# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_erk8843
_database_code_depnum_ccdc_archive 'CCDC 1832832'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H44 O Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         511.87

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6735(4)
_cell_length_b                   32.9368(15)
_cell_length_c                   9.8794(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.658(2)
_cell_angle_gamma                90
_cell_volume                     2640.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      2.6831
_cell_measurement_theta_max      66.7485
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            41299
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_theta_min         4.97
_diffrn_reflns_theta_max         66.79
_diffrn_reflns_theta_full        66.79
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_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_number_total             4675
_reflns_number_gt                4569
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0703
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.157
_refine_ls_number_reflns         4675
_refine_ls_number_parameters     399
_refine_ls_number_restraints     261
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+3.6721P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.29598(18) 0.36110(5) 0.44694(16) 0.0214(3) Uani d . . . 1.0 . .
Zr Zr1 0.26779(2) 0.39298(2) 0.26880(2) 0.01511(7) Uani d . . D 1.0 . .
C C1 0.2305(7) 0.46917(18) 0.2904(7) 0.0222(14) Uani d U P D 0.606(4) A 1
C C2 0.2936(7) 0.45330(13) 0.4353(6) 0.0236(10) Uani d U P D 0.606(4) A 1
C C3 0.4566(7) 0.43949(13) 0.4608(5) 0.0178(9) Uani d U P D 0.606(4) A 1
C C4 0.4925(5) 0.44514(13) 0.3343(7) 0.0155(10) Uani d U P D 0.606(4) A 1
C C5 0.3539(8) 0.4644(2) 0.2294(7) 0.0187(15) Uani d U P D 0.606(4) A 1
C C6 0.0747(6) 0.49320(14) 0.2202(7) 0.0460(14) Uani d U P D 0.606(4) A 1
H H6A 0.1023 0.522 0.2171 0.069 Uiso calc U P R 0.606(4) A 1
H H6B 0.0023 0.49 0.2764 0.069 Uiso calc U P R 0.606(4) A 1
H H6C 0.0184 0.4832 0.1215 0.069 Uiso calc U P R 0.606(4) A 1
C C7 0.2083(7) 0.45321(14) 0.5429(6) 0.0464(14) Uani d U P D 0.606(4) A 1
H H7A 0.219 0.4263 0.5879 0.07 Uiso calc U P R 0.606(4) A 1
H H7B 0.0913 0.4596 0.4937 0.07 Uiso calc U P R 0.606(4) A 1
H H7C 0.2585 0.4737 0.6174 0.07 Uiso calc U P R 0.606(4) A 1
C C8 0.5705(6) 0.42546(13) 0.6063(5) 0.0393(12) Uani d U P D 0.606(4) A 1
H H8A 0.6718 0.4147 0.5974 0.059 Uiso calc U P R 0.606(4) A 1
H H8B 0.5165 0.4041 0.6426 0.059 Uiso calc U P R 0.606(4) A 1
H H8C 0.5975 0.4484 0.6739 0.059 Uiso calc U P R 0.606(4) A 1
C C9 0.6582(5) 0.43953(13) 0.3210(5) 0.0335(11) Uani d U P D 0.606(4) A 1
H H9A 0.7278 0.4631 0.3623 0.05 Uiso calc U P R 0.606(4) A 1
H H9B 0.6449 0.4368 0.2187 0.05 Uiso calc U P R 0.606(4) A 1
H H9C 0.7103 0.415 0.3732 0.05 Uiso calc U P R 0.606(4) A 1
C C10 0.3449(6) 0.48229(13) 0.0881(5) 0.0357(11) Uani d U P D 0.606(4) A 1
H H10A 0.2477 0.4717 0.0109 0.054 Uiso calc U P R 0.606(4) A 1
H H10B 0.4443 0.475 0.068 0.054 Uiso calc U P R 0.606(4) A 1
H H10C 0.3369 0.5119 0.0924 0.054 Uiso calc U P R 0.606(4) A 1
C C1A 0.2593(11) 0.4698(3) 0.3416(9) 0.014(2) Uani d U P D 0.394(4) A 2
C C2A 0.3840(12) 0.4516(2) 0.4561(7) 0.0212(16) Uani d U P D 0.394(4) A 2
C C3A 0.5118(9) 0.4416(2) 0.4062(10) 0.0211(17) Uani d U P D 0.394(4) A 2
C C4A 0.4696(9) 0.4536(2) 0.2615(9) 0.0202(15) Uani d U P D 0.394(4) A 2
C C5A 0.3092(12) 0.4697(3) 0.2182(10) 0.018(2) Uani d U P D 0.394(4) A 2
C C6A 0.1076(8) 0.49346(18) 0.3375(9) 0.0308(16) Uani d U P D 0.394(4) A 2
H H6A1 0.0725 0.4845 0.4166 0.046 Uiso calc U P R 0.394(4) A 2
H H6A2 0.0186 0.4887 0.2448 0.046 Uiso calc U P R 0.394(4) A 2
H H6A3 0.1338 0.5225 0.3483 0.046 Uiso calc U P R 0.394(4) A 2
C C7A 0.3846(12) 0.4469(2) 0.6060(7) 0.049(2) Uani d U P D 0.394(4) A 2
H H7A1 0.4339 0.4711 0.6628 0.074 Uiso calc U P R 0.394(4) A 2
H H7A2 0.4491 0.4229 0.6507 0.074 Uiso calc U P R 0.394(4) A 2
H H7A3 0.2713 0.4437 0.6033 0.074 Uiso calc U P R 0.394(4) A 2
C C8A 0.6858(9) 0.4275(2) 0.4968(10) 0.058(3) Uani d U P D 0.394(4) A 2
H H8A1 0.7214 0.4065 0.4439 0.088 Uiso calc U P R 0.394(4) A 2
H H8A2 0.6858 0.4164 0.5888 0.088 Uiso calc U P R 0.394(4) A 2
H H8A3 0.7616 0.4506 0.5157 0.088 Uiso calc U P R 0.394(4) A 2
C C9A 0.5892(9) 0.4574(2) 0.1797(10) 0.047(2) Uani d U P D 0.394(4) A 2
H H9A1 0.6639 0.4803 0.2189 0.07 Uiso calc U P R 0.394(4) A 2
H H9A2 0.527 0.4621 0.0769 0.07 Uiso calc U P R 0.394(4) A 2
H H9A3 0.6533 0.4324 0.191 0.07 Uiso calc U P R 0.394(4) A 2
C C10A 0.2262(10) 0.4914(2) 0.0757(7) 0.0314(16) Uani d U P D 0.394(4) A 2
H H10D 0.2403 0.5208 0.0905 0.047 Uiso calc U P R 0.394(4) A 2
H H10E 0.1085 0.4848 0.0387 0.047 Uiso calc U P R 0.394(4) A 2
H H10F 0.2762 0.4826 0.0058 0.047 Uiso calc U P R 0.394(4) A 2
C C11 0.1366(3) 0.33438(7) 0.0923(2) 0.0206(5) Uani d . . . 1.0 . .
C C12 0.1550(3) 0.36698(7) 0.0053(2) 0.0228(5) Uani d . . . 1.0 . .
C C13 0.3250(3) 0.37319(7) 0.0372(2) 0.0225(5) Uani d . . . 1.0 . .
C C14 0.4122(3) 0.34575(7) 0.1486(2) 0.0189(4) Uani d . . . 1.0 . .
C C15 0.2946(3) 0.32126(6) 0.1802(2) 0.0170(4) Uani d . . . 1.0 . .
C C16 -0.0202(3) 0.31243(9) 0.0816(4) 0.0460(8) Uani d . . . 1.0 . .
H H16A -0.0228 0.2859 0.036 0.069 Uiso calc U . R 1.0 . .
H H16B -0.1155 0.3285 0.0232 0.069 Uiso calc U . R 1.0 . .
H H16C -0.024 0.3086 0.1788 0.069 Uiso calc U . R 1.0 . .
C C17 0.0182(4) 0.38719(9) -0.1143(3) 0.0444(7) Uani d . . . 1.0 . .
H H17A 0.0469 0.4157 -0.122 0.067 Uiso calc U . R 1.0 . .
H H17B -0.0838 0.3858 -0.0931 0.067 Uiso calc U . R 1.0 . .
H H17C 0.0024 0.3733 -0.2059 0.067 Uiso calc U . R 1.0 . .
C C18 0.3973(5) 0.39617(9) -0.0580(4) 0.0515(9) Uani d . . . 1.0 . .
H H18A 0.4009 0.3785 -0.1366 0.077 Uiso calc U . R 1.0 . .
H H18B 0.5092 0.405 -0.0006 0.077 Uiso calc U . R 1.0 . .
H H18C 0.3289 0.42 -0.0988 0.077 Uiso calc U . R 1.0 . .
C C19 0.5948(3) 0.33771(9) 0.2000(3) 0.0343(6) Uani d . . . 1.0 . .
H H19A 0.6342 0.3305 0.3029 0.051 Uiso calc U . R 1.0 . .
H H19B 0.6521 0.3621 0.1862 0.051 Uiso calc U . R 1.0 . .
H H19C 0.6168 0.3152 0.1444 0.051 Uiso calc U . R 1.0 . .
C C20 0.3308(4) 0.28501(7) 0.2784(3) 0.0318(6) Uani d . . . 1.0 . .
H H20A 0.2581 0.2853 0.3351 0.048 Uiso calc U . R 1.0 . .
H H20B 0.4459 0.286 0.3439 0.048 Uiso calc U . R 1.0 . .
H H20C 0.312 0.2601 0.2204 0.048 Uiso calc U . R 1.0 . .
C C21 0.3118(3) 0.33697(7) 0.5612(2) 0.0195(5) Uani d . . . 1.0 . .
C C22 0.1713(3) 0.32920(7) 0.5977(2) 0.0238(5) Uani d . . . 1.0 . .
C C23 0.1855(3) 0.30396(8) 0.7138(2) 0.0259(5) Uani d . . . 1.0 . .
H H23 0.0905 0.2988 0.7378 0.031 Uiso calc U . R 1.0 . .
C C24 0.3340(3) 0.28591(7) 0.7963(2) 0.0233(5) Uani d . . . 1.0 . .
C C25 0.4713(3) 0.29449(7) 0.7600(2) 0.0222(5) Uani d . . . 1.0 . .
H H25 0.5744 0.283 0.8165 0.027 Uiso calc U . R 1.0 . .
C C26 0.4634(3) 0.31945(7) 0.6435(2) 0.0209(5) Uani d . . . 1.0 . .
C C27 0.0095(3) 0.34827(10) 0.5102(3) 0.0350(6) Uani d . . . 1.0 . .
H H27A -0.0756 0.3395 0.5478 0.053 Uiso calc U . R 1.0 . .
H H27B -0.0213 0.3399 0.4089 0.053 Uiso calc U . R 1.0 . .
H H27C 0.0198 0.3779 0.5167 0.053 Uiso calc U . R 1.0 . .
C C28 0.3451(3) 0.25752(8) 0.9190(3) 0.0308(6) Uani d . . . 1.0 . .
H H28A 0.2596 0.2645 0.9586 0.046 Uiso calc U . R 1.0 . .
H H28B 0.4539 0.2601 0.9949 0.046 Uiso calc U . R 1.0 . .
H H28C 0.3291 0.2295 0.8832 0.046 Uiso calc U . R 1.0 . .
C C29 0.6166(3) 0.32588(8) 0.6072(3) 0.0293(5) Uani d . . . 1.0 . .
H H29A 0.7021 0.3385 0.6898 0.044 Uiso calc U . R 1.0 . .
H H29B 0.5911 0.3437 0.5227 0.044 Uiso calc U . R 1.0 . .
H H29C 0.6562 0.2997 0.5857 0.044 Uiso calc U . R 1.0 . .
C C30 -0.0080(3) 0.40556(8) 0.2069(3) 0.0301(6) Uani d . . . 1.0 . .
H H30A -0.0689 0.3799 0.1848 0.045 Uiso calc U . R 1.0 . .
H H30B -0.0452 0.4232 0.1217 0.045 Uiso calc U . R 1.0 . .
H H30C -0.0281 0.4189 0.2878 0.045 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C21 . 1.348(3) ?
O1 Zr1 . 1.9889(15) ?
Zr1 C30 . 2.288(2) ?
Zr1 C4 . 2.506(4) ?
Zr1 C3 . 2.537(4) ?
Zr1 C2 . 2.539(4) ?
Zr1 C5 . 2.539(6) ?
Zr1 C14 . 2.539(2) ?
Zr1 C1 . 2.549(6) ?
Zr1 C15 . 2.558(2) ?
Zr1 C11 . 2.581(2) ?
Zr1 C12 . 2.583(2) ?
Zr1 C13 . 2.590(2) ?
C1 C5 . 1.410(8) ?
C1 C2 . 1.439(7) ?
C1 C6 . 1.507(7) ?
C2 C3 . 1.421(6) ?
C2 C7 . 1.494(6) ?
C3 C4 . 1.403(6) ?
C3 C8 . 1.501(6) ?
C4 C5 . 1.430(7) ?
C4 C9 . 1.500(5) ?
C5 C10 . 1.492(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C1A C2A . 1.394(9) ?
C1A C5A . 1.430(11) ?
C1A C6A . 1.518(9) ?
C2A C3A . 1.403(9) ?
C2A C7A . 1.487(9) ?
C3A C4A . 1.402(9) ?
C3A C8A . 1.530(9) ?
C4A C5A . 1.408(9) ?
C4A C9A . 1.528(9) ?
C5A C10A . 1.515(9) ?
C6A H6A1 . 0.98 ?
C6A H6A2 . 0.98 ?
C6A H6A3 . 0.98 ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C7A H7A3 . 0.98 ?
C8A H8A1 . 0.98 ?
C8A H8A2 . 0.98 ?
C8A H8A3 . 0.98 ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C9A H9A3 . 0.98 ?
C10A H10D . 0.98 ?
C10A H10E . 0.98 ?
C10A H10F . 0.98 ?
C11 C15 . 1.407(3) ?
C11 C12 . 1.419(3) ?
C11 C16 . 1.510(3) ?
C12 C13 . 1.410(3) ?
C12 C17 . 1.502(3) ?
C13 C14 . 1.419(3) ?
C13 C18 . 1.506(3) ?
C14 C15 . 1.419(3) ?
C14 C19 . 1.506(3) ?
C15 C20 . 1.500(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C26 . 1.403(3) ?
C21 C22 . 1.411(3) ?
C22 C23 . 1.386(3) ?
C22 C27 . 1.502(3) ?
C23 C24 . 1.392(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.389(3) ?
C24 C28 . 1.507(3) ?
C25 C26 . 1.396(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.509(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 O1 Zr1 . . 175.65(15) ?
O1 Zr1 C30 . . 97.03(8) ?
O1 Zr1 C4 . . 106.95(16) ?
C30 Zr1 C4 . . 126.12(12) ?
O1 Zr1 C3 . . 79.14(12) ?
C30 Zr1 C3 . . 115.38(15) ?
C4 Zr1 C3 . . 32.30(15) ?
O1 Zr1 C2 . . 83.37(12) ?
C30 Zr1 C2 . . 82.89(15) ?
C4 Zr1 C2 . . 54.08(15) ?
C3 Zr1 C2 . . 32.51(14) ?
O1 Zr1 C5 . . 132.36(16) ?
C30 Zr1 C5 . . 97.33(17) ?
C4 Zr1 C5 . . 32.91(17) ?
C3 Zr1 C5 . . 53.72(18) ?
C2 Zr1 C5 . . 53.91(18) ?
O1 Zr1 C14 . . 99.41(7) ?
C30 Zr1 C14 . . 128.88(8) ?
C4 Zr1 C14 . . 94.23(12) ?
C3 Zr1 C14 . . 115.14(15) ?
C2 Zr1 C14 . . 146.85(13) ?
C5 Zr1 C14 . . 105.99(16) ?
O1 Zr1 C1 . . 115.17(16) ?
C30 Zr1 C1 . . 72.08(15) ?
C4 Zr1 C1 . . 54.10(16) ?
C3 Zr1 C1 . . 53.88(17) ?
C2 Zr1 C1 . . 32.86(15) ?
C5 Zr1 C1 . . 32.19(18) ?
C14 Zr1 C1 . . 137.76(16) ?
O1 Zr1 C15 . . 79.50(6) ?
C30 Zr1 C15 . . 106.76(8) ?
C4 Zr1 C15 . . 124.42(11) ?
C3 Zr1 C15 . . 134.50(13) ?
C2 Zr1 C15 . . 161.20(14) ?
C5 Zr1 C15 . . 137.37(16) ?
C14 Zr1 C15 . . 32.32(7) ?
C1 Zr1 C15 . . 165.31(16) ?
O1 Zr1 C11 . . 95.18(7) ?
C30 Zr1 C11 . . 77.57(8) ?
C4 Zr1 C11 . . 143.58(14) ?
C3 Zr1 C11 . . 166.24(14) ?
C2 Zr1 C11 . . 160.08(13) ?
C5 Zr1 C11 . . 132.27(16) ?
C14 Zr1 C11 . . 53.03(7) ?
C1 Zr1 C11 . . 138.94(15) ?
C15 Zr1 C11 . . 31.77(7) ?
O1 Zr1 C12 . . 126.98(7) ?
C30 Zr1 C12 . . 78.60(8) ?
C4 Zr1 C12 . . 118.12(16) ?
C3 Zr1 C12 . . 150.35(14) ?
C2 Zr1 C12 . . 145.91(14) ?
C5 Zr1 C12 . . 100.36(16) ?
C14 Zr1 C12 . . 53.09(7) ?
C1 Zr1 C12 . . 113.36(16) ?
C15 Zr1 C12 . . 52.89(7) ?
C11 Zr1 C12 . . 31.91(7) ?
O1 Zr1 C13 . . 130.31(7) ?
C30 Zr1 C13 . . 108.52(9) ?
C4 Zr1 C13 . . 91.54(15) ?
C3 Zr1 C13 . . 122.58(15) ?
C2 Zr1 C13 . . 140.26(11) ?
C5 Zr1 C13 . . 86.52(16) ?
C14 Zr1 C13 . . 32.09(7) ?
C1 Zr1 C13 . . 113.03(17) ?
C15 Zr1 C13 . . 52.87(7) ?
C11 Zr1 C13 . . 52.49(7) ?
C12 Zr1 C13 . . 31.63(7) ?
C5 C1 C2 . . 107.8(5) ?
C5 C1 C6 . . 123.7(6) ?
C2 C1 C6 . . 127.8(6) ?
C5 C1 Zr1 . . 73.5(3) ?
C2 C1 Zr1 . . 73.2(3) ?
C6 C1 Zr1 . . 126.8(4) ?
C3 C2 C1 . . 107.4(4) ?
C3 C2 C7 . . 125.8(5) ?
C1 C2 C7 . . 126.8(5) ?
C3 C2 Zr1 . . 73.7(2) ?
C1 C2 Zr1 . . 74.0(3) ?
C7 C2 Zr1 . . 120.5(3) ?
C4 C3 C2 . . 108.6(4) ?
C4 C3 C8 . . 128.0(6) ?
C2 C3 C8 . . 123.1(5) ?
C4 C3 Zr1 . . 72.6(2) ?
C2 C3 Zr1 . . 73.8(2) ?
C8 C3 Zr1 . . 124.3(3) ?
C3 C4 C5 . . 108.1(4) ?
C3 C4 C9 . . 125.6(6) ?
C5 C4 C9 . . 125.3(6) ?
C3 C4 Zr1 . . 75.1(2) ?
C5 C4 Zr1 . . 74.8(3) ?
C9 C4 Zr1 . . 125.1(3) ?
C1 C5 C4 . . 108.1(5) ?
C1 C5 C10 . . 124.0(6) ?
C4 C5 C10 . . 127.4(6) ?
C1 C5 Zr1 . . 74.3(3) ?
C4 C5 Zr1 . . 72.3(3) ?
C10 C5 Zr1 . . 126.1(4) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C2A C1A C5A . . 108.0(7) ?
C2A C1A C6A . . 131.3(8) ?
C5A C1A C6A . . 119.9(8) ?
C2A C1A Zr1 . . 73.8(4) ?
C5A C1A Zr1 . . 73.7(5) ?
C6A C1A Zr1 . . 126.4(5) ?
C1A C2A C3A . . 107.4(6) ?
C1A C2A C7A . . 125.5(9) ?
C3A C2A C7A . . 126.9(9) ?
C1A C2A Zr1 . . 75.4(4) ?
C3A C2A Zr1 . . 74.5(4) ?
C7A C2A Zr1 . . 119.5(5) ?
C4A C3A C2A . . 109.8(6) ?
C4A C3A C8A . . 122.1(9) ?
C2A C3A C8A . . 127.2(9) ?
C4A C3A Zr1 . . 76.8(4) ?
C2A C3A Zr1 . . 74.4(4) ?
C8A C3A Zr1 . . 124.6(5) ?
C3A C4A C5A . . 106.9(7) ?
C3A C4A C9A . . 125.5(8) ?
C5A C4A C9A . . 126.2(8) ?
C3A C4A Zr1 . . 72.5(4) ?
C5A C4A Zr1 . . 72.7(5) ?
C9A C4A Zr1 . . 130.5(4) ?
C4A C5A C1A . . 107.8(7) ?
C4A C5A C10A . . 123.7(9) ?
C1A C5A C10A . . 127.2(8) ?
C4A C5A Zr1 . . 76.5(5) ?
C1A C5A Zr1 . . 74.7(5) ?
C10A C5A Zr1 . . 125.3(6) ?
C1A C6A H6A1 . . 109.5 ?
C1A C6A H6A2 . . 109.5 ?
H6A1 C6A H6A2 . . 109.5 ?
C1A C6A H6A3 . . 109.5 ?
H6A1 C6A H6A3 . . 109.5 ?
H6A2 C6A H6A3 . . 109.5 ?
C2A C7A H7A1 . . 109.5 ?
C2A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C2A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C3A C8A H8A1 . . 109.5 ?
C3A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 109.5 ?
C3A C8A H8A3 . . 109.5 ?
H8A1 C8A H8A3 . . 109.5 ?
H8A2 C8A H8A3 . . 109.5 ?
C4A C9A H9A1 . . 109.5 ?
C4A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C4A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C5A C10A H10D . . 109.5 ?
C5A C10A H10E . . 109.5 ?
H10D C10A H10E . . 109.5 ?
C5A C10A H10F . . 109.5 ?
H10D C10A H10F . . 109.5 ?
H10E C10A H10F . . 109.5 ?
C15 C11 C12 . . 108.22(19) ?
C15 C11 C16 . . 123.6(2) ?
C12 C11 C16 . . 127.7(2) ?
C15 C11 Zr1 . . 73.21(12) ?
C12 C11 Zr1 . . 74.11(12) ?
C16 C11 Zr1 . . 125.22(17) ?
C13 C12 C11 . . 107.86(19) ?
C13 C12 C17 . . 125.8(2) ?
C11 C12 C17 . . 125.8(2) ?
C13 C12 Zr1 . . 74.47(13) ?
C11 C12 Zr1 . . 73.98(12) ?
C17 C12 Zr1 . . 124.00(17) ?
C12 C13 C14 . . 108.09(19) ?
C12 C13 C18 . . 124.5(3) ?
C14 C13 C18 . . 125.4(2) ?
C12 C13 Zr1 . . 73.90(13) ?
C14 C13 Zr1 . . 71.98(12) ?
C18 C13 Zr1 . . 132.61(17) ?
C13 C14 C15 . . 107.74(19) ?
C13 C14 C19 . . 125.7(2) ?
C15 C14 C19 . . 125.3(2) ?
C13 C14 Zr1 . . 75.92(12) ?
C15 C14 Zr1 . . 74.56(12) ?
C19 C14 Zr1 . . 125.68(15) ?
C11 C15 C14 . . 108.01(19) ?
C11 C15 C20 . . 125.4(2) ?
C14 C15 C20 . . 126.3(2) ?
C11 C15 Zr1 . . 75.01(12) ?
C14 C15 Zr1 . . 73.11(12) ?
C20 C15 Zr1 . . 122.48(14) ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C15 C20 H20A . . 109.5 ?
C15 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C15 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C21 C26 . . 121.69(19) ?
O1 C21 C22 . . 118.6(2) ?
C26 C21 C22 . . 119.7(2) ?
C23 C22 C21 . . 119.2(2) ?
C23 C22 C27 . . 121.3(2) ?
C21 C22 C27 . . 119.5(2) ?
C22 C23 C24 . . 122.3(2) ?
C22 C23 H23 . . 118.8 ?
C24 C23 H23 . . 118.8 ?
C25 C24 C23 . . 117.6(2) ?
C25 C24 C28 . . 121.1(2) ?
C23 C24 C28 . . 121.3(2) ?
C24 C25 C26 . . 122.4(2) ?
C24 C25 H25 . . 118.8 ?
C26 C25 H25 . . 118.8 ?
C25 C26 C21 . . 118.9(2) ?
C25 C26 C29 . . 119.1(2) ?
C21 C26 C29 . . 121.9(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Zr1 C30 H30A . . 109.5 ?
Zr1 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Zr1 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.7(6) ?
C6 C1 C2 C3 . . . . -169.5(5) ?
Zr1 C1 C2 C3 . . . . 66.7(3) ?
C5 C1 C2 C7 . . . . 177.7(5) ?
C6 C1 C2 C7 . . . . 7.5(9) ?
Zr1 C1 C2 C7 . . . . -116.3(4) ?
C5 C1 C2 Zr1 . . . . -65.9(4) ?
C6 C1 C2 Zr1 . . . . 123.8(6) ?
C1 C2 C3 C4 . . . . -2.1(5) ?
C7 C2 C3 C4 . . . . -179.1(4) ?
Zr1 C2 C3 C4 . . . . 64.8(3) ?
C1 C2 C3 C8 . . . . 172.4(4) ?
C7 C2 C3 C8 . . . . -4.6(6) ?
Zr1 C2 C3 C8 . . . . -120.7(4) ?
C1 C2 C3 Zr1 . . . . -66.9(3) ?
C7 C2 C3 Zr1 . . . . 116.1(4) ?
C2 C3 C4 C5 . . . . 2.6(5) ?
C8 C3 C4 C5 . . . . -171.6(5) ?
Zr1 C3 C4 C5 . . . . 68.1(4) ?
C2 C3 C4 C9 . . . . 171.7(4) ?
C8 C3 C4 C9 . . . . -2.4(7) ?
Zr1 C3 C4 C9 . . . . -122.7(4) ?
C2 C3 C4 Zr1 . . . . -65.6(3) ?
C8 C3 C4 Zr1 . . . . 120.3(4) ?
C2 C1 C5 C4 . . . . 0.8(7) ?
C6 C1 C5 C4 . . . . 171.6(5) ?
Zr1 C1 C5 C4 . . . . -64.9(4) ?
C2 C1 C5 C10 . . . . -171.1(5) ?
C6 C1 C5 C10 . . . . -0.3(10) ?
Zr1 C1 C5 C10 . . . . 123.2(6) ?
C2 C1 C5 Zr1 . . . . 65.7(4) ?
C6 C1 C5 Zr1 . . . . -123.6(6) ?
C3 C4 C5 C1 . . . . -2.1(6) ?
C9 C4 C5 C1 . . . . -171.3(5) ?
Zr1 C4 C5 C1 . . . . 66.2(5) ?
C3 C4 C5 C10 . . . . 169.5(6) ?
C9 C4 C5 C10 . . . . 0.3(9) ?
Zr1 C4 C5 C10 . . . . -122.2(7) ?
C3 C4 C5 Zr1 . . . . -68.3(3) ?
C9 C4 C5 Zr1 . . . . 122.5(5) ?
C5A C1A C2A C3A . . . . 1.8(9) ?
C6A C1A C2A C3A . . . . -167.3(8) ?
Zr1 C1A C2A C3A . . . . 68.2(5) ?
C5A C1A C2A C7A . . . . 177.6(7) ?
C6A C1A C2A C7A . . . . 8.5(14) ?
Zr1 C1A C2A C7A . . . . -116.1(7) ?
C5A C1A C2A Zr1 . . . . -66.4(6) ?
C6A C1A C2A Zr1 . . . . 124.5(9) ?
C1A C2A C3A C4A . . . . 0.6(8) ?
C7A C2A C3A C4A . . . . -175.1(6) ?
Zr1 C2A C3A C4A . . . . 69.4(5) ?
C1A C2A C3A C8A . . . . 169.2(7) ?
C7A C2A C3A C8A . . . . -6.4(11) ?
Zr1 C2A C3A C8A . . . . -122.0(7) ?
C1A C2A C3A Zr1 . . . . -68.8(5) ?
C7A C2A C3A Zr1 . . . . 115.5(7) ?
C2A C3A C4A C5A . . . . -2.7(9) ?
C8A C3A C4A C5A . . . . -172.1(7) ?
Zr1 C3A C4A C5A . . . . 65.1(6) ?
C2A C3A C4A C9A . . . . 164.4(6) ?
C8A C3A C4A C9A . . . . -5.0(11) ?
Zr1 C3A C4A C9A . . . . -127.8(6) ?
C2A C3A C4A Zr1 . . . . -67.8(5) ?
C8A C3A C4A Zr1 . . . . 122.8(6) ?
C3A C4A C5A C1A . . . . 3.8(10) ?
C9A C4A C5A C1A . . . . -163.2(7) ?
Zr1 C4A C5A C1A . . . . 68.8(6) ?
C3A C4A C5A C10A . . . . 171.3(8) ?
C9A C4A C5A C10A . . . . 4.3(13) ?
Zr1 C4A C5A C10A . . . . -123.7(9) ?
C3A C4A C5A Zr1 . . . . -65.0(5) ?
C9A C4A C5A Zr1 . . . . 128.0(7) ?
C2A C1A C5A C4A . . . . -3.5(10) ?
C6A C1A C5A C4A . . . . 167.0(7) ?
Zr1 C1A C5A C4A . . . . -70.0(6) ?
C2A C1A C5A C10A . . . . -170.5(8) ?
C6A C1A C5A C10A . . . . 0.0(14) ?
Zr1 C1A C5A C10A . . . . 123.0(10) ?
C2A C1A C5A Zr1 . . . . 66.4(6) ?
C6A C1A C5A Zr1 . . . . -123.0(7) ?
C15 C11 C12 C13 . . . . 1.5(3) ?
C16 C11 C12 C13 . . . . -170.1(2) ?
Zr1 C11 C12 C13 . . . . 67.35(16) ?
C15 C11 C12 C17 . . . . 173.5(2) ?
C16 C11 C12 C17 . . . . 1.9(4) ?
Zr1 C11 C12 C17 . . . . -120.7(2) ?
C15 C11 C12 Zr1 . . . . -65.81(15) ?
C16 C11 C12 Zr1 . . . . 122.5(2) ?
C11 C12 C13 C14 . . . . -2.7(3) ?
C17 C12 C13 C14 . . . . -174.6(2) ?
Zr1 C12 C13 C14 . . . . 64.35(15) ?
C11 C12 C13 C18 . . . . 161.9(2) ?
C17 C12 C13 C18 . . . . -10.1(4) ?
Zr1 C12 C13 C18 . . . . -131.1(2) ?
C11 C12 C13 Zr1 . . . . -67.01(16) ?
C17 C12 C13 Zr1 . . . . 121.0(2) ?
C12 C13 C14 C15 . . . . 2.8(2) ?
C18 C13 C14 C15 . . . . -161.7(2) ?
Zr1 C13 C14 C15 . . . . 68.39(14) ?
C12 C13 C14 C19 . . . . 170.3(2) ?
C18 C13 C14 C19 . . . . 5.9(4) ?
Zr1 C13 C14 C19 . . . . -124.1(2) ?
C12 C13 C14 Zr1 . . . . -65.61(16) ?
C18 C13 C14 Zr1 . . . . 130.0(2) ?
C12 C11 C15 C14 . . . . 0.2(2) ?
C16 C11 C15 C14 . . . . 172.3(2) ?
Zr1 C11 C15 C14 . . . . -66.22(15) ?
C12 C11 C15 C20 . . . . -174.1(2) ?
C16 C11 C15 C20 . . . . -2.1(4) ?
Zr1 C11 C15 C20 . . . . 119.5(2) ?
C12 C11 C15 Zr1 . . . . 66.40(16) ?
C16 C11 C15 Zr1 . . . . -121.5(2) ?
C13 C14 C15 C11 . . . . -1.8(2) ?
C19 C14 C15 C11 . . . . -169.4(2) ?
Zr1 C14 C15 C11 . . . . 67.49(15) ?
C13 C14 C15 C20 . . . . 172.4(2) ?
C19 C14 C15 C20 . . . . 4.8(3) ?
Zr1 C14 C15 C20 . . . . -118.3(2) ?
C13 C14 C15 Zr1 . . . . -69.31(15) ?
C19 C14 C15 Zr1 . . . . 123.1(2) ?
O1 C21 C22 C23 . . . . 179.1(2) ?
C26 C21 C22 C23 . . . . -0.6(3) ?
O1 C21 C22 C27 . . . . -0.8(3) ?
C26 C21 C22 C27 . . . . 179.5(2) ?
C21 C22 C23 C24 . . . . 0.1(4) ?
C27 C22 C23 C24 . . . . 179.9(2) ?
C22 C23 C24 C25 . . . . 0.9(3) ?
C22 C23 C24 C28 . . . . -178.0(2) ?
C23 C24 C25 C26 . . . . -1.4(3) ?
C28 C24 C25 C26 . . . . 177.5(2) ?
C24 C25 C26 C21 . . . . 0.9(3) ?
C24 C25 C26 C29 . . . . -177.5(2) ?
O1 C21 C26 C25 . . . . -179.5(2) ?
C22 C21 C26 C25 . . . . 0.2(3) ?
O1 C21 C26 C29 . . . . -1.2(3) ?
C22 C21 C26 C29 . . . . 178.5(2) ?

####################################################################### 
# 
# 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_erk8840
_database_code_depnum_ccdc_archive 'CCDC 1832835'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H57 B F10 O3 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         985.97

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.8923(13)
_cell_length_b                   10.9665(5)
_cell_length_c                   31.0978(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.806(2)
_cell_angle_gamma                90
_cell_volume                     9138.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.3637
_cell_measurement_theta_max      25.3489
_cell_measurement_temperature    106.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080

_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison,
Wisconsin, USA.'
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      106.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            108115
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37

_refine_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_number_total             8368
_reflns_number_gt                6546
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0735
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         8368
_refine_ls_number_parameters     639
_refine_ls_number_restraints     109
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+19.8168P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.65621(2) 0.46489(2) 0.61567(2) 0.01101(7) Uani d . . . 1.0 . .
O O1 0.71620(6) 0.55619(14) 0.60224(5) 0.0148(4) Uani d . . . 1.0 . .
O O2 0.65764(6) 0.52663(14) 0.68230(5) 0.0147(4) Uani d . . . 1.0 . .
O O3 0.59316(6) 0.43709(14) 0.70890(5) 0.0160(4) Uani d . . . 1.0 . .
C C1 0.56316(9) 0.5329(2) 0.60844(7) 0.0174(5) Uani d . . . 1.0 . .
C C2 0.57235(9) 0.4797(2) 0.56849(8) 0.0171(5) Uani d . . . 1.0 . .
C C3 0.60824(9) 0.5521(2) 0.54908(8) 0.0173(5) Uani d . . . 1.0 . .
C C4 0.62023(9) 0.6526(2) 0.57687(8) 0.0166(6) Uani d . . . 1.0 . .
C C5 0.59296(9) 0.6403(2) 0.61357(8) 0.0157(5) Uani d . . . 1.0 . .
C C6 0.59182(10) 0.7324(2) 0.64931(8) 0.0229(6) Uani d . . . 1.0 . .
H H6A 0.626 0.7553 0.6595 0.034 Uiso calc U . R 1.0 . .
H H6B 0.5752 0.697 0.6732 0.034 Uiso calc U . R 1.0 . .
H H6C 0.5735 0.805 0.6385 0.034 Uiso calc U . R 1.0 . .
C C7 0.65381(10) 0.7580(2) 0.56830(8) 0.0226(6) Uani d . . . 1.0 . .
H H7A 0.6339 0.8245 0.5547 0.034 Uiso calc U . R 1.0 . .
H H7B 0.6788 0.7316 0.549 0.034 Uiso calc U . R 1.0 . .
H H7C 0.6707 0.7866 0.5956 0.034 Uiso calc U . R 1.0 . .
C C8 0.62231(10) 0.5355(3) 0.50354(8) 0.0249(6) Uani d . . . 1.0 . .
H H8A 0.6465 0.5983 0.497 0.037 Uiso calc U . R 1.0 . .
H H8B 0.5924 0.5428 0.4834 0.037 Uiso calc U . R 1.0 . .
H H8C 0.6372 0.4547 0.5006 0.037 Uiso calc U . R 1.0 . .
C C9 0.53900(10) 0.3858(3) 0.54568(9) 0.0259(6) Uani d . . . 1.0 . .
H H9A 0.5329 0.3195 0.5657 0.039 Uiso calc U . R 1.0 . .
H H9B 0.5552 0.3529 0.5211 0.039 Uiso calc U . R 1.0 . .
H H9C 0.5072 0.4237 0.5354 0.039 Uiso calc U . R 1.0 . .
C C10 0.52046(9) 0.4957(3) 0.63402(8) 0.0247(6) Uani d . . . 1.0 . .
H H10A 0.4888 0.5175 0.618 0.037 Uiso calc U . R 1.0 . .
H H10B 0.5232 0.538 0.6619 0.037 Uiso calc U . R 1.0 . .
H H10C 0.5216 0.4074 0.6388 0.037 Uiso calc U . R 1.0 . .
C C11 0.70582(9) 0.2823(2) 0.59310(8) 0.0160(5) Uani d . . . 1.0 . .
C C12 0.65483(10) 0.2452(2) 0.58818(8) 0.0173(6) Uani d . . . 1.0 . .
C C13 0.63744(9) 0.2392(2) 0.63025(8) 0.0176(6) Uani d . . . 1.0 . .
C C14 0.67782(9) 0.2702(2) 0.66055(8) 0.0152(5) Uani d . . . 1.0 . .
C C15 0.71970(9) 0.3000(2) 0.63755(8) 0.0145(5) Uani d . . . 1.0 . .
C C16 0.77075(9) 0.3319(2) 0.65764(8) 0.0195(6) Uani d . . . 1.0 . .
H H16A 0.7919 0.2589 0.6589 0.029 Uiso calc U . R 1.0 . .
H H16B 0.7681 0.363 0.6869 0.029 Uiso calc U . R 1.0 . .
H H16C 0.7856 0.3945 0.6402 0.029 Uiso calc U . R 1.0 . .
C C17 0.68025(10) 0.2554(2) 0.70858(8) 0.0199(6) Uani d . . . 1.0 . .
H H17A 0.6467 0.2394 0.7174 0.03 Uiso calc U . R 1.0 . .
H H17B 0.6934 0.3302 0.7225 0.03 Uiso calc U . R 1.0 . .
H H17C 0.7022 0.1868 0.7173 0.03 Uiso calc U . R 1.0 . .
C C18 0.58850(10) 0.1861(2) 0.64160(9) 0.0263(7) Uani d . . . 1.0 . .
H H18A 0.5933 0.1003 0.6497 0.039 Uiso calc U . R 1.0 . .
H H18B 0.5639 0.1919 0.6166 0.039 Uiso calc U . R 1.0 . .
H H18C 0.5765 0.2314 0.6658 0.039 Uiso calc U . R 1.0 . .
C C19 0.63081(11) 0.1901(2) 0.54736(9) 0.0273(7) Uani d . . . 1.0 . .
H H19A 0.6342 0.2461 0.5232 0.041 Uiso calc U . R 1.0 . .
H H19B 0.5953 0.1756 0.5505 0.041 Uiso calc U . R 1.0 . .
H H19C 0.6472 0.1126 0.5417 0.041 Uiso calc U . R 1.0 . .
C C20 0.74076(10) 0.2833(2) 0.55785(8) 0.0229(6) Uani d . . . 1.0 . .
H H20A 0.7565 0.2031 0.5562 0.034 Uiso calc U . R 1.0 . .
H H20B 0.7665 0.3455 0.5642 0.034 Uiso calc U . R 1.0 . .
H H20C 0.722 0.3019 0.5302 0.034 Uiso calc U . R 1.0 . .
C C21 0.76218(8) 0.6051(2) 0.59770(8) 0.0129(5) Uani d . . . 1.0 . .
C C22 0.78312(9) 0.6058(2) 0.55795(8) 0.0156(5) Uani d . . . 1.0 . .
C C23 0.83173(9) 0.6505(2) 0.55663(8) 0.0184(6) Uani d . . . 1.0 . .
H H23 0.8465 0.6492 0.5299 0.022 Uiso calc U . R 1.0 . .
C C24 0.85917(9) 0.6964(2) 0.59263(8) 0.0197(6) Uani d . . . 1.0 . .
C C25 0.83617(9) 0.7002(2) 0.63096(8) 0.0183(6) Uani d . . . 1.0 . .
H H25 0.8541 0.7335 0.6559 0.022 Uiso calc U . R 1.0 . .
C C26 0.78797(9) 0.6571(2) 0.63440(8) 0.0146(5) Uani d . . . 1.0 . .
C C27 0.75502(10) 0.5638(2) 0.51661(8) 0.0209(6) Uani d . . . 1.0 . .
H H27A 0.7252 0.5186 0.5233 0.031 Uiso calc U . R 1.0 . .
H H27B 0.7765 0.5107 0.5009 0.031 Uiso calc U . R 1.0 . .
H H27C 0.7451 0.6348 0.4988 0.031 Uiso calc U . R 1.0 . .
C C28 0.91229(10) 0.7414(3) 0.59066(9) 0.0303(7) Uani d . . . 1.0 . .
H H28A 0.9136 0.8294 0.596 0.046 Uiso calc U . R 1.0 . .
H H28B 0.9234 0.7243 0.562 0.046 Uiso calc U . R 1.0 . .
H H28C 0.9342 0.6994 0.6127 0.046 Uiso calc U . R 1.0 . .
C C29 0.76360(10) 0.6671(2) 0.67604(8) 0.0198(6) Uani d . . . 1.0 . .
H H29A 0.7855 0.7126 0.6971 0.03 Uiso calc U . R 1.0 . .
H H29B 0.7578 0.5853 0.6872 0.03 Uiso calc U . R 1.0 . .
H H29C 0.7317 0.71 0.6709 0.03 Uiso calc U . R 1.0 . .
C C30 0.63110(9) 0.5149(2) 0.71306(8) 0.0136(5) Uani d . . . 1.0 . .
C C31 0.57363(9) 0.4668(2) 0.75225(7) 0.0141(5) Uani d . . . 1.0 . .
H H31 0.5411 0.5113 0.7483 0.017 Uiso calc U . R 1.0 . .
C C32 0.56850(10) 0.3506(2) 0.77713(8) 0.0209(6) Uani d . . . 1.0 . .
H H32A 0.5459 0.2949 0.7603 0.031 Uiso calc U . R 1.0 . .
H H32B 0.5549 0.3689 0.8047 0.031 Uiso calc U . R 1.0 . .
H H32C 0.6013 0.3122 0.7826 0.031 Uiso calc U . R 1.0 . .
B B1 0.62048(10) 0.5624(2) 0.76186(9) 0.0126(6) Uani d . . . 1.0 . .
C C41 0.60522(9) 0.7053(2) 0.76629(7) 0.0122(5) Uani d . . . 1.0 . .
C C42 0.63785(9) 0.7979(2) 0.75716(7) 0.0144(5) Uani d . . . 1.0 . .
F F42 0.68189(5) 0.76764(12) 0.74175(4) 0.0196(3) Uani d . . . 1.0 . .
C C43 0.62881(10) 0.9196(2) 0.76363(8) 0.0194(6) Uani d . . . 1.0 . .
F F43 0.66239(6) 1.00484(12) 0.75477(5) 0.0316(4) Uani d . . . 1.0 . .
C C44 0.58506(10) 0.9543(2) 0.77969(9) 0.0231(6) Uani d . . . 1.0 . .
F F44 0.57530(6) 1.07287(13) 0.78631(6) 0.0398(5) Uani d . . . 1.0 . .
C C45 0.55086(9) 0.8673(2) 0.78914(9) 0.0211(6) Uani d . . . 1.0 . .
F F45 0.50798(6) 0.90012(14) 0.80534(6) 0.0351(4) Uani d . . . 1.0 . .
C C46 0.56168(9) 0.7459(2) 0.78237(8) 0.0168(6) Uani d . . . 1.0 . .
F F46 0.52660(5) 0.66549(12) 0.79372(5) 0.0227(3) Uani d . . . 1.0 . .
C C51 0.66182(9) 0.5287(2) 0.80151(7) 0.0121(5) Uani d . . . 1.0 . .
C C52 0.71243(9) 0.50894(19) 0.79848(7) 0.0117(5) Uani d . . . 1.0 . .
F F52 0.73092(5) 0.50849(12) 0.75937(4) 0.0175(3) Uani d . . . 1.0 . .
C C53 0.74657(9) 0.4897(2) 0.83357(8) 0.0146(5) Uani d . . . 1.0 . .
F F53 0.79509(5) 0.46967(13) 0.82872(4) 0.0212(3) Uani d . . . 1.0 . .
C C54 0.73048(9) 0.4916(2) 0.87450(8) 0.0165(6) Uani d . . . 1.0 . .
F F54 0.76303(5) 0.47411(13) 0.90920(4) 0.0258(3) Uani d . . . 1.0 . .
C C55 0.68079(10) 0.5114(2) 0.87959(8) 0.0175(6) Uani d . . . 1.0 . .
F F55 0.66472(6) 0.51362(14) 0.91946(4) 0.0275(4) Uani d . . . 1.0 . .
C C56 0.64806(9) 0.5291(2) 0.84369(8) 0.0152(5) Uani d . . . 1.0 . .
F F56 0.59960(5) 0.54913(13) 0.85058(4) 0.0220(3) Uani d . . . 1.0 . .
C C61 0.6179(3) 0.1578(12) 0.4020(4) 0.044(2) Uani d U P D 0.771(6) A 1
H H61A 0.6049 0.1837 0.373 0.066 Uiso calc U P R 0.771(6) A 1
H H61B 0.6418 0.0912 0.3996 0.066 Uiso calc U P R 0.771(6) A 1
H H61C 0.6347 0.2267 0.4171 0.066 Uiso calc U P R 0.771(6) A 1
C C62 0.5745(2) 0.1136(6) 0.4273(2) 0.0368(16) Uani d U P D 0.771(6) A 1
H H62A 0.5593 0.0404 0.4129 0.044 Uiso calc U P R 0.771(6) A 1
H H62B 0.5878 0.0898 0.4568 0.044 Uiso calc U P R 0.771(6) A 1
C C63 0.53456(15) 0.2108(4) 0.43033(13) 0.0369(12) Uani d U P D 0.771(6) A 1
H H63A 0.5507 0.2874 0.4409 0.044 Uiso calc U P R 0.771(6) A 1
H H63B 0.5185 0.2266 0.4011 0.044 Uiso calc U P R 0.771(6) A 1
C C64 0.49496(16) 0.1768(4) 0.45954(14) 0.0317(11) Uani d U P D 0.771(6) A 1
H H64A 0.4704 0.2442 0.4592 0.038 Uiso calc U P R 0.771(6) A 1
H H64B 0.5108 0.1702 0.4894 0.038 Uiso calc U P R 0.771(6) A 1
C C65 0.4670(2) 0.0594(6) 0.4486(2) 0.0381(14) Uani d U P D 0.771(6) A 1
H H65A 0.4491 0.0665 0.42 0.057 Uiso calc U P R 0.771(6) A 1
H H65B 0.4431 0.0443 0.4701 0.057 Uiso calc U P R 0.771(6) A 1
H H65C 0.4907 -0.0084 0.4487 0.057 Uiso calc U P R 0.771(6) A 1
C C61A 0.6098(12) 0.165(5) 0.4037(15) 0.073(13) Uani d U P D 0.229(6) A 2
H H61D 0.6413 0.188 0.4197 0.109 Uiso calc U P R 0.229(6) A 2
H H61E 0.6149 0.09 0.3872 0.109 Uiso calc U P R 0.229(6) A 2
H H61F 0.5987 0.2303 0.3838 0.109 Uiso calc U P R 0.229(6) A 2
C C62A 0.5700(7) 0.142(3) 0.4354(8) 0.052(7) Uani d U P D 0.229(6) A 2
H H62C 0.5811 0.0757 0.4558 0.063 Uiso calc U P R 0.229(6) A 2
H H62D 0.5649 0.2164 0.4523 0.063 Uiso calc U P R 0.229(6) A 2
C C63A 0.5220(5) 0.1058(17) 0.4102(5) 0.064(6) Uani d U P D 0.229(6) A 2
H H63C 0.5288 0.0384 0.3904 0.077 Uiso calc U P R 0.229(6) A 2
H H63D 0.5095 0.176 0.3924 0.077 Uiso calc U P R 0.229(6) A 2
C C64A 0.4814(8) 0.065(2) 0.4388(7) 0.042(7) Uani d U P D 0.229(6) A 2
H H64C 0.4907 -0.0158 0.4508 0.051 Uiso calc U P R 0.229(6) A 2
H H64D 0.4499 0.0556 0.4203 0.051 Uiso calc U P R 0.229(6) A 2
C C65A 0.4711(6) 0.1497(15) 0.4764(5) 0.049(5) Uani d U P D 0.229(6) A 2
H H65D 0.4446 0.1146 0.4923 0.073 Uiso calc U P R 0.229(6) A 2
H H65E 0.5015 0.1583 0.4958 0.073 Uiso calc U P R 0.229(6) A 2
H H65F 0.4607 0.2299 0.4652 0.073 Uiso calc U P R 0.229(6) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O1 . 1.9729(16) ?
Zr1 O2 . 2.1771(15) ?
Zr1 C3 . 2.533(2) ?
Zr1 C4 . 2.537(2) ?
Zr1 C11 . 2.537(2) ?
Zr1 C15 . 2.541(2) ?
Zr1 C12 . 2.555(2) ?
Zr1 C5 . 2.565(2) ?
Zr1 C13 . 2.573(2) ?
Zr1 C14 . 2.590(2) ?
Zr1 C2 . 2.590(2) ?
Zr1 C1 . 2.603(2) ?
O1 C21 . 1.366(3) ?
O2 C30 . 1.247(3) ?
O3 C30 . 1.328(3) ?
O3 C31 . 1.522(3) ?
C1 C2 . 1.413(3) ?
C1 C5 . 1.426(3) ?
C1 C10 . 1.507(3) ?
C2 C3 . 1.423(3) ?
C2 C9 . 1.504(3) ?
C3 C4 . 1.421(3) ?
C3 C8 . 1.507(3) ?
C4 C5 . 1.414(3) ?
C4 C7 . 1.504(3) ?
C5 C6 . 1.504(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C15 . 1.414(3) ?
C11 C12 . 1.426(3) ?
C11 C20 . 1.503(3) ?
C12 C13 . 1.427(3) ?
C12 C19 . 1.502(3) ?
C13 C14 . 1.418(3) ?
C13 C18 . 1.508(3) ?
C14 C15 . 1.421(3) ?
C14 C17 . 1.499(3) ?
C15 C16 . 1.501(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.400(3) ?
C21 C26 . 1.406(3) ?
C22 C23 . 1.400(3) ?
C22 C27 . 1.508(3) ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.389(4) ?
C24 C28 . 1.517(4) ?
C25 C26 . 1.392(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.504(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 B1 . 1.652(4) ?
C31 C32 . 1.503(3) ?
C31 B1 . 1.647(3) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
B1 C41 . 1.628(3) ?
B1 C51 . 1.632(3) ?
C41 C46 . 1.385(3) ?
C41 C42 . 1.387(3) ?
C42 F42 . 1.355(3) ?
C42 C43 . 1.375(3) ?
C43 F43 . 1.344(3) ?
C43 C44 . 1.370(4) ?
C44 F44 . 1.346(3) ?
C44 C45 . 1.374(4) ?
C45 F45 . 1.345(3) ?
C45 C46 . 1.382(3) ?
C46 F46 . 1.360(3) ?
C51 C52 . 1.389(3) ?
C51 C56 . 1.392(3) ?
C52 F52 . 1.352(3) ?
C52 C53 . 1.382(3) ?
C53 F53 . 1.344(3) ?
C53 C54 . 1.379(3) ?
C54 F54 . 1.345(3) ?
C54 C55 . 1.376(4) ?
C55 F55 . 1.347(3) ?
C55 C56 . 1.376(3) ?
C56 F56 . 1.356(3) ?
C61 C62 . 1.540(7) ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 C63 . 1.522(7) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.503(6) ?
C63 H63A . 0.99 ?
C63 H63B . 0.99 ?
C64 C65 . 1.515(6) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C61A C62A . 1.536(15) ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A C63A . 1.505(14) ?
C62A H62C . 0.99 ?
C62A H62D . 0.99 ?
C63A C64A . 1.531(13) ?
C63A H63C . 0.99 ?
C63A H63D . 0.99 ?
C64A C65A . 1.533(14) ?
C64A H64C . 0.99 ?
C64A H64D . 0.99 ?
C65A H65D . 0.98 ?
C65A H65E . 0.98 ?
C65A H65F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zr1 O2 . . 95.40(6) ?
O1 Zr1 C3 . . 90.27(7) ?
O2 Zr1 C3 . . 128.88(7) ?
O1 Zr1 C4 . . 76.90(7) ?
O2 Zr1 C4 . . 100.13(7) ?
C3 Zr1 C4 . . 32.56(8) ?
O1 Zr1 C11 . . 83.31(7) ?
O2 Zr1 C11 . . 122.74(7) ?
C3 Zr1 C11 . . 108.38(8) ?
C4 Zr1 C11 . . 134.21(8) ?
O1 Zr1 C15 . . 82.81(7) ?
O2 Zr1 C15 . . 90.50(7) ?
C3 Zr1 C15 . . 140.56(8) ?
C4 Zr1 C15 . . 157.84(8) ?
C11 Zr1 C15 . . 32.35(8) ?
O1 Zr1 C12 . . 113.38(7) ?
O2 Zr1 C12 . . 127.60(7) ?
C3 Zr1 C12 . . 95.18(8) ?
C4 Zr1 C12 . . 127.72(8) ?
C11 Zr1 C12 . . 32.53(8) ?
C15 Zr1 C12 . . 53.78(8) ?
O1 Zr1 C5 . . 99.56(7) ?
O2 Zr1 C5 . . 75.51(7) ?
C3 Zr1 C5 . . 53.49(8) ?
C4 Zr1 C5 . . 32.17(8) ?
C11 Zr1 C5 . . 161.38(8) ?
C15 Zr1 C5 . . 165.94(7) ?
C12 Zr1 C5 . . 135.03(8) ?
O1 Zr1 C13 . . 134.53(7) ?
O2 Zr1 C13 . . 96.86(7) ?
C3 Zr1 C13 . . 114.39(8) ?
C4 Zr1 C13 . . 142.34(8) ?
C11 Zr1 C13 . . 53.52(8) ?
C15 Zr1 C13 . . 53.53(8) ?
C12 Zr1 C13 . . 32.31(8) ?
C5 Zr1 C13 . . 125.89(8) ?
O1 Zr1 C14 . . 112.45(7) ?
O2 Zr1 C14 . . 76.01(7) ?
C3 Zr1 C14 . . 145.84(8) ?
C4 Zr1 C14 . . 169.99(8) ?
C11 Zr1 C14 . . 53.07(8) ?
C15 Zr1 C14 . . 32.15(8) ?
C12 Zr1 C14 . . 53.10(8) ?
C5 Zr1 C14 . . 138.62(8) ?
C13 Zr1 C14 . . 31.89(8) ?
O1 Zr1 C2 . . 122.46(7) ?
O2 Zr1 C2 . . 117.70(7) ?
C3 Zr1 C2 . . 32.21(8) ?
C4 Zr1 C2 . . 53.17(8) ?
C11 Zr1 C2 . . 110.23(8) ?
C15 Zr1 C2 . . 136.87(8) ?
C12 Zr1 C2 . . 83.22(8) ?
C5 Zr1 C2 . . 52.75(8) ?
C13 Zr1 C2 . . 89.18(8) ?
C14 Zr1 C2 . . 120.15(8) ?
O1 Zr1 C1 . . 129.30(7) ?
O2 Zr1 C1 . . 86.17(7) ?
C3 Zr1 C1 . . 53.22(7) ?
C4 Zr1 C1 . . 53.18(8) ?
C11 Zr1 C1 . . 136.58(8) ?
C15 Zr1 C1 . . 147.87(8) ?
C12 Zr1 C1 . . 104.74(8) ?
C5 Zr1 C1 . . 32.02(8) ?
C13 Zr1 C1 . . 95.14(8) ?
C14 Zr1 C1 . . 116.98(8) ?
C2 Zr1 C1 . . 31.58(7) ?
C21 O1 Zr1 . . 169.88(15) ?
C30 O2 Zr1 . . 137.07(15) ?
C30 O3 C31 . . 95.49(17) ?
C2 C1 C5 . . 107.6(2) ?
C2 C1 C10 . . 123.3(2) ?
C5 C1 C10 . . 127.6(2) ?
C2 C1 Zr1 . . 73.73(13) ?
C5 C1 Zr1 . . 72.54(13) ?
C10 C1 Zr1 . . 130.26(16) ?
C1 C2 C3 . . 108.5(2) ?
C1 C2 C9 . . 123.8(2) ?
C3 C2 C9 . . 125.5(2) ?
C1 C2 Zr1 . . 74.69(13) ?
C3 C2 Zr1 . . 71.69(13) ?
C9 C2 Zr1 . . 132.92(17) ?
C4 C3 C2 . . 107.6(2) ?
C4 C3 C8 . . 127.1(2) ?
C2 C3 C8 . . 124.3(2) ?
C4 C3 Zr1 . . 73.86(13) ?
C2 C3 Zr1 . . 76.10(14) ?
C8 C3 Zr1 . . 124.88(16) ?
C5 C4 C3 . . 108.1(2) ?
C5 C4 C7 . . 125.2(2) ?
C3 C4 C7 . . 126.7(2) ?
C5 C4 Zr1 . . 75.02(13) ?
C3 C4 Zr1 . . 73.58(13) ?
C7 C4 Zr1 . . 119.81(16) ?
C4 C5 C1 . . 108.3(2) ?
C4 C5 C6 . . 125.2(2) ?
C1 C5 C6 . . 126.2(2) ?
C4 C5 Zr1 . . 72.81(13) ?
C1 C5 Zr1 . . 75.43(13) ?
C6 C5 Zr1 . . 122.63(16) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C2 C9 H9A . . 109.5 ?
C2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C1 C10 H10A . . 109.5 ?
C1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C15 C11 C12 . . 108.4(2) ?
C15 C11 C20 . . 125.6(2) ?
C12 C11 C20 . . 125.3(2) ?
C15 C11 Zr1 . . 73.97(13) ?
C12 C11 Zr1 . . 74.43(13) ?
C20 C11 Zr1 . . 124.88(16) ?
C11 C12 C13 . . 107.5(2) ?
C11 C12 C19 . . 123.2(2) ?
C13 C12 C19 . . 127.3(2) ?
C11 C12 Zr1 . . 73.04(13) ?
C13 C12 Zr1 . . 74.54(13) ?
C19 C12 Zr1 . . 130.94(17) ?
C14 C13 C12 . . 107.8(2) ?
C14 C13 C18 . . 124.9(2) ?
C12 C13 C18 . . 126.3(2) ?
C14 C13 Zr1 . . 74.69(13) ?
C12 C13 Zr1 . . 73.14(13) ?
C18 C13 Zr1 . . 126.94(17) ?
C13 C14 C15 . . 108.4(2) ?
C13 C14 C17 . . 127.1(2) ?
C15 C14 C17 . . 123.8(2) ?
C13 C14 Zr1 . . 73.43(13) ?
C15 C14 Zr1 . . 72.03(13) ?
C17 C14 Zr1 . . 128.02(15) ?
C11 C15 C14 . . 107.8(2) ?
C11 C15 C16 . . 126.6(2) ?
C14 C15 C16 . . 125.4(2) ?
C11 C15 Zr1 . . 73.69(13) ?
C14 C15 Zr1 . . 75.82(13) ?
C16 C15 Zr1 . . 121.07(15) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C12 C19 H19A . . 109.5 ?
C12 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C12 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C11 C20 H20A . . 109.5 ?
C11 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C11 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C21 C22 . . 121.9(2) ?
O1 C21 C26 . . 117.7(2) ?
C22 C21 C26 . . 120.4(2) ?
C23 C22 C21 . . 118.3(2) ?
C23 C22 C27 . . 119.0(2) ?
C21 C22 C27 . . 122.7(2) ?
C24 C23 C22 . . 122.7(2) ?
C24 C23 H23 . . 118.7 ?
C22 C23 H23 . . 118.7 ?
C23 C24 C25 . . 117.4(2) ?
C23 C24 C28 . . 121.7(2) ?
C25 C24 C28 . . 120.9(2) ?
C24 C25 C26 . . 122.7(2) ?
C24 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C21 . . 118.3(2) ?
C25 C26 C29 . . 121.1(2) ?
C21 C26 C29 . . 120.5(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O2 C30 O3 . . 118.4(2) ?
O2 C30 B1 . . 145.7(2) ?
O3 C30 B1 . . 95.83(18) ?
C32 C31 O3 . . 109.13(19) ?
C32 C31 B1 . . 123.2(2) ?
O3 C31 B1 . . 88.94(16) ?
C32 C31 H31 . . 111.1 ?
O3 C31 H31 . . 111.1 ?
B1 C31 H31 . . 111.1 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C41 B1 C51 . . 108.34(19) ?
C41 B1 C31 . . 115.7(2) ?
C51 B1 C31 . . 117.07(19) ?
C41 B1 C30 . . 116.45(19) ?
C51 B1 C30 . . 117.61(19) ?
C31 B1 C30 . . 79.69(17) ?
C46 C41 C42 . . 114.0(2) ?
C46 C41 B1 . . 124.6(2) ?
C42 C41 B1 . . 121.3(2) ?
F42 C42 C43 . . 117.4(2) ?
F42 C42 C41 . . 118.7(2) ?
C43 C42 C41 . . 124.0(2) ?
F43 C43 C44 . . 119.6(2) ?
F43 C43 C42 . . 121.0(2) ?
C44 C43 C42 . . 119.4(2) ?
F44 C44 C43 . . 120.6(2) ?
F44 C44 C45 . . 119.7(2) ?
C43 C44 C45 . . 119.7(2) ?
F45 C45 C44 . . 120.3(2) ?
F45 C45 C46 . . 120.8(2) ?
C44 C45 C46 . . 118.9(2) ?
F46 C46 C45 . . 115.2(2) ?
F46 C46 C41 . . 120.7(2) ?
C45 C46 C41 . . 124.1(2) ?
C52 C51 C56 . . 113.8(2) ?
C52 C51 B1 . . 126.4(2) ?
C56 C51 B1 . . 119.6(2) ?
F52 C52 C53 . . 116.1(2) ?
F52 C52 C51 . . 119.9(2) ?
C53 C52 C51 . . 124.0(2) ?
F53 C53 C54 . . 119.2(2) ?
F53 C53 C52 . . 121.6(2) ?
C54 C53 C52 . . 119.2(2) ?
F54 C54 C55 . . 120.2(2) ?
F54 C54 C53 . . 120.3(2) ?
C55 C54 C53 . . 119.4(2) ?
F55 C55 C54 . . 119.9(2) ?
F55 C55 C56 . . 120.8(2) ?
C54 C55 C56 . . 119.4(2) ?
F56 C56 C55 . . 116.9(2) ?
F56 C56 C51 . . 118.9(2) ?
C55 C56 C51 . . 124.2(2) ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C63 C62 C61 . . 112.4(6) ?
C63 C62 H62A . . 109.1 ?
C61 C62 H62A . . 109.1 ?
C63 C62 H62B . . 109.1 ?
C61 C62 H62B . . 109.1 ?
H62A C62 H62B . . 107.9 ?
C64 C63 C62 . . 113.8(4) ?
C64 C63 H63A . . 108.8 ?
C62 C63 H63A . . 108.8 ?
C64 C63 H63B . . 108.8 ?
C62 C63 H63B . . 108.8 ?
H63A C63 H63B . . 107.7 ?
C63 C64 C65 . . 116.0(4) ?
C63 C64 H64A . . 108.3 ?
C65 C64 H64A . . 108.3 ?
C63 C64 H64B . . 108.3 ?
C65 C64 H64B . . 108.3 ?
H64A C64 H64B . . 107.4 ?
C64 C65 H65A . . 109.5 ?
C64 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C64 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C62A C61A H61D . . 109.5 ?
C62A C61A H61E . . 109.5 ?
H61D C61A H61E . . 109.5 ?
C62A C61A H61F . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C63A C62A C61A . . 109.(2) ?
C63A C62A H62C . . 109.9 ?
C61A C62A H62C . . 109.9 ?
C63A C62A H62D . . 109.9 ?
C61A C62A H62D . . 109.9 ?
H62C C62A H62D . . 108.3 ?
C62A C63A C64A . . 113.3(15) ?
C62A C63A H63C . . 108.9 ?
C64A C63A H63C . . 108.9 ?
C62A C63A H63D . . 108.9 ?
C64A C63A H63D . . 108.9 ?
H63C C63A H63D . . 107.7 ?
C63A C64A C65A . . 116.9(16) ?
C63A C64A H64C . . 108.1 ?
C65A C64A H64C . . 108.1 ?
C63A C64A H64D . . 108.1 ?
C65A C64A H64D . . 108.1 ?
H64C C64A H64D . . 107.3 ?
C64A C65A H65D . . 109.5 ?
C64A C65A H65E . . 109.5 ?
H65D C65A H65E . . 109.5 ?
C64A C65A H65F . . 109.5 ?
H65D C65A H65F . . 109.5 ?
H65E C65A H65F . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.9(3) ?
C10 C1 C2 C3 . . . . 167.9(2) ?
Zr1 C1 C2 C3 . . . . -64.21(17) ?
C5 C1 C2 C9 . . . . -163.1(2) ?
C10 C1 C2 C9 . . . . 3.9(4) ?
Zr1 C1 C2 C9 . . . . 131.8(2) ?
C5 C1 C2 Zr1 . . . . 65.16(16) ?
C10 C1 C2 Zr1 . . . . -127.9(2) ?
C1 C2 C3 C4 . . . . -1.5(3) ?
C9 C2 C3 C4 . . . . 162.1(2) ?
Zr1 C2 C3 C4 . . . . -67.72(16) ?
C1 C2 C3 C8 . . . . -170.8(2) ?
C9 C2 C3 C8 . . . . -7.2(4) ?
Zr1 C2 C3 C8 . . . . 123.0(2) ?
C1 C2 C3 Zr1 . . . . 66.18(17) ?
C9 C2 C3 Zr1 . . . . -130.2(2) ?
C2 C3 C4 C5 . . . . 1.5(3) ?
C8 C3 C4 C5 . . . . 170.5(2) ?
Zr1 C3 C4 C5 . . . . -67.70(16) ?
C2 C3 C4 C7 . . . . -175.5(2) ?
C8 C3 C4 C7 . . . . -6.6(4) ?
Zr1 C3 C4 C7 . . . . 115.3(2) ?
C2 C3 C4 Zr1 . . . . 69.25(16) ?
C8 C3 C4 Zr1 . . . . -121.8(2) ?
C3 C4 C5 C1 . . . . -1.0(3) ?
C7 C4 C5 C1 . . . . 176.1(2) ?
Zr1 C4 C5 C1 . . . . -67.71(16) ?
C3 C4 C5 C6 . . . . -175.1(2) ?
C7 C4 C5 C6 . . . . 2.0(4) ?
Zr1 C4 C5 C6 . . . . 118.2(2) ?
C3 C4 C5 Zr1 . . . . 66.74(16) ?
C7 C4 C5 Zr1 . . . . -116.2(2) ?
C2 C1 C5 C4 . . . . 0.0(3) ?
C10 C1 C5 C4 . . . . -166.2(2) ?
Zr1 C1 C5 C4 . . . . 65.97(16) ?
C2 C1 C5 C6 . . . . 174.0(2) ?
C10 C1 C5 C6 . . . . 7.8(4) ?
Zr1 C1 C5 C6 . . . . -120.0(2) ?
C2 C1 C5 Zr1 . . . . -65.95(17) ?
C10 C1 C5 Zr1 . . . . 127.8(2) ?
C15 C11 C12 C13 . . . . -0.4(3) ?
C20 C11 C12 C13 . . . . 170.8(2) ?
Zr1 C11 C12 C13 . . . . -67.15(16) ?
C15 C11 C12 C19 . . . . -165.0(2) ?
C20 C11 C12 C19 . . . . 6.2(4) ?
Zr1 C11 C12 C19 . . . . 128.3(2) ?
C15 C11 C12 Zr1 . . . . 66.72(16) ?
C20 C11 C12 Zr1 . . . . -122.0(2) ?
C11 C12 C13 C14 . . . . -1.1(3) ?
C19 C12 C13 C14 . . . . 162.7(2) ?
Zr1 C12 C13 C14 . . . . -67.21(16) ?
C11 C12 C13 C18 . . . . -170.0(2) ?
C19 C12 C13 C18 . . . . -6.3(4) ?
Zr1 C12 C13 C18 . . . . 123.8(2) ?
C11 C12 C13 Zr1 . . . . 66.14(16) ?
C19 C12 C13 Zr1 . . . . -130.1(3) ?
C12 C13 C14 C15 . . . . 2.2(3) ?
C18 C13 C14 C15 . . . . 171.3(2) ?
Zr1 C13 C14 C15 . . . . -64.01(16) ?
C12 C13 C14 C17 . . . . -168.3(2) ?
C18 C13 C14 C17 . . . . 0.8(4) ?
Zr1 C13 C14 C17 . . . . 125.5(2) ?
C12 C13 C14 Zr1 . . . . 66.17(16) ?
C18 C13 C14 Zr1 . . . . -124.7(2) ?
C12 C11 C15 C14 . . . . 1.8(3) ?
C20 C11 C15 C14 . . . . -169.5(2) ?
Zr1 C11 C15 C14 . . . . 68.79(16) ?
C12 C11 C15 C16 . . . . 176.1(2) ?
C20 C11 C15 C16 . . . . 4.8(4) ?
Zr1 C11 C15 C16 . . . . -116.9(2) ?
C12 C11 C15 Zr1 . . . . -67.03(16) ?
C20 C11 C15 Zr1 . . . . 121.7(2) ?
C13 C14 C15 C11 . . . . -2.4(3) ?
C17 C14 C15 C11 . . . . 168.5(2) ?
Zr1 C14 C15 C11 . . . . -67.35(16) ?
C13 C14 C15 C16 . . . . -176.8(2) ?
C17 C14 C15 C16 . . . . -5.9(4) ?
Zr1 C14 C15 C16 . . . . 118.3(2) ?
C13 C14 C15 Zr1 . . . . 64.92(16) ?
C17 C14 C15 Zr1 . . . . -124.2(2) ?
Zr1 O1 C21 C22 . . . . 116.4(8) ?
Zr1 O1 C21 C26 . . . . -64.5(9) ?
O1 C21 C22 C23 . . . . -175.9(2) ?
C26 C21 C22 C23 . . . . 5.1(3) ?
O1 C21 C22 C27 . . . . 5.8(3) ?
C26 C21 C22 C27 . . . . -173.2(2) ?
C21 C22 C23 C24 . . . . -1.7(4) ?
C27 C22 C23 C24 . . . . 176.7(2) ?
C22 C23 C24 C25 . . . . -1.7(4) ?
C22 C23 C24 C28 . . . . 178.4(2) ?
C23 C24 C25 C26 . . . . 1.7(4) ?
C28 C24 C25 C26 . . . . -178.4(2) ?
C24 C25 C26 C21 . . . . 1.6(4) ?
C24 C25 C26 C29 . . . . -177.6(2) ?
O1 C21 C26 C25 . . . . 175.9(2) ?
C22 C21 C26 C25 . . . . -5.1(3) ?
O1 C21 C26 C29 . . . . -4.9(3) ?
C22 C21 C26 C29 . . . . 174.2(2) ?
Zr1 O2 C30 O3 . . . . 7.9(3) ?
Zr1 O2 C30 B1 . . . . -169.1(2) ?
C31 O3 C30 O2 . . . . -176.3(2) ?
C31 O3 C30 B1 . . . . 1.99(18) ?
C30 O3 C31 C32 . . . . -127.0(2) ?
C30 O3 C31 B1 . . . . -1.99(18) ?
C32 C31 B1 C41 . . . . -131.6(2) ?
O3 C31 B1 C41 . . . . 116.1(2) ?
C32 C31 B1 C51 . . . . -1.9(3) ?
O3 C31 B1 C51 . . . . -114.2(2) ?
C32 C31 B1 C30 . . . . 113.9(2) ?
O3 C31 B1 C30 . . . . 1.62(14) ?
O2 C30 B1 C41 . . . . 61.8(4) ?
O3 C30 B1 C41 . . . . -115.5(2) ?
O2 C30 B1 C51 . . . . -69.2(4) ?
O3 C30 B1 C51 . . . . 113.4(2) ?
O2 C30 B1 C31 . . . . 175.5(3) ?
O3 C30 B1 C31 . . . . -1.86(17) ?
C51 B1 C41 C46 . . . . -102.1(3) ?
C31 B1 C41 C46 . . . . 31.6(3) ?
C30 B1 C41 C46 . . . . 122.6(3) ?
C51 B1 C41 C42 . . . . 72.4(3) ?
C31 B1 C41 C42 . . . . -153.9(2) ?
C30 B1 C41 C42 . . . . -62.9(3) ?
C46 C41 C42 F42 . . . . 179.2(2) ?
B1 C41 C42 F42 . . . . 4.1(3) ?
C46 C41 C42 C43 . . . . 0.6(4) ?
B1 C41 C42 C43 . . . . -174.5(2) ?
F42 C42 C43 F43 . . . . 0.3(4) ?
C41 C42 C43 F43 . . . . 178.9(2) ?
F42 C42 C43 C44 . . . . -179.2(2) ?
C41 C42 C43 C44 . . . . -0.6(4) ?
F43 C43 C44 F44 . . . . 0.6(4) ?
C42 C43 C44 F44 . . . . -180.0(2) ?
F43 C43 C44 C45 . . . . -179.4(2) ?
C42 C43 C44 C45 . . . . 0.0(4) ?
F44 C44 C45 F45 . . . . -0.7(4) ?
C43 C44 C45 F45 . . . . 179.3(2) ?
F44 C44 C45 C46 . . . . -179.6(2) ?
C43 C44 C45 C46 . . . . 0.4(4) ?
F45 C45 C46 F46 . . . . -0.8(4) ?
C44 C45 C46 F46 . . . . 178.1(2) ?
F45 C45 C46 C41 . . . . -179.3(2) ?
C44 C45 C46 C41 . . . . -0.3(4) ?
C42 C41 C46 F46 . . . . -178.5(2) ?
B1 C41 C46 F46 . . . . -3.6(4) ?
C42 C41 C46 C45 . . . . -0.2(4) ?
B1 C41 C46 C45 . . . . 174.7(2) ?
C41 B1 C51 C52 . . . . -107.1(3) ?
C31 B1 C51 C52 . . . . 119.9(2) ?
C30 B1 C51 C52 . . . . 27.6(3) ?
C41 B1 C51 C56 . . . . 66.7(3) ?
C31 B1 C51 C56 . . . . -66.3(3) ?
C30 B1 C51 C56 . . . . -158.6(2) ?
C56 C51 C52 F52 . . . . -178.84(19) ?
B1 C51 C52 F52 . . . . -4.8(3) ?
C56 C51 C52 C53 . . . . 0.8(3) ?
B1 C51 C52 C53 . . . . 174.9(2) ?
F52 C52 C53 F53 . . . . -1.2(3) ?
C51 C52 C53 F53 . . . . 179.2(2) ?
F52 C52 C53 C54 . . . . 178.62(19) ?
C51 C52 C53 C54 . . . . -1.0(3) ?
F53 C53 C54 F54 . . . . 0.3(3) ?
C52 C53 C54 F54 . . . . -179.5(2) ?
F53 C53 C54 C55 . . . . -179.6(2) ?
C52 C53 C54 C55 . . . . 0.6(3) ?
F54 C54 C55 F55 . . . . 0.2(3) ?
C53 C54 C55 F55 . . . . -179.9(2) ?
F54 C54 C55 C56 . . . . -179.9(2) ?
C53 C54 C55 C56 . . . . 0.0(4) ?
F55 C55 C56 F56 . . . . 0.4(3) ?
C54 C55 C56 F56 . . . . -179.5(2) ?
F55 C55 C56 C51 . . . . 179.7(2) ?
C54 C55 C56 C51 . . . . -0.2(4) ?
C52 C51 C56 F56 . . . . 179.15(19) ?
B1 C51 C56 F56 . . . . 4.6(3) ?
C52 C51 C56 C55 . . . . -0.2(3) ?
B1 C51 C56 C55 . . . . -174.7(2) ?
C61 C62 C63 C64 . . . . -172.6(6) ?
C62 C63 C64 C65 . . . . -57.2(6) ?
C61A C62A C63A C64A . . . . 173.(3) ?
C62A C63A C64A C65A . . . . 50.(3) ?

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

data_erk8859
_database_code_depnum_ccdc_archive 'CCDC 1832833'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H47 B F10 O2 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         899.84

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4315(6)
_cell_length_b                   17.3708(10)
_cell_length_c                   21.1666(11)
_cell_angle_alpha                110.538(2)
_cell_angle_beta                 104.768(2)
_cell_angle_gamma                97.356(2)
_cell_volume                     4017.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9628
_cell_measurement_theta_min      2.4065
_cell_measurement_theta_max      25.9729
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            62038
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_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.

One Cp* group is disordered over two positions. Several restraints (SADI,
SAME, ISOR and SIMU) were used in order to improve refinement stability.
;

_reflns_number_total             14669
_reflns_number_gt                9663
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1139
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         14669
_refine_ls_number_parameters     1161
_refine_ls_number_restraints     311
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+1.7146P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1A 0.53050(3) 0.06635(2) 0.23253(2) 0.01325(10) Uani d . . . 1.0 . .
O O1A 0.6109(2) 0.18765(17) 0.28020(13) 0.0191(6) Uani d . . . 1.0 . .
O O2A 0.3580(2) 0.08623(16) 0.19629(12) 0.0148(6) Uani d . . . 1.0 . .
B B1A 0.1572(4) 0.1024(3) 0.1488(2) 0.0189(11) Uani d . . . 1.0 . .
C C1A 0.6677(3) 0.0301(3) 0.1601(2) 0.0197(10) Uani d . . . 1.0 . .
C C2A 0.5942(4) -0.0491(3) 0.1426(2) 0.0233(10) Uani d . . . 1.0 . .
C C3A 0.4819(4) -0.0501(3) 0.1068(2) 0.0243(10) Uani d . . . 1.0 . .
C C4A 0.4879(4) 0.0286(3) 0.0986(2) 0.0261(11) Uani d . . . 1.0 . .
C C5A 0.6019(4) 0.0779(3) 0.1313(2) 0.0211(10) Uani d . . . 1.0 . .
C C6A 0.7962(4) 0.0451(3) 0.1849(2) 0.0306(11) Uani d . . . 1.0 . .
H H601 0.8202 0.0065 0.1476 0.046 Uiso calc U . R 1.0 . .
H H602 0.8212 0.0347 0.2283 0.046 Uiso calc U . R 1.0 . .
H H603 0.8309 0.1038 0.1948 0.046 Uiso calc U . R 1.0 . .
C C7A 0.6414(4) -0.1246(3) 0.1444(3) 0.0364(12) Uani d . . . 1.0 . .
H H701 0.578 -0.1729 0.1318 0.055 Uiso calc U . R 1.0 . .
H H702 0.6932 -0.1106 0.1925 0.055 Uiso calc U . R 1.0 . .
H H703 0.6835 -0.1393 0.1103 0.055 Uiso calc U . R 1.0 . .
C C8A 0.3781(4) -0.1226(3) 0.0737(2) 0.0387(13) Uani d . . . 1.0 . .
H H801 0.3633 -0.1492 0.0222 0.058 Uiso calc U . R 1.0 . .
H H802 0.3118 -0.1016 0.083 0.058 Uiso calc U . R 1.0 . .
H H803 0.3914 -0.1643 0.0944 0.058 Uiso calc U . R 1.0 . .
C C9A 0.3929(4) 0.0452(3) 0.0484(2) 0.0397(14) Uani d . . . 1.0 . .
H H901 0.4126 0.1044 0.0545 0.06 Uiso calc U . R 1.0 . .
H H902 0.3215 0.0341 0.0589 0.06 Uiso calc U . R 1.0 . .
H H903 0.3827 0.0079 -0.0009 0.06 Uiso calc U . R 1.0 . .
C C10A 0.6480(4) 0.1624(3) 0.1320(2) 0.0339(12) Uani d . . . 1.0 . .
H H10A 0.6614 0.2068 0.1792 0.051 Uiso calc U . R 1.0 . .
H H10B 0.5923 0.1732 0.0959 0.051 Uiso calc U . R 1.0 . .
H H10C 0.7202 0.1626 0.1214 0.051 Uiso calc U . R 1.0 . .
C C11A 0.4252(3) -0.0184(3) 0.2850(2) 0.0228(10) Uani d . . . 1.0 . .
C C12A 0.4647(3) 0.0672(3) 0.3377(2) 0.0201(10) Uani d . . . 1.0 . .
C C13A 0.5851(4) 0.0867(3) 0.3632(2) 0.0202(10) Uani d . . . 1.0 . .
C C14A 0.6223(4) 0.0148(3) 0.3263(2) 0.0228(10) Uani d . . . 1.0 . .
C C15A 0.5216(4) -0.0516(3) 0.2803(2) 0.0223(10) Uani d . . . 1.0 . .
C C16A 0.3020(4) -0.0667(3) 0.2494(2) 0.0317(11) Uani d . . . 1.0 . .
H H16A 0.2974 -0.1228 0.2143 0.048 Uiso calc U . R 1.0 . .
H H16B 0.259 -0.0357 0.2255 0.048 Uiso calc U . R 1.0 . .
H H16C 0.2693 -0.0731 0.2853 0.048 Uiso calc U . R 1.0 . .
C C17A 0.3856(4) 0.1173(3) 0.3659(2) 0.0333(12) Uani d . . . 1.0 . .
H H17A 0.3441 0.0877 0.3876 0.05 Uiso calc U . R 1.0 . .
H H17B 0.3308 0.1237 0.3268 0.05 Uiso calc U . R 1.0 . .
H H17C 0.4302 0.1733 0.4019 0.05 Uiso calc U . R 1.0 . .
C C18A 0.6627(4) 0.1646(3) 0.4239(2) 0.0323(11) Uani d . . . 1.0 . .
H H18A 0.6227 0.2104 0.4321 0.049 Uiso calc U . R 1.0 . .
H H18B 0.7312 0.1814 0.4125 0.049 Uiso calc U . R 1.0 . .
H H18C 0.6852 0.153 0.4669 0.049 Uiso calc U . R 1.0 . .
C C19A 0.7444(4) 0.0069(3) 0.3447(2) 0.0331(12) Uani d . . . 1.0 . .
H H19A 0.7675 0.0036 0.3914 0.05 Uiso calc U . R 1.0 . .
H H19B 0.7944 0.0565 0.3464 0.05 Uiso calc U . R 1.0 . .
H H19C 0.7507 -0.0444 0.3085 0.05 Uiso calc U . R 1.0 . .
C C20A 0.5159(4) -0.1448(3) 0.2495(3) 0.0378(12) Uani d . . . 1.0 . .
H H20A 0.4848 -0.1718 0.2769 0.057 Uiso calc U . R 1.0 . .
H H20B 0.593 -0.1534 0.2519 0.057 Uiso calc U . R 1.0 . .
H H20C 0.4661 -0.1702 0.1997 0.057 Uiso calc U . R 1.0 . .
C C21A 0.6650(3) 0.2686(3) 0.32848(19) 0.0177(9) Uani d . . . 1.0 . .
C C22A 0.7851(3) 0.2959(3) 0.3495(2) 0.0192(10) Uani d . . . 1.0 . .
C C23A 0.8390(4) 0.3774(3) 0.3979(2) 0.0232(10) Uani d . . . 1.0 . .
H H23A 0.9199 0.3951 0.4111 0.028 Uiso calc U . R 1.0 . .
C C24A 0.7794(4) 0.4354(3) 0.4285(2) 0.0224(10) Uani d . . . 1.0 . .
C C25A 0.6625(4) 0.4067(3) 0.4078(2) 0.0218(10) Uani d . . . 1.0 . .
H H25A 0.6198 0.4445 0.428 0.026 Uiso calc U . R 1.0 . .
C C26A 0.6036(3) 0.3251(3) 0.3588(2) 0.0210(10) Uani d . . . 1.0 . .
C C27A 0.8543(4) 0.2362(3) 0.3206(2) 0.0292(11) Uani d . . . 1.0 . .
H H27A 0.8482 0.2303 0.272 0.044 Uiso calc U . R 1.0 . .
H H27B 0.8253 0.1807 0.3201 0.044 Uiso calc U . R 1.0 . .
H H27C 0.9348 0.2585 0.3509 0.044 Uiso calc U . R 1.0 . .
C C28A 0.8422(4) 0.5231(3) 0.4839(2) 0.0329(11) Uani d . . . 1.0 . .
H H28A 0.7871 0.558 0.492 0.049 Uiso calc U . R 1.0 . .
H H28B 0.8976 0.5488 0.467 0.049 Uiso calc U . R 1.0 . .
H H28C 0.8827 0.5194 0.5285 0.049 Uiso calc U . R 1.0 . .
C C29A 0.4764(4) 0.3005(3) 0.3442(2) 0.0347(12) Uani d . . . 1.0 . .
H H29A 0.4605 0.3141 0.3894 0.052 Uiso calc U . R 1.0 . .
H H29B 0.4477 0.2395 0.3152 0.052 Uiso calc U . R 1.0 . .
H H29C 0.4382 0.3317 0.3183 0.052 Uiso calc U . R 1.0 . .
C C30A 0.2994(3) 0.1321(3) 0.17446(18) 0.0161(9) Uani d . . . 1.0 . .
C C31A 0.3627(3) 0.2110(3) 0.1737(2) 0.0237(10) Uani d . . . 1.0 . .
H H31A 0.4452 0.2185 0.1946 0.036 Uiso calc U . R 1.0 . .
H H31B 0.3388 0.2599 0.2017 0.036 Uiso calc U . R 1.0 . .
H H31C 0.3453 0.2063 0.1245 0.036 Uiso calc U . R 1.0 . .
C C32A 0.1131(4) 0.0044(3) 0.0924(2) 0.0259(10) Uani d . . . 1.0 . .
H H32A 0.0304 -0.0146 0.0817 0.039 Uiso calc U . R 1.0 . .
H H32B 0.1529 -0.0308 0.1129 0.039 Uiso calc U . R 1.0 . .
H H32C 0.1295 -0.0007 0.0483 0.039 Uiso calc U . R 1.0 . .
C C41A 0.0942(3) 0.1588(3) 0.1076(2) 0.0196(9) Uani d . . . 1.0 . .
C C42A 0.1149(4) 0.1625(3) 0.0473(2) 0.0263(11) Uani d . . . 1.0 . .
C C43A 0.0597(4) 0.2014(3) 0.0062(2) 0.0319(11) Uani d . . . 1.0 . .
C C44A -0.0279(4) 0.2356(3) 0.0221(2) 0.0301(11) Uani d . . . 1.0 . .
C C45A -0.0540(4) 0.2339(3) 0.0803(2) 0.0255(10) Uani d . . . 1.0 . .
C C46A 0.0064(3) 0.1970(2) 0.1216(2) 0.0192(9) Uani d . . . 1.0 . .
C C51A 0.1321(3) 0.1185(3) 0.2255(2) 0.0176(9) Uani d . . . 1.0 . .
C C52A 0.0831(3) 0.0566(3) 0.2444(2) 0.0236(10) Uani d . . . 1.0 . .
C C53A 0.0690(4) 0.0727(3) 0.3100(3) 0.0328(12) Uani d . . . 1.0 . .
C C54A 0.1024(4) 0.1528(4) 0.3604(2) 0.0342(13) Uani d . . . 1.0 . .
C C55A 0.1490(4) 0.2180(3) 0.3460(2) 0.0318(12) Uani d . . . 1.0 . .
C C56A 0.1625(3) 0.1999(3) 0.2794(2) 0.0216(10) Uani d . . . 1.0 . .
F F42A 0.1952(2) 0.12526(17) 0.02404(12) 0.0377(7) Uani d . . . 1.0 . .
F F43A 0.0879(3) 0.20158(19) -0.05118(13) 0.0505(8) Uani d . . . 1.0 . .
F F44A -0.0845(2) 0.27290(18) -0.01746(14) 0.0499(8) Uani d . . . 1.0 . .
F F45A -0.1387(2) 0.26921(16) 0.09811(13) 0.0359(7) Uani d . . . 1.0 . .
F F46A -0.02856(19) 0.19954(15) 0.17793(12) 0.0262(6) Uani d . . . 1.0 . .
F F52A 0.0455(2) -0.02566(16) 0.19784(13) 0.0328(6) Uani d . . . 1.0 . .
F F53A 0.0194(2) 0.0081(2) 0.32273(15) 0.0505(8) Uani d . . . 1.0 . .
F F54A 0.0873(3) 0.1693(2) 0.42461(14) 0.0596(10) Uani d . . . 1.0 . .
F F55A 0.1785(2) 0.29824(18) 0.39378(13) 0.0475(8) Uani d . . . 1.0 . .
F F56A 0.20617(19) 0.26625(15) 0.26695(12) 0.0292(6) Uani d . . . 1.0 . .
O O1B 0.9145(2) 0.26175(17) 0.66612(13) 0.0206(7) Uani d . . . 1.0 . .
O O2B 0.8564(2) 0.42413(17) 0.76087(13) 0.0176(6) Uani d . . . 1.0 . .
B B1B 0.6778(4) 0.4533(3) 0.7950(2) 0.0213(11) Uani d . . . 1.0 . .
C C1B 0.9994(4) 0.5010(3) 0.6870(2) 0.0216(10) Uani d . . . 1.0 . .
C C2B 1.1131(4) 0.4935(3) 0.7048(2) 0.0224(10) Uani d . . . 1.0 . .
C C3B 1.1160(3) 0.4117(3) 0.6558(2) 0.0216(10) Uani d . . . 1.0 . .
C C4B 1.0029(3) 0.3722(3) 0.6076(2) 0.0189(9) Uani d . . . 1.0 . .
C C5B 0.9308(3) 0.4250(3) 0.6286(2) 0.0190(10) Uani d . . . 1.0 . .
C C6B 0.9636(4) 0.5827(3) 0.7136(2) 0.0325(12) Uani d . . . 1.0 . .
H H611 1.0167 0.6196 0.7611 0.049 Uiso calc U . R 1.0 . .
H H612 0.8859 0.5709 0.7161 0.049 Uiso calc U . R 1.0 . .
H H613 0.9647 0.6109 0.6809 0.049 Uiso calc U . R 1.0 . .
C C7B 1.2163(4) 0.5651(3) 0.7534(2) 0.0374(12) Uani d . . . 1.0 . .
H H711 1.2268 0.6053 0.7313 0.056 Uiso calc U . R 1.0 . .
H H712 1.2845 0.5424 0.7612 0.056 Uiso calc U . R 1.0 . .
H H713 1.2047 0.594 0.7991 0.056 Uiso calc U . R 1.0 . .
C C8B 1.2222(4) 0.3840(3) 0.6463(2) 0.0369(13) Uani d . . . 1.0 . .
H H811 1.2191 0.3284 0.6485 0.055 Uiso calc U . R 1.0 . .
H H812 1.2896 0.4252 0.6843 0.055 Uiso calc U . R 1.0 . .
H H813 1.2272 0.3803 0.5999 0.055 Uiso calc U . R 1.0 . .
C C9B 0.9674(4) 0.2939(3) 0.5405(2) 0.0306(11) Uani d . . . 1.0 . .
H H911 0.9071 0.2526 0.5415 0.046 Uiso calc U . R 1.0 . .
H H912 1.0336 0.2697 0.5364 0.046 Uiso calc U . R 1.0 . .
H H913 0.9383 0.3082 0.4994 0.046 Uiso calc U . R 1.0 . .
C C10B 0.8052(3) 0.4073(3) 0.5915(2) 0.0286(11) Uani d . . . 1.0 . .
H H10D 0.7879 0.3737 0.5404 0.043 Uiso calc U . R 1.0 . .
H H10E 0.7825 0.4609 0.5982 0.043 Uiso calc U . R 1.0 . .
H H10F 0.7627 0.3756 0.6114 0.043 Uiso calc U . R 1.0 . .
Zr Zr1B 1.00104(3) 0.37874(3) 0.73015(2) 0.01515(11) Uani d . . D 1.0 . .
C C11B 1.1559(9) 0.3230(7) 0.7949(4) 0.018(2) Uani d U P D 0.573(9) A 1
C C12B 1.0569(9) 0.3028(5) 0.8119(5) 0.019(2) Uani d U P D 0.573(9) A 1
C C13B 1.0381(9) 0.3793(7) 0.8551(5) 0.019(3) Uani d U P D 0.573(9) A 1
C C14B 1.1233(9) 0.4480(6) 0.8635(5) 0.019(3) Uani d U P D 0.573(9) A 1
C C15B 1.1976(6) 0.4120(7) 0.8277(5) 0.020(2) Uani d U P D 0.573(9) A 1
C C16B 1.2196(9) 0.2595(6) 0.7645(4) 0.044(3) Uani d U P D 0.573(9) A 1
H H16D 1.2856 0.2879 0.757 0.066 Uiso calc U P R 0.573(9) A 1
H H16E 1.2463 0.2332 0.7978 0.066 Uiso calc U P R 0.573(9) A 1
H H16F 1.1686 0.2158 0.7189 0.066 Uiso calc U P R 0.573(9) A 1
C C17B 0.9870(9) 0.2173(5) 0.7948(5) 0.048(3) Uani d U P D 0.573(9) A 1
H H17D 0.9229 0.2234 0.8136 0.073 Uiso calc U P R 0.573(9) A 1
H H17E 0.9573 0.1855 0.7429 0.073 Uiso calc U P R 0.573(9) A 1
H H17F 1.035 0.1867 0.8165 0.073 Uiso calc U P R 0.573(9) A 1
C C18B 0.9535(9) 0.3884(8) 0.8946(6) 0.049(3) Uani d U P D 0.573(9) A 1
H H18D 0.9587 0.4487 0.9203 0.074 Uiso calc U P R 0.573(9) A 1
H H18E 0.876 0.3609 0.8607 0.074 Uiso calc U P R 0.573(9) A 1
H H18F 0.9702 0.3617 0.9286 0.074 Uiso calc U P R 0.573(9) A 1
C C19B 1.1553(9) 0.5382(5) 0.9173(4) 0.034(3) Uani d U P D 0.573(9) A 1
H H19D 1.0916 0.55 0.9355 0.051 Uiso calc U P R 0.573(9) A 1
H H19E 1.2235 0.5466 0.9568 0.051 Uiso calc U P R 0.573(9) A 1
H H19F 1.1716 0.5766 0.8945 0.051 Uiso calc U P R 0.573(9) A 1
C C20B 1.3192(7) 0.4555(7) 0.8403(5) 0.041(3) Uani d U P D 0.573(9) A 1
H H20D 1.3521 0.4168 0.8087 0.061 Uiso calc U P R 0.573(9) A 1
H H20E 1.3191 0.5065 0.8304 0.061 Uiso calc U P R 0.573(9) A 1
H H20F 1.3652 0.4712 0.89 0.061 Uiso calc U P R 0.573(9) A 1
C C11D 1.1901(8) 0.3786(10) 0.8151(7) 0.020(3) Uani d U P D 0.427(9) A 2
C C12D 1.1151(12) 0.3005(7) 0.7952(6) 0.019(3) Uani d U P D 0.427(9) A 2
C C13D 1.0234(10) 0.3144(7) 0.8230(6) 0.015(3) Uani d U P D 0.427(9) A 2
C C14D 1.0439(12) 0.4027(8) 0.8616(6) 0.016(4) Uani d U P D 0.427(9) A 2
C C15D 1.1464(12) 0.4422(9) 0.8568(7) 0.019(4) Uani d U P D 0.427(9) A 2
C C16D 1.3104(9) 0.3929(11) 0.8125(8) 0.057(4) Uani d U P D 0.427(9) A 2
H H16G 1.343 0.4537 0.8296 0.086 Uiso calc U P R 0.427(9) A 2
H H16H 1.3571 0.3699 0.843 0.086 Uiso calc U P R 0.427(9) A 2
H H16I 1.3095 0.3643 0.7633 0.086 Uiso calc U P R 0.427(9) A 2
C C17D 1.1343(14) 0.2135(8) 0.7617(6) 0.055(4) Uani d U P D 0.427(9) A 2
H H17G 1.0671 0.1706 0.7536 0.082 Uiso calc U P R 0.427(9) A 2
H H17H 1.1462 0.2059 0.7161 0.082 Uiso calc U P R 0.427(9) A 2
H H17I 1.202 0.2073 0.7936 0.082 Uiso calc U P R 0.427(9) A 2
C C18D 0.9253(9) 0.2472(7) 0.8145(6) 0.035(3) Uani d U P D 0.427(9) A 2
H H18G 0.9323 0.1914 0.7851 0.053 Uiso calc U P R 0.427(9) A 2
H H18H 0.9269 0.2489 0.8615 0.053 Uiso calc U P R 0.427(9) A 2
H H18I 0.8527 0.2574 0.7915 0.053 Uiso calc U P R 0.427(9) A 2
C C19D 0.9844(13) 0.4399(9) 0.9140(8) 0.047(4) Uani d U P D 0.427(9) A 2
H H19G 0.9151 0.3982 0.9048 0.07 Uiso calc U P R 0.427(9) A 2
H H19H 1.0357 0.4554 0.9625 0.07 Uiso calc U P R 0.427(9) A 2
H H19I 0.9633 0.4905 0.9092 0.07 Uiso calc U P R 0.427(9) A 2
C C20D 1.2111(12) 0.5336(7) 0.9015(6) 0.040(4) Uani d U P D 0.427(9) A 2
H H20G 1.2793 0.5456 0.8881 0.061 Uiso calc U P R 0.427(9) A 2
H H20H 1.1615 0.5709 0.8931 0.061 Uiso calc U P R 0.427(9) A 2
H H20I 1.2343 0.5433 0.952 0.061 Uiso calc U P R 0.427(9) A 2
C C21B 0.8575(4) 0.1802(3) 0.6211(2) 0.0211(10) Uani d . . . 1.0 . .
C C22B 0.9134(4) 0.1217(3) 0.5861(2) 0.0258(11) Uani d . . . 1.0 . .
C C23B 0.8481(4) 0.0403(3) 0.5405(2) 0.0325(12) Uani d . . . 1.0 . .
H H23B 0.8856 0.0006 0.5169 0.039 Uiso calc U . R 1.0 . .
C C24B 0.7328(5) 0.0140(3) 0.5277(2) 0.0363(12) Uani d . . . 1.0 . .
C C25B 0.6799(4) 0.0733(3) 0.5637(2) 0.0332(12) Uani d . . . 1.0 . .
H H25B 0.6003 0.0568 0.5564 0.04 Uiso calc U . R 1.0 . .
C C26B 0.7400(4) 0.1559(3) 0.6099(2) 0.0227(10) Uani d . . . 1.0 . .
C C27B 1.0389(4) 0.1446(3) 0.5946(2) 0.0407(13) Uani d . . . 1.0 . .
H H27D 1.0792 0.1101 0.6156 0.061 Uiso calc U . R 1.0 . .
H H27E 1.0713 0.2047 0.6258 0.061 Uiso calc U . R 1.0 . .
H H27F 1.0479 0.134 0.5478 0.061 Uiso calc U . R 1.0 . .
C C28B 0.6646(5) -0.0733(3) 0.4754(3) 0.0553(16) Uani d . . . 1.0 . .
H H28D 0.6306 -0.0721 0.4287 0.083 Uiso calc U . R 1.0 . .
H H28E 0.6036 -0.0923 0.492 0.083 Uiso calc U . R 1.0 . .
H H28F 0.7151 -0.1125 0.4714 0.083 Uiso calc U . R 1.0 . .
C C29B 0.6807(4) 0.2185(3) 0.6465(2) 0.0318(11) Uani d . . . 1.0 . .
H H29D 0.6008 0.1902 0.6358 0.048 Uiso calc U . R 1.0 . .
H H29E 0.6828 0.2643 0.6295 0.048 Uiso calc U . R 1.0 . .
H H29F 0.7195 0.2421 0.6981 0.048 Uiso calc U . R 1.0 . .
C C30B 0.8133(4) 0.4776(3) 0.7977(2) 0.0228(10) Uani d . . . 1.0 . .
C C31B 0.8890(3) 0.5646(3) 0.8450(2) 0.0252(10) Uani d . . . 1.0 . .
H H31D 0.9645 0.5681 0.8385 0.038 Uiso calc U . R 1.0 . .
H H31E 0.8975 0.5755 0.8949 0.038 Uiso calc U . R 1.0 . .
H H31F 0.8542 0.607 0.8324 0.038 Uiso calc U . R 1.0 . .
C C32B 0.6605(4) 0.3748(3) 0.8203(2) 0.0283(11) Uani d . . . 1.0 . .
H H32D 0.5807 0.3596 0.8184 0.042 Uiso calc U . R 1.0 . .
H H32E 0.7114 0.3921 0.8691 0.042 Uiso calc U . R 1.0 . .
H H32F 0.679 0.3258 0.7884 0.042 Uiso calc U . R 1.0 . .
C C41B 0.5984(3) 0.4275(3) 0.7120(2) 0.0197(10) Uani d . . . 1.0 . .
C C42B 0.6175(3) 0.4806(3) 0.6770(2) 0.0218(10) Uani d . . . 1.0 . .
C C43B 0.5590(4) 0.4638(3) 0.6075(2) 0.0271(11) Uani d . . . 1.0 . .
C C44B 0.4746(4) 0.3917(3) 0.5679(2) 0.0283(11) Uani d . . . 1.0 . .
C C45B 0.4490(4) 0.3375(3) 0.5985(2) 0.0292(11) Uani d . . . 1.0 . .
C C46B 0.5099(4) 0.3567(3) 0.6685(2) 0.0263(11) Uani d . . . 1.0 . .
C C51B 0.6460(4) 0.5343(3) 0.8516(2) 0.0244(10) Uani d . . . 1.0 . .
C C52B 0.5628(3) 0.5768(3) 0.8346(2) 0.0231(10) Uani d . . . 1.0 . .
C C53B 0.5327(4) 0.6386(3) 0.8832(2) 0.0285(11) Uani d . . . 1.0 . .
C C54B 0.5862(4) 0.6625(3) 0.9541(2) 0.0396(13) Uani d . . . 1.0 . .
C C55B 0.6702(4) 0.6259(3) 0.9758(2) 0.0418(14) Uani d . . . 1.0 . .
C C56B 0.6973(4) 0.5638(3) 0.9247(2) 0.0328(12) Uani d . . . 1.0 . .
F F42B 0.6978(2) 0.55457(16) 0.71415(13) 0.0320(6) Uani d . . . 1.0 . .
F F43B 0.5865(2) 0.51791(18) 0.57763(13) 0.0397(7) Uani d . . . 1.0 . .
F F44B 0.4155(2) 0.37451(19) 0.49993(13) 0.0492(8) Uani d . . . 1.0 . .
F F45B 0.3643(2) 0.26717(17) 0.56051(15) 0.0490(8) Uani d . . . 1.0 . .
F F46B 0.4746(2) 0.29962(16) 0.69448(14) 0.0393(7) Uani d . . . 1.0 . .
F F52B 0.5012(2) 0.55737(16) 0.76531(12) 0.0324(6) Uani d . . . 1.0 . .
F F53B 0.4486(2) 0.67523(16) 0.86158(14) 0.0413(7) Uani d . . . 1.0 . .
F F54B 0.5547(3) 0.7223(2) 1.00234(15) 0.0684(10) Uani d . . . 1.0 . .
F F55B 0.7232(3) 0.6480(2) 1.04550(14) 0.0644(10) Uani d . . . 1.0 . .
F F56B 0.7823(2) 0.53011(18) 0.95139(13) 0.0431(7) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1A O1A . 1.978(3) ?
Zr1A O2A . 2.200(2) ?
Zr1A C14A . 2.530(4) ?
Zr1A C11A . 2.552(4) ?
Zr1A C12A . 2.556(4) ?
Zr1A C13A . 2.556(4) ?
Zr1A C1A . 2.566(4) ?
Zr1A C4A . 2.567(4) ?
Zr1A C3A . 2.575(4) ?
Zr1A C5A . 2.579(4) ?
Zr1A C15A . 2.586(4) ?
Zr1A C2A . 2.601(4) ?
O1A C21A . 1.369(5) ?
O2A C30A . 1.271(4) ?
B1A C32A . 1.620(6) ?
B1A C30A . 1.663(6) ?
B1A C51A . 1.666(6) ?
B1A C41A . 1.669(6) ?
C1A C5A . 1.415(5) ?
C1A C2A . 1.419(6) ?
C1A C6A . 1.506(6) ?
C2A C3A . 1.403(5) ?
C2A C7A . 1.512(5) ?
C3A C4A . 1.431(6) ?
C3A C8A . 1.499(6) ?
C4A C5A . 1.412(6) ?
C4A C9A . 1.508(5) ?
C5A C10A . 1.500(6) ?
C6A H601 . 0.98 ?
C6A H602 . 0.98 ?
C6A H603 . 0.98 ?
C7A H701 . 0.98 ?
C7A H702 . 0.98 ?
C7A H703 . 0.98 ?
C8A H801 . 0.98 ?
C8A H802 . 0.98 ?
C8A H803 . 0.98 ?
C9A H901 . 0.98 ?
C9A H902 . 0.98 ?
C9A H903 . 0.98 ?
C10A H10A . 0.98 ?
C10A H10B . 0.98 ?
C10A H10C . 0.98 ?
C11A C15A . 1.406(5) ?
C11A C12A . 1.437(6) ?
C11A C16A . 1.501(6) ?
C12A C13A . 1.406(6) ?
C12A C17A . 1.494(5) ?
C13A C14A . 1.426(5) ?
C13A C18A . 1.491(6) ?
C14A C15A . 1.437(6) ?
C14A C19A . 1.504(5) ?
C15A C20A . 1.503(6) ?
C16A H16A . 0.98 ?
C16A H16B . 0.98 ?
C16A H16C . 0.98 ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A H20A . 0.98 ?
C20A H20B . 0.98 ?
C20A H20C . 0.98 ?
C21A C26A . 1.399(5) ?
C21A C22A . 1.408(5) ?
C22A C23A . 1.376(6) ?
C22A C27A . 1.498(5) ?
C23A C24A . 1.400(5) ?
C23A H23A . 0.95 ?
C24A C25A . 1.375(6) ?
C24A C28A . 1.510(6) ?
C25A C26A . 1.392(6) ?
C25A H25A . 0.95 ?
C26A C29A . 1.504(6) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C30A C31A . 1.497(6) ?
C31A H31A . 0.98 ?
C31A H31B . 0.98 ?
C31A H31C . 0.98 ?
C32A H32A . 0.98 ?
C32A H32B . 0.98 ?
C32A H32C . 0.98 ?
C41A C42A . 1.385(5) ?
C41A C46A . 1.390(5) ?
C42A F42A . 1.360(4) ?
C42A C43A . 1.383(6) ?
C43A F43A . 1.348(5) ?
C43A C44A . 1.366(6) ?
C44A F44A . 1.347(4) ?
C44A C45A . 1.360(6) ?
C45A F45A . 1.354(4) ?
C45A C46A . 1.385(5) ?
C46A F46A . 1.357(4) ?
C51A C52A . 1.393(6) ?
C51A C56A . 1.398(5) ?
C52A F52A . 1.356(5) ?
C52A C53A . 1.380(6) ?
C53A F53A . 1.353(5) ?
C53A C54A . 1.353(7) ?
C54A F54A . 1.354(5) ?
C54A C55A . 1.368(7) ?
C55A F55A . 1.338(5) ?
C55A C56A . 1.393(6) ?
C56A F56A . 1.349(5) ?
O1B C21B . 1.366(5) ?
O1B Zr1B . 1.972(3) ?
O2B C30B . 1.261(4) ?
O2B Zr1B . 2.209(2) ?
B1B C32B . 1.639(6) ?
B1B C41B . 1.648(6) ?
B1B C51B . 1.665(6) ?
B1B C30B . 1.665(6) ?
C1B C2B . 1.402(5) ?
C1B C5B . 1.423(6) ?
C1B C6B . 1.504(5) ?
C1B Zr1B . 2.590(4) ?
C2B C3B . 1.447(6) ?
C2B C7B . 1.507(6) ?
C2B Zr1B . 2.573(4) ?
C3B C4B . 1.421(6) ?
C3B C8B . 1.498(5) ?
C3B Zr1B . 2.533(4) ?
C4B C5B . 1.404(5) ?
C4B C9B . 1.495(5) ?
C4B Zr1B . 2.563(4) ?
C5B C10B . 1.494(5) ?
C5B Zr1B . 2.543(4) ?
C6B H611 . 0.98 ?
C6B H612 . 0.98 ?
C6B H613 . 0.98 ?
C7B H711 . 0.98 ?
C7B H712 . 0.98 ?
C7B H713 . 0.98 ?
C8B H811 . 0.98 ?
C8B H812 . 0.98 ?
C8B H813 . 0.98 ?
C9B H911 . 0.98 ?
C9B H912 . 0.98 ?
C9B H913 . 0.98 ?
C10B H10D . 0.98 ?
C10B H10E . 0.98 ?
C10B H10F . 0.98 ?
Zr1B C12B . 2.537(8) ?
Zr1B C13D . 2.554(10) ?
Zr1B C12D . 2.562(9) ?
Zr1B C13B . 2.563(8) ?
Zr1B C14D . 2.564(11) ?
Zr1B C11B . 2.566(7) ?
Zr1B C11D . 2.571(10) ?
C11B C12B . 1.403(10) ?
C11B C15B . 1.414(12) ?
C11B C16B . 1.497(8) ?
C12B C13B . 1.412(10) ?
C12B C17B . 1.492(9) ?
C13B C14B . 1.418(10) ?
C13B C18B . 1.493(10) ?
C14B C15B . 1.411(11) ?
C14B C19B . 1.506(9) ?
C15B C20B . 1.513(9) ?
C16B H16D . 0.98 ?
C16B H16E . 0.98 ?
C16B H16F . 0.98 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B H20D . 0.98 ?
C20B H20E . 0.98 ?
C20B H20F . 0.98 ?
C11D C12D . 1.401(11) ?
C11D C15D . 1.418(16) ?
C11D C16D . 1.502(11) ?
C12D C13D . 1.419(11) ?
C12D C17D . 1.507(11) ?
C13D C14D . 1.414(11) ?
C13D C18D . 1.505(11) ?
C14D C15D . 1.412(12) ?
C14D C19D . 1.495(11) ?
C15D C20D . 1.514(11) ?
C16D H16G . 0.98 ?
C16D H16H . 0.98 ?
C16D H16I . 0.98 ?
C17D H17G . 0.98 ?
C17D H17H . 0.98 ?
C17D H17I . 0.98 ?
C18D H18G . 0.98 ?
C18D H18H . 0.98 ?
C18D H18I . 0.98 ?
C19D H19G . 0.98 ?
C19D H19H . 0.98 ?
C19D H19I . 0.98 ?
C20D H20G . 0.98 ?
C20D H20H . 0.98 ?
C20D H20I . 0.98 ?
C21B C26B . 1.402(6) ?
C21B C22B . 1.407(5) ?
C22B C23B . 1.392(6) ?
C22B C27B . 1.509(6) ?
C23B C24B . 1.372(7) ?
C23B H23B . 0.95 ?
C24B C25B . 1.397(6) ?
C24B C28B . 1.503(6) ?
C25B C26B . 1.394(6) ?
C25B H25B . 0.95 ?
C26B C29B . 1.493(5) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C30B C31B . 1.505(6) ?
C31B H31D . 0.98 ?
C31B H31E . 0.98 ?
C31B H31F . 0.98 ?
C32B H32D . 0.98 ?
C32B H32E . 0.98 ?
C32B H32F . 0.98 ?
C41B C46B . 1.383(6) ?
C41B C42B . 1.404(6) ?
C42B F42B . 1.353(5) ?
C42B C43B . 1.370(6) ?
C43B F43B . 1.357(5) ?
C43B C44B . 1.360(6) ?
C44B F44B . 1.343(5) ?
C44B C45B . 1.364(6) ?
C45B F45B . 1.341(5) ?
C45B C46B . 1.377(6) ?
C46B F46B . 1.369(5) ?
C51B C56B . 1.385(6) ?
C51B C52B . 1.391(5) ?
C52B F52B . 1.366(4) ?
C52B C53B . 1.370(5) ?
C53B F53B . 1.355(4) ?
C53B C54B . 1.361(6) ?
C54B C55B . 1.356(6) ?
C54B F54B . 1.357(5) ?
C55B F55B . 1.341(5) ?
C55B C56B . 1.381(6) ?
C56B F56B . 1.365(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Zr1A O2A . . 96.11(10) ?
O1A Zr1A C14A . . 100.21(13) ?
O2A Zr1A C14A . . 132.33(11) ?
O1A Zr1A C11A . . 126.39(12) ?
O2A Zr1A C11A . . 80.57(11) ?
C14A Zr1A C11A . . 53.84(13) ?
O1A Zr1A C12A . . 93.74(12) ?
O2A Zr1A C12A . . 80.96(10) ?
C14A Zr1A C12A . . 53.66(12) ?
C11A Zr1A C12A . . 32.68(13) ?
O1A Zr1A C13A . . 79.31(12) ?
O2A Zr1A C13A . . 110.64(11) ?
C14A Zr1A C13A . . 32.57(12) ?
C11A Zr1A C13A . . 53.57(14) ?
C12A Zr1A C13A . . 31.93(12) ?
O1A Zr1A C1A . . 92.71(12) ?
O2A Zr1A C1A . . 127.44(11) ?
C14A Zr1A C1A . . 96.26(12) ?
C11A Zr1A C1A . . 131.45(13) ?
C12A Zr1A C1A . . 149.91(12) ?
C13A Zr1A C1A . . 121.91(12) ?
O1A Zr1A C4A . . 105.53(13) ?
O2A Zr1A C4A . . 75.24(11) ?
C14A Zr1A C4A . . 139.66(13) ?
C11A Zr1A C4A . . 124.45(15) ?
C12A Zr1A C4A . . 150.65(14) ?
C13A Zr1A C4A . . 172.23(13) ?
C1A Zr1A C4A . . 52.55(12) ?
O1A Zr1A C3A . . 135.16(13) ?
O2A Zr1A C3A . . 86.82(11) ?
C14A Zr1A C3A . . 110.52(14) ?
C11A Zr1A C3A . . 98.29(14) ?
C12A Zr1A C3A . . 130.69(14) ?
C13A Zr1A C3A . . 140.90(14) ?
C1A Zr1A C3A . . 53.14(13) ?
C4A Zr1A C3A . . 32.31(13) ?
O1A Zr1A C5A . . 81.98(12) ?
O2A Zr1A C5A . . 98.71(11) ?
C14A Zr1A C5A . . 127.68(12) ?
C11A Zr1A C5A . . 151.63(14) ?
C12A Zr1A C5A . . 175.65(14) ?
C13A Zr1A C5A . . 146.53(14) ?
C1A Zr1A C5A . . 31.92(12) ?
C4A Zr1A C5A . . 31.85(13) ?
C3A Zr1A C5A . . 53.49(14) ?
O1A Zr1A C15A . . 131.17(12) ?
O2A Zr1A C15A . . 110.01(12) ?
C14A Zr1A C15A . . 32.61(13) ?
C11A Zr1A C15A . . 31.75(12) ?
C12A Zr1A C15A . . 53.12(12) ?
C13A Zr1A C15A . . 53.33(13) ?
C1A Zr1A C15A . . 101.95(12) ?
C4A Zr1A C15A . . 120.42(14) ?
C3A Zr1A C15A . . 88.15(14) ?
C5A Zr1A C15A . . 130.62(12) ?
O1A Zr1A C2A . . 124.50(12) ?
O2A Zr1A C2A . . 118.26(11) ?
C14A Zr1A C2A . . 87.75(13) ?
C11A Zr1A C2A . . 102.58(14) ?
C12A Zr1A C2A . . 131.37(13) ?
C13A Zr1A C2A . . 120.21(12) ?
C1A Zr1A C2A . . 31.87(13) ?
C4A Zr1A C2A . . 52.06(12) ?
C3A Zr1A C2A . . 31.45(12) ?
C5A Zr1A C2A . . 52.56(13) ?
C15A Zr1A C2A . . 78.32(13) ?
C21A O1A Zr1A . . 165.3(2) ?
C30A O2A Zr1A . . 146.0(3) ?
C32A B1A C30A . . 110.0(3) ?
C32A B1A C51A . . 113.5(4) ?
C30A B1A C51A . . 102.6(3) ?
C32A B1A C41A . . 106.6(3) ?
C30A B1A C41A . . 112.2(3) ?
C51A B1A C41A . . 112.2(3) ?
C5A C1A C2A . . 108.1(4) ?
C5A C1A C6A . . 127.3(4) ?
C2A C1A C6A . . 122.2(4) ?
C5A C1A Zr1A . . 74.5(2) ?
C2A C1A Zr1A . . 75.4(2) ?
C6A C1A Zr1A . . 129.9(3) ?
C3A C2A C1A . . 109.1(4) ?
C3A C2A C7A . . 127.1(4) ?
C1A C2A C7A . . 121.4(4) ?
C3A C2A Zr1A . . 73.2(2) ?
C1A C2A Zr1A . . 72.7(2) ?
C7A C2A Zr1A . . 134.0(3) ?
C2A C3A C4A . . 106.3(4) ?
C2A C3A C8A . . 127.7(4) ?
C4A C3A C8A . . 125.4(4) ?
C2A C3A Zr1A . . 75.3(2) ?
C4A C3A Zr1A . . 73.5(2) ?
C8A C3A Zr1A . . 123.0(3) ?
C5A C4A C3A . . 109.3(4) ?
C5A C4A C9A . . 125.7(4) ?
C3A C4A C9A . . 123.5(4) ?
C5A C4A Zr1A . . 74.5(2) ?
C3A C4A Zr1A . . 74.2(2) ?
C9A C4A Zr1A . . 128.6(2) ?
C4A C5A C1A . . 107.0(4) ?
C4A C5A C10A . . 127.3(4) ?
C1A C5A C10A . . 125.6(4) ?
C4A C5A Zr1A . . 73.6(2) ?
C1A C5A Zr1A . . 73.6(2) ?
C10A C5A Zr1A . . 121.1(3) ?
C1A C6A H601 . . 109.5 ?
C1A C6A H602 . . 109.5 ?
H601 C6A H602 . . 109.5 ?
C1A C6A H603 . . 109.5 ?
H601 C6A H603 . . 109.5 ?
H602 C6A H603 . . 109.5 ?
C2A C7A H701 . . 109.5 ?
C2A C7A H702 . . 109.5 ?
H701 C7A H702 . . 109.5 ?
C2A C7A H703 . . 109.5 ?
H701 C7A H703 . . 109.5 ?
H702 C7A H703 . . 109.5 ?
C3A C8A H801 . . 109.5 ?
C3A C8A H802 . . 109.5 ?
H801 C8A H802 . . 109.5 ?
C3A C8A H803 . . 109.5 ?
H801 C8A H803 . . 109.5 ?
H802 C8A H803 . . 109.5 ?
C4A C9A H901 . . 109.5 ?
C4A C9A H902 . . 109.5 ?
H901 C9A H902 . . 109.5 ?
C4A C9A H903 . . 109.5 ?
H901 C9A H903 . . 109.5 ?
H902 C9A H903 . . 109.5 ?
C5A C10A H10A . . 109.5 ?
C5A C10A H10B . . 109.5 ?
H10A C10A H10B . . 109.5 ?
C5A C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
C15A C11A C12A . . 107.9(4) ?
C15A C11A C16A . . 126.4(4) ?
C12A C11A C16A . . 125.2(4) ?
C15A C11A Zr1A . . 75.4(2) ?
C12A C11A Zr1A . . 73.8(2) ?
C16A C11A Zr1A . . 123.1(3) ?
C13A C12A C11A . . 108.1(3) ?
C13A C12A C17A . . 128.4(4) ?
C11A C12A C17A . . 122.8(4) ?
C13A C12A Zr1A . . 74.0(2) ?
C11A C12A Zr1A . . 73.5(2) ?
C17A C12A Zr1A . . 125.9(3) ?
C12A C13A C14A . . 108.3(4) ?
C12A C13A C18A . . 127.1(4) ?
C14A C13A C18A . . 124.3(4) ?
C12A C13A Zr1A . . 74.0(2) ?
C14A C13A Zr1A . . 72.7(2) ?
C18A C13A Zr1A . . 124.3(3) ?
C13A C14A C15A . . 107.4(3) ?
C13A C14A C19A . . 124.3(4) ?
C15A C14A C19A . . 127.2(4) ?
C13A C14A Zr1A . . 74.7(2) ?
C15A C14A Zr1A . . 75.8(2) ?
C19A C14A Zr1A . . 124.6(3) ?
C11A C15A C14A . . 108.0(4) ?
C11A C15A C20A . . 123.5(4) ?
C14A C15A C20A . . 126.3(4) ?
C11A C15A Zr1A . . 72.8(2) ?
C14A C15A Zr1A . . 71.5(2) ?
C20A C15A Zr1A . . 134.6(3) ?
C11A C16A H16A . . 109.5 ?
C11A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C11A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C12A C17A H17A . . 109.5 ?
C12A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C12A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C13A C18A H18A . . 109.5 ?
C13A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C13A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C14A C19A H19A . . 109.5 ?
C14A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C14A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C15A C20A H20A . . 109.5 ?
C15A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
C15A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
O1A C21A C26A . . 121.3(4) ?
O1A C21A C22A . . 119.9(3) ?
C26A C21A C22A . . 118.8(4) ?
C23A C22A C21A . . 119.7(4) ?
C23A C22A C27A . . 120.0(4) ?
C21A C22A C27A . . 120.3(4) ?
C22A C23A C24A . . 122.7(4) ?
C22A C23A H23A . . 118.6 ?
C24A C23A H23A . . 118.6 ?
C25A C24A C23A . . 116.4(4) ?
C25A C24A C28A . . 122.5(4) ?
C23A C24A C28A . . 121.1(4) ?
C24A C25A C26A . . 123.3(4) ?
C24A C25A H25A . . 118.4 ?
C26A C25A H25A . . 118.4 ?
C25A C26A C21A . . 119.2(4) ?
C25A C26A C29A . . 117.7(3) ?
C21A C26A C29A . . 123.0(4) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C24A C28A H28A . . 109.5 ?
C24A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C24A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
O2A C30A C31A . . 117.9(3) ?
O2A C30A B1A . . 118.8(4) ?
C31A C30A B1A . . 123.3(3) ?
C30A C31A H31A . . 109.5 ?
C30A C31A H31B . . 109.5 ?
H31A C31A H31B . . 109.5 ?
C30A C31A H31C . . 109.5 ?
H31A C31A H31C . . 109.5 ?
H31B C31A H31C . . 109.5 ?
B1A C32A H32A . . 109.5 ?
B1A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
B1A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
C42A C41A C46A . . 111.8(3) ?
C42A C41A B1A . . 121.5(3) ?
C46A C41A B1A . . 126.1(3) ?
F42A C42A C43A . . 114.5(4) ?
F42A C42A C41A . . 119.8(3) ?
C43A C42A C41A . . 125.7(4) ?
F43A C43A C44A . . 120.4(4) ?
F43A C43A C42A . . 120.4(4) ?
C44A C43A C42A . . 119.1(4) ?
F44A C44A C45A . . 120.7(4) ?
F44A C44A C43A . . 120.6(4) ?
C45A C44A C43A . . 118.6(4) ?
F45A C45A C44A . . 119.6(4) ?
F45A C45A C46A . . 120.1(4) ?
C44A C45A C46A . . 120.3(4) ?
F46A C46A C45A . . 114.2(3) ?
F46A C46A C41A . . 121.4(3) ?
C45A C46A C41A . . 124.4(4) ?
C52A C51A C56A . . 113.0(4) ?
C52A C51A B1A . . 126.3(4) ?
C56A C51A B1A . . 120.7(4) ?
F52A C52A C53A . . 114.9(4) ?
F52A C52A C51A . . 121.1(3) ?
C53A C52A C51A . . 124.1(4) ?
F53A C53A C54A . . 120.7(4) ?
F53A C53A C52A . . 119.4(5) ?
C54A C53A C52A . . 119.9(5) ?
C53A C54A F54A . . 120.3(5) ?
C53A C54A C55A . . 120.1(4) ?
F54A C54A C55A . . 119.6(5) ?
F55A C55A C54A . . 121.4(4) ?
F55A C55A C56A . . 119.8(5) ?
C54A C55A C56A . . 118.8(4) ?
F56A C56A C55A . . 116.7(4) ?
F56A C56A C51A . . 119.1(4) ?
C55A C56A C51A . . 124.1(4) ?
C21B O1B Zr1B . . 178.2(3) ?
C30B O2B Zr1B . . 153.3(3) ?
C32B B1B C41B . . 112.2(4) ?
C32B B1B C51B . . 107.0(3) ?
C41B B1B C51B . . 111.7(3) ?
C32B B1B C30B . . 108.8(3) ?
C41B B1B C30B . . 106.1(3) ?
C51B B1B C30B . . 111.1(4) ?
C2B C1B C5B . . 108.4(3) ?
C2B C1B C6B . . 124.3(4) ?
C5B C1B C6B . . 125.8(4) ?
C2B C1B Zr1B . . 73.6(2) ?
C5B C1B Zr1B . . 72.1(2) ?
C6B C1B Zr1B . . 131.3(3) ?
C1B C2B C3B . . 107.5(4) ?
C1B C2B C7B . . 125.4(4) ?
C3B C2B C7B . . 125.4(4) ?
C1B C2B Zr1B . . 74.9(2) ?
C3B C2B Zr1B . . 72.0(2) ?
C7B C2B Zr1B . . 130.0(3) ?
C4B C3B C2B . . 107.3(3) ?
C4B C3B C8B . . 125.6(4) ?
C2B C3B C8B . . 125.4(4) ?
C4B C3B Zr1B . . 75.0(2) ?
C2B C3B Zr1B . . 75.1(2) ?
C8B C3B Zr1B . . 127.2(3) ?
C5B C4B C3B . . 108.3(4) ?
C5B C4B C9B . . 124.7(4) ?
C3B C4B C9B . . 126.6(4) ?
C5B C4B Zr1B . . 73.3(2) ?
C3B C4B Zr1B . . 72.7(2) ?
C9B C4B Zr1B . . 126.0(3) ?
C4B C5B C1B . . 108.3(3) ?
C4B C5B C10B . . 125.4(4) ?
C1B C5B C10B . . 126.1(4) ?
C4B C5B Zr1B . . 74.8(2) ?
C1B C5B Zr1B . . 75.7(2) ?
C10B C5B Zr1B . . 119.8(3) ?
C1B C6B H611 . . 109.5 ?
C1B C6B H612 . . 109.5 ?
H611 C6B H612 . . 109.5 ?
C1B C6B H613 . . 109.5 ?
H611 C6B H613 . . 109.5 ?
H612 C6B H613 . . 109.5 ?
C2B C7B H711 . . 109.5 ?
C2B C7B H712 . . 109.5 ?
H711 C7B H712 . . 109.5 ?
C2B C7B H713 . . 109.5 ?
H711 C7B H713 . . 109.5 ?
H712 C7B H713 . . 109.5 ?
C3B C8B H811 . . 109.5 ?
C3B C8B H812 . . 109.5 ?
H811 C8B H812 . . 109.5 ?
C3B C8B H813 . . 109.5 ?
H811 C8B H813 . . 109.5 ?
H812 C8B H813 . . 109.5 ?
C4B C9B H911 . . 109.5 ?
C4B C9B H912 . . 109.5 ?
H911 C9B H912 . . 109.5 ?
C4B C9B H913 . . 109.5 ?
H911 C9B H913 . . 109.5 ?
H912 C9B H913 . . 109.5 ?
C5B C10B H10D . . 109.5 ?
C5B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
C5B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
O1B Zr1B O2B . . 96.76(10) ?
O1B Zr1B C3B . . 100.44(13) ?
O2B Zr1B C3B . . 132.89(11) ?
O1B Zr1B C12B . . 79.5(2) ?
O2B Zr1B C12B . . 100.7(3) ?
C3B Zr1B C12B . . 125.4(3) ?
O1B Zr1B C5B . . 89.30(12) ?
O2B Zr1B C5B . . 83.35(10) ?
C3B Zr1B C5B . . 53.61(12) ?
C12B Zr1B C5B . . 168.5(2) ?
O1B Zr1B C13D . . 81.6(3) ?
O2B Zr1B C13D . . 88.2(3) ?
C3B Zr1B C13D . . 137.4(3) ?
C5B Zr1B C13D . . 166.8(3) ?
O1B Zr1B C12D . . 81.4(3) ?
O2B Zr1B C12D . . 120.3(3) ?
C3B Zr1B C12D . . 105.5(4) ?
C5B Zr1B C12D . . 155.3(3) ?
C13D Zr1B C12D . . 32.2(3) ?
O1B Zr1B C4B . . 77.37(12) ?
O2B Zr1B C4B . . 113.93(11) ?
C3B Zr1B C4B . . 32.37(13) ?
C12B Zr1B C4B . . 140.1(3) ?
C5B Zr1B C4B . . 31.92(11) ?
C13D Zr1B C4B . . 150.9(3) ?
C12D Zr1B C4B . . 123.4(3) ?
O1B Zr1B C13B . . 103.8(3) ?
O2B Zr1B C13B . . 77.2(2) ?
C3B Zr1B C13B . . 138.2(3) ?
C12B Zr1B C13B . . 32.1(2) ?
C5B Zr1B C13B . . 157.6(3) ?
C4B Zr1B C13B . . 168.8(3) ?
O1B Zr1B C14D . . 111.7(3) ?
O2B Zr1B C14D . . 74.2(3) ?
C3B Zr1B C14D . . 135.4(3) ?
C5B Zr1B C14D . . 150.6(3) ?
C13D Zr1B C14D . . 32.1(3) ?
C12D Zr1B C14D . . 52.8(4) ?
C4B Zr1B C14D . . 167.7(3) ?
O1B Zr1B C11B . . 90.4(3) ?
O2B Zr1B C11B . . 129.4(2) ?
C3B Zr1B C11B . . 94.1(3) ?
C12B Zr1B C11B . . 31.9(2) ?
C5B Zr1B C11B . . 146.9(2) ?
C4B Zr1B C11B . . 116.5(2) ?
C13B Zr1B C11B . . 52.6(3) ?
O1B Zr1B C11D . . 110.3(4) ?
O2B Zr1B C11D . . 126.3(3) ?
C3B Zr1B C11D . . 87.5(3) ?
C5B Zr1B C11D . . 139.7(3) ?
C13D Zr1B C11D . . 53.3(3) ?
C12D Zr1B C11D . . 31.7(3) ?
C4B Zr1B C11D . . 116.7(3) ?
C14D Zr1B C11D . . 53.1(4) ?
C12B C11B C15B . . 107.7(7) ?
C12B C11B C16B . . 123.9(11) ?
C15B C11B C16B . . 126.6(10) ?
C12B C11B Zr1B . . 72.9(4) ?
C15B C11B Zr1B . . 75.7(4) ?
C16B C11B Zr1B . . 129.3(5) ?
C11B C12B C13B . . 107.7(7) ?
C11B C12B C17B . . 128.2(10) ?
C13B C12B C17B . . 123.8(10) ?
C11B C12B Zr1B . . 75.2(4) ?
C13B C12B Zr1B . . 74.9(5) ?
C17B C12B Zr1B . . 120.1(6) ?
C12B C13B C14B . . 109.1(8) ?
C12B C13B C18B . . 126.7(10) ?
C14B C13B C18B . . 123.7(10) ?
C12B C13B Zr1B . . 72.9(5) ?
C14B C13B Zr1B . . 74.9(5) ?
C18B C13B Zr1B . . 124.7(7) ?
C15B C14B C13B . . 106.2(9) ?
C15B C14B C19B . . 122.9(9) ?
C13B C14B C19B . . 128.2(9) ?
C15B C14B Zr1B . . 75.1(5) ?
C13B C14B Zr1B . . 73.1(5) ?
C19B C14B Zr1B . . 131.4(7) ?
C14B C15B C11B . . 109.2(8) ?
C14B C15B C20B . . 125.6(9) ?
C11B C15B C20B . . 122.7(9) ?
C14B C15B Zr1B . . 73.4(5) ?
C11B C15B Zr1B . . 72.6(4) ?
C20B C15B Zr1B . . 134.6(6) ?
C11B C16B H16D . . 109.5 ?
C11B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C11B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C12B C17B H17D . . 109.5 ?
C12B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C12B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
C13B C18B H18D . . 109.5 ?
C13B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C13B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C14B C19B H19D . . 109.5 ?
C14B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C14B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C15B C20B H20D . . 109.5 ?
C15B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
C15B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
C12D C11D C15D . . 107.3(10) ?
C12D C11D C16D . . 126.8(14) ?
C15D C11D C16D . . 123.7(13) ?
C12D C11D Zr1B . . 73.8(6) ?
C15D C11D Zr1B . . 74.1(6) ?
C16D C11D Zr1B . . 131.0(9) ?
C11D C12D C13D . . 109.1(9) ?
C11D C12D C17D . . 127.5(14) ?
C13D C12D C17D . . 122.6(12) ?
C11D C12D Zr1B . . 74.5(6) ?
C13D C12D Zr1B . . 73.6(6) ?
C17D C12D Zr1B . . 126.5(8) ?
C14D C13D C12D . . 107.1(9) ?
C14D C13D C18D . . 126.8(11) ?
C12D C13D C18D . . 126.1(11) ?
C14D C13D Zr1B . . 74.3(6) ?
C12D C13D Zr1B . . 74.2(6) ?
C18D C13D Zr1B . . 118.6(7) ?
C15D C14D C13D . . 108.1(11) ?
C15D C14D C19D . . 127.2(12) ?
C13D C14D C19D . . 122.4(11) ?
C15D C14D Zr1B . . 74.4(6) ?
C13D C14D Zr1B . . 73.6(6) ?
C19D C14D Zr1B . . 131.5(10) ?
C14D C15D C11D . . 108.4(11) ?
C14D C15D C20D . . 125.2(13) ?
C11D C15D C20D . . 125.2(12) ?
C14D C15D Zr1B . . 73.7(6) ?
C11D C15D Zr1B . . 73.9(6) ?
C20D C15D Zr1B . . 128.2(10) ?
C11D C16D H16G . . 109.5 ?
C11D C16D H16H . . 109.5 ?
H16G C16D H16H . . 109.5 ?
C11D C16D H16I . . 109.5 ?
H16G C16D H16I . . 109.5 ?
H16H C16D H16I . . 109.5 ?
C12D C17D H17G . . 109.5 ?
C12D C17D H17H . . 109.5 ?
H17G C17D H17H . . 109.5 ?
C12D C17D H17I . . 109.5 ?
H17G C17D H17I . . 109.5 ?
H17H C17D H17I . . 109.5 ?
C13D C18D H18G . . 109.5 ?
C13D C18D H18H . . 109.5 ?
H18G C18D H18H . . 109.5 ?
C13D C18D H18I . . 109.5 ?
H18G C18D H18I . . 109.5 ?
H18H C18D H18I . . 109.5 ?
C14D C19D H19G . . 109.5 ?
C14D C19D H19H . . 109.5 ?
H19G C19D H19H . . 109.5 ?
C14D C19D H19I . . 109.5 ?
H19G C19D H19I . . 109.5 ?
H19H C19D H19I . . 109.5 ?
C15D C20D H20G . . 109.5 ?
C15D C20D H20H . . 109.5 ?
H20G C20D H20H . . 109.5 ?
C15D C20D H20I . . 109.5 ?
H20G C20D H20I . . 109.5 ?
H20H C20D H20I . . 109.5 ?
O1B C21B C26B . . 118.0(3) ?
O1B C21B C22B . . 121.9(4) ?
C26B C21B C22B . . 120.1(4) ?
C23B C22B C21B . . 117.8(4) ?
C23B C22B C27B . . 119.5(4) ?
C21B C22B C27B . . 122.6(4) ?
C24B C23B C22B . . 123.9(4) ?
C24B C23B H23B . . 118.0 ?
C22B C23B H23B . . 118.0 ?
C23B C24B C25B . . 116.9(4) ?
C23B C24B C28B . . 122.1(4) ?
C25B C24B C28B . . 121.0(5) ?
C26B C25B C24B . . 122.2(5) ?
C26B C25B H25B . . 118.9 ?
C24B C25B H25B . . 118.9 ?
C25B C26B C21B . . 119.0(4) ?
C25B C26B C29B . . 121.0(4) ?
C21B C26B C29B . . 120.0(4) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24B C28B H28D . . 109.5 ?
C24B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C24B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
O2B C30B C31B . . 117.8(4) ?
O2B C30B B1B . . 121.5(4) ?
C31B C30B B1B . . 120.7(3) ?
C30B C31B H31D . . 109.5 ?
C30B C31B H31E . . 109.5 ?
H31D C31B H31E . . 109.5 ?
C30B C31B H31F . . 109.5 ?
H31D C31B H31F . . 109.5 ?
H31E C31B H31F . . 109.5 ?
B1B C32B H32D . . 109.5 ?
B1B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
B1B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
C46B C41B C42B . . 111.8(4) ?
C46B C41B B1B . . 128.2(4) ?
C42B C41B B1B . . 120.0(4) ?
F42B C42B C43B . . 116.9(4) ?
F42B C42B C41B . . 118.4(4) ?
C43B C42B C41B . . 124.7(4) ?
F43B C43B C44B . . 120.0(4) ?
F43B C43B C42B . . 120.3(4) ?
C44B C43B C42B . . 119.7(4) ?
F44B C44B C43B . . 120.6(4) ?
F44B C44B C45B . . 120.1(4) ?
C43B C44B C45B . . 119.3(4) ?
F45B C45B C44B . . 119.8(4) ?
F45B C45B C46B . . 121.0(4) ?
C44B C45B C46B . . 119.2(4) ?
F46B C46B C45B . . 114.4(4) ?
F46B C46B C41B . . 120.3(4) ?
C45B C46B C41B . . 125.3(4) ?
C56B C51B C52B . . 111.3(4) ?
C56B C51B B1B . . 121.8(4) ?
C52B C51B B1B . . 126.7(4) ?
F52B C52B C53B . . 113.9(3) ?
F52B C52B C51B . . 121.1(3) ?
C53B C52B C51B . . 125.0(4) ?
F53B C53B C54B . . 119.5(4) ?
F53B C53B C52B . . 120.9(4) ?
C54B C53B C52B . . 119.6(4) ?
C55B C54B F54B . . 120.7(4) ?
C55B C54B C53B . . 119.6(4) ?
F54B C54B C53B . . 119.8(4) ?
F55B C55B C54B . . 120.4(4) ?
F55B C55B C56B . . 121.1(4) ?
C54B C55B C56B . . 118.5(4) ?
F56B C56B C55B . . 114.5(4) ?
F56B C56B C51B . . 119.6(4) ?
C55B C56B C51B . . 125.9(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5A C1A C2A C3A . . . . -3.3(4) ?
C6A C1A C2A C3A . . . . -167.0(3) ?
Zr1A C1A C2A C3A . . . . 64.7(3) ?
C5A C1A C2A C7A . . . . 160.5(4) ?
C6A C1A C2A C7A . . . . -3.2(6) ?
Zr1A C1A C2A C7A . . . . -131.5(4) ?
C5A C1A C2A Zr1A . . . . -68.0(2) ?
C6A C1A C2A Zr1A . . . . 128.3(4) ?
C1A C2A C3A C4A . . . . 3.2(4) ?
C7A C2A C3A C4A . . . . -159.4(4) ?
Zr1A C2A C3A C4A . . . . 67.5(2) ?
C1A C2A C3A C8A . . . . 175.1(4) ?
C7A C2A C3A C8A . . . . 12.5(7) ?
Zr1A C2A C3A C8A . . . . -120.6(4) ?
C1A C2A C3A Zr1A . . . . -64.3(3) ?
C7A C2A C3A Zr1A . . . . 133.0(4) ?
C2A C3A C4A C5A . . . . -2.0(4) ?
C8A C3A C4A C5A . . . . -174.1(3) ?
Zr1A C3A C4A C5A . . . . 66.8(3) ?
C2A C3A C4A C9A . . . . 165.1(3) ?
C8A C3A C4A C9A . . . . -7.1(6) ?
Zr1A C3A C4A C9A . . . . -126.1(4) ?
C2A C3A C4A Zr1A . . . . -68.8(3) ?
C8A C3A C4A Zr1A . . . . 119.1(4) ?
C3A C4A C5A C1A . . . . 0.0(4) ?
C9A C4A C5A C1A . . . . -166.7(3) ?
Zr1A C4A C5A C1A . . . . 66.5(2) ?
C3A C4A C5A C10A . . . . 176.5(3) ?
C9A C4A C5A C10A . . . . 9.8(6) ?
Zr1A C4A C5A C10A . . . . -117.0(4) ?
C3A C4A C5A Zr1A . . . . -66.6(3) ?
C9A C4A C5A Zr1A . . . . 126.7(4) ?
C2A C1A C5A C4A . . . . 2.0(4) ?
C6A C1A C5A C4A . . . . 164.6(4) ?
Zr1A C1A C5A C4A . . . . -66.6(2) ?
C2A C1A C5A C10A . . . . -174.6(3) ?
C6A C1A C5A C10A . . . . -12.0(6) ?
Zr1A C1A C5A C10A . . . . 116.8(4) ?
C2A C1A C5A Zr1A . . . . 68.6(3) ?
C6A C1A C5A Zr1A . . . . -128.8(4) ?
C15A C11A C12A C13A . . . . 1.8(4) ?
C16A C11A C12A C13A . . . . 174.1(4) ?
Zr1A C11A C12A C13A . . . . -66.5(3) ?
C15A C11A C12A C17A . . . . -169.2(3) ?
C16A C11A C12A C17A . . . . 3.1(6) ?
Zr1A C11A C12A C17A . . . . 122.5(4) ?
C15A C11A C12A Zr1A . . . . 68.3(3) ?
C16A C11A C12A Zr1A . . . . -119.4(4) ?
C11A C12A C13A C14A . . . . 1.0(4) ?
C17A C12A C13A C14A . . . . 171.4(4) ?
Zr1A C12A C13A C14A . . . . -65.1(3) ?
C11A C12A C13A C18A . . . . -172.6(4) ?
C17A C12A C13A C18A . . . . -2.2(7) ?
Zr1A C12A C13A C18A . . . . 121.3(4) ?
C11A C12A C13A Zr1A . . . . 66.2(3) ?
C17A C12A C13A Zr1A . . . . -123.5(4) ?
C12A C13A C14A C15A . . . . -3.4(4) ?
C18A C13A C14A C15A . . . . 170.4(4) ?
Zr1A C13A C14A C15A . . . . -69.4(3) ?
C12A C13A C14A C19A . . . . -172.3(4) ?
C18A C13A C14A C19A . . . . 1.6(6) ?
Zr1A C13A C14A C19A . . . . 121.7(4) ?
C12A C13A C14A Zr1A . . . . 66.0(3) ?
C18A C13A C14A Zr1A . . . . -120.2(4) ?
C12A C11A C15A C14A . . . . -3.9(4) ?
C16A C11A C15A C14A . . . . -176.1(4) ?
Zr1A C11A C15A C14A . . . . 63.3(3) ?
C12A C11A C15A C20A . . . . 160.2(4) ?
C16A C11A C15A C20A . . . . -12.0(6) ?
Zr1A C11A C15A C20A . . . . -132.6(4) ?
C12A C11A C15A Zr1A . . . . -67.2(3) ?
C16A C11A C15A Zr1A . . . . 120.6(4) ?
C13A C14A C15A C11A . . . . 4.6(4) ?
C19A C14A C15A C11A . . . . 173.0(4) ?
Zr1A C14A C15A C11A . . . . -64.1(3) ?
C13A C14A C15A C20A . . . . -159.0(4) ?
C19A C14A C15A C20A . . . . 9.5(7) ?
Zr1A C14A C15A C20A . . . . 132.4(4) ?
C13A C14A C15A Zr1A . . . . 68.7(3) ?
C19A C14A C15A Zr1A . . . . -122.9(4) ?
Zr1A O1A C21A C26A . . . . -75.8(10) ?
Zr1A O1A C21A C22A . . . . 103.0(9) ?
O1A C21A C22A C23A . . . . 179.8(3) ?
C26A C21A C22A C23A . . . . -1.4(6) ?
O1A C21A C22A C27A . . . . -1.4(6) ?
C26A C21A C22A C27A . . . . 177.4(4) ?
C21A C22A C23A C24A . . . . 0.8(6) ?
C27A C22A C23A C24A . . . . -178.0(4) ?
C22A C23A C24A C25A . . . . 0.1(6) ?
C22A C23A C24A C28A . . . . 177.3(4) ?
C23A C24A C25A C26A . . . . -0.5(6) ?
C28A C24A C25A C26A . . . . -177.6(4) ?
C24A C25A C26A C21A . . . . -0.1(6) ?
C24A C25A C26A C29A . . . . 176.5(4) ?
O1A C21A C26A C25A . . . . 179.8(3) ?
C22A C21A C26A C25A . . . . 1.0(6) ?
O1A C21A C26A C29A . . . . 3.4(6) ?
C22A C21A C26A C29A . . . . -175.4(4) ?
Zr1A O2A C30A C31A . . . . -5.2(6) ?
Zr1A O2A C30A B1A . . . . 175.2(3) ?
C32A B1A C30A O2A . . . . -50.6(4) ?
C51A B1A C30A O2A . . . . 70.4(4) ?
C41A B1A C30A O2A . . . . -169.1(3) ?
C32A B1A C30A C31A . . . . 129.8(4) ?
C51A B1A C30A C31A . . . . -109.2(4) ?
C41A B1A C30A C31A . . . . 11.4(5) ?
C32A B1A C41A C42A . . . . -62.9(5) ?
C30A B1A C41A C42A . . . . 57.5(5) ?
C51A B1A C41A C42A . . . . 172.3(4) ?
C32A B1A C41A C46A . . . . 107.8(4) ?
C30A B1A C41A C46A . . . . -131.7(4) ?
C51A B1A C41A C46A . . . . -16.9(6) ?
C46A C41A C42A F42A . . . . -177.4(4) ?
B1A C41A C42A F42A . . . . -5.5(6) ?
C46A C41A C42A C43A . . . . 2.1(7) ?
B1A C41A C42A C43A . . . . 174.1(4) ?
F42A C42A C43A F43A . . . . -1.0(6) ?
C41A C42A C43A F43A . . . . 179.4(4) ?
F42A C42A C43A C44A . . . . 175.5(4) ?
C41A C42A C43A C44A . . . . -4.1(7) ?
F43A C43A C44A F44A . . . . -2.6(7) ?
C42A C43A C44A F44A . . . . -179.1(4) ?
F43A C43A C44A C45A . . . . 179.8(4) ?
C42A C43A C44A C45A . . . . 3.3(7) ?
F44A C44A C45A F45A . . . . 0.8(7) ?
C43A C44A C45A F45A . . . . 178.4(4) ?
F44A C44A C45A C46A . . . . -178.6(4) ?
C43A C44A C45A C46A . . . . -0.9(7) ?
F45A C45A C46A F46A . . . . 0.7(6) ?
C44A C45A C46A F46A . . . . -179.9(4) ?
F45A C45A C46A C41A . . . . 179.6(4) ?
C44A C45A C46A C41A . . . . -1.0(7) ?
C42A C41A C46A F46A . . . . 179.2(4) ?
B1A C41A C46A F46A . . . . 7.7(6) ?
C42A C41A C46A C45A . . . . 0.4(6) ?
B1A C41A C46A C45A . . . . -171.1(4) ?
C32A B1A C51A C52A . . . . 2.7(5) ?
C30A B1A C51A C52A . . . . -115.9(4) ?
C41A B1A C51A C52A . . . . 123.5(4) ?
C32A B1A C51A C56A . . . . -178.5(3) ?
C30A B1A C51A C56A . . . . 62.9(4) ?
C41A B1A C51A C56A . . . . -57.7(5) ?
C56A C51A C52A F52A . . . . 178.1(3) ?
B1A C51A C52A F52A . . . . -3.0(6) ?
C56A C51A C52A C53A . . . . -2.0(5) ?
B1A C51A C52A C53A . . . . 176.8(4) ?
F52A C52A C53A F53A . . . . -0.8(5) ?
C51A C52A C53A F53A . . . . 179.4(3) ?
F52A C52A C53A C54A . . . . -179.2(4) ?
C51A C52A C53A C54A . . . . 0.9(6) ?
F53A C53A C54A F54A . . . . 0.6(6) ?
C52A C53A C54A F54A . . . . 179.0(3) ?
F53A C53A C54A C55A . . . . -177.8(4) ?
C52A C53A C54A C55A . . . . 0.6(6) ?
C53A C54A C55A F55A . . . . 177.3(4) ?
F54A C54A C55A F55A . . . . -1.2(6) ?
C53A C54A C55A C56A . . . . -0.7(6) ?
F54A C54A C55A C56A . . . . -179.2(3) ?
F55A C55A C56A F56A . . . . 0.3(5) ?
C54A C55A C56A F56A . . . . 178.4(3) ?
F55A C55A C56A C51A . . . . -178.7(3) ?
C54A C55A C56A C51A . . . . -0.6(6) ?
C52A C51A C56A F56A . . . . -177.1(3) ?
B1A C51A C56A F56A . . . . 4.0(5) ?
C52A C51A C56A C55A . . . . 1.9(5) ?
B1A C51A C56A C55A . . . . -177.1(4) ?
C5B C1B C2B C3B . . . . 1.0(4) ?
C6B C1B C2B C3B . . . . -165.7(4) ?
Zr1B C1B C2B C3B . . . . 65.1(3) ?
C5B C1B C2B C7B . . . . 167.2(4) ?
C6B C1B C2B C7B . . . . 0.5(6) ?
Zr1B C1B C2B C7B . . . . -128.7(4) ?
C5B C1B C2B Zr1B . . . . -64.1(3) ?
C6B C1B C2B Zr1B . . . . 129.2(4) ?
C1B C2B C3B C4B . . . . 1.6(4) ?
C7B C2B C3B C4B . . . . -164.6(4) ?
Zr1B C2B C3B C4B . . . . 68.6(3) ?
C1B C2B C3B C8B . . . . 167.6(4) ?
C7B C2B C3B C8B . . . . 1.4(6) ?
Zr1B C2B C3B C8B . . . . -125.4(4) ?
C1B C2B C3B Zr1B . . . . -67.1(3) ?
C7B C2B C3B Zr1B . . . . 126.8(4) ?
C2B C3B C4B C5B . . . . -3.6(4) ?
C8B C3B C4B C5B . . . . -169.5(4) ?
Zr1B C3B C4B C5B . . . . 65.1(3) ?
C2B C3B C4B C9B . . . . 168.9(4) ?
C8B C3B C4B C9B . . . . 3.0(7) ?
Zr1B C3B C4B C9B . . . . -122.3(4) ?
C2B C3B C4B Zr1B . . . . -68.7(3) ?
C8B C3B C4B Zr1B . . . . 125.3(4) ?
C3B C4B C5B C1B . . . . 4.2(4) ?
C9B C4B C5B C1B . . . . -168.5(4) ?
Zr1B C4B C5B C1B . . . . 68.9(3) ?
C3B C4B C5B C10B . . . . 179.2(4) ?
C9B C4B C5B C10B . . . . 6.5(6) ?
Zr1B C4B C5B C10B . . . . -116.1(4) ?
C3B C4B C5B Zr1B . . . . -64.7(3) ?
C9B C4B C5B Zr1B . . . . 122.6(4) ?
C2B C1B C5B C4B . . . . -3.2(4) ?
C6B C1B C5B C4B . . . . 163.2(4) ?
Zr1B C1B C5B C4B . . . . -68.3(3) ?
C2B C1B C5B C10B . . . . -178.2(4) ?
C6B C1B C5B C10B . . . . -11.7(6) ?
Zr1B C1B C5B C10B . . . . 116.7(4) ?
C2B C1B C5B Zr1B . . . . 65.1(3) ?
C6B C1B C5B Zr1B . . . . -128.4(4) ?
C15B C11B C12B C13B . . . . -0.1(10) ?
C16B C11B C12B C13B . . . . 165.2(8) ?
Zr1B C11B C12B C13B . . . . -68.5(6) ?
C15B C11B C12B C17B . . . . -174.8(8) ?
C16B C11B C12B C17B . . . . -9.4(14) ?
Zr1B C11B C12B C17B . . . . 116.8(9) ?
C15B C11B C12B Zr1B . . . . 68.4(6) ?
C16B C11B C12B Zr1B . . . . -126.3(8) ?
C11B C12B C13B C14B . . . . 1.9(11) ?
C17B C12B C13B C14B . . . . 176.8(8) ?
Zr1B C12B C13B C14B . . . . -66.8(7) ?
C11B C12B C13B C18B . . . . -170.4(9) ?
C17B C12B C13B C18B . . . . 4.6(15) ?
Zr1B C12B C13B C18B . . . . 120.9(10) ?
C11B C12B C13B Zr1B . . . . 68.6(6) ?
C17B C12B C13B Zr1B . . . . -116.4(8) ?
C12B C13B C14B C15B . . . . -2.9(11) ?
C18B C13B C14B C15B . . . . 169.7(9) ?
Zr1B C13B C14B C15B . . . . -68.3(7) ?
C12B C13B C14B C19B . . . . -164.6(10) ?
C18B C13B C14B C19B . . . . 7.9(18) ?
Zr1B C13B C14B C19B . . . . 129.9(11) ?
C12B C13B C14B Zr1B . . . . 65.5(7) ?
C18B C13B C14B Zr1B . . . . -121.9(10) ?
C13B C14B C15B C11B . . . . 2.8(11) ?
C19B C14B C15B C11B . . . . 165.8(9) ?
Zr1B C14B C15B C11B . . . . -64.2(6) ?
C13B C14B C15B C20B . . . . -159.5(8) ?
C19B C14B C15B C20B . . . . 3.4(16) ?
Zr1B C14B C15B C20B . . . . 133.5(9) ?
C13B C14B C15B Zr1B . . . . 67.0(7) ?
C19B C14B C15B Zr1B . . . . -130.0(10) ?
C12B C11B C15B C14B . . . . -1.7(10) ?
C16B C11B C15B C14B . . . . -166.5(8) ?
Zr1B C11B C15B C14B . . . . 64.8(7) ?
C12B C11B C15B C20B . . . . 161.2(8) ?
C16B C11B C15B C20B . . . . -3.6(14) ?
Zr1B C11B C15B C20B . . . . -132.3(8) ?
C12B C11B C15B Zr1B . . . . -66.5(6) ?
C16B C11B C15B Zr1B . . . . 128.7(8) ?
C15D C11D C12D C13D . . . . 1.0(14) ?
C16D C11D C12D C13D . . . . 164.5(12) ?
Zr1B C11D C12D C13D . . . . -66.0(8) ?
C15D C11D C12D C17D . . . . -168.5(11) ?
C16D C11D C12D C17D . . . . -5.(2) ?
Zr1B C11D C12D C17D . . . . 124.4(12) ?
C15D C11D C12D Zr1B . . . . 67.1(9) ?
C16D C11D C12D Zr1B . . . . -129.5(13) ?
C11D C12D C13D C14D . . . . -0.9(13) ?
C17D C12D C13D C14D . . . . 169.2(10) ?
Zr1B C12D C13D C14D . . . . -67.6(8) ?
C11D C12D C13D C18D . . . . -179.2(10) ?
C17D C12D C13D C18D . . . . -9.0(18) ?
Zr1B C12D C13D C18D . . . . 114.2(11) ?
C11D C12D C13D Zr1B . . . . 66.6(8) ?
C17D C12D C13D Zr1B . . . . -123.2(10) ?
C12D C13D C14D C15D . . . . 0.5(14) ?
C18D C13D C14D C15D . . . . 178.7(11) ?
Zr1B C13D C14D C15D . . . . -67.0(9) ?
C12D C13D C14D C19D . . . . -163.3(12) ?
C18D C13D C14D C19D . . . . 15.(2) ?
Zr1B C13D C14D C19D . . . . 129.2(13) ?
C12D C13D C14D Zr1B . . . . 67.5(8) ?
C18D C13D C14D Zr1B . . . . -114.3(11) ?
C13D C14D C15D C11D . . . . 0.1(16) ?
C19D C14D C15D C11D . . . . 163.0(13) ?
Zr1B C14D C15D C11D . . . . -66.4(9) ?
C13D C14D C15D C20D . . . . -167.9(13) ?
C19D C14D C15D C20D . . . . -5.(2) ?
Zr1B C14D C15D C20D . . . . 125.6(15) ?
C13D C14D C15D Zr1B . . . . 66.5(9) ?
C19D C14D C15D Zr1B . . . . -130.7(15) ?
C12D C11D C15D C14D . . . . -0.7(15) ?
C16D C11D C15D C14D . . . . -164.8(12) ?
Zr1B C11D C15D C14D . . . . 66.2(10) ?
C12D C11D C15D C20D . . . . 167.3(13) ?
C16D C11D C15D C20D . . . . 3.(2) ?
Zr1B C11D C15D C20D . . . . -125.8(15) ?
C12D C11D C15D Zr1B . . . . -66.9(8) ?
C16D C11D C15D Zr1B . . . . 129.0(13) ?
O1B C21B C22B C23B . . . . -179.2(4) ?
C26B C21B C22B C23B . . . . 0.2(6) ?
O1B C21B C22B C27B . . . . -0.9(6) ?
C26B C21B C22B C27B . . . . 178.5(4) ?
C21B C22B C23B C24B . . . . 0.2(6) ?
C27B C22B C23B C24B . . . . -178.2(4) ?
C22B C23B C24B C25B . . . . -0.7(7) ?
C22B C23B C24B C28B . . . . 177.0(4) ?
C23B C24B C25B C26B . . . . 0.8(6) ?
C28B C24B C25B C26B . . . . -177.0(4) ?
C24B C25B C26B C21B . . . . -0.4(6) ?
C24B C25B C26B C29B . . . . 178.7(4) ?
O1B C21B C26B C25B . . . . 179.3(3) ?
C22B C21B C26B C25B . . . . -0.1(6) ?
O1B C21B C26B C29B . . . . 0.3(5) ?
C22B C21B C26B C29B . . . . -179.2(4) ?
Zr1B O2B C30B C31B . . . . 10.7(7) ?
Zr1B O2B C30B B1B . . . . -168.8(4) ?
C32B B1B C30B O2B . . . . 59.8(5) ?
C41B B1B C30B O2B . . . . -61.0(5) ?
C51B B1B C30B O2B . . . . 177.4(3) ?
C32B B1B C30B C31B . . . . -119.7(4) ?
C41B B1B C30B C31B . . . . 119.4(4) ?
C51B B1B C30B C31B . . . . -2.1(5) ?
C32B B1B C41B C46B . . . . 11.9(6) ?
C51B B1B C41B C46B . . . . -108.1(5) ?
C30B B1B C41B C46B . . . . 130.6(4) ?
C32B B1B C41B C42B . . . . -168.0(3) ?
C51B B1B C41B C42B . . . . 71.9(5) ?
C30B B1B C41B C42B . . . . -49.3(5) ?
C46B C41B C42B F42B . . . . 176.7(3) ?
B1B C41B C42B F42B . . . . -3.3(5) ?
C46B C41B C42B C43B . . . . -2.1(5) ?
B1B C41B C42B C43B . . . . 177.9(4) ?
F42B C42B C43B F43B . . . . 3.5(5) ?
C41B C42B C43B F43B . . . . -177.8(3) ?
F42B C42B C43B C44B . . . . -177.9(3) ?
C41B C42B C43B C44B . . . . 0.9(6) ?
F43B C43B C44B F44B . . . . -2.0(6) ?
C42B C43B C44B F44B . . . . 179.3(3) ?
F43B C43B C44B C45B . . . . 179.2(3) ?
C42B C43B C44B C45B . . . . 0.6(6) ?
F44B C44B C45B F45B . . . . -0.2(6) ?
C43B C44B C45B F45B . . . . 178.5(3) ?
F44B C44B C45B C46B . . . . -179.4(3) ?
C43B C44B C45B C46B . . . . -0.6(6) ?
F45B C45B C46B F46B . . . . -1.3(5) ?
C44B C45B C46B F46B . . . . 177.8(3) ?
F45B C45B C46B C41B . . . . -179.9(4) ?
C44B C45B C46B C41B . . . . -0.8(6) ?
C42B C41B C46B F46B . . . . -176.5(3) ?
B1B C41B C46B F46B . . . . 3.5(6) ?
C42B C41B C46B C45B . . . . 2.0(6) ?
B1B C41B C46B C45B . . . . -177.9(4) ?
C32B B1B C51B C56B . . . . 53.1(5) ?
C41B B1B C51B C56B . . . . 176.2(4) ?
C30B B1B C51B C56B . . . . -65.5(5) ?
C32B B1B C51B C52B . . . . -122.1(5) ?
C41B B1B C51B C52B . . . . 1.0(6) ?
C30B B1B C51B C52B . . . . 119.3(5) ?
C56B C51B C52B F52B . . . . -179.7(4) ?
B1B C51B C52B F52B . . . . -4.1(7) ?
C56B C51B C52B C53B . . . . -1.3(7) ?
B1B C51B C52B C53B . . . . 174.3(4) ?
F52B C52B C53B F53B . . . . 0.0(6) ?
C51B C52B C53B F53B . . . . -178.5(4) ?
F52B C52B C53B C54B . . . . 178.6(4) ?
C51B C52B C53B C54B . . . . 0.1(7) ?
F53B C53B C54B C55B . . . . 179.9(5) ?
C52B C53B C54B C55B . . . . 1.3(8) ?
F53B C53B C54B F54B . . . . 0.2(7) ?
C52B C53B C54B F54B . . . . -178.5(4) ?
F54B C54B C55B F55B . . . . 0.4(8) ?
C53B C54B C55B F55B . . . . -179.4(5) ?
F54B C54B C55B C56B . . . . 178.4(5) ?
C53B C54B C55B C56B . . . . -1.3(8) ?
F55B C55B C56B F56B . . . . -1.6(7) ?
C54B C55B C56B F56B . . . . -179.6(5) ?
F55B C55B C56B C51B . . . . 178.1(5) ?
C54B C55B C56B C51B . . . . 0.0(8) ?
C52B C51B C56B F56B . . . . -179.2(4) ?
B1B C51B C56B F56B . . . . 5.0(7) ?
C52B C51B C56B C55B . . . . 1.2(7) ?
B1B C51B C56B C55B . . . . -174.6(5) ?

####################################################################### 
# 
# 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_erk8818
_database_code_depnum_ccdc_archive 'CCDC 1832834'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H45 B F10 O2 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         885.82

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9866(5)
_cell_length_b                   13.5663(6)
_cell_length_c                   17.4676(7)
_cell_angle_alpha                71.1900(10)
_cell_angle_beta                 82.820(2)
_cell_angle_gamma                69.877(2)
_cell_volume                     2103.13(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.4803
_cell_measurement_theta_max      27.4286
_cell_measurement_temperature    104.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.129
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908

_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      104.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            42813
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19

_refine_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.

A badly disordered dichloromethane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule.
;

_reflns_number_total             8592
_reflns_number_gt                6991
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0887
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         8592
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.4269P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.54357(3) 0.33233(2) 0.80772(2) 0.02079(7) Uani d . . . 1 . .
B B1 0.5531(3) 0.6842(2) 0.69290(16) 0.0195(5) Uani d . . . 1 . .
H H1 0.580(3) 0.659(2) 0.7569(15) 0.021(6) Uiso d . . . 1 . .
C C1 0.6156(3) 0.3045(2) 0.66834(14) 0.0285(6) Uani d . . . 1 . .
O O1 0.68966(19) 0.31498(14) 0.88238(10) 0.0278(4) Uani d . . . 1 . .
C C2 0.5487(3) 0.2256(2) 0.70947(15) 0.0311(6) Uani d . . . 1 . .
O O2 0.52553(17) 0.49662(13) 0.72973(9) 0.0208(4) Uani d . . . 1 . .
C C3 0.6370(3) 0.1505(2) 0.77671(15) 0.0342(7) Uani d . . . 1 . .
C C4 0.7593(3) 0.1821(2) 0.77417(15) 0.0336(7) Uani d . . . 1 . .
C C5 0.7433(3) 0.2794(2) 0.70907(15) 0.0291(6) Uani d . . . 1 . .
C C6 0.3056(3) 0.2919(2) 0.85523(16) 0.0310(6) Uani d . . . 1 . .
C C7 0.3845(3) 0.2648(2) 0.92521(15) 0.0309(6) Uani d . . . 1 . .
C C8 0.3933(3) 0.3633(2) 0.93277(14) 0.0266(6) Uani d . . . 1 . .
C C9 0.3252(3) 0.45137(19) 0.86555(14) 0.0240(5) Uani d . . . 1 . .
C C10 0.2697(3) 0.4067(2) 0.81725(15) 0.0276(6) Uani d . . . 1 . .
C C11 0.5708(3) 0.3882(2) 0.58804(15) 0.0371(7) Uani d . . . 1 . .
H H11A 0.6211 0.3575 0.5448 0.056 Uiso calc U . R 1 . .
H H11B 0.5943 0.4541 0.5844 0.056 Uiso calc U . R 1 . .
H H11C 0.4678 0.4079 0.5824 0.056 Uiso calc U . R 1 . .
C C12 0.4297(4) 0.2099(3) 0.67555(18) 0.0459(8) Uani d . . . 1 . .
H H12A 0.3499 0.279 0.6624 0.069 Uiso calc U . R 1 . .
H H12B 0.3981 0.1524 0.7156 0.069 Uiso calc U . R 1 . .
H H12C 0.4633 0.188 0.6264 0.069 Uiso calc U . R 1 . .
C C13 0.6205(4) 0.0421(2) 0.82831(19) 0.0495(9) Uani d . . . 1 . .
H H13A 0.6626 -0.0133 0.7998 0.074 Uiso calc U . R 1 . .
H H13B 0.5189 0.051 0.8389 0.074 Uiso calc U . R 1 . .
H H13C 0.6692 0.0183 0.8797 0.074 Uiso calc U . R 1 . .
C C14 0.8890(3) 0.1207(3) 0.82567(18) 0.0484(9) Uani d . . . 1 . .
H H14A 0.8697 0.062 0.871 0.073 Uiso calc U . R 1 . .
H H14B 0.9129 0.1715 0.8465 0.073 Uiso calc U . R 1 . .
H H14C 0.9692 0.0886 0.7931 0.073 Uiso calc U . R 1 . .
C C15 0.8532(3) 0.3376(2) 0.68296(18) 0.0388(7) Uani d . . . 1 . .
H H15A 0.9027 0.3302 0.7306 0.058 Uiso calc U . R 1 . .
H H15B 0.806 0.4157 0.6556 0.058 Uiso calc U . R 1 . .
H H15C 0.9224 0.3047 0.6458 0.058 Uiso calc U . R 1 . .
C C16 0.2335(4) 0.2193(3) 0.83975(19) 0.0437(8) Uani d . . . 1 . .
H H16A 0.1513 0.2176 0.8766 0.066 Uiso calc U . R 1 . .
H H16B 0.301 0.1446 0.8489 0.066 Uiso calc U . R 1 . .
H H16C 0.2012 0.2486 0.7837 0.066 Uiso calc U . R 1 . .
C C17 0.4179(4) 0.1544(2) 0.98963(17) 0.0452(8) Uani d . . . 1 . .
H H17A 0.4572 0.1584 1.0368 0.068 Uiso calc U . R 1 . .
H H17B 0.4879 0.0982 0.9683 0.068 Uiso calc U . R 1 . .
H H17C 0.3304 0.1351 1.0056 0.068 Uiso calc U . R 1 . .
C C18 0.4559(3) 0.3756(2) 1.00161(16) 0.0366(7) Uani d . . . 1 . .
H H18A 0.3802 0.4195 1.03 0.055 Uiso calc U . R 1 . .
H H18B 0.5275 0.4126 0.9805 0.055 Uiso calc U . R 1 . .
H H18C 0.501 0.3027 1.0392 0.055 Uiso calc U . R 1 . .
C C19 0.3017(3) 0.5705(2) 0.85507(16) 0.0285(6) Uani d . . . 1 . .
H H19A 0.2524 0.616 0.8042 0.043 Uiso calc U . R 1 . .
H H19B 0.394 0.5816 0.8539 0.043 Uiso calc U . R 1 . .
H H19C 0.2435 0.5915 0.9003 0.043 Uiso calc U . R 1 . .
C C20 0.1678(3) 0.4694(3) 0.74858(18) 0.0402(7) Uani d . . . 1 . .
H H20A 0.0764 0.4559 0.7642 0.06 Uiso calc U . R 1 . .
H H20B 0.2073 0.445 0.701 0.06 Uiso calc U . R 1 . .
H H20C 0.1529 0.5482 0.7356 0.06 Uiso calc U . R 1 . .
C C21 0.7925(3) 0.3026(2) 0.93228(14) 0.0274(6) Uani d . . . 1 . .
C C22 0.8380(3) 0.2084(2) 0.99950(15) 0.0328(6) Uani d . . . 1 . .
C C23 0.9417(3) 0.2039(2) 1.04878(15) 0.0372(7) Uani d . . . 1 . .
H H23 0.9724 0.1408 1.0944 0.045 Uiso calc U . R 1 . .
C C24 1.0017(3) 0.2855(2) 1.03508(15) 0.0337(7) Uani d . . . 1 . .
C C25 0.9559(3) 0.3768(2) 0.96669(15) 0.0298(6) Uani d . . . 1 . .
H H25 0.997 0.4339 0.9547 0.036 Uiso calc U . R 1 . .
C C26 0.8527(3) 0.3868(2) 0.91583(14) 0.0255(6) Uani d . . . 1 . .
C C27 0.7766(4) 0.1154(2) 1.01989(17) 0.0458(8) Uani d . . . 1 . .
H H27A 0.7134 0.1282 0.9766 0.069 Uiso calc U . R 1 . .
H H27B 0.7223 0.1119 1.0709 0.069 Uiso calc U . R 1 . .
H H27C 0.8543 0.0457 1.0254 0.069 Uiso calc U . R 1 . .
C C28 1.1040(3) 0.2816(3) 1.09291(17) 0.0440(8) Uani d . . . 1 . .
H H28A 1.1742 0.3159 1.0627 0.066 Uiso calc U . R 1 . .
H H28B 1.1531 0.2048 1.1229 0.066 Uiso calc U . R 1 . .
H H28C 1.0514 0.3216 1.1309 0.066 Uiso calc U . R 1 . .
C C29 0.7998(3) 0.4880(2) 0.84559(15) 0.0303(6) Uani d . . . 1 . .
H H29A 0.85 0.5397 0.8431 0.046 Uiso calc U . R 1 . .
H H29B 0.6972 0.5228 0.8524 0.046 Uiso calc U . R 1 . .
H H29C 0.8178 0.4678 0.7953 0.046 Uiso calc U . R 1 . .
C C30 0.4833(2) 0.59530(19) 0.68639(13) 0.0196(5) Uani d . . . 1 . .
C C31 0.3608(3) 0.6308(2) 0.63203(15) 0.0258(5) Uani d . . . 1 . .
H H31A 0.3388 0.5661 0.6313 0.039 Uiso calc U . R 1 . .
H H31B 0.3858 0.6692 0.5771 0.039 Uiso calc U . R 1 . .
H H31C 0.2774 0.6804 0.6519 0.039 Uiso calc U . R 1 . .
C C41 0.7026(3) 0.67805(19) 0.64048(15) 0.0258(6) Uani d . . . 1 . .
C C42 0.7397(3) 0.6437(2) 0.57202(16) 0.0302(6) Uani d . . . 1 . .
F F42 0.64737(17) 0.61321(13) 0.54179(9) 0.0356(4) Uani d . . . 1 . .
C C43 0.8679(3) 0.6381(2) 0.53018(18) 0.0442(8) Uani d . . . 1 . .
F F43 0.8947(2) 0.60468(15) 0.46368(11) 0.0610(6) Uani d . . . 1 . .
C C44 0.9656(3) 0.6688(3) 0.5562(2) 0.0510(10) Uani d . . . 1 . .
F F44 1.09218(19) 0.66387(18) 0.51790(15) 0.0800(8) Uani d . . . 1 . .
C C45 0.9327(3) 0.7077(2) 0.6224(2) 0.0485(9) Uani d . . . 1 . .
F F45 1.02617(19) 0.74191(16) 0.64795(16) 0.0727(7) Uani d . . . 1 . .
C C46 0.8038(3) 0.7113(2) 0.66279(17) 0.0330(6) Uani d . . . 1 . .
F F46 0.77802(17) 0.75141(13) 0.72684(11) 0.0422(4) Uani d . . . 1 . .
C C51 0.4437(2) 0.81101(19) 0.66666(13) 0.0183(5) Uani d . . . 1 . .
C C52 0.3788(3) 0.86297(19) 0.72460(13) 0.0214(5) Uani d . . . 1 . .
F F52 0.39622(17) 0.80751(12) 0.80441(8) 0.0330(4) Uani d . . . 1 . .
C C53 0.2956(3) 0.9719(2) 0.70657(15) 0.0273(6) Uani d . . . 1 . .
F F53 0.2368(2) 1.01742(13) 0.76630(10) 0.0453(4) Uani d . . . 1 . .
C C54 0.2719(3) 1.0357(2) 0.62713(16) 0.0271(6) Uani d . . . 1 . .
F F54 0.19016(18) 1.14189(12) 0.60913(10) 0.0418(4) Uani d . . . 1 . .
C C55 0.3334(3) 0.9883(2) 0.56723(14) 0.0243(5) Uani d . . . 1 . .
F F55 0.31114(17) 1.04986(12) 0.48896(9) 0.0348(4) Uani d . . . 1 . .
C C56 0.4153(2) 0.87926(19) 0.58785(13) 0.0195(5) Uani d . . . 1 . .
F F56 0.47166(16) 0.83816(12) 0.52524(8) 0.0293(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O1 . 1.9814(18) ?
Zr1 O2 . 2.1640(16) ?
Zr1 C3 . 2.530(2) ?
Zr1 C5 . 2.533(2) ?
Zr1 C9 . 2.542(2) ?
Zr1 C8 . 2.557(2) ?
Zr1 C7 . 2.559(2) ?
Zr1 C1 . 2.560(2) ?
Zr1 C4 . 2.563(2) ?
Zr1 C2 . 2.564(2) ?
Zr1 C10 . 2.573(3) ?
Zr1 C6 . 2.598(3) ?
B1 C30 . 1.625(4) ?
B1 C51 . 1.639(3) ?
B1 C41 . 1.642(3) ?
B1 H1 . 1.10(2) ?
C1 C2 . 1.409(4) ?
C1 C5 . 1.421(4) ?
C1 C11 . 1.496(3) ?
O1 C21 . 1.361(3) ?
C2 C3 . 1.437(4) ?
C2 C12 . 1.497(4) ?
O2 C30 . 1.257(3) ?
C3 C4 . 1.418(4) ?
C3 C13 . 1.509(4) ?
C4 C5 . 1.412(4) ?
C4 C14 . 1.499(4) ?
C5 C15 . 1.508(4) ?
C6 C7 . 1.415(4) ?
C6 C10 . 1.415(4) ?
C6 C16 . 1.507(4) ?
C7 C8 . 1.418(4) ?
C7 C17 . 1.511(4) ?
C8 C9 . 1.416(4) ?
C8 C18 . 1.501(4) ?
C9 C10 . 1.437(4) ?
C9 C19 . 1.503(3) ?
C10 C20 . 1.500(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C26 . 1.402(4) ?
C21 C22 . 1.408(3) ?
C22 C23 . 1.401(4) ?
C22 C27 . 1.512(4) ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.401(4) ?
C24 C28 . 1.501(4) ?
C25 C26 . 1.388(4) ?
C25 H25 . 0.95 ?
C26 C29 . 1.499(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.490(3) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C41 C46 . 1.379(4) ?
C41 C42 . 1.384(4) ?
C42 F42 . 1.351(3) ?
C42 C43 . 1.383(4) ?
C43 F43 . 1.343(4) ?
C43 C44 . 1.358(5) ?
C44 F44 . 1.344(3) ?
C44 C45 . 1.379(5) ?
C45 F45 . 1.350(4) ?
C45 C46 . 1.382(4) ?
C46 F46 . 1.356(3) ?
C51 C52 . 1.387(3) ?
C51 C56 . 1.388(3) ?
C52 F52 . 1.354(3) ?
C52 C53 . 1.376(3) ?
C53 F53 . 1.352(3) ?
C53 C54 . 1.377(4) ?
C54 F54 . 1.343(3) ?
C54 C55 . 1.374(4) ?
C55 F55 . 1.352(3) ?
C55 C56 . 1.373(3) ?
C56 F56 . 1.359(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zr1 O2 . . 98.96(7) ?
O1 Zr1 C3 . . 101.75(9) ?
O2 Zr1 C3 . . 129.91(7) ?
O1 Zr1 C5 . . 88.28(8) ?
O2 Zr1 C5 . . 82.26(7) ?
C3 Zr1 C5 . . 53.61(9) ?
O1 Zr1 C9 . . 99.43(8) ?
O2 Zr1 C9 . . 77.30(7) ?
C3 Zr1 C9 . . 141.27(9) ?
C5 Zr1 C9 . . 159.02(8) ?
O1 Zr1 C8 . . 77.95(8) ?
O2 Zr1 C8 . . 104.16(7) ?
C3 Zr1 C8 . . 124.52(8) ?
C5 Zr1 C8 . . 165.51(9) ?
C9 Zr1 C8 . . 32.23(8) ?
O1 Zr1 C7 . . 92.07(8) ?
O2 Zr1 C7 . . 130.71(7) ?
C3 Zr1 C7 . . 93.58(8) ?
C5 Zr1 C7 . . 146.34(8) ?
C9 Zr1 C7 . . 53.47(8) ?
C8 Zr1 C7 . . 32.18(8) ?
O1 Zr1 C1 . . 120.62(8) ?
O2 Zr1 C1 . . 76.75(7) ?
C3 Zr1 C1 . . 53.44(8) ?
C5 Zr1 C1 . . 32.40(9) ?
C9 Zr1 C1 . . 134.87(9) ?
C8 Zr1 C1 . . 161.27(9) ?
C7 Zr1 C1 . . 135.54(9) ?
O1 Zr1 C4 . . 77.57(8) ?
O2 Zr1 C4 . . 113.74(7) ?
C3 Zr1 C4 . . 32.33(10) ?
C5 Zr1 C4 . . 32.16(8) ?
C9 Zr1 C4 . . 168.80(8) ?
C8 Zr1 C4 . . 137.37(8) ?
C7 Zr1 C4 . . 115.55(8) ?
C1 Zr1 C4 . . 53.27(9) ?
O1 Zr1 C2 . . 131.05(8) ?
O2 Zr1 C2 . . 103.94(7) ?
C3 Zr1 C2 . . 32.76(9) ?
C5 Zr1 C2 . . 53.59(9) ?
C9 Zr1 C2 . . 127.42(9) ?
C8 Zr1 C2 . . 134.51(9) ?
C7 Zr1 C2 . . 104.10(8) ?
C1 Zr1 C2 . . 31.92(8) ?
C4 Zr1 C2 . . 53.68(10) ?
O1 Zr1 C10 . . 130.14(8) ?
O2 Zr1 C10 . . 84.93(7) ?
C3 Zr1 C10 . . 113.44(9) ?
C5 Zr1 C10 . . 141.03(9) ?
C9 Zr1 C10 . . 32.63(8) ?
C8 Zr1 C10 . . 53.32(9) ?
C7 Zr1 C10 . . 53.07(8) ?
C1 Zr1 C10 . . 108.72(9) ?
C4 Zr1 C10 . . 145.48(9) ?
C2 Zr1 C10 . . 94.82(9) ?
O1 Zr1 C6 . . 123.87(8) ?
O2 Zr1 C6 . . 116.30(8) ?
C3 Zr1 C6 . . 88.08(9) ?
C5 Zr1 C6 . . 136.02(9) ?
C9 Zr1 C6 . . 53.23(8) ?
C8 Zr1 C6 . . 52.87(8) ?
C7 Zr1 C6 . . 31.84(9) ?
C1 Zr1 C6 . . 109.53(9) ?
C4 Zr1 C6 . . 119.44(9) ?
C2 Zr1 C6 . . 82.64(8) ?
C10 Zr1 C6 . . 31.76(8) ?
C30 B1 C51 . . 113.2(2) ?
C30 B1 C41 . . 112.4(2) ?
C51 B1 C41 . . 109.43(19) ?
C30 B1 H1 . . 104.9(13) ?
C51 B1 H1 . . 109.5(13) ?
C41 B1 H1 . . 107.1(13) ?
C2 C1 C5 . . 108.6(2) ?
C2 C1 C11 . . 124.6(3) ?
C5 C1 C11 . . 126.1(2) ?
C2 C1 Zr1 . . 74.18(13) ?
C5 C1 Zr1 . . 72.76(13) ?
C11 C1 Zr1 . . 126.79(17) ?
C21 O1 Zr1 . . 178.62(15) ?
C1 C2 C3 . . 107.1(3) ?
C1 C2 C12 . . 124.1(3) ?
C3 C2 C12 . . 127.2(3) ?
C1 C2 Zr1 . . 73.90(14) ?
C3 C2 Zr1 . . 72.32(14) ?
C12 C2 Zr1 . . 130.61(19) ?
C30 O2 Zr1 . . 166.12(16) ?
C4 C3 C2 . . 108.3(2) ?
C4 C3 C13 . . 125.1(3) ?
C2 C3 C13 . . 125.0(3) ?
C4 C3 Zr1 . . 75.12(15) ?
C2 C3 Zr1 . . 74.92(14) ?
C13 C3 Zr1 . . 127.22(17) ?
C5 C4 C3 . . 107.6(3) ?
C5 C4 C14 . . 124.8(3) ?
C3 C4 C14 . . 127.4(3) ?
C5 C4 Zr1 . . 72.76(14) ?
C3 C4 Zr1 . . 72.55(14) ?
C14 C4 Zr1 . . 124.02(18) ?
C4 C5 C1 . . 108.3(2) ?
C4 C5 C15 . . 124.6(3) ?
C1 C5 C15 . . 126.7(2) ?
C4 C5 Zr1 . . 75.08(14) ?
C1 C5 Zr1 . . 74.84(14) ?
C15 C5 Zr1 . . 121.49(16) ?
C7 C6 C10 . . 108.2(2) ?
C7 C6 C16 . . 124.4(2) ?
C10 C6 C16 . . 124.7(3) ?
C7 C6 Zr1 . . 72.58(15) ?
C10 C6 Zr1 . . 73.15(14) ?
C16 C6 Zr1 . . 134.83(18) ?
C6 C7 C8 . . 108.2(2) ?
C6 C7 C17 . . 123.5(3) ?
C8 C7 C17 . . 126.6(3) ?
C6 C7 Zr1 . . 75.58(14) ?
C8 C7 Zr1 . . 73.83(13) ?
C17 C7 Zr1 . . 128.43(19) ?
C9 C8 C7 . . 108.2(2) ?
C9 C8 C18 . . 124.8(2) ?
C7 C8 C18 . . 126.9(2) ?
C9 C8 Zr1 . . 73.29(13) ?
C7 C8 Zr1 . . 73.99(13) ?
C18 C8 Zr1 . . 121.19(18) ?
C8 C9 C10 . . 107.6(2) ?
C8 C9 C19 . . 124.3(2) ?
C10 C9 C19 . . 127.7(2) ?
C8 C9 Zr1 . . 74.48(13) ?
C10 C9 Zr1 . . 74.88(14) ?
C19 C9 Zr1 . . 122.37(15) ?
C6 C10 C9 . . 107.7(2) ?
C6 C10 C20 . . 124.1(3) ?
C9 C10 C20 . . 127.2(2) ?
C6 C10 Zr1 . . 75.08(15) ?
C9 C10 Zr1 . . 72.50(14) ?
C20 C10 Zr1 . . 127.20(17) ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C2 C12 H12A . . 109.5 ?
C2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C3 C13 H13A . . 109.5 ?
C3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C4 C14 H14A . . 109.5 ?
C4 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C4 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C5 C15 H15A . . 109.5 ?
C5 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C5 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C6 C16 H16A . . 109.5 ?
C6 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C6 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7 C17 H17A . . 109.5 ?
C7 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C7 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C8 C18 H18A . . 109.5 ?
C8 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C8 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C9 C19 H19A . . 109.5 ?
C9 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C9 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C10 C20 H20A . . 109.5 ?
C10 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C10 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C21 C26 . . 118.4(2) ?
O1 C21 C22 . . 121.6(3) ?
C26 C21 C22 . . 119.9(3) ?
C23 C22 C21 . . 117.8(3) ?
C23 C22 C27 . . 120.2(2) ?
C21 C22 C27 . . 122.0(3) ?
C24 C23 C22 . . 123.9(2) ?
C24 C23 H23 . . 118.1 ?
C22 C23 H23 . . 118.1 ?
C23 C24 C25 . . 116.7(3) ?
C23 C24 C28 . . 122.2(3) ?
C25 C24 C28 . . 121.0(3) ?
C26 C25 C24 . . 122.2(3) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 C21 . . 119.5(2) ?
C25 C26 C29 . . 121.2(2) ?
C21 C26 C29 . . 119.3(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O2 C30 C31 . . 118.2(2) ?
O2 C30 B1 . . 121.4(2) ?
C31 C30 B1 . . 120.4(2) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C46 C41 C42 . . 113.9(2) ?
C46 C41 B1 . . 119.9(2) ?
C42 C41 B1 . . 126.2(2) ?
F42 C42 C43 . . 115.7(3) ?
F42 C42 C41 . . 119.8(2) ?
C43 C42 C41 . . 124.4(3) ?
F43 C43 C44 . . 120.2(3) ?
F43 C43 C42 . . 120.5(3) ?
C44 C43 C42 . . 119.3(3) ?
F44 C44 C43 . . 121.4(4) ?
F44 C44 C45 . . 119.6(4) ?
C43 C44 C45 . . 119.0(3) ?
F45 C45 C44 . . 120.2(3) ?
F45 C45 C46 . . 119.9(4) ?
C44 C45 C46 . . 119.9(3) ?
F46 C46 C41 . . 119.8(2) ?
F46 C46 C45 . . 116.7(3) ?
C41 C46 C45 . . 123.5(3) ?
C52 C51 C56 . . 113.5(2) ?
C52 C51 B1 . . 120.8(2) ?
C56 C51 B1 . . 125.5(2) ?
F52 C52 C53 . . 115.5(2) ?
F52 C52 C51 . . 120.7(2) ?
C53 C52 C51 . . 123.8(2) ?
F53 C53 C52 . . 120.6(2) ?
F53 C53 C54 . . 119.4(2) ?
C52 C53 C54 . . 120.1(2) ?
F54 C54 C55 . . 121.1(2) ?
F54 C54 C53 . . 120.4(2) ?
C55 C54 C53 . . 118.6(2) ?
F55 C55 C56 . . 121.2(2) ?
F55 C55 C54 . . 119.3(2) ?
C56 C55 C54 . . 119.5(2) ?
F56 C56 C55 . . 116.0(2) ?
F56 C56 C51 . . 119.4(2) ?
C55 C56 C51 . . 124.6(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.0(3) ?
C11 C1 C2 C3 . . . . 170.7(2) ?
Zr1 C1 C2 C3 . . . . -65.21(17) ?
C5 C1 C2 C12 . . . . -166.3(2) ?
C11 C1 C2 C12 . . . . 4.4(4) ?
Zr1 C1 C2 C12 . . . . 128.5(3) ?
C5 C1 C2 Zr1 . . . . 65.16(16) ?
C11 C1 C2 Zr1 . . . . -124.1(2) ?
C1 C2 C3 C4 . . . . -2.0(3) ?
C12 C2 C3 C4 . . . . 163.7(2) ?
Zr1 C2 C3 C4 . . . . -68.32(17) ?
C1 C2 C3 C13 . . . . -168.5(2) ?
C12 C2 C3 C13 . . . . -2.8(4) ?
Zr1 C2 C3 C13 . . . . 125.2(3) ?
C1 C2 C3 Zr1 . . . . 66.27(16) ?
C12 C2 C3 Zr1 . . . . -128.0(3) ?
C2 C3 C4 C5 . . . . 3.4(3) ?
C13 C3 C4 C5 . . . . 169.8(2) ?
Zr1 C3 C4 C5 . . . . -64.82(17) ?
C2 C3 C4 C14 . . . . -172.0(2) ?
C13 C3 C4 C14 . . . . -5.5(4) ?
Zr1 C3 C4 C14 . . . . 119.9(3) ?
C2 C3 C4 Zr1 . . . . 68.18(17) ?
C13 C3 C4 Zr1 . . . . -125.3(2) ?
C3 C4 C5 C1 . . . . -3.4(3) ?
C14 C4 C5 C1 . . . . 172.1(2) ?
Zr1 C4 C5 C1 . . . . -68.07(16) ?
C3 C4 C5 C15 . . . . -177.1(2) ?
C14 C4 C5 C15 . . . . -1.6(4) ?
Zr1 C4 C5 C15 . . . . 118.2(2) ?
C3 C4 C5 Zr1 . . . . 64.68(17) ?
C14 C4 C5 Zr1 . . . . -119.8(3) ?
C2 C1 C5 C4 . . . . 2.1(3) ?
C11 C1 C5 C4 . . . . -168.4(2) ?
Zr1 C1 C5 C4 . . . . 68.23(16) ?
C2 C1 C5 C15 . . . . 175.7(2) ?
C11 C1 C5 C15 . . . . 5.1(4) ?
Zr1 C1 C5 C15 . . . . -118.2(2) ?
C2 C1 C5 Zr1 . . . . -66.10(17) ?
C11 C1 C5 Zr1 . . . . 123.4(2) ?
C10 C6 C7 C8 . . . . 2.2(3) ?
C16 C6 C7 C8 . . . . -159.9(2) ?
Zr1 C6 C7 C8 . . . . 67.20(17) ?
C10 C6 C7 C17 . . . . 168.2(2) ?
C16 C6 C7 C17 . . . . 6.1(4) ?
Zr1 C6 C7 C17 . . . . -126.8(2) ?
C10 C6 C7 Zr1 . . . . -64.97(17) ?
C16 C6 C7 Zr1 . . . . 132.9(3) ?
C6 C7 C8 C9 . . . . -2.5(3) ?
C17 C7 C8 C9 . . . . -167.9(3) ?
Zr1 C7 C8 C9 . . . . 65.85(17) ?
C6 C7 C8 C18 . . . . 174.3(2) ?
C17 C7 C8 C18 . . . . 8.9(4) ?
Zr1 C7 C8 C18 . . . . -117.3(3) ?
C6 C7 C8 Zr1 . . . . -68.37(18) ?
C17 C7 C8 Zr1 . . . . 126.2(3) ?
C7 C8 C9 C10 . . . . 1.8(3) ?
C18 C8 C9 C10 . . . . -175.1(2) ?
Zr1 C8 C9 C10 . . . . 68.16(16) ?
C7 C8 C9 C19 . . . . 174.8(2) ?
C18 C8 C9 C19 . . . . -2.1(4) ?
Zr1 C8 C9 C19 . . . . -118.9(2) ?
C7 C8 C9 Zr1 . . . . -66.32(17) ?
C18 C8 C9 Zr1 . . . . 116.7(2) ?
C7 C6 C10 C9 . . . . -1.1(3) ?
C16 C6 C10 C9 . . . . 161.0(2) ?
Zr1 C6 C10 C9 . . . . -65.68(16) ?
C7 C6 C10 C20 . . . . -170.3(2) ?
C16 C6 C10 C20 . . . . -8.2(4) ?
Zr1 C6 C10 C20 . . . . 125.1(2) ?
C7 C6 C10 Zr1 . . . . 64.60(18) ?
C16 C6 C10 Zr1 . . . . -133.3(2) ?
C8 C9 C10 C6 . . . . -0.5(3) ?
C19 C9 C10 C6 . . . . -173.1(2) ?
Zr1 C9 C10 C6 . . . . 67.42(17) ?
C8 C9 C10 C20 . . . . 168.3(2) ?
C19 C9 C10 C20 . . . . -4.4(4) ?
Zr1 C9 C10 C20 . . . . -123.8(3) ?
C8 C9 C10 Zr1 . . . . -67.88(16) ?
C19 C9 C10 Zr1 . . . . 119.5(2) ?
O1 C21 C22 C23 . . . . -178.4(2) ?
C26 C21 C22 C23 . . . . 1.2(4) ?
O1 C21 C22 C27 . . . . 0.5(4) ?
C26 C21 C22 C27 . . . . -180.0(2) ?
C21 C22 C23 C24 . . . . -0.3(4) ?
C27 C22 C23 C24 . . . . -179.2(3) ?
C22 C23 C24 C25 . . . . -1.0(4) ?
C22 C23 C24 C28 . . . . 175.1(2) ?
C23 C24 C25 C26 . . . . 1.5(4) ?
C28 C24 C25 C26 . . . . -174.6(2) ?
C24 C25 C26 C21 . . . . -0.7(4) ?
C24 C25 C26 C29 . . . . 176.6(2) ?
O1 C21 C26 C25 . . . . 178.9(2) ?
C22 C21 C26 C25 . . . . -0.7(3) ?
O1 C21 C26 C29 . . . . 1.5(3) ?
C22 C21 C26 C29 . . . . -178.1(2) ?
Zr1 O2 C30 C31 . . . . -39.9(7) ?
Zr1 O2 C30 B1 . . . . 136.4(6) ?
C51 B1 C30 O2 . . . . -153.3(2) ?
C41 B1 C30 O2 . . . . 82.0(3) ?
C51 B1 C30 C31 . . . . 22.9(3) ?
C41 B1 C30 C31 . . . . -101.7(2) ?
C30 B1 C41 C46 . . . . -153.8(2) ?
C51 B1 C41 C46 . . . . 79.5(3) ?
C30 B1 C41 C42 . . . . 27.7(3) ?
C51 B1 C41 C42 . . . . -99.0(3) ?
C46 C41 C42 F42 . . . . -177.3(2) ?
B1 C41 C42 F42 . . . . 1.3(4) ?
C46 C41 C42 C43 . . . . 2.4(4) ?
B1 C41 C42 C43 . . . . -179.0(2) ?
F42 C42 C43 F43 . . . . 0.4(4) ?
C41 C42 C43 F43 . . . . -179.4(2) ?
F42 C42 C43 C44 . . . . 179.1(2) ?
C41 C42 C43 C44 . . . . -0.6(4) ?
F43 C43 C44 F44 . . . . -1.8(4) ?
C42 C43 C44 F44 . . . . 179.4(2) ?
F43 C43 C44 C45 . . . . 177.0(2) ?
C42 C43 C44 C45 . . . . -1.8(4) ?
F44 C44 C45 F45 . . . . 0.8(4) ?
C43 C44 C45 F45 . . . . -178.0(3) ?
F44 C44 C45 C46 . . . . -179.0(2) ?
C43 C44 C45 C46 . . . . 2.2(4) ?
C42 C41 C46 F46 . . . . 177.2(2) ?
B1 C41 C46 F46 . . . . -1.5(3) ?
C42 C41 C46 C45 . . . . -2.0(4) ?
B1 C41 C46 C45 . . . . 179.4(2) ?
F45 C45 C46 F46 . . . . 0.8(4) ?
C44 C45 C46 F46 . . . . -179.4(2) ?
F45 C45 C46 C41 . . . . 179.9(2) ?
C44 C45 C46 C41 . . . . -0.3(4) ?
C30 B1 C51 C52 . . . . 104.9(2) ?
C41 B1 C51 C52 . . . . -128.8(2) ?
C30 B1 C51 C56 . . . . -80.6(3) ?
C41 B1 C51 C56 . . . . 45.7(3) ?
C56 C51 C52 F52 . . . . -180.0(2) ?
B1 C51 C52 F52 . . . . -4.8(3) ?
C56 C51 C52 C53 . . . . -0.8(4) ?
B1 C51 C52 C53 . . . . 174.4(2) ?
F52 C52 C53 F53 . . . . 0.0(4) ?
C51 C52 C53 F53 . . . . -179.2(2) ?
F52 C52 C53 C54 . . . . 179.6(2) ?
C51 C52 C53 C54 . . . . 0.4(4) ?
F53 C53 C54 F54 . . . . -0.7(4) ?
C52 C53 C54 F54 . . . . 179.6(2) ?
F53 C53 C54 C55 . . . . 179.5(2) ?
C52 C53 C54 C55 . . . . -0.2(4) ?
F54 C54 C55 F55 . . . . 0.1(4) ?
C53 C54 C55 F55 . . . . 180.0(2) ?
F54 C54 C55 C56 . . . . -179.4(2) ?
C53 C54 C55 C56 . . . . 0.4(4) ?
F55 C55 C56 F56 . . . . 0.0(3) ?
C54 C55 C56 F56 . . . . 179.6(2) ?
F55 C55 C56 C51 . . . . 179.6(2) ?
C54 C55 C56 C51 . . . . -0.9(4) ?
C52 C51 C56 F56 . . . . -179.5(2) ?
B1 C51 C56 F56 . . . . 5.6(3) ?
C52 C51 C56 C55 . . . . 1.0(4) ?
B1 C51 C56 C55 . . . . -173.9(2) ?


