# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1557570'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C126 H92 N2 O35 Zr6'
_chemical_formula_sum            'C126 H92 N2 O35 Zr6'
_chemical_formula_weight         2741.34

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'
N N 0.0061 0.0033 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.487(4)
_cell_length_b                   30.487(4)
_cell_length_c                   15.094(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12150(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4804
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4146
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3745
_exptl_absorpt_correction_T_max  0.4694
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26385
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.08
_reflns_number_total             4804
_reflns_number_gt                4001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0693P)²+30.6987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4804
_refine_ls_number_parameters     259
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.072345(10) 0.057750(10) 0.09448(2) 0.03517(14) Uani 1 1 d . . .
O1 O 0.11648(9) 0.13971(8) 0.06361(16) 0.0504(6) Uani 1 1 d . . .
O2 O 0.07864(9) 0.14921(9) -0.06039(18) 0.0550(6) Uani 1 1 d . . .
O3 O 0.35945(9) 0.60085(9) 0.45591(18) 0.0560(6) Uani 1 1 d . . .
O4 O 0.27433(9) 0.57077(9) 0.45781(17) 0.0548(6) Uani 1 1 d . . .
O5 O 0.0162(2) 0.0818(2) 0.0597(4) 0.0379(12) Uani 0.50 1 d P . 1
O5' O 0.01240(18) 0.0614(2) 0.0337(4) 0.0344(12) Uani 0.50 1 d P . 2
O6 O 0.0000 0.0000 0.1400(3) 0.0533(11) Uani 1 3 d S . .
C1 C 0.2448(2) 0.38236(15) 0.0185(3) 0.0767(13) Uani 1 1 d . A .
C2 C 0.25481(18) 0.40704(15) 0.0996(3) 0.0717(12) Uani 1 1 d . . .
H2 H 0.2409 0.3880 0.1507 0.086 Uiso 1 1 calc R . .
C3 C 0.28498(17) 0.45921(15) 0.1069(3) 0.0726(12) Uani 1 1 d . B .
C4 C 0.3058(2) 0.48678(17) 0.0289(4) 0.0895(17) Uani 1 1 d . . .
H4 H 0.3268 0.5217 0.0319 0.107 Uiso 1 1 calc R . .
C5 C 0.2957(2) 0.46286(17) -0.0519(4) 0.0950(18) Uani 1 1 d U . .
H5 H 0.3090 0.4818 -0.1033 0.114 Uiso 1 1 calc R . .
C6 C 0.2657(2) 0.41063(17) -0.0573(4) 0.0945(17) Uani 1 1 d U . .
H6 H 0.2597 0.3946 -0.1120 0.113 Uiso 1 1 calc R . .
C7 C 0.21104(19) 0.32659(15) 0.0139(3) 0.0745(13) Uani 1 1 d D . .
C8 C 0.1829(7) 0.3037(9) -0.0618(12) 0.077(5) Uani 0.50 1 d PDU A 1
H8 H 0.1865 0.3233 -0.1114 0.092 Uiso 0.50 1 calc PR A 1
C8' C 0.1683(6) 0.3046(10) -0.0436(12) 0.077(5) Uani 0.50 1 d PDU A 2
H8' H 0.1611 0.3255 -0.0781 0.092 Uiso 0.50 1 calc PR A 2
C9 C 0.1498(12) 0.2523(9) -0.0645(17) 0.077(7) Uani 0.50 1 d PD A 1
H9 H 0.1297 0.2380 -0.1143 0.092 Uiso 0.50 1 calc PR A 1
C9' C 0.1377(13) 0.2532(9) -0.0487(17) 0.077(7) Uani 0.50 1 d PD A 2
H9' H 0.1112 0.2393 -0.0893 0.092 Uiso 0.50 1 calc PR A 2
C10 C 0.14601(16) 0.22140(13) 0.0068(3) 0.0604(10) Uani 1 1 d D . .
C11 C 0.18085(19) 0.24313(16) 0.0739(3) 0.0808(14) Uani 1 1 d . A .
H11 H 0.1830 0.2227 0.1174 0.097 Uiso 1 1 calc R . .
C12 C 0.2129(2) 0.29510(16) 0.0776(3) 0.0886(16) Uani 1 1 d . A .
H12 H 0.2360 0.3090 0.1238 0.106 Uiso 1 1 calc R . .
C13 C 0.11085(14) 0.16585(14) 0.0037(2) 0.0518(9) Uani 1 1 d . . .
C14 C 0.29359(16) 0.48585(16) 0.1922(3) 0.0753(13) Uani 1 1 d D . .
C15 C 0.3361(6) 0.5355(5) 0.1983(12) 0.089(5) Uani 0.50 1 d PDU B 1
H15 H 0.3582 0.5503 0.1510 0.107 Uiso 0.50 1 calc PR B 1
C15' C 0.3429(6) 0.5201(5) 0.2269(11) 0.089(5) Uani 0.50 1 d PDU B 2
H15' H 0.3711 0.5233 0.1972 0.107 Uiso 0.50 1 calc PR B 2
C16 C 0.3431(8) 0.5612(8) 0.2786(12) 0.094(7) Uani 0.50 1 d PD B 1
H16 H 0.3719 0.5928 0.2862 0.112 Uiso 0.50 1 calc PR B 1
C16' C 0.3503(7) 0.5484(8) 0.3024(13) 0.094(7) Uani 0.50 1 d PD B 2
H16' H 0.3827 0.5718 0.3218 0.112 Uiso 0.50 1 calc PR B 2
C17 C 0.30765(15) 0.54066(15) 0.3483(3) 0.0670(12) Uani 1 1 d D . .
C18 C 0.26234(15) 0.49783(15) 0.3315(3) 0.0631(10) Uani 1 1 d . B .
H18 H 0.2359 0.4873 0.3718 0.076 Uiso 1 1 calc R . .
C19 C 0.25552(16) 0.47009(14) 0.2555(3) 0.0645(11) Uani 1 1 d . B .
H19 H 0.2249 0.4403 0.2465 0.077 Uiso 1 1 calc R . .
C20 C 0.31407(14) 0.57299(14) 0.4278(3) 0.0554(9) Uani 1 1 d . B .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O5' 1.959(6) 11 ?
Zr1 O5' 2.097(5) . ?
Zr1 O5' 2.098(5) 3 ?
Zr1 O6 2.1341(16) . ?
Zr1 O1 2.216(2) . ?
Zr1 O5 2.223(6) 3 ?
Zr1 O3 2.223(2) 18_545 ?
Zr1 O4 2.230(2) 16 ?
Zr1 O2 2.235(2) 11 ?
Zr1 O5 2.237(5) . ?
Zr1 O5 2.342(6) 11 ?
Zr1 Zr1 3.4951(7) 11 ?
O1 C13 1.273(4) . ?
O2 C13 1.288(4) . ?
O2 Zr1 2.235(2) 12 ?
O3 C20 1.281(4) . ?
O3 Zr1 2.223(2) 17 ?
O4 C20 1.263(4) . ?
O4 Zr1 2.230(2) 16 ?
O5 Zr1 2.223(6) 2 ?
O5 Zr1 2.342(6) 12 ?
O5' Zr1 1.959(6) 12 ?
O5' Zr1 2.098(5) 2 ?
O6 Zr1 2.1341(16) 3 ?
O6 Zr1 2.1341(16) 2 ?
C1 C6 1.381(7) . ?
C1 C2 1.389(6) . ?
C1 C7 1.485(5) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(7) . ?
C3 C14 1.475(6) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.380(6) . ?
C7 C8 1.389(14) . ?
C7 C8' 1.424(15) . ?
C8 C9 1.377(15) . ?
C8 H8 0.9300 . ?
C8' C9' 1.369(15) . ?
C8' H8' 0.9300 . ?
C9 C10 1.396(16) . ?
C9 H9 0.9300 . ?
C9' C10 1.396(16) . ?
C9' H9' 0.9300 . ?
C10 C11 1.374(6) . ?
C10 C13 1.485(5) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.391(6) . ?
C14 C15 1.420(13) . ?
C14 C15' 1.432(13) . ?
C15 C16 1.402(15) . ?
C15 H15 0.9300 . ?
C15' C16' 1.380(15) . ?
C15' H15' 0.9300 . ?
C16 C17 1.410(15) . ?
C16 H16 0.9300 . ?
C16' C17 1.386(15) . ?
C16' H16' 0.9300 . ?
C17 C18 1.369(5) . ?
C17 C20 1.502(5) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
O5' Zr1 O5' 58.8(2) 11 . ?
O5' Zr1 O5' 58.8(2) 11 3 ?
O5' Zr1 O5' 90.2(3) . 3 ?
O5' Zr1 O6 99.8(2) 11 . ?
O5' Zr1 O6 67.43(17) . . ?
O5' Zr1 O6 67.42(17) 3 . ?
O5' Zr1 O1 84.93(17) 11 . ?
O5' Zr1 O1 84.37(16) . . ?
O5' Zr1 O1 139.74(17) 3 . ?
O6 Zr1 O1 142.42(7) . . ?
O5' Zr1 O5 72.9(2) 11 3 ?
O5' Zr1 O5 108.1(3) . 3 ?
O5' Zr1 O5 18.20(14) 3 3 ?
O6 Zr1 O5 72.92(15) . 3 ?
O1 Zr1 O5 142.21(16) . 3 ?
O5' Zr1 O3 141.73(16) 11 18_545 ?
O5' Zr1 O3 143.00(17) . 18_545 ?
O5' Zr1 O3 86.01(17) 3 18_545 ?
O6 Zr1 O3 77.22(12) . 18_545 ?
O1 Zr1 O3 120.78(9) . 18_545 ?
O5 Zr1 O3 69.81(17) 3 18_545 ?
O5' Zr1 O4 140.60(16) 11 16 ?
O5' Zr1 O4 85.39(17) . 16 ?
O5' Zr1 O4 144.39(17) 3 16 ?
O6 Zr1 O4 78.34(11) . 16 ?
O1 Zr1 O4 74.98(9) . 16 ?
O5 Zr1 O4 139.80(17) 3 16 ?
O3 Zr1 O4 76.92(10) 18_545 16 ?
O5' Zr1 O2 83.60(16) 11 11 ?
O5' Zr1 O2 139.09(17) . 11 ?
O5' Zr1 O2 82.47(16) 3 11 ?
O6 Zr1 O2 141.21(7) . 11 ?
O1 Zr1 O2 76.22(10) . 11 ?
O5 Zr1 O2 71.31(16) 3 11 ?
O3 Zr1 O2 76.81(10) 18_545 11 ?
O4 Zr1 O2 122.40(10) 16 11 ?
O5' Zr1 O5 72.9(2) 11 . ?
O5' Zr1 O5 18.07(14) . . ?
O5' Zr1 O5 107.9(3) 3 . ?
O6 Zr1 O5 72.64(15) . . ?
O1 Zr1 O5 73.33(16) . . ?
O5 Zr1 O5 125.5(3) 3 . ?
O3 Zr1 O5 138.04(17) 18_545 . ?
O4 Zr1 O5 68.99(16) 16 . ?
O2 Zr1 O5 142.78(16) 11 . ?
O5' Zr1 O5 15.54(18) 11 11 ?
O5' Zr1 O5 68.1(3) . 11 ?
O5' Zr1 O5 68.4(2) 3 11 ?
O6 Zr1 O5 115.38(18) . 11 ?
O1 Zr1 O5 72.61(15) . 11 ?
O5 Zr1 O5 79.24(18) 3 11 ?
O3 Zr1 O5 141.48(15) 18_545 11 ?
O4 Zr1 O5 139.56(15) 16 11 ?
O2 Zr1 O5 71.84(15) 11 11 ?
O5 Zr1 O5 78.97(18) . 11 ?
O5' Zr1 Zr1 31.67(14) 11 11 ?
O5' Zr1 Zr1 80.65(16) . 11 ?
O5' Zr1 Zr1 29.37(15) 3 11 ?
O6 Zr1 Zr1 89.39(11) . 11 ?
O1 Zr1 Zr1 110.73(6) . 11 ?
O5 Zr1 Zr1 41.31(15) 3 11 ?
O3 Zr1 Zr1 110.33(7) 18_545 11 ?
O4 Zr1 Zr1 164.18(6) 16 11 ?
O2 Zr1 Zr1 73.38(7) 11 11 ?
O5 Zr1 Zr1 97.98(15) . 11 ?
O5 Zr1 Zr1 39.14(13) 11 11 ?
C13 O1 Zr1 131.3(2) . . ?
C13 O2 Zr1 132.9(2) . 12 ?
C20 O3 Zr1 132.3(2) . 17 ?
C20 O4 Zr1 132.1(2) . 16 ?
Zr1 O5 Zr1 103.4(2) 2 . ?
Zr1 O5 Zr1 99.9(2) 2 12 ?
Zr1 O5 Zr1 99.5(2) . 12 ?
Zr1 O5' Zr1 119.0(3) 12 . ?
Zr1 O5' Zr1 119.0(2) 12 2 ?
Zr1 O5' Zr1 113.1(3) . 2 ?
Zr1 O6 Zr1 110.13(12) 3 2 ?
Zr1 O6 Zr1 110.13(12) 3 . ?
Zr1 O6 Zr1 110.13(12) 2 . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C7 121.0(4) . . ?
C2 C1 C7 120.0(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C14 122.2(4) . . ?
C4 C3 C14 120.1(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.1(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 116.9(12) . . ?
C12 C7 C8' 116.3(12) . . ?
C8 C7 C8' 22.0(14) . . ?
C12 C7 C1 121.2(4) . . ?
C8 C7 C1 120.9(12) . . ?
C8' C7 C1 121.0(12) . . ?
C9 C8 C7 121(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9' C8' C7 121(2) . . ?
C9' C8' H8' 119.6 . . ?
C7 C8' H8' 119.6 . . ?
C8 C9 C10 121(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C8' C9' C10 120(3) . . ?
C8' C9' H9' 119.8 . . ?
C10 C9' H9' 119.8 . . ?
C11 C10 C9 117.3(13) . . ?
C11 C10 C9' 118.2(13) . . ?
C9 C10 C9' 19(3) . . ?
C11 C10 C13 121.1(4) . . ?
C9 C10 C13 120.9(13) . . ?
C9' C10 C13 119.6(13) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 121.1(4) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O1 C13 O2 127.0(3) . . ?
O1 C13 C10 116.4(3) . . ?
O2 C13 C10 116.5(3) . . ?
C19 C14 C15 118.9(8) . . ?
C19 C14 C15' 113.0(8) . . ?
C15 C14 C15' 30.1(10) . . ?
C19 C14 C3 121.5(4) . . ?
C15 C14 C3 117.4(8) . . ?
C15' C14 C3 123.6(8) . . ?
C16 C15 C14 117.1(16) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C16' C15' C14 122.8(17) . . ?
C16' C15' H15' 118.6 . . ?
C14 C15' H15' 118.6 . . ?
C15 C16 C17 121.9(18) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C15' C16' C17 117.4(19) . . ?
C15' C16' H16' 121.3 . . ?
C17 C16' H16' 121.3 . . ?
C18 C17 C16' 118.9(10) . . ?
C18 C17 C16 117.9(10) . . ?
C16' C17 C16 26.7(16) . . ?
C18 C17 C20 120.8(4) . . ?
C16' C17 C20 119.0(10) . . ?
C16 C17 C20 119.0(10) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
O4 C20 O3 127.3(3) . . ?
O4 C20 C17 116.4(3) . . ?
O3 C20 C17 116.3(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.074
