# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_updated-NU1000
_database_code_depnum_ccdc_archive 'CCDC 1580411'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C88 H44 O32 Zr6'
_chemical_formula_sum            'C88 H44 O32 Zr6'
_chemical_formula_weight         2160.55

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'

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

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

_cell_length_a                   39.2679(14)
_cell_length_b                   39.2679(14)
_cell_length_c                   16.5666(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22123(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8878
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      66.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.487
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_reflns_number            73252
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         66.624
_diffrn_reflns_theta_full        66.624
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7194
_reflns_number_gt                5867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir2014 (Burla et al, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+45.9718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7194
_refine_ls_number_parameters     155
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49243(14) 0.09362(11) 0.1335(2) 0.0481(11) Uani 1 1 d . . . . .
C2 C 0.49206(17) 0.12536(12) 0.1837(2) 0.0593(14) Uani 1 1 d . . . . .
C3 C 0.4625(2) 0.11563(15) 0.2403(3) 0.0757(17) Uani 1 1 d . . . . .
H1 H 0.442486 0.089670 0.246259 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4630(2) 0.14506(17) 0.2882(3) 0.095(2) Uani 1 1 d . . . . .
H2 H 0.443248 0.138428 0.326249 0.114 Uiso 1 1 calc R U . . .
C5 C 0.4920(2) 0.18361(15) 0.2802(3) 0.084(2) Uani 1 1 d . . . . .
C6 C 0.5209(2) 0.19293(14) 0.2230(3) 0.084(2) Uani 1 1 d . . . . .
H3 H 0.540510 0.218980 0.216167 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5210(2) 0.16380(13) 0.1753(3) 0.0751(17) Uani 1 1 d . . . . .
H4 H 0.540863 0.170491 0.137524 0.090 Uiso 1 1 calc R U . . .
C8 C 0.4925(3) 0.18389(18) 0.4593(3) 0.124(3) Uani 1 1 d . . . . .
H5 H 0.493210 0.163505 0.432087 0.149 Uiso 1 1 calc R U . . .
C9 C 0.4916(3) 0.21414(17) 0.4135(3) 0.100(3) Uani 1 1 d . . . . .
C10 C 0.4911(4) 0.24555(18) 0.4561(4) 0.102(4) Uani 1 2 d S T P . .
C11 C 0.4932(2) 0.21592(17) 0.3292(3) 0.093(2) Uani 1 1 d . . . . .
C12 C 0.4934(3) 0.24671(16) 0.2898(4) 0.091(3) Uani 1 2 d S T P . .
H6 H 0.493710 0.246855 0.233673 0.109 Uiso 1 2 calc R U P . .
O1 O 0.46673(10) 0.05926(8) 0.1482(2) 0.0642(10) Uani 1 1 d . . . . .
O2 O 0.51888(9) 0.10521(7) 0.08097(15) 0.0455(7) Uani 1 1 d . . . . .
O3 O 0.47156(14) 0.03602(10) 0.000000 0.0548(13) Uani 1 2 d S T P . .
O4 O 0.51750(6) 0.03499(12) 0.1074(3) 0.0701(15) Uani 1 2 d S TU P . .
O5 O 0.39915(12) 0.000000 0.0974(3) 0.0658(13) Uani 1 2 d S TU P . .
O6 O 0.45847(15) 0.000000 0.2386(2) 0.0723(16) Uani 1 2 d S T P . .
Zr1 Zr 0.53599(2) 0.07198(2) 0.000000 0.03033(18) Uani 1 4 d S T P . .
Zr2 Zr 0.45497(2) 0.000000 0.10671(2) 0.03411(16) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.240(5) . ?
C1 O2 1.253(5) . ?
C1 C2 1.505(5) . ?
C2 C7 1.369(7) . ?
C2 C3 1.390(7) . ?
C3 C4 1.393(6) . ?
C4 C5 1.372(9) . ?
C5 C6 1.381(8) . ?
C5 C11 1.487(6) . ?
C6 C7 1.392(6) . ?
C8 C8 1.350(10) 14_556 ?
C8 C9 1.426(6) . ?
C9 C11 1.398(6) . ?
C9 C10 1.429(5) . ?
C10 C10 1.454(13) 14_556 ?
C11 C12 1.370(5) . ?
O1 Zr2 2.242(3) . ?
O2 Zr1 2.198(3) . ?
O3 Zr2 2.151(2) 14 ?
O3 Zr2 2.151(2) . ?
O3 Zr1 2.196(4) . ?
O4 Zr2 2.132(2) . ?
O4 Zr2 2.132(2) 2_655 ?
O4 Zr1 2.179(4) . ?
O5 Zr2 2.197(5) . ?
O6 Zr2 2.189(4) . ?
Zr1 Zr2 3.4992(5) 13_655 ?
Zr1 Zr2 3.4992(5) 2_655 ?
Zr1 Zr2 3.4992(5) . ?
Zr1 Zr2 3.4992(5) 14 ?
Zr2 Zr2 3.5358(8) 14 ?
Zr2 Zr2 3.5369(10) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 127.4(3) . . ?
O1 C1 C2 117.0(4) . . ?
O2 C1 C2 115.6(4) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 120.7(5) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.5(5) . . ?
C5 C4 C3 121.4(6) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C11 123.0(6) . . ?
C6 C5 C11 118.5(5) . . ?
C5 C6 C7 120.8(5) . . ?
C2 C7 C6 120.4(6) . . ?
C8 C8 C9 122.1(3) 14_556 . ?
C11 C9 C8 123.6(4) . . ?
C11 C9 C10 118.0(4) . . ?
C8 C9 C10 118.3(4) . . ?
C9 C10 C9 120.8(6) . 20 ?
C9 C10 C10 119.6(3) . 14_556 ?
C9 C10 C10 119.6(3) 20 14_556 ?
C12 C11 C9 120.0(4) . . ?
C12 C11 C5 118.4(4) . . ?
C9 C11 C5 121.4(4) . . ?
C11 C12 C11 123.1(6) . 20 ?
C1 O1 Zr2 134.6(3) . . ?
C1 O2 Zr1 130.7(2) . . ?
Zr2 O3 Zr2 110.51(16) 14 . ?
Zr2 O3 Zr1 107.20(16) 14 . ?
Zr2 O3 Zr1 107.19(16) . . ?
Zr2 O4 Zr2 112.12(19) . 2_655 ?
Zr2 O4 Zr1 108.53(15) . . ?
Zr2 O4 Zr1 108.53(15) 2_655 . ?
O4 Zr1 O4 109.5(3) 14 . ?
O4 Zr1 O3 71.26(9) 14 19_655 ?
O4 Zr1 O3 71.25(9) . 19_655 ?
O4 Zr1 O3 71.25(9) 14 . ?
O4 Zr1 O3 71.25(9) . . ?
O3 Zr1 O3 112.3(2) 19_655 . ?
O4 Zr1 O2 142.68(8) 14 19_655 ?
O4 Zr1 O2 78.37(13) . 19_655 ?
O3 Zr1 O2 77.63(12) 19_655 19_655 ?
O3 Zr1 O2 141.89(7) . 19_655 ?
O4 Zr1 O2 78.37(13) 14 12_655 ?
O4 Zr1 O2 142.68(8) . 12_655 ?
O3 Zr1 O2 77.63(12) 19_655 12_655 ?
O3 Zr1 O2 141.89(7) . 12_655 ?
O2 Zr1 O2 75.23(14) 19_655 12_655 ?
O4 Zr1 O2 142.67(8) 14 . ?
O4 Zr1 O2 78.37(13) . . ?
O3 Zr1 O2 141.89(7) 19_655 . ?
O3 Zr1 O2 77.63(12) . . ?
O2 Zr1 O2 74.11(16) 19_655 . ?
O2 Zr1 O2 118.11(14) 12_655 . ?
O4 Zr1 O2 78.36(13) 14 14 ?
O4 Zr1 O2 142.67(8) . 14 ?
O3 Zr1 O2 141.89(7) 19_655 14 ?
O3 Zr1 O2 77.63(12) . 14 ?
O2 Zr1 O2 118.11(14) 19_655 14 ?
O2 Zr1 O2 74.11(16) 12_655 14 ?
O2 Zr1 O2 75.23(14) . 14 ?
O4 Zr1 Zr2 35.29(7) 14 13_655 ?
O4 Zr1 Zr2 90.51(12) . 13_655 ?
O3 Zr1 Zr2 35.97(6) 19_655 13_655 ?
O3 Zr1 Zr2 91.73(10) . 13_655 ?
O2 Zr1 Zr2 111.32(8) 19_655 13_655 ?
O2 Zr1 Zr2 75.33(7) 12_655 13_655 ?
O2 Zr1 Zr2 166.55(7) . 13_655 ?
O2 Zr1 Zr2 110.85(7) 14 13_655 ?
O4 Zr1 Zr2 90.51(12) 14 2_655 ?
O4 Zr1 Zr2 35.28(7) . 2_655 ?
O3 Zr1 Zr2 35.97(6) 19_655 2_655 ?
O3 Zr1 Zr2 91.73(10) . 2_655 ?
O2 Zr1 Zr2 75.33(7) 19_655 2_655 ?
O2 Zr1 Zr2 111.32(8) 12_655 2_655 ?
O2 Zr1 Zr2 110.85(7) . 2_655 ?
O2 Zr1 Zr2 166.55(7) 14 2_655 ?
Zr2 Zr1 Zr2 60.692(15) 13_655 2_655 ?
O4 Zr1 Zr2 90.51(12) 14 . ?
O4 Zr1 Zr2 35.28(7) . . ?
O3 Zr1 Zr2 91.73(10) 19_655 . ?
O3 Zr1 Zr2 35.97(6) . . ?
O2 Zr1 Zr2 110.85(7) 19_655 . ?
O2 Zr1 Zr2 166.55(7) 12_655 . ?
O2 Zr1 Zr2 75.33(7) . . ?
O2 Zr1 Zr2 111.31(8) 14 . ?
Zr2 Zr1 Zr2 91.224(16) 13_655 . ?
Zr2 Zr1 Zr2 60.715(16) 2_655 . ?
O4 Zr1 Zr2 35.28(7) 14 14 ?
O4 Zr1 Zr2 90.51(12) . 14 ?
O3 Zr1 Zr2 91.73(10) 19_655 14 ?
O3 Zr1 Zr2 35.97(6) . 14 ?
O2 Zr1 Zr2 166.55(7) 19_655 14 ?
O2 Zr1 Zr2 110.85(7) 12_655 14 ?
O2 Zr1 Zr2 111.31(8) . 14 ?
O2 Zr1 Zr2 75.33(7) 14 14 ?
Zr2 Zr1 Zr2 60.716(16) 13_655 14 ?
Zr2 Zr1 Zr2 91.224(16) 2_655 14 ?
Zr2 Zr1 Zr2 60.693(15) . 14 ?
O4 Zr2 O4 67.87(19) . 2_655 ?
O4 Zr2 O3 73.02(16) . . ?
O4 Zr2 O3 110.1(2) 2_655 . ?
O4 Zr2 O3 110.1(2) . 7 ?
O4 Zr2 O3 73.03(16) 2_655 7 ?
O3 Zr2 O3 69.41(16) . 7 ?
O4 Zr2 O6 86.70(19) . . ?
O4 Zr2 O6 86.70(19) 2_655 . ?
O3 Zr2 O6 145.26(8) . . ?
O3 Zr2 O6 145.25(8) 7 . ?
O4 Zr2 O5 145.89(9) . . ?
O4 Zr2 O5 145.89(9) 2_655 . ?
O3 Zr2 O5 85.21(18) . . ?
O3 Zr2 O5 85.21(18) 7 . ?
O6 Zr2 O5 97.6(2) . . ?
O4 Zr2 O1 75.88(14) . . ?
O4 Zr2 O1 139.44(13) 2_655 . ?
O3 Zr2 O1 74.47(12) . . ?
O3 Zr2 O1 139.09(13) 7 . ?
O6 Zr2 O1 73.35(11) . . ?
O5 Zr2 O1 73.11(11) . . ?
O4 Zr2 O1 139.44(13) . 24 ?
O4 Zr2 O1 75.88(14) 2_655 24 ?
O3 Zr2 O1 139.09(13) . 24 ?
O3 Zr2 O1 74.47(12) 7 24 ?
O6 Zr2 O1 73.35(11) . 24 ?
O5 Zr2 O1 73.11(11) . 24 ?
O1 Zr2 O1 128.03(16) . 24 ?
O4 Zr2 Zr1 88.51(12) . 13_655 ?
O4 Zr2 Zr1 36.19(11) 2_655 13_655 ?
O3 Zr2 Zr1 89.78(11) . 13_655 ?
O3 Zr2 Zr1 36.83(12) 7 13_655 ?
O6 Zr2 Zr1 118.19(10) . 13_655 ?
O5 Zr2 Zr1 117.94(9) . 13_655 ?
O1 Zr2 Zr1 160.37(8) . 13_655 ?
O1 Zr2 Zr1 71.60(8) 24 13_655 ?
O4 Zr2 Zr1 36.19(11) . . ?
O4 Zr2 Zr1 88.51(12) 2_655 . ?
O3 Zr2 Zr1 36.83(12) . . ?
O3 Zr2 Zr1 89.78(11) 7 . ?
O6 Zr2 Zr1 118.19(10) . . ?
O5 Zr2 Zr1 117.94(9) . . ?
O1 Zr2 Zr1 71.60(8) . . ?
O1 Zr2 Zr1 160.37(8) 24 . ?
Zr1 Zr2 Zr1 88.776(16) 13_655 . ?
O4 Zr2 Zr2 90.31(13) . 14 ?
O4 Zr2 Zr2 90.31(13) 2_655 14 ?
O3 Zr2 Zr2 34.74(8) . 14 ?
O3 Zr2 Zr2 34.75(8) 7 14 ?
O6 Zr2 Zr2 176.40(16) . 14 ?
O5 Zr2 Zr2 85.97(14) . 14 ?
O1 Zr2 Zr2 107.86(9) . 14 ?
O1 Zr2 Zr2 107.86(9) 24 14 ?
Zr1 Zr2 Zr2 59.653(7) 13_655 14 ?
Zr1 Zr2 Zr2 59.654(7) . 14 ?
O4 Zr2 Zr2 33.94(9) . 2_655 ?
O4 Zr2 Zr2 33.94(9) 2_655 2_655 ?
O3 Zr2 Zr2 91.48(14) . 2_655 ?
O3 Zr2 Zr2 91.48(14) 7 2_655 ?
O6 Zr2 Zr2 86.40(16) . 2_655 ?
O5 Zr2 Zr2 175.97(14) . 2_655 ?
O1 Zr2 Zr2 108.23(10) . 2_655 ?
O1 Zr2 Zr2 108.23(10) 24 2_655 ?
Zr1 Zr2 Zr2 59.642(8) 13_655 2_655 ?
Zr1 Zr2 Zr2 59.643(8) . 2_655 ?
Zr2 Zr2 Zr2 90.000(1) 14 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 175.4(5) . . . . ?
O2 C1 C2 C7 -4.9(7) . . . . ?
O1 C1 C2 C3 -3.5(7) . . . . ?
O2 C1 C2 C3 176.3(5) . . . . ?
C7 C2 C3 C4 -0.7(9) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C3 C4 C5 C11 179.0(6) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C11 C5 C6 C7 -179.8(6) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 -178.8(5) . . . . ?
C5 C6 C7 C2 0.9(9) . . . . ?
C8 C8 C9 C11 177.2(6) 14_556 . . . ?
C8 C8 C9 C10 0.8(11) 14_556 . . . ?
C11 C9 C10 C9 1.1(17) . . . 20 ?
C8 C9 C10 C9 177.7(7) . . . 20 ?
C11 C9 C10 C10 -177.4(6) . . . 14_556 ?
C8 C9 C10 C10 -0.8(11) . . . 14_556 ?
C8 C9 C11 C12 -177.9(9) . . . . ?
C10 C9 C11 C12 -1.5(14) . . . . ?
C8 C9 C11 C5 6.4(14) . . . . ?
C10 C9 C11 C5 -177.2(9) . . . . ?
C4 C5 C11 C12 -122.4(9) . . . . ?
C6 C5 C11 C12 56.2(11) . . . . ?
C4 C5 C11 C9 53.4(11) . . . . ?
C6 C5 C11 C9 -128.0(8) . . . . ?
C9 C11 C12 C11 1.9(18) . . . 20 ?
C5 C11 C12 C11 177.8(7) . . . 20 ?
O2 C1 O1 Zr2 7.9(8) . . . . ?
C2 C1 O1 Zr2 -172.4(3) . . . . ?
O1 C1 O2 Zr1 -6.4(8) . . . . ?
C2 C1 O2 Zr1 173.9(3) . . . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.082



_chemical_name_systematic        NU1000
