597(2) 0.46256(19) 0.2325(2) 0.0435(8) Uani 1 1 d . . . . .
C18B C 0.4605(2) 0.50806(19) 0.2211(2) 0.0394(7) Uani 1 1 d . . . . .
C19B C 0.4062(2) 0.5678(2) 0.1598(2) 0.0401(7) Uani 1 1 d . . . . .
C20B C 0.3711(2) 0.6400(2) 0.2061(2) 0.0414(8) Uani 1 1 d . . . . .
C21B C 0.4057(2) 0.6301(2) 0.2941(2) 0.0391(7) Uani 1 1 d . . . . .
C22B C 0.4609(2) 0.5466(2) 0.3044(2) 0.0390(7) Uani 1 1 d . . . . .
C23B C 0.5996(3) 0.5515(3) 0.4615(2) 0.0614(10) Uani 1 1 d . . . . .
H23D H 0.6739 0.5735 0.4810 0.092 Uiso 1 1 calc R U . . .
H23E H 0.5938 0.4980 0.4893 0.092 Uiso 1 1 calc R U . . .
H23F H 0.5561 0.5991 0.4763 0.092 Uiso 1 1 calc R U . . .
C24B C 0.7250(3) 0.4368(2) 0.3628(3) 0.0611(11) Uani 1 1 d . . . . .
H24D H 0.7184 0.3896 0.3974 0.092 Uiso 1 1 calc R U . . .
H24E H 0.7729 0.4861 0.3995 0.092 Uiso 1 1 calc R U . . .
H24F H 0.7537 0.4111 0.3190 0.092 Uiso 1 1 calc R U . . .
C25B C 0.5946(3) 0.4127(2) 0.1633(3) 0.0611(11) Uani 1 1 d . . . . .
H25D H 0.5638 0.4400 0.1103 0.092 Uiso 1 1 calc R U . . .
H25E H 0.5705 0.3489 0.1542 0.092 Uiso 1 1 calc R U . . .
H25F H 0.6722 0.4167 0.1807 0.092 Uiso 1 1 calc R U . . .
C26B C 0.3765(3) 0.5501(3) 0.0647(2) 0.0564(10) Uani 1 1 d . . . . .
H26D H 0.3567 0.6068 0.0397 0.085 Uiso 1 1 calc R U . . .
H26E H 0.3163 0.5061 0.0420 0.085 Uiso 1 1 calc R U . . .
H26F H 0.4371 0.5259 0.0501 0.085 Uiso 1 1 calc R U . . .
C27B C 0.3068(3) 0.7165(2) 0.1672(2) 0.0533(9) Uani 1 1 d . . . . .
H27D H 0.3218 0.7273 0.1155 0.080 Uiso 1 1 calc R U . . .
H27E H 0.3256 0.7714 0.2081 0.080 Uiso 1 1 calc R U . . .
H27F H 0.2312 0.7008 0.1524 0.080 Uiso 1 1 calc R U . . .
C28B C 0.3802(3) 0.6932(2) 0.3610(2) 0.0544(9) Uani 1 1 d . . . . .
H28D H 0.4231 0.6789 0.4178 0.082 Uiso 1 1 calc R U . . .
H28E H 0.3048 0.6858 0.3535 0.082 Uiso 1 1 calc R U . . .
H28F H 0.3962 0.7559 0.3550 0.082 Uiso 1 1 calc R U . . .
C29B C 0.6280(2) 0.7521(2) 0.19075(19) 0.0383(7) Uani 1 1 d . . . . .
C30B C 0.6940(3) 0.6713(2) 0.1983(2) 0.0390(7) Uani 1 1 d . . . . .
C31B C 0.7595(2) 0.6565(2) 0.2846(2) 0.0363(7) Uani 1 1 d . . . . .
C32B C 0.7498(2) 0.7042(2) 0.3619(2) 0.0349(7) Uani 1 1 d . . . . .
C33B C 0.6579(2) 0.7608(2) 0.35197(19) 0.0345(7) Uani 1 1 d . . . . .
C34B C 0.6038(2) 0.7880(2) 0.2669(2) 0.0358(7) Uani 1 1 d . . . . .
C35B C 0.5530(3) 0.7721(3) 0.1043(2) 0.0581(10) Uani 1 1 d . . . . .
H35D H 0.5174 0.8285 0.1113 0.087 Uiso 1 1 calc R U . . .
H35E H 0.4999 0.7222 0.0799 0.087 Uiso 1 1 calc R U . . .
H35F H 0.5935 0.7784 0.0660 0.087 Uiso 1 1 calc R U . . .
C36B C 0.7261(3) 0.6310(3) 0.1238(2) 0.0593(10) Uani 1 1 d . . . . .
H36D H 0.7703 0.6756 0.1104 0.089 Uiso 1 1 calc R U . . .
H36E H 0.6625 0.6147 0.0740 0.089 Uiso 1 1 calc R U . . .
H36F H 0.7664 0.5768 0.1388 0.089 Uiso 1 1 calc R U . . .
Zr1B Zr 0.78692(2) 0.81547(2) 0.28851(2) 0.02677(7) Uani 1 1 d . . . . .
Zr2B Zr 0.57639(2) 0.62985(2) 0.26660(2) 0.03233(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.416(4) . ?
C1A C8A 1.456(4) . ?
C1A C9A 1.501(4) . ?
C1A Zr1A 2.489(3) . ?
C2A C3A 1.419(4) . ?
C2A C10A 1.496(4) . ?
C2A Zr1A 2.604(3) . ?
C3A C4A 1.445(4) . ?
C3A C11A 1.502(4) . ?
C3A Zr1A 2.479(3) . ?
C4A C5A 1.443(4) . ?
C4A C8A 1.448(4) . ?
C4A Zr1A 2.272(3) . ?
C5A C6A 1.413(4) . ?
C5A C12A 1.509(4) . ?
C5A Zr1A 2.458(3) . ?
C6A C7A 1.425(4) . ?
C6A C13A 1.494(4) . ?
C6A Zr1A 2.597(3) . ?
C7A C8A 1.448(4) . ?
C7A C14A 1.504(4) . ?
C7A Zr1A 2.490(3) . ?
C8A Zr1A 2.282(3) . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.422(4) . ?
C15A C22A 1.449(4) . ?
C15A C23A 1.503(4) . ?
C15A Zr2A 2.448(3) . ?
C16A C17A 1.412(5) . ?
C16A C24A 1.505(4) . ?
C16A Zr2A 2.583(3) . ?
C17A C18A 1.443(4) . ?
C17A C25A 1.508(5) . ?
C17A Zr2A 2.480(3) . ?
C18A C19A 1.450(4) . ?
C18A C22A 1.452(4) . ?
C18A Zr2A 2.279(3) . ?
C19A C20A 1.412(4) . ?
C19A C26A 1.509(4) . ?
C19A Zr2A 2.493(3) . ?
C20A C21A 1.425(4) . ?
C20A C27A 1.503(4) . ?
C20A Zr2A 2.617(3) . ?
C21A C22A 1.451(4) . ?
C21A C28A 1.495(4) . ?
C21A Zr2A 2.485(3) . ?
C22A Zr2A 2.271(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C34A 1.470(4) . ?
C29A C30A 1.486(4) . ?
C29A C35A 1.503(4) . ?
C29A Zr1A 2.331(3) . ?
C29A Zr2A 2.557(3) . ?
C30A C31A 1.474(4) . ?
C30A C36A 1.508(4) . ?
C30A Zr2A 2.340(3) . ?
C30A Zr1A 2.545(3) . ?
C31A C32A 1.458(4) . ?
C31A Zr1A 2.389(3) . ?
C31A Zr2A 2.404(3) . ?
C31A H31B 0.91(3) . ?
C32A C33A 1.473(4) . ?
C32A Zr1A 2.326(3) . ?
C32A Zr2A 2.506(3) . ?
C32A H32B 0.99(3) . ?
C33A C34A 1.470(4) . ?
C33A Zr2A 2.325(3) . ?
C33A Zr1A 2.498(3) . ?
C33A H33B 0.93(3) . ?
C34A Zr2A 2.384(3) . ?
C34A Zr1A 2.395(3) . ?
C34A H34B 0.94(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C1B C2B 1.425(4) . ?
C1B C8B 1.446(4) . ?
C1B C9B 1.507(4) . ?
C1B Zr1B 2.481(3) . ?
C2B C3B 1.411(4) . ?
C2B C10B 1.500(4) . ?
C2B Zr1B 2.620(3) . ?
C3B C4B 1.444(4) . ?
C3B C11B 1.509(4) . ?
C3B Zr1B 2.497(3) . ?
C4B C5B 1.435(4) . ?
C4B C8B 1.451(4) . ?
C4B Zr1B 2.275(3) . ?
C5B C6B 1.424(4) . ?
C5B C12B 1.509(4) . ?
C5B Zr1B 2.447(3) . ?
C6B C7B 1.412(4) . ?
C6B C13B 1.499(4) . ?
C6B Zr1B 2.588(3) . ?
C7B C8B 1.452(4) . ?
C7B C14B 1.506(4) . ?
C7B Zr1B 2.471(3) . ?
C8B Zr1B 2.270(3) . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.416(5) . ?
C15B C22B 1.454(4) . ?
C15B C23B 1.503(5) . ?
C15B Zr2B 2.448(3) . ?
C16B C17B 1.401(5) . ?
C16B C24B 1.522(4) . ?
C16B Zr2B 2.576(3) . ?
C17B C18B 1.454(4) . ?
C17B C25B 1.512(5) . ?
C17B Zr2B 2.482(3) . ?
C18B C19B 1.441(4) . ?
C18B C22B 1.446(4) . ?
C18B Zr2B 2.273(3) . ?
C19B C20B 1.427(4) . ?
C19B C26B 1.500(5) . ?
C19B Zr2B 2.479(3) . ?
C20B C21B 1.415(5) . ?
C20B C27B 1.500(4) . ?
C20B Zr2B 2.602(3) . ?
C21B C22B 1.443(4) . ?
C21B C28B 1.508(4) . ?
C21B Zr2B 2.478(3) . ?
C22B Zr2B 2.270(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C34B 1.464(4) . ?
C29B C30B 1.482(4) . ?
C29B C35B 1.522(4) . ?
C29B Zr1B 2.328(3) . ?
C29B Zr2B 2.549(3) . ?
C30B C31B 1.459(4) . ?
C30B C36B 1.515(4) . ?
C30B Zr2B 2.352(3) . ?
C30B Zr1B 2.538(3) . ?
C31B C32B 1.453(4) . ?
C31B Zr1B 2.383(3) . ?
C31B Zr2B 2.395(3) . ?
C31B H31 0.85(3) . ?
C32B C33B 1.464(4) . ?
C32B Zr1B 2.315(3) . ?
C32B Zr2B 2.507(3) . ?
C32B H32 0.98(3) . ?
C33B C34B 1.470(4) . ?
C33B Zr2B 2.315(3) . ?
C33B Zr1B 2.489(3) . ?
C33B H33 1.01(3) . ?
C34B Zr2B 2.379(3) . ?
C34B Zr1B 2.383(3) . ?
C34B H34 0.95(4) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C8A 106.7(2) . . ?
C2A C1A C9A 126.8(3) . . ?
C8A C1A C9A 126.1(3) . . ?
C2A C1A Zr1A 78.41(16) . . ?
C8A C1A Zr1A 64.63(14) . . ?
C9A C1A Zr1A 127.4(2) . . ?
C1A C2A C3A 110.7(3) . . ?
C1A C2A C10A 124.6(3) . . ?
C3A C2A C10A 124.7(3) . . ?
C1A C2A Zr1A 69.42(15) . . ?
C3A C2A Zr1A 68.97(15) . . ?
C10A C2A Zr1A 128.9(2) . . ?
C2A C3A C4A 107.0(3) . . ?
C2A C3A C11A 125.3(3) . . ?
C4A C3A C11A 127.6(3) . . ?
C2A C3A Zr1A 78.73(17) . . ?
C4A C3A Zr1A 64.62(15) . . ?
C11A C3A Zr1A 123.75(19) . . ?
C5A C4A C3A 130.6(3) . . ?
C5A C4A C8A 107.7(3) . . ?
C3A C4A C8A 107.9(3) . . ?
C5A C4A Zr1A 79.43(15) . . ?
C3A C4A Zr1A 80.31(16) . . ?
C8A C4A Zr1A 71.85(15) . . ?
C6A C5A C4A 107.1(3) . . ?
C6A C5A C12A 125.7(3) . . ?
C4A C5A C12A 127.0(3) . . ?
C6A C5A Zr1A 79.25(17) . . ?
C4A C5A Zr1A 65.31(15) . . ?
C12A C5A Zr1A 124.5(2) . . ?
C5A C6A C7A 110.8(3) . . ?
C5A C6A C13A 124.7(3) . . ?
C7A C6A C13A 124.5(3) . . ?
C5A C6A Zr1A 68.43(16) . . ?
C7A C6A Zr1A 69.65(16) . . ?
C13A C6A Zr1A 129.0(2) . . ?
C6A C7A C8A 106.3(3) . . ?
C6A C7A C14A 125.9(3) . . ?
C8A C7A C14A 127.8(3) . . ?
C6A C7A Zr1A 77.90(17) . . ?
C8A C7A Zr1A 64.64(15) . . ?
C14A C7A Zr1A 124.4(2) . . ?
C7A C8A C4A 108.1(3) . . ?
C7A C8A C1A 130.6(3) . . ?
C4A C8A C1A 107.6(3) . . ?
C7A C8A Zr1A 80.38(16) . . ?
C4A C8A Zr1A 71.07(15) . . ?
C1A C8A Zr1A 80.16(16) . . ?
C1A C9A H9A 109.5 . . ?
C1A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C1A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C2A C10A H10A 109.5 . . ?
C2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C3A C11A H11A 109.5 . . ?
C3A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C3A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C6A C13A H13A 109.5 . . ?
C6A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C6A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C7A C14A H14A 109.5 . . ?
C7A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C7A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A C22A 106.7(3) . . ?
C16A C15A C23A 125.5(3) . . ?
C22A C15A C23A 127.6(3) . . ?
C16A C15A Zr2A 78.90(17) . . ?
C22A C15A Zr2A 65.58(14) . . ?
C23A C15A Zr2A 124.5(2) . . ?
C17A C16A C15A 111.0(3) . . ?
C17A C16A C24A 124.6(3) . . ?
C15A C16A C24A 124.5(3) . . ?
C17A C16A Zr2A 69.82(17) . . ?
C15A C16A Zr2A 68.41(16) . . ?
C24A C16A Zr2A 128.6(2) . . ?
C16A C17A C18A 106.7(3) . . ?
C16A C17A C25A 125.7(3) . . ?
C18A C17A C25A 127.5(3) . . ?
C16A C17A Zr2A 77.87(18) . . ?
C18A C17A Zr2A 64.87(16) . . ?
C25A C17A Zr2A 124.0(2) . . ?
C17A C18A C19A 130.7(3) . . ?
C17A C18A C22A 108.2(3) . . ?
C19A C18A C22A 107.6(3) . . ?
C17A C18A Zr2A 80.14(17) . . ?
C19A C18A Zr2A 80.61(16) . . ?
C22A C18A Zr2A 71.10(15) . . ?
C20A C19A C18A 107.2(2) . . ?
C20A C19A C26A 125.2(3) . . ?
C18A C19A C26A 126.9(3) . . ?
C20A C19A Zr2A 78.84(16) . . ?
C18A C19A Zr2A 64.38(15) . . ?
C26A C19A Zr2A 129.5(2) . . ?
C19A C20A C21A 110.8(3) . . ?
C19A C20A C27A 125.2(3) . . ?
C21A C20A C27A 124.0(3) . . ?
C19A C20A Zr2A 69.20(16) . . ?
C21A C20A Zr2A 68.75(15) . . ?
C27A C20A Zr2A 127.51(19) . . ?
C20A C21A C22A 106.6(3) . . ?
C20A C21A C28A 125.6(3) . . ?
C22A C21A C28A 127.7(3) . . ?
C20A C21A Zr2A 78.95(16) . . ?
C22A C21A Zr2A 64.34(14) . . ?
C28A C21A Zr2A 124.13(19) . . ?
C15A C22A C21A 130.6(3) . . ?
C15A C22A C18A 107.4(3) . . ?
C21A C22A C18A 107.8(2) . . ?
C15A C22A Zr2A 78.90(15) . . ?
C21A C22A Zr2A 80.50(15) . . ?
C18A C22A Zr2A 71.67(15) . . ?
C15A C23A H23A 109.5 . . ?
C15A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C15A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C16A C24A H24A 109.5 . . ?
C16A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C16A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C17A C25A H25A 109.5 . . ?
C17A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C17A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C19A C26A H26A 109.5 . . ?
C19A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C19A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C20A C27A H27A 109.5 . . ?
C20A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C20A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C21A C28A H28A 109.5 . . ?
C21A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C21A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C34A C29A C30A 116.0(2) . . ?
C34A C29A C35A 118.3(3) . . ?
C30A C29A C35A 120.7(3) . . ?
C34A C29A Zr1A 74.25(15) . . ?
C30A C29A Zr1A 80.32(16) . . ?
C35A C29A Zr1A 135.8(2) . . ?
C34A C29A Zr2A 66.35(14) . . ?
C30A C29A Zr2A 64.49(14) . . ?
C35A C29A Zr2A 120.26(19) . . ?
Zr1A C29A Zr2A 103.74(10) . . ?
C31A C30A C29A 116.7(2) . . ?
C31A C30A C36A 117.6(3) . . ?
C29A C30A C36A 120.9(3) . . ?
C31A C30A Zr2A 74.29(15) . . ?
C29A C30A Zr2A 80.53(15) . . ?
C36A C30A Zr2A 135.5(2) . . ?
C31A C30A Zr1A 66.92(15) . . ?
C29A C30A Zr1A 64.54(14) . . ?
C36A C30A Zr1A 120.45(19) . . ?
Zr2A C30A Zr1A 103.86(10) . . ?
C32A C31A C30A 123.5(3) . . ?
C32A C31A Zr1A 69.62(16) . . ?
C30A C31A Zr1A 78.50(16) . . ?
C32A C31A Zr2A 76.59(16) . . ?
C30A C31A Zr2A 69.54(15) . . ?
Zr1A C31A Zr2A 106.78(12) . . ?
C32A C31A H31B 119.0(19) . . ?
C30A C31A H31B 117.3(19) . . ?
Zr1A C31A H31B 130.3(19) . . ?
Zr2A C31A H31B 122.9(19) . . ?
C31A C32A C33A 117.4(3) . . ?
C31A C32A Zr1A 74.37(16) . . ?
C33A C32A Zr1A 78.75(16) . . ?
C31A C32A Zr2A 68.93(16) . . ?
C33A C32A Zr2A 65.66(15) . . ?
Zr1A C32A Zr2A 105.51(11) . . ?
C31A C32A H32B 115.3(18) . . ?
C33A C32A H32B 122.4(18) . . ?
Zr1A C32A H32B 137.9(17) . . ?
Zr2A C32A H32B 116.2(17) . . ?
C34A C33A C32A 117.2(3) . . ?
C34A C33A Zr2A 74.01(16) . . ?
C32A C33A Zr2A 79.10(17) . . ?
C34A C33A Zr1A 68.71(15) . . ?
C32A C33A Zr1A 65.93(14) . . ?
Zr2A C33A Zr1A 105.78(11) . . ?
C34A C33A H33B 118.5(19) . . ?
C32A C33A H33B 118.9(19) . . ?
Zr2A C33A H33B 139.2(18) . . ?
Zr1A C33A H33B 114.9(18) . . ?
C29A C34A C33A 123.6(3) . . ?
C29A C34A Zr2A 79.26(16) . . ?
C33A C34A Zr2A 69.63(15) . . ?
C29A C34A Zr1A 69.53(15) . . ?
C33A C34A Zr1A 76.40(16) . . ?
Zr2A C34A Zr1A 107.24(11) . . ?
C29A C34A H34B 117.8(18) . . ?
C33A C34A H34B 118.3(18) . . ?
Zr2A C34A H34B 129.5(18) . . ?
Zr1A C34A H34B 123.2(18) . . ?
C29A C35A H35A 109.5 . . ?
C29A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C29A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C30A C36A H36A 109.5 . . ?
C30A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C30A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C4A Zr1A C8A 37.08(10) . . ?
C4A Zr1A C32A 121.95(10) . . ?
C8A Zr1A C32A 158.98(10) . . ?
C4A Zr1A C29A 158.74(10) . . ?
C8A Zr1A C29A 121.94(10) . . ?
C32A Zr1A C29A 79.07(10) . . ?
C4A Zr1A C31A 133.84(10) . . ?
C8A Zr1A C31A 148.91(11) . . ?
C32A Zr1A C31A 36.00(10) . . ?
C29A Zr1A C31A 64.53(10) . . ?
C4A Zr1A C34A 145.96(10) . . ?
C8A Zr1A C34A 132.03(10) . . ?
C32A Zr1A C34A 64.29(10) . . ?
C29A Zr1A C34A 36.22(10) . . ?
C31A Zr1A C34A 73.01(10) . . ?
C4A Zr1A C5A 35.26(10) . . ?
C8A Zr1A C5A 58.87(10) . . ?
C32A Zr1A C5A 105.00(10) . . ?
C29A Zr1A C5A 143.39(10) . . ?
C31A Zr1A C5A 136.73(10) . . ?
C34A Zr1A C5A 112.06(10) . . ?
C4A Zr1A C3A 35.07(10) . . ?
C8A Zr1A C3A 58.66(10) . . ?
C32A Zr1A C3A 103.33(10) . . ?
C29A Zr1A C3A 151.47(10) . . ?
C31A Zr1A C3A 100.48(10) . . ?
C34A Zr1A C3A 166.42(10) . . ?
C5A Zr1A C3A 64.22(10) . . ?
C4A Zr1A C1A 58.79(10) . . ?
C8A Zr1A C1A 35.21(10) . . ?
C32A Zr1A C1A 145.70(10) . . ?
C29A Zr1A C1A 106.41(10) . . ?
C31A Zr1A C1A 114.92(10) . . ?
C34A Zr1A C1A 137.46(10) . . ?
C5A Zr1A C1A 90.54(9) . . ?
C3A Zr1A C1A 56.01(10) . . ?
C4A Zr1A C7A 58.78(10) . . ?
C8A Zr1A C7A 34.98(10) . . ?
C32A Zr1A C7A 149.39(10) . . ?
C29A Zr1A C7A 101.92(10) . . ?
C31A Zr1A C7A 166.03(10) . . ?
C34A Zr1A C7A 98.27(10) . . ?
C5A Zr1A C7A 56.34(10) . . ?
C3A Zr1A C7A 90.23(10) . . ?
C1A Zr1A C7A 64.00(10) . . ?
C4A Zr1A C33A 129.78(10) . . ?
C8A Zr1A C33A 149.37(10) . . ?
C32A Zr1A C33A 35.32(10) . . ?
C29A Zr1A C33A 64.82(9) . . ?
C31A Zr1A C33A 61.60(10) . . ?
C34A Zr1A C33A 34.89(9) . . ?
C5A Zr1A C33A 97.18(10) . . ?
C3A Zr1A C33A 131.53(10) . . ?
C1A Zr1A C33A 171.20(10) . . ?
C7A Zr1A C33A 117.17(10) . . ?
C4A Zr1A C30A 153.06(10) . . ?
C8A Zr1A C30A 132.81(10) . . ?
C32A Zr1A C30A 63.87(10) . . ?
C29A Zr1A C30A 35.14(9) . . ?
C31A Zr1A C30A 34.58(9) . . ?
C34A Zr1A C30A 60.92(9) . . ?
C5A Zr1A C30A 168.32(9) . . ?
C3A Zr1A C30A 120.16(10) . . ?
C1A Zr1A C30A 100.79(9) . . ?
C7A Zr1A C30A 131.62(10) . . ?
C33A Zr1A C30A 71.74(9) . . ?
C22A Zr2A C18A 37.23(10) . . ?
C22A Zr2A C33A 121.29(10) . . ?
C18A Zr2A C33A 158.33(10) . . ?
C22A Zr2A C30A 159.50(10) . . ?
C18A Zr2A C30A 123.04(10) . . ?
C33A Zr2A C30A 78.62(10) . . ?
C22A Zr2A C34A 134.45(10) . . ?
C18A Zr2A C34A 148.12(11) . . ?
C33A Zr2A C34A 36.35(10) . . ?
C30A Zr2A C34A 64.11(10) . . ?
C22A Zr2A C31A 144.40(10) . . ?
C18A Zr2A C31A 133.13(11) . . ?
C33A Zr2A C31A 63.92(10) . . ?
C30A Zr2A C31A 36.18(10) . . ?
C34A Zr2A C31A 72.93(10) . . ?
C22A Zr2A C15A 35.52(10) . . ?
C18A Zr2A C15A 59.17(10) . . ?
C33A Zr2A C15A 105.26(10) . . ?
C30A Zr2A C15A 140.89(10) . . ?
C34A Zr2A C15A 138.11(10) . . ?
C31A Zr2A C15A 109.75(10) . . ?
C22A Zr2A C17A 58.97(10) . . ?
C18A Zr2A C17A 34.99(11) . . ?
C33A Zr2A C17A 150.99(11) . . ?
C30A Zr2A C17A 101.50(10) . . ?
C34A Zr2A C17A 164.61(10) . . ?
C31A Zr2A C17A 98.89(10) . . ?
C15A Zr2A C17A 56.57(11) . . ?
C22A Zr2A C21A 35.16(9) . . ?
C18A Zr2A C21A 58.82(10) . . ?
C33A Zr2A C21A 101.88(10) . . ?
C30A Zr2A C21A 154.01(10) . . ?
C34A Zr2A C21A 100.73(9) . . ?
C31A Zr2A C21A 163.67(10) . . ?
C15A Zr2A C21A 64.58(9) . . ?
C17A Zr2A C21A 90.45(10) . . ?
C22A Zr2A C19A 58.66(10) . . ?
C18A Zr2A C19A 35.01(10) . . ?
C33A Zr2A C19A 144.07(11) . . ?
C30A Zr2A C19A 108.98(9) . . ?
C34A Zr2A C19A 114.04(10) . . ?
C31A Zr2A C19A 140.38(10) . . ?
C15A Zr2A C19A 90.63(10) . . ?
C17A Zr2A C19A 63.85(11) . . ?
C21A Zr2A C19A 55.93(10) . . ?
C22A Zr2A C32A 128.37(9) . . ?
C18A Zr2A C32A 149.92(10) . . ?
C33A Zr2A C32A 35.24(10) . . ?
C30A Zr2A C32A 64.31(9) . . ?
C34A Zr2A C32A 61.76(9) . . ?
C31A Zr2A C32A 34.48(10) . . ?
C15A Zr2A C32A 96.09(9) . . ?
C17A Zr2A C32A 118.49(10) . . ?
C21A Zr2A C32A 129.23(10) . . ?
C19A Zr2A C32A 172.96(9) . . ?
C22A Zr2A C29A 154.61(10) . . ?
C18A Zr2A C29A 132.90(10) . . ?
C33A Zr2A C29A 63.92(9) . . ?
C30A Zr2A C29A 34.97(9) . . ?
C34A Zr2A C29A 34.39(9) . . ?
C31A Zr2A C29A 60.97(9) . . ?
C15A Zr2A C29A 167.66(9) . . ?
C17A Zr2A C29A 130.24(10) . . ?
C21A Zr2A C29A 121.80(9) . . ?
C19A Zr2A C29A 101.66(9) . . ?
C32A Zr2A C29A 71.66(9) . . ?
C2B C1B C8B 106.5(2) . . ?
C2B C1B C9B 127.2(3) . . ?
C8B C1B C9B 126.0(3) . . ?
C2B C1B Zr1B 79.24(17) . . ?
C8B C1B Zr1B 64.49(15) . . ?
C9B C1B Zr1B 125.7(2) . . ?
C3B C2B C1B 110.7(2) . . ?
C3B C2B C10B 124.0(3) . . ?
C1B C2B C10B 125.3(3) . . ?
C3B C2B Zr1B 69.23(16) . . ?
C1B C2B Zr1B 68.47(16) . . ?
C10B C2B Zr1B 129.6(2) . . ?
C2B C3B C4B 107.2(2) . . ?
C2B C3B C11B 125.0(3) . . ?
C4B C3B C11B 127.5(3) . . ?
C2B C3B Zr1B 78.87(16) . . ?
C4B C3B Zr1B 64.16(14) . . ?
C11B C3B Zr1B 126.9(2) . . ?
C5B C4B C3B 130.8(3) . . ?
C5B C4B C8B 107.6(2) . . ?
C3B C4B C8B 107.6(2) . . ?
C5B C4B Zr1B 79.01(16) . . ?
C3B C4B Zr1B 81.00(16) . . ?
C8B C4B Zr1B 71.22(15) . . ?
C6B C5B C4B 107.1(2) . . ?
C6B C5B C12B 124.6(3) . . ?
C4B C5B C12B 128.2(3) . . ?
C6B C5B Zr1B 79.08(16) . . ?
C4B C5B Zr1B 65.85(14) . . ?
C12B C5B Zr1B 122.0(2) . . ?
C7B C6B C5B 110.7(2) . . ?
C7B C6B C13B 124.8(3) . . ?
C5B C6B C13B 124.5(3) . . ?
C7B C6B Zr1B 69.28(15) . . ?
C5B C6B Zr1B 68.22(15) . . ?
C13B C6B Zr1B 128.7(2) . . ?
C6B C7B C8B 106.5(2) . . ?
C6B C7B C14B 126.6(3) . . ?
C8B C7B C14B 126.9(3) . . ?
C6B C7B Zr1B 78.40(17) . . ?
C8B C7B Zr1B 64.77(15) . . ?
C14B C7B Zr1B 123.0(2) . . ?
C1B C8B C7B 130.6(3) . . ?
C1B C8B C4B 107.9(2) . . ?
C7B C8B C4B 107.9(2) . . ?
C1B C8B Zr1B 80.43(17) . . ?
C7B C8B Zr1B 79.89(17) . . ?
C4B C8B Zr1B 71.56(15) . . ?
C1B C9B H9D 109.5 . . ?
C1B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C1B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C2B C10B H10D 109.5 . . ?
C2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C3B C11B H11D 109.5 . . ?
C3B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C3B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C6B C13B H13D 109.5 . . ?
C6B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C6B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C7B C14B H14D 109.5 . . ?
C7B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C7B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B C22B 106.3(3) . . ?
C16B C15B C23B 125.5(3) . . ?
C22B C15B C23B 128.1(3) . . ?
C16B C15B Zr2B 78.7(2) . . ?
C22B C15B Zr2B 65.49(17) . . ?
C23B C15B Zr2B 123.3(2) . . ?
C17B C16B C15B 111.7(3) . . ?
C17B C16B C24B 125.6(3) . . ?
C15B C16B C24B 122.7(3) . . ?
C17B C16B Zr2B 70.24(18) . . ?
C15B C16B Zr2B 68.70(18) . . ?
C24B C16B Zr2B 127.0(2) . . ?
C16B C17B C18B 106.6(3) . . ?
C16B C17B C25B 126.7(3) . . ?
C18B C17B C25B 126.7(3) . . ?
C16B C17B Zr2B 77.66(18) . . ?
C18B C17B Zr2B 64.48(15) . . ?
C25B C17B Zr2B 122.9(2) . . ?
C19B C18B C22B 108.5(3) . . ?
C19B C18B C17B 130.3(3) . . ?
C22B C18B C17B 107.8(3) . . ?
C19B C18B Zr2B 80.38(17) . . ?
C22B C18B Zr2B 71.33(16) . . ?
C17B C18B Zr2B 80.25(17) . . ?
C20B C19B C18B 106.1(3) . . ?
C20B C19B C26B 126.3(3) . . ?
C18B C19B C26B 126.9(3) . . ?
C20B C19B Zr2B 78.50(16) . . ?
C18B C19B Zr2B 64.66(15) . . ?
C26B C19B Zr2B 128.8(2) . . ?
C21B C20B C19B 110.8(3) . . ?
C21B C20B C27B 124.4(3) . . ?
C19B C20B C27B 124.8(3) . . ?
C21B C20B Zr2B 69.03(16) . . ?
C19B C20B Zr2B 69.00(16) . . ?
C27B C20B Zr2B 128.8(2) . . ?
C20B C21B C22B 106.9(3) . . ?
C20B C21B C28B 124.7(3) . . ?
C22B C21B C28B 128.2(3) . . ?
C20B C21B Zr2B 78.74(18) . . ?
C22B C21B Zr2B 64.59(16) . . ?
C28B C21B Zr2B 125.4(2) . . ?
C21B C22B C18B 107.6(3) . . ?
C21B C22B C15B 130.3(3) . . ?
C18B C22B C15B 107.6(3) . . ?
C21B C22B Zr2B 80.37(18) . . ?
C18B C22B Zr2B 71.54(17) . . ?
C15B C22B Zr2B 78.87(17) . . ?
C15B C23B H23D 109.5 . . ?
C15B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C15B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C16B C24B H24D 109.5 . . ?
C16B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C16B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C17B C25B H25D 109.5 . . ?
C17B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C17B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C19B C26B H26D 109.5 . . ?
C19B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C19B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C20B C27B H27D 109.5 . . ?
C20B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C20B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C21B C28B H28D 109.5 . . ?
C21B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C21B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C34B C29B C30B 116.5(3) . . ?
C34B C29B C35B 118.0(3) . . ?
C30B C29B C35B 120.8(3) . . ?
C34B C29B Zr1B 73.97(16) . . ?
C30B C29B Zr1B 80.22(17) . . ?
C35B C29B Zr1B 136.0(2) . . ?
C34B C29B Zr2B 66.48(17) . . ?
C30B C29B Zr2B 65.26(16) . . ?
C35B C29B Zr2B 119.9(2) . . ?
Zr1B C29B Zr2B 103.93(11) . . ?
C31B C30B C29B 116.2(3) . . ?
C31B C30B C36B 119.0(3) . . ?
C29B C30B C36B 120.3(3) . . ?
C31B C30B Zr2B 73.71(18) . . ?
C29B C30B Zr2B 79.82(18) . . ?
C36B C30B Zr2B 136.1(2) . . ?
C31B C30B Zr1B 66.98(16) . . ?
C29B C30B Zr1B 64.65(15) . . ?
C36B C30B Zr1B 120.2(2) . . ?
Zr2B C30B Zr1B 103.54(11) . . ?
C32B C31B C30B 124.6(3) . . ?
C32B C31B Zr1B 69.48(17) . . ?
C30B C31B Zr1B 78.70(17) . . ?
C32B C31B Zr2B 77.02(17) . . ?
C30B C31B Zr2B 70.49(17) . . ?
Zr1B C31B Zr2B 107.12(12) . . ?
C32B C31B H31 117(2) . . ?
C30B C31B H31 118(2) . . ?
Zr1B C31B H31 129(2) . . ?
Zr2B C31B H31 124(2) . . ?
C31B C32B C33B 116.8(3) . . ?
C31B C32B Zr1B 74.52(18) . . ?
C33B C32B Zr1B 78.88(18) . . ?
C31B C32B Zr2B 68.59(16) . . ?
C33B C32B Zr2B 65.31(15) . . ?
Zr1B C32B Zr2B 105.63(12) . . ?
C31B C32B H32 117.8(18) . . ?
C33B C32B H32 121.8(18) . . ?
Zr1B C32B H32 134.3(18) . . ?
Zr2B C32B H32 120.0(18) . . ?
C32B C33B C34B 117.2(3) . . ?
C32B C33B Zr2B 79.63(17) . . ?
C34B C33B Zr2B 74.14(17) . . ?
C32B C33B Zr1B 65.88(16) . . ?
C34B C33B Zr1B 68.54(16) . . ?
Zr2B C33B Zr1B 106.19(12) . . ?
C32B C33B H33 125.3(17) . . ?
C34B C33B H33 112.8(17) . . ?
Zr2B C33B H33 135.9(18) . . ?
Zr1B C33B H33 117.0(18) . . ?
C29B C34B C33B 123.5(3) . . ?
C29B C34B Zr2B 79.19(17) . . ?
C33B C34B Zr2B 69.41(16) . . ?
C29B C34B Zr1B 69.85(16) . . ?
C33B C34B Zr1B 76.44(17) . . ?
Zr2B C34B Zr1B 107.61(12) . . ?
C29B C34B H34 118(2) . . ?
C33B C34B H34 118(2) . . ?
Zr2B C34B H34 130(2) . . ?
Zr1B C34B H34 123(2) . . ?
C29B C35B H35D 109.5 . . ?
C29B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C29B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C30B C36B H36D 109.5 . . ?
C30B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C30B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C8B Zr1B C4B 37.23(10) . . ?
C8B Zr1B C32B 159.34(10) . . ?
C4B Zr1B C32B 122.14(10) . . ?
C8B Zr1B C29B 121.67(10) . . ?
C4B Zr1B C29B 158.34(10) . . ?
C32B Zr1B C29B 78.96(11) . . ?
C8B Zr1B C31B 150.15(11) . . ?
C4B Zr1B C31B 135.52(10) . . ?
C32B Zr1B C31B 35.99(11) . . ?
C29B Zr1B C31B 64.02(11) . . ?
C8B Zr1B C34B 130.99(10) . . ?
C4B Zr1B C34B 144.29(10) . . ?
C32B Zr1B C34B 64.38(11) . . ?
C29B Zr1B C34B 36.18(11) . . ?
C31B Zr1B C34B 72.69(11) . . ?
C8B Zr1B C5B 59.04(10) . . ?
C4B Zr1B C5B 35.14(10) . . ?
C32B Zr1B C5B 104.80(10) . . ?
C29B Zr1B C5B 141.95(10) . . ?
C31B Zr1B C5B 137.27(10) . . ?
C34B Zr1B C5B 110.58(10) . . ?
C8B Zr1B C7B 35.34(10) . . ?
C4B Zr1B C7B 59.10(9) . . ?
C32B Zr1B C7B 148.66(11) . . ?
C29B Zr1B C7B 100.68(10) . . ?
C31B Zr1B C7B 164.47(10) . . ?
C34B Zr1B C7B 96.69(10) . . ?
C5B Zr1B C7B 56.62(9) . . ?
C8B Zr1B C1B 35.08(10) . . ?
C4B Zr1B C1B 58.83(10) . . ?
C32B Zr1B C1B 146.32(10) . . ?
C29B Zr1B C1B 107.17(10) . . ?
C31B Zr1B C1B 115.99(10) . . ?
C34B Zr1B C1B 137.74(10) . . ?
C5B Zr1B C1B 90.53(9) . . ?
C7B Zr1B C1B 64.23(10) . . ?
C8B Zr1B C33B 148.50(10) . . ?
C4B Zr1B C33B 128.82(10) . . ?
C32B Zr1B C33B 35.24(10) . . ?
C29B Zr1B C33B 64.76(11) . . ?
C31B Zr1B C33B 61.28(11) . . ?
C34B Zr1B C33B 35.02(10) . . ?
C5B Zr1B C33B 96.19(10) . . ?
C7B Zr1B C33B 116.12(10) . . ?
C1B Zr1B C33B 171.93(9) . . ?
C8B Zr1B C3B 58.45(9) . . ?
C4B Zr1B C3B 34.84(9) . . ?
C32B Zr1B C3B 104.05(10) . . ?
C29B Zr1B C3B 153.13(11) . . ?
C31B Zr1B C3B 102.51(10) . . ?
C34B Zr1B C3B 166.37(10) . . ?
C5B Zr1B C3B 63.92(9) . . ?
C7B Zr1B C3B 90.31(9) . . ?
C1B Zr1B C3B 55.89(9) . . ?
C33B Zr1B C3B 131.41(9) . . ?
C8B Zr1B C30B 133.05(10) . . ?
C4B Zr1B C30B 154.52(10) . . ?
C32B Zr1B C30B 63.97(10) . . ?
C29B Zr1B C30B 35.13(10) . . ?
C31B Zr1B C30B 34.31(10) . . ?
C34B Zr1B C30B 61.09(10) . . ?
C5B Zr1B C30B 167.76(10) . . ?
C7B Zr1B C30B 130.57(10) . . ?
C1B Zr1B C30B 101.60(10) . . ?
C33B Zr1B C30B 71.86(10) . . ?
C3B Zr1B C30B 121.89(10) . . ?
C22B Zr2B C18B 37.13(11) . . ?
C22B Zr2B C33B 119.91(11) . . ?
C18B Zr2B C33B 156.66(11) . . ?
C22B Zr2B C30B 161.02(11) . . ?
C18B Zr2B C30B 124.88(11) . . ?
C33B Zr2B C30B 78.41(10) . . ?
C22B Zr2B C34B 133.46(11) . . ?
C18B Zr2B C34B 146.96(11) . . ?
C33B Zr2B C34B 36.45(11) . . ?
C30B Zr2B C34B 63.93(10) . . ?
C22B Zr2B C31B 144.73(11) . . ?
C18B Zr2B C31B 135.33(11) . . ?
C33B Zr2B C31B 63.64(10) . . ?
C30B Zr2B C31B 35.79(11) . . ?
C34B Zr2B C31B 72.54(10) . . ?
C22B Zr2B C15B 35.64(10) . . ?
C18B Zr2B C15B 59.32(12) . . ?
C33B Zr2B C15B 104.77(11) . . ?
C30B Zr2B C15B 140.53(11) . . ?
C34B Zr2B C15B 137.84(12) . . ?
C31B Zr2B C15B 109.61(11) . . ?
C22B Zr2B C21B 35.04(10) . . ?
C18B Zr2B C21B 58.60(10) . . ?
C33B Zr2B C21B 100.02(10) . . ?
C30B Zr2B C21B 154.78(11) . . ?
C34B Zr2B C21B 99.75(10) . . ?
C31B Zr2B C21B 161.57(11) . . ?
C15B Zr2B C21B 64.52(11) . . ?
C22B Zr2B C19B 58.92(11) . . ?
C18B Zr2B C19B 34.96(11) . . ?
C33B Zr2B C19B 142.63(10) . . ?
C30B Zr2B C19B 110.39(11) . . ?
C34B Zr2B C19B 113.16(10) . . ?
C31B Zr2B C19B 142.01(11) . . ?
C15B Zr2B C19B 90.96(11) . . ?
C21B Zr2B C19B 56.32(10) . . ?
C22B Zr2B C17B 58.88(11) . . ?
C18B Zr2B C17B 35.27(10) . . ?
C33B Zr2B C17B 151.84(11) . . ?
C30B Zr2B C17B 102.81(11) . . ?
C34B Zr2B C17B 165.31(12) . . ?
C31B Zr2B C17B 100.70(10) . . ?
C15B Zr2B C17B 56.43(12) . . ?
C21B Zr2B C17B 90.35(10) . . ?
C19B Zr2B C17B 63.95(11) . . ?
C22B Zr2B C32B 127.53(11) . . ?
C18B Zr2B C32B 150.94(11) . . ?
C33B Zr2B C32B 35.06(10) . . ?
C30B Zr2B C32B 64.00(10) . . ?
C34B Zr2B C32B 61.59(10) . . ?
C31B Zr2B C32B 34.39(10) . . ?
C15B Zr2B C32B 95.72(10) . . ?
C21B Zr2B C32B 127.20(10) . . ?
C19B Zr2B C32B 173.32(11) . . ?
C17B Zr2B C32B 119.92(10) . . ?
C22B Zr2B C29B 154.67(11) . . ?
C18B Zr2B C29B 133.38(11) . . ?
C33B Zr2B C29B 63.95(10) . . ?
C30B Zr2B C29B 34.92(10) . . ?
C34B Zr2B C29B 34.34(10) . . ?
C31B Zr2B C29B 60.59(10) . . ?
C15B Zr2B C29B 167.09(10) . . ?
C21B Zr2B C29B 121.80(11) . . ?
C19B Zr2B C29B 101.87(10) . . ?
C17B Zr2B C29B 130.98(11) . . ?
C32B Zr2B C29B 71.46(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8A C1A C2A C3A 2.3(3) . . . . ?
C9A C1A C2A C3A 175.2(3) . . . . ?
Zr1A C1A C2A C3A -56.5(2) . . . . ?
C8A C1A C2A C10A -177.5(3) . . . . ?
C9A C1A C2A C10A -4.6(5) . . . . ?
Zr1A C1A C2A C10A 123.8(3) . . . . ?
C8A C1A C2A Zr1A 58.77(18) . . . . ?
C9A C1A C2A Zr1A -128.3(3) . . . . ?
C1A C2A C3A C4A -2.0(3) . . . . ?
C10A C2A C3A C4A 177.7(3) . . . . ?
Zr1A C2A C3A C4A -58.80(18) . . . . ?
C1A C2A C3A C11A -179.7(3) . . . . ?
C10A C2A C3A C11A 0.1(5) . . . . ?
Zr1A C2A C3A C11A 123.6(3) . . . . ?
C1A C2A C3A Zr1A 56.8(2) . . . . ?
C10A C2A C3A Zr1A -123.5(3) . . . . ?
C2A C3A C4A C5A 135.1(3) . . . . ?
C11A C3A C4A C5A -47.3(5) . . . . ?
Zr1A C3A C4A C5A 66.9(3) . . . . ?
C2A C3A C4A C8A 1.0(3) . . . . ?
C11A C3A C4A C8A 178.5(3) . . . . ?
Zr1A C3A C4A C8A -67.22(18) . . . . ?
C2A C3A C4A Zr1A 68.2(2) . . . . ?
C11A C3A C4A Zr1A -114.2(3) . . . . ?
C3A C4A C5A C6A -136.5(3) . . . . ?
C8A C4A C5A C6A -2.2(3) . . . . ?
Zr1A C4A C5A C6A -69.1(2) . . . . ?
C3A C4A C5A C12A 48.4(5) . . . . ?
C8A C4A C5A C12A -177.4(3) . . . . ?
Zr1A C4A C5A C12A 115.7(3) . . . . ?
C3A C4A C5A Zr1A -67.3(3) . . . . ?
C8A C4A C5A Zr1A 66.92(18) . . . . ?
C4A C5A C6A C7A 3.2(3) . . . . ?
C12A C5A C6A C7A 178.4(3) . . . . ?
Zr1A C5A C6A C7A -56.6(2) . . . . ?
C4A C5A C6A C13A -176.9(3) . . . . ?
C12A C5A C6A C13A -1.6(5) . . . . ?
Zr1A C5A C6A C13A 123.3(3) . . . . ?
C4A C5A C6A Zr1A 59.80(18) . . . . ?
C12A C5A C6A Zr1A -124.9(3) . . . . ?
C5A C6A C7A C8A -2.8(3) . . . . ?
C13A C6A C7A C8A 177.2(3) . . . . ?
Zr1A C6A C7A C8A -58.75(19) . . . . ?
C5A C6A C7A C14A 179.8(3) . . . . ?
C13A C6A C7A C14A -0.2(5) . . . . ?
Zr1A C6A C7A C14A 123.9(3) . . . . ?
C5A C6A C7A Zr1A 55.9(2) . . . . ?
C13A C6A C7A Zr1A -124.0(3) . . . . ?
C6A C7A C8A C4A 1.3(3) . . . . ?
C14A C7A C8A C4A 178.7(3) . . . . ?
Zr1A C7A C8A C4A -66.32(18) . . . . ?
C6A C7A C8A C1A 135.7(3) . . . . ?
C14A C7A C8A C1A -47.0(5) . . . . ?
Zr1A C7A C8A C1A 68.1(3) . . . . ?
C6A C7A C8A Zr1A 67.7(2) . . . . ?
C14A C7A C8A Zr1A -115.0(3) . . . . ?
C5A C4A C8A C7A 0.5(3) . . . . ?
C3A C4A C8A C7A 145.7(2) . . . . ?
Zr1A C4A C8A C7A 72.7(2) . . . . ?
C5A C4A C8A C1A -144.8(2) . . . . ?
C3A C4A C8A C1A 0.4(3) . . . . ?
Zr1A C4A C8A C1A -72.64(19) . . . . ?
C5A C4A C8A Zr1A -72.12(19) . . . . ?
C3A C4A C8A Zr1A 73.03(19) . . . . ?
C2A C1A C8A C7A -136.2(3) . . . . ?
C9A C1A C8A C7A 50.9(5) . . . . ?
Zr1A C1A C8A C7A -68.2(3) . . . . ?
C2A C1A C8A C4A -1.6(3) . . . . ?
C9A C1A C8A C4A -174.6(3) . . . . ?
Zr1A C1A C8A C4A 66.39(18) . . . . ?
C2A C1A C8A Zr1A -67.99(19) . . . . ?
C9A C1A C8A Zr1A 119.0(3) . . . . ?
C22A C15A C16A C17A 3.4(3) . . . . ?
C23A C15A C16A C17A 178.6(3) . . . . ?
Zr2A C15A C16A C17A -56.7(2) . . . . ?
C22A C15A C16A C24A -177.0(3) . . . . ?
C23A C15A C16A C24A -1.9(5) . . . . ?
Zr2A C15A C16A C24A 122.9(3) . . . . ?
C22A C15A C16A Zr2A 60.09(18) . . . . ?
C23A C15A C16A Zr2A -124.7(3) . . . . ?
C15A C16A C17A C18A -2.9(3) . . . . ?
C24A C16A C17A C18A 177.5(3) . . . . ?
Zr2A C16A C17A C18A -58.79(19) . . . . ?
C15A C16A C17A C25A 179.3(3) . . . . ?
C24A C16A C17A C25A -0.3(5) . . . . ?
Zr2A C16A C17A C25A 123.4(3) . . . . ?
C15A C16A C17A Zr2A 55.9(2) . . . . ?
C24A C16A C17A Zr2A -123.7(3) . . . . ?
C16A C17A C18A C19A 135.9(3) . . . . ?
C25A C17A C18A C19A -46.4(5) . . . . ?
Zr2A C17A C18A C19A 68.4(3) . . . . ?
C16A C17A C18A C22A 1.2(3) . . . . ?
C25A C17A C18A C22A 179.0(3) . . . . ?
Zr2A C17A C18A C22A -66.22(18) . . . . ?
C16A C17A C18A Zr2A 67.5(2) . . . . ?
C25A C17A C18A Zr2A -114.8(3) . . . . ?
C17A C18A C19A C20A -136.3(3) . . . . ?
C22A C18A C19A C20A -1.5(3) . . . . ?
Zr2A C18A C19A C20A -68.1(2) . . . . ?
C17A C18A C19A C26A 53.3(5) . . . . ?
C22A C18A C19A C26A -171.9(3) . . . . ?
Zr2A C18A C19A C26A 121.5(3) . . . . ?
C17A C18A C19A Zr2A -68.2(3) . . . . ?
C22A C18A C19A Zr2A 66.61(18) . . . . ?
C18A C19A C20A C21A 2.5(3) . . . . ?
C26A C19A C20A C21A 173.1(3) . . . . ?
Zr2A C19A C20A C21A -56.0(2) . . . . ?
C18A C19A C20A C27A -179.5(3) . . . . ?
C26A C19A C20A C27A -9.0(5) . . . . ?
Zr2A C19A C20A C27A 121.9(3) . . . . ?
C18A C19A C20A Zr2A 58.53(18) . . . . ?
C26A C19A C20A Zr2A -130.9(3) . . . . ?
C19A C20A C21A C22A -2.5(3) . . . . ?
C27A C20A C21A C22A 179.5(3) . . . . ?
Zr2A C20A C21A C22A -58.76(17) . . . . ?
C19A C20A C21A C28A -179.4(3) . . . . ?
C27A C20A C21A C28A 2.6(4) . . . . ?
Zr2A C20A C21A C28A 124.3(3) . . . . ?
C19A C20A C21A Zr2A 56.3(2) . . . . ?
C27A C20A C21A Zr2A -121.7(3) . . . . ?
C16A C15A C22A C21A -136.1(3) . . . . ?
C23A C15A C22A C21A 48.8(5) . . . . ?
Zr2A C15A C22A C21A -67.0(3) . . . . ?
C16A C15A C22A C18A -2.5(3) . . . . ?
C23A C15A C22A C18A -177.5(3) . . . . ?
Zr2A C15A C22A C18A 66.60(18) . . . . ?
C16A C15A C22A Zr2A -69.1(2) . . . . ?
C23A C15A C22A Zr2A 115.9(3) . . . . ?
C20A C21A C22A C15A 135.0(3) . . . . ?
C28A C21A C22A C15A -48.2(5) . . . . ?
Zr2A C21A C22A C15A 66.4(3) . . . . ?
C20A C21A C22A C18A 1.5(3) . . . . ?
C28A C21A C22A C18A 178.3(3) . . . . ?
Zr2A C21A C22A C18A -67.13(18) . . . . ?
C20A C21A C22A Zr2A 68.58(19) . . . . ?
C28A C21A C22A Zr2A -114.5(3) . . . . ?
C17A C18A C22A C15A 0.8(3) . . . . ?
C19A C18A C22A C15A -144.7(2) . . . . ?
Zr2A C18A C22A C15A -71.58(18) . . . . ?
C17A C18A C22A C21A 145.6(2) . . . . ?
C19A C18A C22A C21A 0.0(3) . . . . ?
Zr2A C18A C22A C21A 73.20(19) . . . . ?
C17A C18A C22A Zr2A 72.4(2) . . . . ?
C19A C18A C22A Zr2A -73.17(19) . . . . ?
C34A C29A C30A C31A -23.6(4) . . . . ?
C35A C29A C30A C31A -178.4(2) . . . . ?
Zr1A C29A C30A C31A 43.4(2) . . . . ?
Zr2A C29A C30A C31A -67.0(2) . . . . ?
C34A C29A C30A C36A -178.7(3) . . . . ?
C35A C29A C30A C36A 26.5(4) . . . . ?
Zr1A C29A C30A C36A -111.7(2) . . . . ?
Zr2A C29A C30A C36A 137.9(3) . . . . ?
C34A C29A C30A Zr2A 43.3(2) . . . . ?
C35A C29A C30A Zr2A -111.5(2) . . . . ?
Zr1A C29A C30A Zr2A 110.39(8) . . . . ?
C34A C29A C30A Zr1A -67.1(2) . . . . ?
C35A C29A C30A Zr1A 138.1(3) . . . . ?
Zr2A C29A C30A Zr1A -110.39(8) . . . . ?
C29A C30A C31A C32A 13.5(4) . . . . ?
C36A C30A C31A C32A 169.4(3) . . . . ?
Zr2A C30A C31A C32A -57.1(3) . . . . ?
Zr1A C30A C31A C32A 55.9(2) . . . . ?
C29A C30A C31A Zr1A -42.4(2) . . . . ?
C36A C30A C31A Zr1A 113.5(2) . . . . ?
Zr2A C30A C31A Zr1A -112.98(9) . . . . ?
C29A C30A C31A Zr2A 70.5(2) . . . . ?
C36A C30A C31A Zr2A -133.5(3) . . . . ?
Zr1A C30A C31A Zr2A 112.98(9) . . . . ?
C30A C31A C32A C33A 8.1(4) . . . . ?
Zr1A C31A C32A C33A 68.1(2) . . . . ?
Zr2A C31A C32A C33A -45.8(2) . . . . ?
C30A C31A C32A Zr1A -60.0(3) . . . . ?
Zr2A C31A C32A Zr1A -113.90(9) . . . . ?
C30A C31A C32A Zr2A 53.9(2) . . . . ?
Zr1A C31A C32A Zr2A 113.90(9) . . . . ?
C31A C32A C33A C34A -18.3(4) . . . . ?
Zr1A C32A C33A C34A 47.4(2) . . . . ?
Zr2A C32A C33A C34A -65.5(2) . . . . ?
C31A C32A C33A Zr2A 47.3(2) . . . . ?
Zr1A C32A C33A Zr2A 112.90(9) . . . . ?
C31A C32A C33A Zr1A -65.6(2) . . . . ?
Zr2A C32A C33A Zr1A -112.90(9) . . . . ?
C30A C29A C34A C33A 14.0(4) . . . . ?
C35A C29A C34A C33A 169.4(3) . . . . ?
Zr1A C29A C34A C33A -56.6(2) . . . . ?
Zr2A C29A C34A C33A 56.5(2) . . . . ?
C30A C29A C34A Zr2A -42.5(2) . . . . ?
C35A C29A C34A Zr2A 112.9(2) . . . . ?
Zr1A C29A C34A Zr2A -113.14(8) . . . . ?
C30A C29A C34A Zr1A 70.6(2) . . . . ?
C35A C29A C34A Zr1A -134.0(2) . . . . ?
Zr2A C29A C34A Zr1A 113.14(8) . . . . ?
C32A C33A C34A C29A 7.5(4) . . . . ?
Zr2A C33A C34A C29A -60.9(2) . . . . ?
Zr1A C33A C34A C29A 53.6(2) . . . . ?
C32A C33A C34A Zr2A 68.4(2) . . . . ?
Zr1A C33A C34A Zr2A 114.53(9) . . . . ?
C32A C33A C34A Zr1A -46.2(2) . . . . ?
Zr2A C33A C34A Zr1A -114.53(9) . . . . ?
C8B C1B C2B C3B 2.9(3) . . . . ?
C9B C1B C2B C3B 176.8(3) . . . . ?
Zr1B C1B C2B C3B -56.2(2) . . . . ?
C8B C1B C2B C10B -176.9(3) . . . . ?
C9B C1B C2B C10B -3.0(5) . . . . ?
Zr1B C1B C2B C10B 124.0(3) . . . . ?
C8B C1B C2B Zr1B 59.11(18) . . . . ?
C9B C1B C2B Zr1B -127.0(3) . . . . ?
C1B C2B C3B C4B -2.5(3) . . . . ?
C10B C2B C3B C4B 177.3(3) . . . . ?
Zr1B C2B C3B C4B -58.27(18) . . . . ?
C1B C2B C3B C11B -176.7(3) . . . . ?
C10B C2B C3B C11B 3.1(5) . . . . ?
Zr1B C2B C3B C11B 127.6(3) . . . . ?
C1B C2B C3B Zr1B 55.7(2) . . . . ?
C10B C2B C3B Zr1B -124.5(3) . . . . ?
C2B C3B C4B C5B 135.0(3) . . . . ?
C11B C3B C4B C5B -51.1(5) . . . . ?
Zr1B C3B C4B C5B 67.0(3) . . . . ?
C2B C3B C4B C8B 1.1(3) . . . . ?
C11B C3B C4B C8B 175.1(3) . . . . ?
Zr1B C3B C4B C8B -66.91(18) . . . . ?
C2B C3B C4B Zr1B 68.0(2) . . . . ?
C11B C3B C4B Zr1B -118.0(3) . . . . ?
C3B C4B C5B C6B -137.0(3) . . . . ?
C8B C4B C5B C6B -3.2(3) . . . . ?
Zr1B C4B C5B C6B -69.2(2) . . . . ?
C3B C4B C5B C12B 44.9(5) . . . . ?
C8B C4B C5B C12B 178.8(3) . . . . ?
Zr1B C4B C5B C12B 112.7(3) . . . . ?
C3B C4B C5B Zr1B -67.8(3) . . . . ?
C8B C4B C5B Zr1B 66.05(18) . . . . ?
C4B C5B C6B C7B 4.2(3) . . . . ?
C12B C5B C6B C7B -177.6(3) . . . . ?
Zr1B C5B C6B C7B -56.1(2) . . . . ?
C4B C5B C6B C13B -176.8(3) . . . . ?
C12B C5B C6B C13B 1.4(5) . . . . ?
Zr1B C5B C6B C13B 122.9(3) . . . . ?
C4B C5B C6B Zr1B 60.31(18) . . . . ?
C12B C5B C6B Zr1B -121.5(3) . . . . ?
C5B C6B C7B C8B -3.5(3) . . . . ?
C13B C6B C7B C8B 177.5(3) . . . . ?
Zr1B C6B C7B C8B -59.03(18) . . . . ?
C5B C6B C7B C14B 178.2(3) . . . . ?
C13B C6B C7B C14B -0.7(5) . . . . ?
Zr1B C6B C7B C14B 122.7(3) . . . . ?
C5B C6B C7B Zr1B 55.5(2) . . . . ?
C13B C6B C7B Zr1B -123.5(3) . . . . ?
C2B C1B C8B C7B -136.8(3) . . . . ?
C9B C1B C8B C7B 49.2(5) . . . . ?
Zr1B C1B C8B C7B -67.7(3) . . . . ?
C2B C1B C8B C4B -2.2(3) . . . . ?
C9B C1B C8B C4B -176.1(3) . . . . ?
Zr1B C1B C8B C4B 66.93(19) . . . . ?
C2B C1B C8B Zr1B -69.1(2) . . . . ?
C9B C1B C8B Zr1B 116.9(3) . . . . ?
C6B C7B C8B C1B 136.2(3) . . . . ?
C14B C7B C8B C1B -45.6(5) . . . . ?
Zr1B C7B C8B C1B 68.0(3) . . . . ?
C6B C7B C8B C4B 1.5(3) . . . . ?
C14B C7B C8B C4B 179.7(3) . . . . ?
Zr1B C7B C8B C4B -66.71(19) . . . . ?
C6B C7B C8B Zr1B 68.2(2) . . . . ?
C14B C7B C8B Zr1B -113.6(3) . . . . ?
C5B C4B C8B C1B -144.4(2) . . . . ?
C3B C4B C8B C1B 0.7(3) . . . . ?
Zr1B C4B C8B C1B -73.0(2) . . . . ?
C5B C4B C8B C7B 1.0(3) . . . . ?
C3B C4B C8B C7B 146.1(2) . . . . ?
Zr1B C4B C8B C7B 72.41(19) . . . . ?
C5B C4B C8B Zr1B -71.36(19) . . . . ?
C3B C4B C8B Zr1B 73.67(19) . . . . ?
C22B C15B C16B C17B 3.1(4) . . . . ?
C23B C15B C16B C17B 180.0(3) . . . . ?
Zr2B C15B C16B C17B -57.0(2) . . . . ?
C22B C15B C16B C24B -178.7(3) . . . . ?
C23B C15B C16B C24B -1.8(5) . . . . ?
Zr2B C15B C16B C24B 121.2(3) . . . . ?
C22B C15B C16B Zr2B 60.1(2) . . . . ?
C23B C15B C16B Zr2B -123.0(3) . . . . ?
C15B C16B C17B C18B -2.2(4) . . . . ?
C24B C16B C17B C18B 179.7(3) . . . . ?
Zr2B C16B C17B C18B -58.3(2) . . . . ?
C15B C16B C17B C25B 178.1(3) . . . . ?
C24B C16B C17B C25B 0.0(5) . . . . ?
Zr2B C16B C17B C25B 122.0(3) . . . . ?
C15B C16B C17B Zr2B 56.1(2) . . . . ?
C24B C16B C17B Zr2B -122.0(3) . . . . ?
C16B C17B C18B C19B 135.5(3) . . . . ?
C25B C17B C18B C19B -44.8(5) . . . . ?
Zr2B C17B C18B C19B 68.4(3) . . . . ?
C16B C17B C18B C22B 0.4(3) . . . . ?
C25B C17B C18B C22B -179.9(3) . . . . ?
Zr2B C17B C18B C22B -66.7(2) . . . . ?
C16B C17B C18B Zr2B 67.1(2) . . . . ?
C25B C17B C18B Zr2B -113.2(3) . . . . ?
C22B C18B C19B C20B -2.0(3) . . . . ?
C17B C18B C19B C20B -136.8(3) . . . . ?
Zr2B C18B C19B C20B -68.5(2) . . . . ?
C22B C18B C19B C26B -172.7(3) . . . . ?
C17B C18B C19B C26B 52.4(5) . . . . ?
Zr2B C18B C19B C26B 120.8(3) . . . . ?
C22B C18B C19B Zr2B 66.49(19) . . . . ?
C17B C18B C19B Zr2B -68.3(3) . . . . ?
C18B C19B C20B C21B 2.9(3) . . . . ?
C26B C19B C20B C21B 173.7(3) . . . . ?
Zr2B C19B C20B C21B -56.2(2) . . . . ?
C18B C19B C20B C27B -177.5(3) . . . . ?
C26B C19B C20B C27B -6.7(5) . . . . ?
Zr2B C19B C20B C27B 123.4(3) . . . . ?
C18B C19B C20B Zr2B 59.10(19) . . . . ?
C26B C19B C20B Zr2B -130.1(3) . . . . ?
C19B C20B C21B C22B -2.6(3) . . . . ?
C27B C20B C21B C22B 177.8(3) . . . . ?
Zr2B C20B C21B C22B -58.81(19) . . . . ?
C19B C20B C21B C28B -178.3(3) . . . . ?
C27B C20B C21B C28B 2.0(5) . . . . ?
Zr2B C20B C21B C28B 125.4(3) . . . . ?
C19B C20B C21B Zr2B 56.2(2) . . . . ?
C27B C20B C21B Zr2B -123.4(3) . . . . ?
C20B C21B C22B C18B 1.3(3) . . . . ?
C28B C21B C22B C18B 176.8(3) . . . . ?
Zr2B C21B C22B C18B -67.0(2) . . . . ?
C20B C21B C22B C15B 134.6(3) . . . . ?
C28B C21B C22B C15B -49.8(5) . . . . ?
Zr2B C21B C22B C15B 66.4(3) . . . . ?
C20B C21B C22B Zr2B 68.2(2) . . . . ?
C28B C21B C22B Zr2B -116.2(3) . . . . ?
C19B C18B C22B C21B 0.5(3) . . . . ?
C17B C18B C22B C21B 145.9(3) . . . . ?
Zr2B C18B C22B C21B 73.1(2) . . . . ?
C19B C18B C22B C15B -144.0(3) . . . . ?
C17B C18B C22B C15B 1.4(3) . . . . ?
Zr2B C18B C22B C15B -71.3(2) . . . . ?
C19B C18B C22B Zr2B -72.6(2) . . . . ?
C17B C18B C22B Zr2B 72.8(2) . . . . ?
C16B C15B C22B C21B -136.1(4) . . . . ?
C23B C15B C22B C21B 47.2(5) . . . . ?
Zr2B C15B C22B C21B -67.0(3) . . . . ?
C16B C15B C22B C18B -2.7(3) . . . . ?
C23B C15B C22B C18B -179.5(3) . . . . ?
Zr2B C15B C22B C18B 66.3(2) . . . . ?
C16B C15B C22B Zr2B -69.1(2) . . . . ?
C23B C15B C22B Zr2B 114.2(3) . . . . ?
C34B C29B C30B C31B -22.2(4) . . . . ?
C35B C29B C30B C31B -177.4(3) . . . . ?
Zr1B C29B C30B C31B 44.3(2) . . . . ?
Zr2B C29B C30B C31B -66.1(2) . . . . ?
C34B C29B C30B C36B -178.1(3) . . . . ?
C35B C29B C30B C36B 26.7(4) . . . . ?
Zr1B C29B C30B C36B -111.6(3) . . . . ?
Zr2B C29B C30B C36B 138.0(3) . . . . ?
C34B C29B C30B Zr2B 43.9(2) . . . . ?
C35B C29B C30B Zr2B -111.3(3) . . . . ?
Zr1B C29B C30B Zr2B 110.38(9) . . . . ?
C34B C29B C30B Zr1B -66.5(2) . . . . ?
C35B C29B C30B Zr1B 138.3(3) . . . . ?
Zr2B C29B C30B Zr1B -110.38(9) . . . . ?
C29B C30B C31B C32B 11.8(4) . . . . ?
C36B C30B C31B C32B 168.1(3) . . . . ?
Zr2B C30B C31B C32B -57.8(3) . . . . ?
Zr1B C30B C31B C32B 55.1(3) . . . . ?
C29B C30B C31B Zr1B -43.3(2) . . . . ?
C36B C30B C31B Zr1B 112.9(3) . . . . ?
Zr2B C30B C31B Zr1B -112.90(9) . . . . ?
C29B C30B C31B Zr2B 69.6(2) . . . . ?
C36B C30B C31B Zr2B -134.2(3) . . . . ?
Zr1B C30B C31B Zr2B 112.90(9) . . . . ?
C30B C31B C32B C33B 9.4(4) . . . . ?
Zr1B C31B C32B C33B 68.6(2) . . . . ?
Zr2B C31B C32B C33B -45.5(2) . . . . ?
C30B C31B C32B Zr1B -59.2(3) . . . . ?
Zr2B C31B C32B Zr1B -114.13(9) . . . . ?
C30B C31B C32B Zr2B 54.9(3) . . . . ?
Zr1B C31B C32B Zr2B 114.13(9) . . . . ?
C31B C32B C33B C34B -19.1(4) . . . . ?
Zr1B C32B C33B C34B 47.1(2) . . . . ?
Zr2B C32B C33B C34B -66.0(2) . . . . ?
C31B C32B C33B Zr2B 46.9(2) . . . . ?
Zr1B C32B C33B Zr2B 113.11(10) . . . . ?
C31B C32B C33B Zr1B -66.2(2) . . . . ?
Zr2B C32B C33B Zr1B -113.11(10) . . . . ?
C30B C29B C34B C33B 12.9(4) . . . . ?
C35B C29B C34B C33B 168.8(3) . . . . ?
Zr1B C29B C34B C33B -57.2(3) . . . . ?
Zr2B C29B C34B C33B 56.3(3) . . . . ?
C30B C29B C34B Zr2B -43.4(2) . . . . ?
C35B C29B C34B Zr2B 112.6(3) . . . . ?
Zr1B C29B C34B Zr2B -113.47(9) . . . . ?
C30B C29B C34B Zr1B 70.1(2) . . . . ?
C35B C29B C34B Zr1B -134.0(3) . . . . ?
Zr2B C29B C34B Zr1B 113.47(9) . . . . ?
C32B C33B C34B C29B 8.4(4) . . . . ?
Zr2B C33B C34B C29B -60.8(3) . . . . ?
Zr1B C33B C34B C29B 54.3(3) . . . . ?
C32B C33B C34B Zr2B 69.1(2) . . . . ?
Zr1B C33B C34B Zr2B 115.03(9) . . . . ?
C32B C33B C34B Zr1B -45.9(2) . . . . ?
Zr2B C33B C34B Zr1B -115.03(9) . . . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.080

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1573281'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Compound5           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         48 Note  
RESPONSE: A data collection strategy was chosen to achieve 99% completeness with 2theta = 27.5 angstrom.
The theta min limit was set to 4 angstrom during data
processing. 
;
# 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         'C36 H46 Zr2'
_chemical_formula_sum            'C36 H46 Zr2'
_chemical_formula_weight         661.17

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'
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/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                   14.4103(3)
_cell_length_b                   13.6833(3)
_cell_length_c                   16.5470(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.4180(10)
_cell_angle_gamma                90
_cell_volume                     3113.14(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8996

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing, 1995)
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13842
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.129
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7076
_reflns_number_gt                5151
_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, 2001)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0537P)²+1.0135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7076
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_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 0.6687(2) -0.2074(2) 0.2755(2) 0.0386(8) Uani 1 1 d . . . . .
C2 C 0.6510(2) -0.2081(2) 0.1861(2) 0.0374(7) Uani 1 1 d . . . . .
C3 C 0.5645(2) -0.1568(2) 0.1454(2) 0.0341(7) Uani 1 1 d . . . . .
C4 C 0.5238(2) -0.1237(2) 0.21056(19) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.4828(2) -0.0303(2) 0.2226(2) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.5216(2) -0.0078(2) 0.3098(2) 0.0371(7) Uani 1 1 d . . . . .
C7 C 0.5876(2) -0.0801(2) 0.3532(2) 0.0374(7) Uani 1 1 d . . . . .
C8 C 0.5886(2) -0.1557(2) 0.29191(19) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.7551(3) -0.2545(3) 0.3389(3) 0.0561(10) Uani 1 1 d . . . . .
H9A H 0.7441 -0.3251 0.3406 0.084 Uiso 1 1 calc R U . . .
H9B H 0.7634 -0.2265 0.3951 0.084 Uiso 1 1 calc R U . . .
H9C H 0.8138 -0.2426 0.3221 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7152(3) -0.2568(3) 0.1421(3) 0.0542(10) Uani 1 1 d . . . . .
H10A H 0.7024 -0.3273 0.1387 0.081 Uiso 1 1 calc R U . . .
H10B H 0.7834 -0.2451 0.1739 0.081 Uiso 1 1 calc R U . . .
H10C H 0.7018 -0.2300 0.0848 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5163(3) -0.1513(3) 0.0508(2) 0.0473(9) Uani 1 1 d . . . . .
H11A H 0.5653 -0.1606 0.0213 0.071 Uiso 1 1 calc R U . . .
H11B H 0.4856 -0.0872 0.0362 0.071 Uiso 1 1 calc R U . . .
H11C H 0.4668 -0.2026 0.0337 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4125(3) 0.0312(2) 0.1572(2) 0.0466(9) Uani 1 1 d . . . . .
H12A H 0.3459 0.0132 0.1545 0.070 Uiso 1 1 calc R U . . .
H12B H 0.4223 0.0202 0.1018 0.070 Uiso 1 1 calc R U . . .
H12C H 0.4235 0.1003 0.1725 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4967(3) 0.0826(3) 0.3518(3) 0.0549(10) Uani 1 1 d . . . . .
H13A H 0.4507 0.0653 0.3828 0.082 Uiso 1 1 calc R U . . .
H13B H 0.4671 0.1315 0.3085 0.082 Uiso 1 1 calc R U . . .
H13C H 0.5561 0.1095 0.3913 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6389(3) -0.0829(3) 0.4467(2) 0.0570(11) Uani 1 1 d . . . . .
H14A H 0.6581 -0.0165 0.4672 0.086 Uiso 1 1 calc R U . . .
H14B H 0.6969 -0.1242 0.4576 0.086 Uiso 1 1 calc R U . . .
H14C H 0.5950 -0.1098 0.4764 0.086 Uiso 1 1 calc R U . . .
C15 C 0.8617(2) 0.3463(2) 0.28561(19) 0.0311(7) Uani 1 1 d . . . . .
C16 C 0.7988(2) 0.3511(2) 0.20142(19) 0.0328(7) Uani 1 1 d . . . . .
C17 C 0.8429(2) 0.3057(2) 0.14451(18) 0.0319(7) Uani 1 1 d . . . . .
C18 C 0.9399(2) 0.2751(2) 0.19415(18) 0.0286(6) Uani 1 1 d . . . . .
C19 C 0.9901(2) 0.1842(2) 0.19320(19) 0.0316(7) Uani 1 1 d . . . . .
C20 C 1.0340(2) 0.1576(2) 0.27909(19) 0.0307(7) Uani 1 1 d . . . . .
C21 C 1.0094(2) 0.2246(2) 0.33441(18) 0.0299(6) Uani 1 1 d . . . . .
C22 C 0.9503(2) 0.3002(2) 0.28214(18) 0.0284(6) Uani 1 1 d . . . . .
C23 C 0.8397(3) 0.3866(2) 0.3624(2) 0.0406(8) Uani 1 1 d . . . . .
H23A H 0.8382 0.4581 0.3597 0.061 Uiso 1 1 calc R U . . .
H23B H 0.8901 0.3655 0.4136 0.061 Uiso 1 1 calc R U . . .
H23C H 0.7763 0.3623 0.3640 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6997(2) 0.3971(2) 0.1756(2) 0.0436(8) Uani 1 1 d . . . . .
H24A H 0.6743 0.3987 0.2243 0.065 Uiso 1 1 calc R U . . .
H24B H 0.6559 0.3588 0.1299 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7043 0.4639 0.1558 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8000(3) 0.3031(3) 0.0500(2) 0.0488(9) Uani 1 1 d . . . . .
H25A H 0.7294 0.2949 0.0353 0.073 Uiso 1 1 calc R U . . .
H25B H 0.8279 0.2483 0.0270 0.073 Uiso 1 1 calc R U . . .
H25C H 0.8148 0.3644 0.0258 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9989(3) 0.1293(3) 0.1173(2) 0.0432(8) Uani 1 1 d . . . . .
H26A H 1.0559 0.1527 0.1024 0.065 Uiso 1 1 calc R U . . .
H26B H 0.9402 0.1399 0.0695 0.065 Uiso 1 1 calc R U . . .
H26C H 1.0061 0.0593 0.1304 0.065 Uiso 1 1 calc R U . . .
C27 C 1.0949(2) 0.0669(2) 0.3051(2) 0.0431(8) Uani 1 1 d . . . . .
H27A H 1.1151 0.0609 0.3670 0.065 Uiso 1 1 calc R U . . .
H27B H 1.1526 0.0715 0.2856 0.065 Uiso 1 1 calc R U . . .
H27C H 1.0567 0.0095 0.2798 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0476(3) 0.2252(2) 0.42962(19) 0.0397(8) Uani 1 1 d . . . . .
H28A H 1.0756 0.1612 0.4496 0.060 Uiso 1 1 calc R U . . .
H28B H 0.9942 0.2392 0.4532 0.060 Uiso 1 1 calc R U . . .
H28C H 1.0978 0.2756 0.4480 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8157(2) 0.0199(2) 0.32040(18) 0.0287(6) Uani 1 1 d . . . . .
C30 C 0.8217(2) -0.0019(2) 0.23512(19) 0.0297(6) Uani 1 1 d . . . . .
H30 H 0.866(2) -0.053(2) 0.2325(19) 0.036 Uiso 1 1 d . U . . .
C31 C 0.7620(2) 0.0461(2) 0.15722(18) 0.0299(6) Uani 1 1 d . . . . .
C32 C 0.6809(2) 0.1063(2) 0.16545(18) 0.0298(6) Uani 1 1 d . . . . .
H32 H 0.641(2) 0.144(2) 0.117(2) 0.036 Uiso 1 1 d . U . . .
C33 C 0.6856(2) 0.1420(2) 0.24990(19) 0.0293(6) Uani 1 1 d . . . . .
H33 H 0.640(2) 0.193(2) 0.2586(19) 0.035 Uiso 1 1 d . U . . .
C34 C 0.7569(2) 0.1062(2) 0.32729(18) 0.0291(6) Uani 1 1 d . . . . .
H34 H 0.746(2) 0.119(2) 0.379(2) 0.035 Uiso 1 1 d . U . . .
C35 C 0.8944(3) -0.0156(2) 0.3968(2) 0.0431(8) Uani 1 1 d . . . . .
H35A H 0.9160 -0.0806 0.3854 0.065 Uiso 1 1 calc R U . . .
H35B H 0.8689 -0.0191 0.4454 0.065 Uiso 1 1 calc R U . . .
H35C H 0.9494 0.0299 0.4095 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7587(3) 0.0033(3) 0.0729(2) 0.0457(9) Uani 1 1 d . . . . .
H36A H 0.8224 -0.0245 0.0761 0.069 Uiso 1 1 calc R U . . .
H36B H 0.7424 0.0546 0.0296 0.069 Uiso 1 1 calc R U . . .
H36C H 0.7093 -0.0482 0.0579 0.069 Uiso 1 1 calc R U . . .
Zr1 Zr 0.65980(2) -0.02984(2) 0.24310(2) 0.02593(9) Uani 1 1 d . . . . .
Zr2 Zr 0.84565(2) 0.17184(2) 0.24376(2) 0.02471(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 C2 1.423(5) . ?
C1 C8 1.447(5) . ?
C1 C9 1.512(4) . ?
C1 Zr1 2.482(3) . ?
C2 C3 1.413(4) . ?
C2 C10 1.494(5) . ?
C2 Zr1 2.604(3) . ?
C3 C4 1.446(4) . ?
C3 C11 1.512(4) . ?
C3 Zr1 2.487(3) . ?
C4 C5 1.446(4) . ?
C4 C8 1.457(4) . ?
C4 Zr1 2.269(3) . ?
C5 C6 1.416(5) . ?
C5 C12 1.499(4) . ?
C5 Zr1 2.470(3) . ?
C6 C7 1.412(5) . ?
C6 C13 1.514(4) . ?
C6 Zr1 2.567(3) . ?
C7 C8 1.452(4) . ?
C7 C14 1.502(4) . ?
C7 Zr1 2.452(3) . ?
C8 Zr1 2.273(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.418(4) . ?
C15 C22 1.440(4) . ?
C15 C23 1.504(4) . ?
C15 Zr2 2.477(3) . ?
C16 C17 1.426(4) . ?
C16 C24 1.501(4) . ?
C16 Zr2 2.584(3) . ?
C17 C18 1.455(4) . ?
C17 C25 1.500(4) . ?
C17 Zr2 2.453(3) . ?
C18 C19 1.443(4) . ?
C18 C22 1.459(4) . ?
C18 Zr2 2.276(3) . ?
C19 C20 1.419(4) . ?
C19 C26 1.501(4) . ?
C19 Zr2 2.471(3) . ?
C20 C21 1.413(4) . ?
C20 C27 1.506(4) . ?
C20 Zr2 2.607(3) . ?
C21 C22 1.450(4) . ?
C21 C28 1.505(4) . ?
C21 Zr2 2.494(3) . ?
C22 Zr2 2.278(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 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 C30 1.470(4) . ?
C29 C34 1.478(4) . ?
C29 C35 1.504(4) . ?
C29 Zr1 2.330(3) . ?
C29 Zr2 2.539(3) . ?
C30 C31 1.473(4) . ?
C30 Zr2 2.400(3) . ?
C30 Zr1 2.406(3) . ?
C30 H30 0.96(3) . ?
C31 C32 1.469(4) . ?
C31 C36 1.501(4) . ?
C31 Zr2 2.330(3) . ?
C31 Zr1 2.554(3) . ?
C32 C33 1.463(4) . ?
C32 Zr1 2.334(3) . ?
C32 Zr2 2.506(3) . ?
C32 H32 0.98(3) . ?
C33 C34 1.465(4) . ?
C33 Zr2 2.374(3) . ?
C33 Zr1 2.378(3) . ?
C33 H33 1.00(3) . ?
C34 Zr2 2.326(3) . ?
C34 Zr1 2.490(3) . ?
C34 H34 0.93(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 107.1(3) . . ?
C2 C1 C9 124.9(3) . . ?
C8 C1 C9 128.0(3) . . ?
C2 C1 Zr1 78.53(18) . . ?
C8 C1 Zr1 64.55(16) . . ?
C9 C1 Zr1 123.1(2) . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 C10 125.1(3) . . ?
C1 C2 C10 124.4(3) . . ?
C3 C2 Zr1 69.37(17) . . ?
C1 C2 Zr1 69.09(17) . . ?
C10 C2 Zr1 128.6(2) . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 C11 125.8(3) . . ?
C4 C3 C11 126.4(3) . . ?
C2 C3 Zr1 78.51(18) . . ?
C4 C3 Zr1 64.20(15) . . ?
C11 C3 Zr1 129.2(2) . . ?
C5 C4 C3 130.8(3) . . ?
C5 C4 C8 108.3(3) . . ?
C3 C4 C8 107.7(3) . . ?
C5 C4 Zr1 80.01(17) . . ?
C3 C4 Zr1 80.78(17) . . ?
C8 C4 Zr1 71.47(16) . . ?
C6 C5 C4 106.2(3) . . ?
C6 C5 C12 126.0(3) . . ?
C4 C5 C12 127.7(3) . . ?
C6 C5 Zr1 77.49(18) . . ?
C4 C5 Zr1 64.77(16) . . ?
C12 C5 Zr1 123.0(2) . . ?
C7 C6 C5 111.5(3) . . ?
C7 C6 C13 123.7(3) . . ?
C5 C6 C13 124.8(3) . . ?
C7 C6 Zr1 69.21(18) . . ?
C5 C6 Zr1 69.92(17) . . ?
C13 C6 Zr1 127.9(2) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C14 126.2(3) . . ?
C8 C7 C14 126.7(3) . . ?
C6 C7 Zr1 78.21(18) . . ?
C8 C7 Zr1 65.52(16) . . ?
C14 C7 Zr1 125.8(2) . . ?
C1 C8 C7 130.9(3) . . ?
C1 C8 C4 107.4(3) . . ?
C7 C8 C4 107.1(3) . . ?
C1 C8 Zr1 80.38(18) . . ?
C7 C8 Zr1 78.94(16) . . ?
C4 C8 Zr1 71.10(16) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C22 107.1(3) . . ?
C16 C15 C23 125.4(3) . . ?
C22 C15 C23 127.5(3) . . ?
C16 C15 Zr2 77.91(17) . . ?
C22 C15 Zr2 64.94(15) . . ?
C23 C15 Zr2 124.3(2) . . ?
C15 C16 C17 110.4(3) . . ?
C15 C16 C24 124.9(3) . . ?
C17 C16 C24 124.6(3) . . ?
C15 C16 Zr2 69.64(16) . . ?
C17 C16 Zr2 68.56(16) . . ?
C24 C16 Zr2 128.7(2) . . ?
C16 C17 C18 107.1(3) . . ?
C16 C17 C25 125.0(3) . . ?
C18 C17 C25 127.4(3) . . ?
C16 C17 Zr2 78.69(16) . . ?
C18 C17 Zr2 65.58(15) . . ?
C25 C17 Zr2 126.8(2) . . ?
C19 C18 C17 130.0(3) . . ?
C19 C18 C22 108.2(2) . . ?
C17 C18 C22 106.9(3) . . ?
C19 C18 Zr2 79.86(17) . . ?
C17 C18 Zr2 78.84(16) . . ?
C22 C18 Zr2 71.38(16) . . ?
C20 C19 C18 106.5(3) . . ?
C20 C19 C26 125.9(3) . . ?
C18 C19 C26 127.5(3) . . ?
C20 C19 Zr2 79.11(18) . . ?
C18 C19 Zr2 65.07(16) . . ?
C26 C19 Zr2 122.6(2) . . ?
C21 C20 C19 111.1(3) . . ?
C21 C20 C27 125.9(3) . . ?
C19 C20 C27 123.0(3) . . ?
C21 C20 Zr2 69.57(17) . . ?
C19 C20 Zr2 68.58(17) . . ?
C27 C20 Zr2 127.2(2) . . ?
C20 C21 C22 107.0(2) . . ?
C20 C21 C28 126.7(3) . . ?
C22 C21 C28 125.8(3) . . ?
C20 C21 Zr2 78.35(17) . . ?
C22 C21 Zr2 64.32(15) . . ?
C28 C21 Zr2 127.9(2) . . ?
C15 C22 C21 131.2(3) . . ?
C15 C22 C18 108.4(3) . . ?
C21 C22 C18 107.1(2) . . ?
C15 C22 Zr2 80.12(17) . . ?
C21 C22 Zr2 80.66(16) . . ?
C18 C22 Zr2 71.25(16) . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 115.8(2) . . ?
C30 C29 C35 119.8(3) . . ?
C34 C29 C35 119.9(3) . . ?
C30 C29 Zr1 74.78(17) . . ?
C34 C29 Zr1 78.15(17) . . ?
C35 C29 Zr1 136.7(2) . . ?
C30 C29 Zr2 67.61(16) . . ?
C34 C29 Zr2 64.60(15) . . ?
C35 C29 Zr2 119.1(2) . . ?
Zr1 C29 Zr2 104.19(10) . . ?
C31 C30 C29 124.3(3) . . ?
C31 C30 Zr2 69.29(16) . . ?
C29 C30 Zr2 77.91(16) . . ?
C31 C30 Zr1 78.29(17) . . ?
C29 C30 Zr1 69.10(17) . . ?
Zr2 C30 Zr1 106.18(12) . . ?
C31 C30 H30 120.6(19) . . ?
C29 C30 H30 115.0(19) . . ?
Zr2 C30 H30 130(2) . . ?
Zr1 C30 H30 124(2) . . ?
C30 C31 C32 116.2(3) . . ?
C30 C31 C36 119.1(3) . . ?
C32 C31 C36 120.1(3) . . ?
C30 C31 Zr2 74.47(16) . . ?
C32 C31 Zr2 78.97(17) . . ?
C36 C31 Zr2 136.5(2) . . ?
C30 C31 Zr1 67.32(16) . . ?
C32 C31 Zr1 64.48(16) . . ?
C36 C31 Zr1 119.7(2) . . ?
Zr2 C31 Zr1 103.70(10) . . ?
C33 C32 C31 117.7(3) . . ?
C33 C32 Zr1 73.58(16) . . ?
C31 C32 Zr1 80.90(17) . . ?
C33 C32 Zr2 67.69(16) . . ?
C31 C32 Zr2 65.90(16) . . ?
Zr1 C32 Zr2 105.09(11) . . ?
C33 C32 H32 117.1(18) . . ?
C31 C32 H32 120.3(19) . . ?
Zr1 C32 H32 136.6(19) . . ?
Zr2 C32 H32 118.0(19) . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 Zr2 70.07(17) . . ?
C32 C33 Zr2 77.56(17) . . ?
C34 C33 Zr1 76.68(16) . . ?
C32 C33 Zr1 70.27(17) . . ?
Zr2 C33 Zr1 107.94(12) . . ?
C34 C33 H33 115.3(17) . . ?
C32 C33 H33 121.8(17) . . ?
Zr2 C33 H33 125.5(19) . . ?
Zr1 C33 H33 126.4(19) . . ?
C33 C34 C29 117.9(3) . . ?
C33 C34 Zr2 73.62(16) . . ?
C29 C34 Zr2 80.35(17) . . ?
C33 C34 Zr1 68.37(16) . . ?
C29 C34 Zr1 66.32(15) . . ?
Zr2 C34 Zr1 105.84(11) . . ?
C33 C34 H34 118(2) . . ?
C29 C34 H34 118.5(19) . . ?
Zr2 C34 H34 138.1(19) . . ?
Zr1 C34 H34 115.9(19) . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 Zr1 C8 37.43(10) . . ?
C4 Zr1 C29 156.67(10) . . ?
C8 Zr1 C29 119.34(10) . . ?
C4 Zr1 C32 124.51(10) . . ?
C8 Zr1 C32 161.32(11) . . ?
C29 Zr1 C32 78.82(10) . . ?
C4 Zr1 C33 133.04(11) . . ?
C8 Zr1 C33 144.41(11) . . ?
C29 Zr1 C33 64.77(10) . . ?
C32 Zr1 C33 36.15(10) . . ?
C4 Zr1 C30 149.28(11) . . ?
C8 Zr1 C30 133.46(11) . . ?
C29 Zr1 C30 36.11(10) . . ?
C32 Zr1 C30 63.57(10) . . ?
C33 Zr1 C30 72.85(11) . . ?
C4 Zr1 C7 59.28(11) . . ?
C8 Zr1 C7 35.54(11) . . ?
C29 Zr1 C7 103.17(11) . . ?
C32 Zr1 C7 141.94(11) . . ?
C33 Zr1 C7 109.73(10) . . ?
C30 Zr1 C7 135.99(11) . . ?
C4 Zr1 C5 35.21(10) . . ?
C8 Zr1 C5 59.33(11) . . ?
C29 Zr1 C5 149.62(11) . . ?
C32 Zr1 C5 103.02(10) . . ?
C33 Zr1 C5 98.58(10) . . ?
C30 Zr1 C5 166.14(10) . . ?
C7 Zr1 C5 56.73(11) . . ?
C4 Zr1 C1 58.84(11) . . ?
C8 Zr1 C1 35.07(11) . . ?
C29 Zr1 C1 100.86(10) . . ?
C32 Zr1 C1 153.24(11) . . ?
C33 Zr1 C1 163.76(11) . . ?
C30 Zr1 C1 100.31(11) . . ?
C7 Zr1 C1 64.59(11) . . ?
C5 Zr1 C1 90.67(10) . . ?
C4 Zr1 C3 35.02(11) . . ?
C8 Zr1 C3 58.79(11) . . ?
C29 Zr1 C3 144.57(11) . . ?
C32 Zr1 C3 109.69(10) . . ?
C33 Zr1 C3 140.30(10) . . ?
C30 Zr1 C3 115.52(10) . . ?
C7 Zr1 C3 90.73(10) . . ?
C5 Zr1 C3 64.06(10) . . ?
C1 Zr1 C3 55.92(10) . . ?
C4 Zr1 C34 148.96(11) . . ?
C8 Zr1 C34 127.27(10) . . ?
C29 Zr1 C34 35.54(10) . . ?
C32 Zr1 C34 64.36(10) . . ?
C33 Zr1 C34 34.94(10) . . ?
C30 Zr1 C34 61.33(10) . . ?
C7 Zr1 C34 94.95(10) . . ?
C5 Zr1 C34 117.57(10) . . ?
C1 Zr1 C34 128.84(10) . . ?
C3 Zr1 C34 173.92(10) . . ?
C4 Zr1 C31 134.37(10) . . ?
C8 Zr1 C31 154.53(11) . . ?
C29 Zr1 C31 64.19(10) . . ?
C32 Zr1 C31 34.61(10) . . ?
C33 Zr1 C31 61.05(10) . . ?
C30 Zr1 C31 34.39(10) . . ?
C7 Zr1 C31 166.28(10) . . ?
C5 Zr1 C31 131.92(10) . . ?
C1 Zr1 C31 121.14(11) . . ?
C3 Zr1 C31 102.74(10) . . ?
C34 Zr1 C31 71.70(9) . . ?
C18 Zr2 C22 37.37(10) . . ?
C18 Zr2 C31 119.44(10) . . ?
C22 Zr2 C31 156.65(10) . . ?
C18 Zr2 C34 161.31(10) . . ?
C22 Zr2 C34 124.60(10) . . ?
C31 Zr2 C34 78.75(10) . . ?
C18 Zr2 C33 144.49(10) . . ?
C22 Zr2 C33 133.72(10) . . ?
C31 Zr2 C33 64.46(10) . . ?
C34 Zr2 C33 36.31(10) . . ?
C18 Zr2 C30 133.17(10) . . ?
C22 Zr2 C30 148.40(11) . . ?
C31 Zr2 C30 36.24(10) . . ?
C34 Zr2 C30 63.79(10) . . ?
C33 Zr2 C30 73.03(10) . . ?
C18 Zr2 C17 35.58(10) . . ?
C22 Zr2 C17 59.16(10) . . ?
C31 Zr2 C17 103.78(10) . . ?
C34 Zr2 C17 141.67(11) . . ?
C33 Zr2 C17 109.61(10) . . ?
C30 Zr2 C17 136.60(10) . . ?
C18 Zr2 C19 35.08(10) . . ?
C22 Zr2 C19 59.15(10) . . ?
C31 Zr2 C19 100.12(10) . . ?
C34 Zr2 C19 153.70(11) . . ?
C33 Zr2 C19 162.55(10) . . ?
C30 Zr2 C19 99.68(10) . . ?
C17 Zr2 C19 64.46(10) . . ?
C18 Zr2 C15 59.09(10) . . ?
C22 Zr2 C15 34.93(10) . . ?
C31 Zr2 C15 150.60(11) . . ?
C34 Zr2 C15 103.18(10) . . ?
C33 Zr2 C15 99.47(10) . . ?
C30 Zr2 C15 166.15(10) . . ?
C17 Zr2 C15 56.54(10) . . ?
C19 Zr2 C15 90.62(10) . . ?
C18 Zr2 C21 58.54(10) . . ?
C22 Zr2 C21 35.02(10) . . ?
C31 Zr2 C21 143.66(10) . . ?
C34 Zr2 C21 110.12(10) . . ?
C33 Zr2 C21 141.30(10) . . ?
C30 Zr2 C21 114.57(10) . . ?
C17 Zr2 C21 90.53(10) . . ?
C19 Zr2 C21 56.11(10) . . ?
C15 Zr2 C21 63.92(10) . . ?
C18 Zr2 C32 127.65(10) . . ?
C22 Zr2 C32 149.98(10) . . ?
C31 Zr2 C32 35.13(10) . . ?
C34 Zr2 C32 64.20(10) . . ?
C33 Zr2 C32 34.75(10) . . ?
C30 Zr2 C32 61.15(10) . . ?
C17 Zr2 C32 95.63(10) . . ?
C19 Zr2 C32 127.83(10) . . ?
C15 Zr2 C32 118.98(10) . . ?
C21 Zr2 C32 173.76(9) . . ?
C18 Zr2 C29 153.83(10) . . ?
C22 Zr2 C29 133.60(10) . . ?
C31 Zr2 C29 64.43(10) . . ?
C34 Zr2 C29 35.04(10) . . ?
C33 Zr2 C29 61.67(10) . . ?
C30 Zr2 C29 34.48(9) . . ?
C17 Zr2 C29 167.18(10) . . ?
C19 Zr2 C29 120.76(10) . . ?
C15 Zr2 C29 131.72(10) . . ?
C21 Zr2 C29 102.02(9) . . ?
C32 Zr2 C29 71.87(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 1.6(4) . . . . ?
C9 C1 C2 C3 -179.5(3) . . . . ?
Zr1 C1 C2 C3 -57.0(2) . . . . ?
C8 C1 C2 C10 -178.2(3) . . . . ?
C9 C1 C2 C10 0.7(5) . . . . ?
Zr1 C1 C2 C10 123.2(3) . . . . ?
C8 C1 C2 Zr1 58.6(2) . . . . ?
C9 C1 C2 Zr1 -122.5(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C10 C2 C3 C4 178.5(3) . . . . ?
Zr1 C2 C3 C4 -58.10(19) . . . . ?
C1 C2 C3 C11 -172.8(3) . . . . ?
C10 C2 C3 C11 7.0(5) . . . . ?
Zr1 C2 C3 C11 130.4(3) . . . . ?
C1 C2 C3 Zr1 56.8(2) . . . . ?
C10 C2 C3 Zr1 -123.4(3) . . . . ?
C2 C3 C4 C5 135.7(3) . . . . ?
C11 C3 C4 C5 -52.8(5) . . . . ?
Zr1 C3 C4 C5 68.2(3) . . . . ?
C2 C3 C4 C8 0.5(3) . . . . ?
C11 C3 C4 C8 171.9(3) . . . . ?
Zr1 C3 C4 C8 -67.07(19) . . . . ?
C2 C3 C4 Zr1 67.5(2) . . . . ?
C11 C3 C4 Zr1 -121.0(3) . . . . ?
C3 C4 C5 C6 -135.8(3) . . . . ?
C8 C4 C5 C6 -0.8(3) . . . . ?
Zr1 C4 C5 C6 -67.3(2) . . . . ?
C3 C4 C5 C12 44.9(5) . . . . ?
C8 C4 C5 C12 179.9(3) . . . . ?
Zr1 C4 C5 C12 113.4(3) . . . . ?
C3 C4 C5 Zr1 -68.5(3) . . . . ?
C8 C4 C5 Zr1 66.5(2) . . . . ?
C4 C5 C6 C7 2.1(3) . . . . ?
C12 C5 C6 C7 -178.5(3) . . . . ?
Zr1 C5 C6 C7 -56.6(2) . . . . ?
C4 C5 C6 C13 -178.4(3) . . . . ?
C12 C5 C6 C13 0.9(5) . . . . ?
Zr1 C5 C6 C13 122.9(3) . . . . ?
C4 C5 C6 Zr1 58.73(19) . . . . ?
C12 C5 C6 Zr1 -121.9(3) . . . . ?
C5 C6 C7 C8 -2.6(4) . . . . ?
C13 C6 C7 C8 177.9(3) . . . . ?
Zr1 C6 C7 C8 -59.7(2) . . . . ?
C5 C6 C7 C14 -176.9(3) . . . . ?
C13 C6 C7 C14 3.6(5) . . . . ?
Zr1 C6 C7 C14 126.1(3) . . . . ?
C5 C6 C7 Zr1 57.0(2) . . . . ?
C13 C6 C7 Zr1 -122.5(3) . . . . ?
C2 C1 C8 C7 -134.0(3) . . . . ?
C9 C1 C8 C7 47.1(5) . . . . ?
Zr1 C1 C8 C7 -66.2(3) . . . . ?
C2 C1 C8 C4 -1.3(3) . . . . ?
C9 C1 C8 C4 179.9(3) . . . . ?
Zr1 C1 C8 C4 66.57(18) . . . . ?
C2 C1 C8 Zr1 -67.9(2) . . . . ?
C9 C1 C8 Zr1 113.3(3) . . . . ?
C6 C7 C8 C1 134.9(3) . . . . ?
C14 C7 C8 C1 -50.8(5) . . . . ?
Zr1 C7 C8 C1 66.8(3) . . . . ?
C6 C7 C8 C4 2.1(3) . . . . ?
C14 C7 C8 C4 176.3(3) . . . . ?
Zr1 C7 C8 C4 -66.10(19) . . . . ?
C6 C7 C8 Zr1 68.2(2) . . . . ?
C14 C7 C8 Zr1 -117.6(3) . . . . ?
C5 C4 C8 C1 -145.3(3) . . . . ?
C3 C4 C8 C1 0.5(3) . . . . ?
Zr1 C4 C8 C1 -73.0(2) . . . . ?
C5 C4 C8 C7 -0.8(3) . . . . ?
C3 C4 C8 C7 145.0(3) . . . . ?
Zr1 C4 C8 C7 71.5(2) . . . . ?
C5 C4 C8 Zr1 -72.3(2) . . . . ?
C3 C4 C8 Zr1 73.5(2) . . . . ?
C22 C15 C16 C17 2.4(3) . . . . ?
C23 C15 C16 C17 180.0(3) . . . . ?
Zr2 C15 C16 C17 -56.3(2) . . . . ?
C22 C15 C16 C24 -177.7(3) . . . . ?
C23 C15 C16 C24 -0.1(5) . . . . ?
Zr2 C15 C16 C24 123.6(3) . . . . ?
C22 C15 C16 Zr2 58.72(18) . . . . ?
C23 C15 C16 Zr2 -123.7(3) . . . . ?
C15 C16 C17 C18 -2.8(3) . . . . ?
C24 C16 C17 C18 177.2(3) . . . . ?
Zr2 C16 C17 C18 -59.81(19) . . . . ?
C15 C16 C17 C25 -175.7(3) . . . . ?
C24 C16 C17 C25 4.3(5) . . . . ?
Zr2 C16 C17 C25 127.3(3) . . . . ?
C15 C16 C17 Zr2 57.0(2) . . . . ?
C24 C16 C17 Zr2 -123.0(3) . . . . ?
C16 C17 C18 C19 135.0(3) . . . . ?
C25 C17 C18 C19 -52.4(5) . . . . ?
Zr2 C17 C18 C19 66.4(3) . . . . ?
C16 C17 C18 C22 2.1(3) . . . . ?
C25 C17 C18 C22 174.8(3) . . . . ?
Zr2 C17 C18 C22 -66.42(18) . . . . ?
C16 C17 C18 Zr2 68.6(2) . . . . ?
C25 C17 C18 Zr2 -118.8(3) . . . . ?
C17 C18 C19 C20 -135.2(3) . . . . ?
C22 C18 C19 C20 -2.8(3) . . . . ?
Zr2 C18 C19 C20 -69.2(2) . . . . ?
C17 C18 C19 C26 47.1(5) . . . . ?
C22 C18 C19 C26 179.5(3) . . . . ?
Zr2 C18 C19 C26 113.1(3) . . . . ?
C17 C18 C19 Zr2 -66.0(3) . . . . ?
C22 C18 C19 Zr2 66.41(19) . . . . ?
C18 C19 C20 C21 3.2(3) . . . . ?
C26 C19 C20 C21 -179.0(3) . . . . ?
Zr2 C19 C20 C21 -56.4(2) . . . . ?
C18 C19 C20 C27 -179.0(3) . . . . ?
C26 C19 C20 C27 -1.3(5) . . . . ?
Zr2 C19 C20 C27 121.3(3) . . . . ?
C18 C19 C20 Zr2 59.67(19) . . . . ?
C26 C19 C20 Zr2 -122.6(3) . . . . ?
C19 C20 C21 C22 -2.4(3) . . . . ?
C27 C20 C21 C22 179.9(3) . . . . ?
Zr2 C20 C21 C22 -58.28(19) . . . . ?
C19 C20 C21 C28 -175.2(3) . . . . ?
C27 C20 C21 C28 7.2(5) . . . . ?
Zr2 C20 C21 C28 129.0(3) . . . . ?
C19 C20 C21 Zr2 55.9(2) . . . . ?
C27 C20 C21 Zr2 -121.8(3) . . . . ?
C16 C15 C22 C21 -135.5(3) . . . . ?
C23 C15 C22 C21 46.9(5) . . . . ?
Zr2 C15 C22 C21 -68.2(3) . . . . ?
C16 C15 C22 C18 -1.0(3) . . . . ?
C23 C15 C22 C18 -178.5(3) . . . . ?
Zr2 C15 C22 C18 66.33(19) . . . . ?
C16 C15 C22 Zr2 -67.3(2) . . . . ?
C23 C15 C22 Zr2 115.2(3) . . . . ?
C20 C21 C22 C15 135.6(3) . . . . ?
C28 C21 C22 C15 -51.6(5) . . . . ?
Zr2 C21 C22 C15 68.0(3) . . . . ?
C20 C21 C22 C18 0.6(3) . . . . ?
C28 C21 C22 C18 173.5(3) . . . . ?
Zr2 C21 C22 C18 -66.96(19) . . . . ?
C20 C21 C22 Zr2 67.6(2) . . . . ?
C28 C21 C22 Zr2 -119.6(3) . . . . ?
C19 C18 C22 C15 -144.5(2) . . . . ?
C17 C18 C22 C15 -0.7(3) . . . . ?
Zr2 C18 C22 C15 -72.3(2) . . . . ?
C19 C18 C22 C21 1.3(3) . . . . ?
C17 C18 C22 C21 145.1(2) . . . . ?
Zr2 C18 C22 C21 73.5(2) . . . . ?
C19 C18 C22 Zr2 -72.2(2) . . . . ?
C17 C18 C22 Zr2 71.60(19) . . . . ?
C34 C29 C30 C31 -9.9(4) . . . . ?
C35 C29 C30 C31 -166.0(3) . . . . ?
Zr1 C29 C30 C31 58.5(3) . . . . ?
Zr2 C29 C30 C31 -54.3(3) . . . . ?
C34 C29 C30 Zr2 44.4(2) . . . . ?
C35 C29 C30 Zr2 -111.8(3) . . . . ?
Zr1 C29 C30 Zr2 112.75(9) . . . . ?
C34 C29 C30 Zr1 -68.4(2) . . . . ?
C35 C29 C30 Zr1 135.5(3) . . . . ?
Zr2 C29 C30 Zr1 -112.75(9) . . . . ?
C29 C30 C31 C32 -10.9(4) . . . . ?
Zr2 C30 C31 C32 -69.0(2) . . . . ?
Zr1 C30 C31 C32 43.5(2) . . . . ?
C29 C30 C31 C36 -166.9(3) . . . . ?
Zr2 C30 C31 C36 135.0(3) . . . . ?
Zr1 C30 C31 C36 -112.5(3) . . . . ?
C29 C30 C31 Zr2 58.1(3) . . . . ?
Zr1 C30 C31 Zr2 112.49(9) . . . . ?
C29 C30 C31 Zr1 -54.4(3) . . . . ?
Zr2 C30 C31 Zr1 -112.49(9) . . . . ?
C30 C31 C32 C33 21.3(4) . . . . ?
C36 C31 C32 C33 177.0(3) . . . . ?
Zr2 C31 C32 C33 -45.2(2) . . . . ?
Zr1 C31 C32 C33 66.0(2) . . . . ?
C30 C31 C32 Zr1 -44.7(2) . . . . ?
C36 C31 C32 Zr1 111.0(3) . . . . ?
Zr2 C31 C32 Zr1 -111.13(9) . . . . ?
C30 C31 C32 Zr2 66.4(2) . . . . ?
C36 C31 C32 Zr2 -137.9(3) . . . . ?
Zr1 C31 C32 Zr2 111.13(9) . . . . ?
C31 C32 C33 C34 -11.6(4) . . . . ?
Zr1 C32 C33 C34 58.4(3) . . . . ?
Zr2 C32 C33 C34 -56.0(3) . . . . ?
C31 C32 C33 Zr2 44.4(2) . . . . ?
Zr1 C32 C33 Zr2 114.48(9) . . . . ?
C31 C32 C33 Zr1 -70.1(2) . . . . ?
Zr2 C32 C33 Zr1 -114.48(9) . . . . ?
C32 C33 C34 C29 -9.8(4) . . . . ?
Zr2 C33 C34 C29 -69.3(2) . . . . ?
Zr1 C33 C34 C29 45.7(2) . . . . ?
C32 C33 C34 Zr2 59.5(3) . . . . ?
Zr1 C33 C34 Zr2 115.00(9) . . . . ?
C32 C33 C34 Zr1 -55.5(3) . . . . ?
Zr2 C33 C34 Zr1 -115.00(9) . . . . ?
C30 C29 C34 C33 19.9(4) . . . . ?
C35 C29 C34 C33 176.0(3) . . . . ?
Zr1 C29 C34 C33 -46.6(2) . . . . ?
Zr2 C29 C34 C33 65.6(2) . . . . ?
C30 C29 C34 Zr2 -45.7(2) . . . . ?
C35 C29 C34 Zr2 110.4(3) . . . . ?
Zr1 C29 C34 Zr2 -112.14(9) . . . . ?
C30 C29 C34 Zr1 66.4(2) . . . . ?
C35 C29 C34 Zr1 -137.5(3) . . . . ?
Zr2 C29 C34 Zr1 112.14(9) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.084


#===END




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1573278'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 Zr2'
_chemical_formula_sum            'C35 H44 Zr2'
_chemical_formula_weight         647.14
_chemical_melting_point          ?
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P b n b'
_space_group_name_Hall           '-P 2bc 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.1736(5)
_cell_length_b                   14.3455(6)
_cell_length_c                   15.6258(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2953.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3741

_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing, 1995)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_preparation       'as described'
_exptl_crystal_recrystallization_method 
;
toluene solution at ambient temperature
;
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6359
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         5.189
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1932
_reflns_number_total             3379
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'COLLECT (Nonius)'
_computing_data_collection       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    SUPERFLIP
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+4.8474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          
;
The bridging toluene ligand lies on a crystallographic inversion centre. 
Therefore the occupancy of the atoms (C15, C16, C17, C18, C19, C20, C21) 
at this site were set to 0.5 

Restrain instructions (SIMU, DELU, RIGU) were applied to the atoms 
(C15, C16, C17, C18, C19, C20, C21) of this ligand
to give the thermal parameters more chemically reasonable values. 

Restrain instructions (ISOR) were applied to the 6-membered ring 
(C15, C16, C17, C18, C19, C20) of this ligand to prevent these atoms going NPD 
and give the thermal parameters more chemically reasonable values. 
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C21, C19, C20, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim C19 \\sim C20 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C21, C20, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C20(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.8572(4) 0.2417(4) 0.0056(3) 0.0402(12) Uani 1 1 d . . . . .
C2 C 0.8318(4) 0.3375(4) 0.0054(3) 0.0436(13) Uani 1 1 d . . . . .
C3 C 0.9038(4) 0.3904(4) 0.0535(4) 0.0423(13) Uani 1 1 d . . . . .
C4 C 0.9831(4) 0.3271(4) 0.0796(3) 0.0413(13) Uani 1 1 d . . . . .
C5 C 1.0376(4) 0.3178(4) 0.1602(4) 0.0470(13) Uani 1 1 d . . . . .
C6 C 1.0406(4) 0.2208(4) 0.1781(4) 0.0483(14) Uani 1 1 d . . . . .
C7 C 0.9870(4) 0.1684(4) 0.1162(4) 0.0414(13) Uani 1 1 d . . . . .
C8 C 0.9534(4) 0.2338(4) 0.0519(3) 0.0411(13) Uani 1 1 d . . . . .
C9 C 0.8013(5) 0.1669(5) -0.0385(4) 0.0553(15) Uani 1 1 d . . . . .
H9A H 0.7293 0.1835 -0.0421 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.8088 0.1086 -0.0065 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.8288 0.1588 -0.0964 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.7423(5) 0.3794(5) -0.0383(4) 0.0615(17) Uani 1 1 d . . . . .
H10A H 0.7649 0.4133 -0.0893 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.7081 0.4225 0.0008 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.6952 0.3299 -0.0552 0.092 Uiso 1 1 calc GR . . . .
C11 C 0.8975(5) 0.4945(4) 0.0680(4) 0.0590(16) Uani 1 1 d . . . . .
H11A H 0.9080 0.5271 0.0136 0.089 Uiso 1 1 calc GR . . . .
H11B H 0.9499 0.5135 0.1089 0.089 Uiso 1 1 calc GR . . . .
H11C H 0.8304 0.5104 0.0909 0.089 Uiso 1 1 calc GR . . . .
C12 C 1.0889(4) 0.3921(4) 0.2096(5) 0.0622(18) Uani 1 1 d . . . . .
H12A H 1.1626 0.3834 0.2062 0.093 Uiso 1 1 calc GR . . . .
H12B H 1.0674 0.3889 0.2696 0.093 Uiso 1 1 calc GR . . . .
H12C H 1.0708 0.4530 0.1859 0.093 Uiso 1 1 calc GR . . . .
C13 C 1.0943(5) 0.1784(5) 0.2527(5) 0.0663(18) Uani 1 1 d . . . . .
H13A H 1.1526 0.1423 0.2324 0.100 Uiso 1 1 calc GR . . . .
H13B H 1.0476 0.1371 0.2836 0.100 Uiso 1 1 calc GR . . . .
H13C H 1.1178 0.2278 0.2912 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.9768(4) 0.0638(4) 0.1139(4) 0.0516(14) Uani 1 1 d . . . . .
H14A H 1.0346 0.0369 0.0831 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.9136 0.0468 0.0847 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.9756 0.0395 0.1726 0.077 Uiso 1 1 calc GR . . . .
Zr1 Zr 0.85295(3) 0.27649(4) 0.16268(3) 0.03449(17) Uani 1 1 d . . . . .
C21 C 0.9070(7) 0.2769(9) 0.3799(7) 0.046(2) Uani 0.5 1 d . U P A -1
H21A H 0.9287 0.2145 0.3976 0.070 Uiso 0.5 1 calc GR . P A -1
H21B H 0.8813 0.3110 0.4297 0.070 Uiso 0.5 1 calc GR . P A -1
H21C H 0.9649 0.3106 0.3554 0.070 Uiso 0.5 1 calc GR . P A -1
C20 C 0.830(3) 0.2692(18) 0.318(2) 0.033(4) Uani 0.5 1 d . U P A -1
C15 C 0.789(2) 0.3706(15) 0.2723(15) 0.024(3) Uani 0.5 1 d . U P A -1
H15 H 0.8218 0.4287 0.2820 0.029 Uiso 0.5 1 calc R . P A -1
C16 C 0.697(2) 0.3601(16) 0.2148(18) 0.034(4) Uani 0.5 1 d . U P A -1
H16 H 0.6566 0.4128 0.2004 0.040 Uiso 0.5 1 calc R . P A -1
C17 C 0.675(3) 0.2838(17) 0.188(2) 0.033(5) Uani 0.5 1 d . U P A -1
H17 H 0.6227 0.2825 0.1459 0.040 Uiso 0.5 1 calc R . P A -1
C18 C 0.722(3) 0.184(2) 0.213(2) 0.032(4) Uani 0.5 1 d . U P A -1
H18 H 0.7081 0.1267 0.1847 0.039 Uiso 0.5 1 calc R . P A -1
C19 C 0.791(3) 0.194(2) 0.288(3) 0.035(4) Uani 0.5 1 d . U P A -1
H19 H 0.8091 0.1377 0.3166 0.042 Uiso 0.5 1 calc R . P A -1


_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(8) . ?
C1 C8 1.464(7) . ?
C1 C9 1.473(8) . ?
C1 Zr1 2.506(5) . ?
C2 C3 1.428(8) . ?
C2 C10 1.489(8) . ?
C2 Zr1 2.624(5) . ?
C3 C4 1.444(7) . ?
C3 C11 1.513(8) . ?
C3 Zr1 2.456(5) . ?
C4 C5 1.456(8) . ?
C4 C8 1.460(8) . ?
C4 Zr1 2.270(5) . ?
C5 C6 1.421(8) . ?
C5 C12 1.479(8) . ?
C5 Zr1 2.504(5) . ?
C6 C7 1.414(8) . ?
C6 C13 1.493(8) . ?
C6 Zr1 2.609(5) . ?
C7 C8 1.445(8) . ?
C7 C14 1.507(7) . ?
C7 Zr1 2.460(5) . ?
C8 Zr1 2.264(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Zr1 C20 2.45(3) . ?
Zr1 C15 2.34(2) . ?
Zr1 C16 2.52(3) . ?
Zr1 C17 2.38(4) . ?
Zr1 C18 2.31(4) . ?
Zr1 C19 2.43(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.41(3) . ?
C20 C15 1.70(3) . ?
C20 C19 1.28(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.522(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.21(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.62(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.483(13) . ?
C19 H19 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 106.3(5) . . ?
C2 C1 C9 126.1(5) . . ?
C2 C1 Zr1 78.7(3) . . ?
C8 C1 C9 127.4(5) . . ?
C8 C1 Zr1 63.3(3) . . ?
C9 C1 Zr1 126.3(4) . . ?
C1 C2 C3 111.0(5) . . ?
C1 C2 C10 125.4(5) . . ?
C1 C2 Zr1 69.4(3) . . ?
C3 C2 C10 123.6(5) . . ?
C3 C2 Zr1 67.3(3) . . ?
C10 C2 Zr1 130.4(4) . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 C11 124.5(5) . . ?
C2 C3 Zr1 80.3(3) . . ?
C4 C3 C11 128.2(5) . . ?
C4 C3 Zr1 65.3(3) . . ?
C11 C3 Zr1 122.5(4) . . ?
C3 C4 C5 131.2(5) . . ?
C3 C4 C8 107.4(5) . . ?
C3 C4 Zr1 79.4(3) . . ?
C5 C4 C8 107.7(5) . . ?
C5 C4 Zr1 81.2(3) . . ?
C8 C4 Zr1 71.0(3) . . ?
C4 C5 C12 127.7(6) . . ?
C4 C5 Zr1 63.7(3) . . ?
C6 C5 C4 105.9(5) . . ?
C6 C5 C12 126.2(6) . . ?
C6 C5 Zr1 78.0(3) . . ?
C12 C5 Zr1 127.4(4) . . ?
C5 C6 C13 124.5(6) . . ?
C5 C6 Zr1 69.8(3) . . ?
C7 C6 C5 111.9(5) . . ?
C7 C6 C13 123.6(6) . . ?
C7 C6 Zr1 68.1(3) . . ?
C13 C6 Zr1 130.2(4) . . ?
C6 C7 C8 106.5(5) . . ?
C6 C7 C14 126.1(5) . . ?
C6 C7 Zr1 79.7(3) . . ?
C8 C7 C14 127.1(5) . . ?
C8 C7 Zr1 64.9(3) . . ?
C14 C7 Zr1 124.8(3) . . ?
C1 C8 Zr1 81.4(3) . . ?
C4 C8 C1 107.9(5) . . ?
C4 C8 Zr1 71.5(3) . . ?
C7 C8 C1 131.3(5) . . ?
C7 C8 C4 107.9(5) . . ?
C7 C8 Zr1 79.8(3) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 Zr1 C16 115.5(6) . . ?
C3 Zr1 C1 56.32(18) . . ?
C3 Zr1 C5 64.3(2) . . ?
C3 Zr1 C7 91.07(18) . . ?
C3 Zr1 C16 97.5(7) . . ?
C4 Zr1 C1 59.08(19) . . ?
C4 Zr1 C3 35.29(18) . . ?
C4 Zr1 C5 35.09(19) . . ?
C4 Zr1 C7 59.36(19) . . ?
C4 Zr1 C20 132.5(9) . . ?
C4 Zr1 C15 120.4(7) . . ?
C4 Zr1 C16 130.6(6) . . ?
C4 Zr1 C17 145.5(8) . . ?
C4 Zr1 C18 160.2(9) . . ?
C4 Zr1 C19 150.5(8) . . ?
C5 Zr1 C1 90.59(19) . . ?
C5 Zr1 C16 133.4(4) . . ?
C7 Zr1 C1 64.48(18) . . ?
C7 Zr1 C5 56.46(18) . . ?
C7 Zr1 C16 169.3(5) . . ?
C8 Zr1 C1 35.30(18) . . ?
C8 Zr1 C3 59.28(19) . . ?
C8 Zr1 C4 37.56(19) . . ?
C8 Zr1 C5 58.95(19) . . ?
C8 Zr1 C7 35.30(19) . . ?
C8 Zr1 C20 145.1(7) . . ?
C8 Zr1 C15 158.0(7) . . ?
C8 Zr1 C16 148.7(7) . . ?
C8 Zr1 C17 135.6(8) . . ?
C8 Zr1 C18 122.7(9) . . ?
C8 Zr1 C19 132.8(9) . . ?
C20 Zr1 C1 164.9(7) . . ?
C20 Zr1 C3 138.7(7) . . ?
C20 Zr1 C5 98.5(9) . . ?
C20 Zr1 C7 110.9(7) . . ?
C20 Zr1 C16 66.2(10) . . ?
C15 Zr1 C1 147.3(4) . . ?
C15 Zr1 C3 102.9(6) . . ?
C15 Zr1 C5 102.9(7) . . ?
C15 Zr1 C7 147.0(5) . . ?
C15 Zr1 C20 41.6(8) . . ?
C15 Zr1 C16 36.3(5) . . ?
C15 Zr1 C17 60.0(9) . . ?
C15 Zr1 C19 64.7(10) . . ?
C17 Zr1 C1 101.1(8) . . ?
C17 Zr1 C3 110.7(8) . . ?
C17 Zr1 C5 161.7(6) . . ?
C17 Zr1 C7 141.6(6) . . ?
C17 Zr1 C20 73.4(12) . . ?
C17 Zr1 C16 28.3(7) . . ?
C17 Zr1 C19 63.8(10) . . ?
C18 Zr1 C1 103.7(10) . . ?
C18 Zr1 C3 145.4(7) . . ?
C18 Zr1 C5 149.7(6) . . ?
C18 Zr1 C7 105.8(7) . . ?
C18 Zr1 C20 62.8(10) . . ?
C18 Zr1 C15 79.3(13) . . ?
C18 Zr1 C16 63.6(9) . . ?
C18 Zr1 C17 40.2(9) . . ?
C18 Zr1 C19 36.3(6) . . ?
C19 Zr1 C1 134.4(7) . . ?
C19 Zr1 C3 167.5(8) . . ?
C19 Zr1 C5 117.0(7) . . ?
C19 Zr1 C7 99.8(9) . . ?
C19 Zr1 C20 30.6(10) . . ?
C19 Zr1 C16 72.4(12) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C21 C20 Zr1 126(2) . . ?
C21 C20 C15 116(2) . . ?
C15 C20 Zr1 65.7(16) . . ?
C19 C20 Zr1 74(2) . . ?
C19 C20 C21 127(3) . . ?
C19 C20 C15 116(3) . . ?
Zr1 C15 H15 117.5 . . ?
C20 C15 Zr1 72.6(17) . . ?
C20 C15 H15 122.9 . . ?
C16 C15 Zr1 78.3(14) . . ?
C16 C15 C20 114(3) . . ?
C16 C15 H15 122.9 . . ?
Zr1 C16 H16 139.2 . . ?
C15 C16 Zr1 65.4(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 Zr1 70(3) . . ?
C17 C16 C15 119(4) . . ?
C17 C16 H16 120.4 . . ?
Zr1 C17 H17 126.7 . . ?
C16 C17 Zr1 82(3) . . ?
C16 C17 H17 115.6 . . ?
C16 C17 C18 129(3) . . ?
C18 C17 Zr1 68(2) . . ?
C18 C17 H17 115.6 . . ?
Zr1 C18 H18 118.7 . . ?
C17 C18 Zr1 72(2) . . ?
C17 C18 H18 125.0 . . ?
C19 C18 Zr1 76.0(18) . . ?
C19 C18 C17 110(3) . . ?
C19 C18 H18 125.0 . . ?
Zr1 C19 H19 135.4 . . ?
C20 C19 Zr1 76(2) . . ?
C20 C19 C18 128(4) . . ?
C20 C19 H19 116.2 . . ?
C18 C19 Zr1 67.7(16) . . ?
C18 C19 H19 116.2 . . ?

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
C1 C2 C3 C4 4.9(6) . . . . ?
C1 C2 C3 C11 -178.3(5) . . . . ?
C1 C2 C3 Zr1 -55.4(4) . . . . ?
C2 C1 C8 C4 0.6(5) . . . . ?
C2 C1 C8 C7 136.1(6) . . . . ?
C2 C1 C8 Zr1 67.9(3) . . . . ?
C2 C3 C4 C5 -138.7(6) . . . . ?
C2 C3 C4 C8 -4.3(5) . . . . ?
C2 C3 C4 Zr1 -70.3(4) . . . . ?
C3 C4 C5 C6 135.1(6) . . . . ?
C3 C4 C5 C12 -50.7(8) . . . . ?
C3 C4 C5 Zr1 67.5(5) . . . . ?
C3 C4 C8 C1 2.3(5) . . . . ?
C3 C4 C8 C7 -144.1(4) . . . . ?
C3 C4 C8 Zr1 -71.8(3) . . . . ?
C4 C5 C6 C7 -3.0(6) . . . . ?
C4 C5 C6 C13 176.5(5) . . . . ?
C4 C5 C6 Zr1 -57.8(3) . . . . ?
C5 C4 C8 C1 147.9(4) . . . . ?
C5 C4 C8 C7 1.5(5) . . . . ?
C5 C4 C8 Zr1 73.8(3) . . . . ?
C5 C6 C7 C8 4.0(6) . . . . ?
C5 C6 C7 C14 178.3(5) . . . . ?
C5 C6 C7 Zr1 -55.8(4) . . . . ?
C6 C7 C8 C1 -138.8(6) . . . . ?
C6 C7 C8 C4 -3.3(5) . . . . ?
C6 C7 C8 Zr1 -69.9(4) . . . . ?
C8 C1 C2 C3 -3.4(6) . . . . ?
C8 C1 C2 C10 176.8(5) . . . . ?
C8 C1 C2 Zr1 -57.6(3) . . . . ?
C8 C4 C5 C6 0.8(5) . . . . ?
C8 C4 C5 C12 175.1(5) . . . . ?
C8 C4 C5 Zr1 -66.7(3) . . . . ?
C9 C1 C2 C3 -178.9(5) . . . . ?
C9 C1 C2 C10 1.3(8) . . . . ?
C9 C1 C2 Zr1 127.0(5) . . . . ?
C9 C1 C8 C4 176.0(5) . . . . ?
C9 C1 C8 C7 -48.5(9) . . . . ?
C9 C1 C8 Zr1 -116.7(5) . . . . ?
C10 C2 C3 C4 -175.3(5) . . . . ?
C10 C2 C3 C11 1.5(8) . . . . ?
C10 C2 C3 Zr1 124.4(5) . . . . ?
C11 C3 C4 C5 44.7(9) . . . . ?
C11 C3 C4 C8 179.1(5) . . . . ?
C11 C3 C4 Zr1 113.0(5) . . . . ?
C12 C5 C6 C7 -177.4(5) . . . . ?
C12 C5 C6 C13 2.2(9) . . . . ?
C12 C5 C6 Zr1 127.8(6) . . . . ?
C13 C6 C7 C8 -175.6(5) . . . . ?
C13 C6 C7 C14 -1.2(8) . . . . ?
C13 C6 C7 Zr1 124.6(5) . . . . ?
C14 C7 C8 C1 47.0(8) . . . . ?
C14 C7 C8 C4 -177.6(5) . . . . ?
C14 C7 C8 Zr1 115.9(5) . . . . ?
Zr1 C1 C2 C3 54.2(4) . . . . ?
Zr1 C1 C2 C10 -125.6(5) . . . . ?
Zr1 C1 C8 C4 -67.3(3) . . . . ?
Zr1 C1 C8 C7 68.2(5) . . . . ?
Zr1 C2 C3 C4 60.2(3) . . . . ?
Zr1 C2 C3 C11 -123.0(5) . . . . ?
Zr1 C3 C4 C5 -68.3(5) . . . . ?
Zr1 C3 C4 C8 66.0(3) . . . . ?
Zr1 C4 C5 C6 67.5(4) . . . . ?
Zr1 C4 C5 C12 -118.2(5) . . . . ?
Zr1 C4 C8 C1 74.1(3) . . . . ?
Zr1 C4 C8 C7 -72.2(3) . . . . ?
Zr1 C5 C6 C7 54.8(4) . . . . ?
Zr1 C5 C6 C13 -125.6(5) . . . . ?
Zr1 C6 C7 C8 59.8(3) . . . . ?
Zr1 C6 C7 C14 -125.8(5) . . . . ?
Zr1 C7 C8 C1 -68.9(5) . . . . ?
Zr1 C7 C8 C4 66.6(3) . . . . ?
Zr1 C20 C15 C16 68.1(10) . . . . ?
Zr1 C20 C19 C18 -46(2) . . . . ?
Zr1 C15 C16 C17 46(3) . . . . ?
Zr1 C16 C17 C18 53(5) . . . . ?
Zr1 C17 C18 C19 67.1(14) . . . . ?
Zr1 C18 C19 C20 49(3) . . . . ?
C21 C20 C15 Zr1 120(3) . . . . ?
C21 C20 C15 C16 -172(2) . . . . ?
C21 C20 C19 Zr1 -123(4) . . . . ?
C21 C20 C19 C18 -169(2) . . . . ?
C20 C15 C16 Zr1 -64.7(17) . . . . ?
C20 C15 C16 C17 -18.8(19) . . . . ?
C15 C20 C19 Zr1 52(3) . . . . ?
C15 C20 C19 C18 5(5) . . . . ?
C15 C16 C17 Zr1 -44(2) . . . . ?
C15 C16 C17 C18 9(7) . . . . ?
C16 C17 C18 Zr1 -59(5) . . . . ?
C16 C17 C18 C19 8(6) . . . . ?
C17 C18 C19 Zr1 -65(2) . . . . ?
C17 C18 C19 C20 -15.6(17) . . . . ?
C19 C20 C15 Zr1 -56(4) . . . . ?
C19 C20 C15 C16 12(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id SK-II-08
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
