# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_JLU_MOF60
_audit_block_doi                 10.5517/ccdc.csd.cc223gl8
_database_code_depnum_ccdc_archive 'CCDC 1909959'
loop_
_audit_author_name
_audit_author_address
aaa
;Jilin University
China
;
_audit_update_record             
;
2019-04-14 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H118 N13 O44.50 Zr6'
_chemical_formula_weight         2653.30

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 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+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.246(2)
_cell_length_b                   15.246(2)
_cell_length_c                   60.403(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14039(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3386
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             5404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54313
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.112
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3386
_reflns_number_gt                2860
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+53.8968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3386
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.38408(2) 0.36592(2) 0.1250 0.02101(15) Uani 1 2 d S T P . .
Zr2 Zr 0.5000 0.2500 0.08411(2) 0.01459(16) Uani 1 4 d S T P . .
O1 O 0.5000 0.3846(2) 0.10271(4) 0.0208(7) Uani 1 2 d DS T P . .
H1 H 0.5000 0.4415(18) 0.0950(7) 0.025 Uiso 1 2 d DS U P . .
O2 O 0.40231(18) 0.2500 0.10776(4) 0.0171(6) Uani 1 2 d S T P . .
O3 O 0.32964(16) 0.40115(18) 0.09169(4) 0.0372(6) Uani 1 1 d . . . . .
O4 O 0.41035(14) 0.33582(16) 0.06523(3) 0.0267(5) Uani 1 1 d . . . . .
O5 O 0.3910(2) 0.50945(18) 0.12304(4) 0.0573(9) Uani 1 1 d . . . . .
N1 N 0.0000 0.4787(3) 0.02196(7) 0.0367(11) Uani 1 2 d S T P . .
C1 C 0.0758(2) 0.4887(3) 0.01114(5) 0.0319(8) Uani 1 1 d . . . . .
C2 C 0.1546(2) 0.4701(3) 0.02528(5) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.1541(3) 0.5009(3) 0.04668(6) 0.0461(11) Uani 1 1 d . . . . .
H3 H 0.1107 0.5398 0.0512 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2181(3) 0.4741(3) 0.06149(6) 0.0463(10) Uani 1 1 d . . . . .
H4 H 0.2173 0.4950 0.0759 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2832(2) 0.4163(2) 0.05492(5) 0.0303(8) Uani 1 1 d . . . . .
C6 C 0.2846(2) 0.3878(3) 0.03314(5) 0.0367(9) Uani 1 1 d . . . . .
H6 H 0.3285 0.3498 0.0284 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2212(2) 0.4155(3) 0.01846(5) 0.0394(9) Uani 1 1 d . . . . .
H7 H 0.2234 0.3971 0.0038 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3465(2) 0.3816(2) 0.07180(5) 0.0270(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.0700(14) . ?
Zr1 O2 2.0701(14) 27_565 ?
Zr1 O5 2.194(3) 16_554 ?
Zr1 O5 2.194(3) . ?
Zr1 O1 2.2397(17) 20_656 ?
Zr1 O1 2.2397(17) . ?
Zr1 O3 2.242(2) 16_554 ?
Zr1 O3 2.242(2) . ?
Zr1 Zr2 3.5139(6) . ?
Zr1 Zr2 3.5139(6) 27_565 ?
Zr1 Zr1 3.5345(8) 27_565 ?
Zr1 Zr1 3.5345(8) 20_656 ?
Zr2 O2 2.064(3) 10_554 ?
Zr2 O2 2.064(3) . ?
Zr2 O4 2.209(2) . ?
Zr2 O4 2.209(2) 29 ?
Zr2 O4 2.209(2) 22_655 ?
Zr2 O4 2.209(2) 10_554 ?
Zr2 O1 2.340(3) . ?
Zr2 O1 2.340(3) 10_554 ?
Zr2 Zr1 3.5139(6) 27_565 ?
Zr2 Zr1 3.5139(6) 10_554 ?
Zr2 Zr1 3.5139(6) 20_656 ?
O1 Zr1 2.2398(17) 27_565 ?
O1 H1 0.984(19) . ?
O2 Zr1 2.0700(14) 20_656 ?
O3 C8 1.264(4) . ?
O4 C8 1.262(4) . ?
N1 C1 1.336(4) 22 ?
N1 C1 1.336(4) . ?
C1 C1 1.389(6) 6_565 ?
C1 C2 1.501(4) . ?
C2 C3 1.376(5) . ?
C2 C7 1.376(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 C8 1.500(4) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C7 H7 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
O2 Zr1 O2 91.37(15) . 27_565 ?
O2 Zr1 O5 96.90(12) . 16_554 ?
O2 Zr1 O5 144.89(9) 27_565 16_554 ?
O2 Zr1 O5 144.89(9) . . ?
O2 Zr1 O5 96.90(12) 27_565 . ?
O5 Zr1 O5 95.65(18) 16_554 . ?
O2 Zr1 O1 69.25(8) . 20_656 ?
O2 Zr1 O1 72.55(10) 27_565 20_656 ?
O5 Zr1 O1 78.65(11) 16_554 20_656 ?
O5 Zr1 O1 145.64(9) . 20_656 ?
O2 Zr1 O1 72.55(10) . . ?
O2 Zr1 O1 69.26(8) 27_565 . ?
O5 Zr1 O1 145.63(9) 16_554 . ?
O5 Zr1 O1 78.64(11) . . ?
O1 Zr1 O1 124.18(14) 20_656 . ?
O2 Zr1 O3 143.11(9) . 16_554 ?
O2 Zr1 O3 78.62(9) 27_565 16_554 ?
O5 Zr1 O3 74.36(10) 16_554 16_554 ?
O5 Zr1 O3 71.97(9) . 16_554 ?
O1 Zr1 O3 73.88(8) 20_656 16_554 ?
O1 Zr1 O3 132.96(10) . 16_554 ?
O2 Zr1 O3 78.62(9) . . ?
O2 Zr1 O3 143.11(9) 27_565 . ?
O5 Zr1 O3 71.97(9) 16_554 . ?
O5 Zr1 O3 74.36(10) . . ?
O1 Zr1 O3 132.96(10) 20_656 . ?
O1 Zr1 O3 73.87(8) . . ?
O3 Zr1 O3 128.91(12) 16_554 . ?
O2 Zr1 Zr2 31.73(7) . . ?
O2 Zr1 Zr2 81.77(7) 27_565 . ?
O5 Zr1 Zr2 121.02(8) 16_554 . ?
O5 Zr1 Zr2 116.08(7) . . ?
O1 Zr1 Zr2 95.14(6) 20_656 . ?
O1 Zr1 Zr2 40.94(8) . . ?
O3 Zr1 Zr2 159.65(6) 16_554 . ?
O3 Zr1 Zr2 71.08(6) . . ?
O2 Zr1 Zr2 81.76(7) . 27_565 ?
O2 Zr1 Zr2 31.73(7) 27_565 27_565 ?
O5 Zr1 Zr2 116.09(7) 16_554 27_565 ?
O5 Zr1 Zr2 121.02(8) . 27_565 ?
O1 Zr1 Zr2 40.94(8) 20_656 27_565 ?
O1 Zr1 Zr2 95.14(6) . 27_565 ?
O3 Zr1 Zr2 71.08(6) 16_554 27_565 ?
O3 Zr1 Zr2 159.65(6) . 27_565 ?
Zr2 Zr1 Zr2 89.33(2) . 27_565 ?
O2 Zr1 Zr1 82.28(8) . 27_565 ?
O2 Zr1 Zr1 31.38(6) 27_565 27_565 ?
O5 Zr1 Zr1 175.87(8) 16_554 27_565 ?
O5 Zr1 Zr1 87.26(9) . 27_565 ?
O1 Zr1 Zr1 97.30(8) 20_656 27_565 ?
O1 Zr1 Zr1 37.90(5) . 27_565 ?
O3 Zr1 Zr1 103.86(7) 16_554 27_565 ?
O3 Zr1 Zr1 111.73(6) . 27_565 ?
Zr2 Zr1 Zr1 59.806(6) . 27_565 ?
Zr2 Zr1 Zr1 59.807(6) 27_565 27_565 ?
O2 Zr1 Zr1 31.38(6) . 20_656 ?
O2 Zr1 Zr1 82.28(8) 27_565 20_656 ?
O5 Zr1 Zr1 87.26(9) 16_554 20_656 ?
O5 Zr1 Zr1 175.87(8) . 20_656 ?
O1 Zr1 Zr1 37.90(5) 20_656 20_656 ?
O1 Zr1 Zr1 97.30(8) . 20_656 ?
O3 Zr1 Zr1 111.73(6) 16_554 20_656 ?
O3 Zr1 Zr1 103.86(7) . 20_656 ?
Zr2 Zr1 Zr1 59.806(6) . 20_656 ?
Zr2 Zr1 Zr1 59.807(6) 27_565 20_656 ?
Zr1 Zr1 Zr1 90.0 27_565 20_656 ?
O2 Zr2 O2 92.39(15) 10_554 . ?
O2 Zr2 O4 143.50(6) 10_554 . ?
O2 Zr2 O4 84.89(8) . . ?
O2 Zr2 O4 143.50(6) 10_554 29 ?
O2 Zr2 O4 84.89(8) . 29 ?
O4 Zr2 O4 72.63(13) . 29 ?
O2 Zr2 O4 84.89(8) 10_554 22_655 ?
O2 Zr2 O4 143.50(6) . 22_655 ?
O4 Zr2 O4 76.43(12) . 22_655 ?
O4 Zr2 O4 117.83(11) 29 22_655 ?
O2 Zr2 O4 84.89(8) 10_554 10_554 ?
O2 Zr2 O4 143.50(6) . 10_554 ?
O4 Zr2 O4 117.83(11) . 10_554 ?
O4 Zr2 O4 76.43(12) 29 10_554 ?
O4 Zr2 O4 72.63(12) 22_655 10_554 ?
O2 Zr2 O1 70.58(5) 10_554 . ?
O2 Zr2 O1 70.58(5) . . ?
O4 Zr2 O1 74.25(8) . . ?
O4 Zr2 O1 140.13(6) 29 . ?
O4 Zr2 O1 74.25(8) 22_655 . ?
O4 Zr2 O1 140.13(6) 10_554 . ?
O2 Zr2 O1 70.58(5) 10_554 10_554 ?
O2 Zr2 O1 70.58(5) . 10_554 ?
O4 Zr2 O1 140.12(6) . 10_554 ?
O4 Zr2 O1 74.25(8) 29 10_554 ?
O4 Zr2 O1 140.13(6) 22_655 10_554 ?
O4 Zr2 O1 74.25(8) 10_554 10_554 ?
O1 Zr2 O1 122.58(13) . 10_554 ?
O2 Zr2 Zr1 82.90(7) 10_554 . ?
O2 Zr2 Zr1 31.84(2) . . ?
O4 Zr2 Zr1 75.75(6) . . ?
O4 Zr2 Zr1 110.47(6) 29 . ?
O4 Zr2 Zr1 112.10(6) 22_655 . ?
O4 Zr2 Zr1 166.39(6) 10_554 . ?
O1 Zr2 Zr1 38.85(4) . . ?
O1 Zr2 Zr1 95.94(6) 10_554 . ?
O2 Zr2 Zr1 31.84(2) 10_554 27_565 ?
O2 Zr2 Zr1 82.90(7) . 27_565 ?
O4 Zr2 Zr1 112.10(6) . 27_565 ?
O4 Zr2 Zr1 166.39(6) 29 27_565 ?
O4 Zr2 Zr1 75.76(6) 22_655 27_565 ?
O4 Zr2 Zr1 110.47(6) 10_554 27_565 ?
O1 Zr2 Zr1 38.85(4) . 27_565 ?
O1 Zr2 Zr1 95.94(6) 10_554 27_565 ?
Zr1 Zr2 Zr1 60.389(12) . 27_565 ?
O2 Zr2 Zr1 31.84(2) 10_554 10_554 ?
O2 Zr2 Zr1 82.90(7) . 10_554 ?
O4 Zr2 Zr1 166.38(6) . 10_554 ?
O4 Zr2 Zr1 112.10(6) 29 10_554 ?
O4 Zr2 Zr1 110.47(6) 22_655 10_554 ?
O4 Zr2 Zr1 75.76(6) 10_554 10_554 ?
O1 Zr2 Zr1 95.94(6) . 10_554 ?
O1 Zr2 Zr1 38.85(4) 10_554 10_554 ?
Zr1 Zr2 Zr1 90.68(2) . 10_554 ?
Zr1 Zr2 Zr1 60.390(12) 27_565 10_554 ?
O2 Zr2 Zr1 82.90(7) 10_554 20_656 ?
O2 Zr2 Zr1 31.84(2) . 20_656 ?
O4 Zr2 Zr1 110.46(6) . 20_656 ?
O4 Zr2 Zr1 75.76(6) 29 20_656 ?
O4 Zr2 Zr1 166.39(6) 22_655 20_656 ?
O4 Zr2 Zr1 112.10(6) 10_554 20_656 ?
O1 Zr2 Zr1 95.94(6) . 20_656 ?
O1 Zr2 Zr1 38.85(4) 10_554 20_656 ?
Zr1 Zr2 Zr1 60.389(12) . 20_656 ?
Zr1 Zr2 Zr1 90.68(2) 27_565 20_656 ?
Zr1 Zr2 Zr1 60.390(12) 10_554 20_656 ?
Zr1 O1 Zr1 104.19(11) . 27_565 ?
Zr1 O1 Zr2 100.21(9) . . ?
Zr1 O1 Zr2 100.21(9) 27_565 . ?
Zr1 O1 H1 113.3(14) . . ?
Zr1 O1 H1 113.3(14) 27_565 . ?
Zr2 O1 H1 123(3) . . ?
Zr2 O2 Zr1 116.43(8) . . ?
Zr2 O2 Zr1 116.43(8) . 20_656 ?
Zr1 O2 Zr1 117.24(12) . 20_656 ?
C8 O3 Zr1 136.2(2) . . ?
C8 O4 Zr2 129.98(19) . . ?
C1 N1 C1 119.7(4) 22 . ?
N1 C1 C1 120.15(19) . 6_565 ?
N1 C1 C2 113.1(3) . . ?
C1 C1 C2 126.75(17) 6_565 . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 117.7(3) . . ?
C7 C2 C1 122.3(3) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C8 119.4(3) . . ?
C6 C5 C8 121.6(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 125.9(3) . . ?
O4 C8 C5 118.5(3) . . ?
O3 C8 C5 115.6(3) . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.072



