# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_songxq0916_sx
_database_code_depnum_ccdc_archive 'CCDC 1881297'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-07-12 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            'C228 H254 N28 O81 Zn16'
_chemical_formula_weight         5728.82

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'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   22.59190(10)
_cell_length_b                   22.59190(10)
_cell_length_c                   22.59190(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11530.77(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      4.363
_cell_measurement_theta_max      69.555

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             5892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.615
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            10234
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.795
_diffrn_reflns_theta_max         69.753
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3636
_reflns_number_gt                3062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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)+(0.0455P)²+6.4617P] 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         3636
_refine_ls_number_parameters     289
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.76306(2) 0.64095(2) 0.70290(2) 0.03565(11) Uani 1 1 d . . . . .
Zn2 Zn 0.63144(2) 0.63144(2) 0.63144(2) 0.03543(14) Uani 1 3 d S T P . .
O6 O 0.71682(7) 0.71682(7) 0.71682(7) 0.0334(6) Uani 1 3 d DS T P . .
O2 O 0.68852(8) 0.68862(7) 0.59545(7) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.82441(8) 0.68295(8) 0.66078(9) 0.0444(4) Uani 1 1 d . . . . .
O1 O 0.66375(9) 0.58307(8) 0.55604(8) 0.0476(4) Uani 1 1 d . . . . .
O5 O 0.80965(9) 0.57210(8) 0.63377(9) 0.0488(5) Uani 1 1 d . . . . .
N1 N 0.76351(10) 0.79358(9) 0.58279(10) 0.0416(5) Uani 1 1 d . . . . .
N2 N 0.88206(12) 0.78425(11) 0.64395(13) 0.0585(7) Uani 1 1 d . . . . .
H2 H 0.8660 0.7614 0.6698 0.070 Uiso 1 1 calc R U . . .
C7 C 0.71987(11) 0.67009(11) 0.54874(10) 0.0360(5) Uani 1 1 d . . . . .
C18 C 0.86027(10) 0.66075(11) 0.62045(11) 0.0378(5) Uani 1 1 d . . . . .
C6 C 0.76303(11) 0.70421(12) 0.52035(11) 0.0420(6) Uani 1 1 d . . . . .
O3 O 0.94166(14) 0.78916(13) 0.56521(15) 0.1035(11) Uani 1 1 d . . . . .
C2 C 0.70824(11) 0.61290(11) 0.52646(11) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.85502(11) 0.60028(11) 0.60463(11) 0.0400(5) Uani 1 1 d . . . . .
N3 N 0.80224(13) 0.69776(13) 0.30224(13) 0.0682(13) Uani 1 3 d DS T P . .
O7 O 0.83353(13) 0.66647(13) 0.33353(13) 0.0961(16) Uani 1 3 d S T P . .
C13 C 0.90364(12) 0.69454(13) 0.59112(13) 0.0467(6) Uani 1 1 d . . . . .
C16 C 0.89104(13) 0.57438(14) 0.56358(14) 0.0559(7) Uani 1 1 d . . . . .
H16 H 0.8869 0.5345 0.5544 0.067 Uiso 1 1 calc R U . . .
C3 C 0.73914(14) 0.58950(14) 0.47959(13) 0.0533(7) Uani 1 1 d . . . . .
H3 H 0.7310 0.5514 0.4661 0.064 Uiso 1 1 calc R U . . .
C14 C 0.93962(14) 0.66710(16) 0.54868(15) 0.0616(8) Uani 1 1 d . . . . .
H14 H 0.9680 0.6895 0.5289 0.074 Uiso 1 1 calc R U . . .
C5 C 0.79322(14) 0.67998(16) 0.47176(13) 0.0571(7) Uani 1 1 d . . . . .
H5 H 0.8212 0.7029 0.4520 0.068 Uiso 1 1 calc R U . . .
C12 C 0.91069(13) 0.75963(14) 0.59912(16) 0.0584(8) Uani 1 1 d . . . . .
C15 C 0.93414(15) 0.60859(17) 0.53565(16) 0.0682(9) Uani 1 1 d . . . . .
H15 H 0.9593 0.5913 0.5080 0.082 Uiso 1 1 calc R U . . .
C4 C 0.78249(15) 0.62340(16) 0.45267(13) 0.0613(8) Uani 1 1 d . . . . .
H4 H 0.8044 0.6077 0.4215 0.074 Uiso 1 1 calc R U . . .
C9 C 0.78329(15) 0.85589(12) 0.58817(15) 0.0572(7) Uani 1 1 d . . . . .
H9A H 0.7493 0.8817 0.5834 0.069 Uiso 1 1 calc R U . . .
H9B H 0.8109 0.8645 0.5564 0.069 Uiso 1 1 calc R U . . .
C10 C 0.81245(16) 0.86937(13) 0.64609(16) 0.0631(8) Uani 1 1 d . . . . .
H10A H 0.7894 0.8513 0.6775 0.076 Uiso 1 1 calc R U . . .
H10B H 0.8116 0.9119 0.6522 0.076 Uiso 1 1 calc R U . . .
C19 C 0.80151(17) 0.51085(13) 0.62395(17) 0.0690(10) Uani 1 1 d . . . . .
H19A H 0.8371 0.4900 0.6342 0.103 Uiso 1 1 calc R U . . .
H19B H 0.7925 0.5042 0.5830 0.103 Uiso 1 1 calc R U . . .
H19C H 0.7694 0.4968 0.6480 0.103 Uiso 1 1 calc R U . . .
C11 C 0.87642(17) 0.84823(14) 0.6517(2) 0.0786(12) Uani 1 1 d . . . . .
H11A H 0.9004 0.8681 0.6222 0.094 Uiso 1 1 calc R U . . .
H11B H 0.8915 0.8591 0.6904 0.094 Uiso 1 1 calc R U . . .
C1 C 0.6515(2) 0.52295(15) 0.5398(2) 0.0862(13) Uani 1 1 d . . . . .
H1A H 0.6212 0.5073 0.5651 0.129 Uiso 1 1 calc R U . . .
H1B H 0.6868 0.4997 0.5441 0.129 Uiso 1 1 calc R U . . .
H1C H 0.6385 0.5216 0.4994 0.129 Uiso 1 1 calc R U . . .
H6 H 0.7373(3) 0.7373(3) 0.7373(3) 0.10(3) Uiso 1 3 d DS . P . .
C8 C 0.77932(12) 0.76452(13) 0.53702(12) 0.0467(6) Uani 1 1 d . . . . .
H8 H 0.8044 0.7842 0.5110 0.056 Uiso 1 1 calc R U . . .
O9 O 0.8415(5) 0.7124(5) 0.2588(4) 0.103(3) Uani 0.3333 1 d D . P . .
O8 O 0.7705(8) 0.7356(8) 0.3072(4) 0.120(5) Uani 0.3333 1 d D . P . .
O11 O 0.5000 0.5000 0.5000 0.174(10) Uani 0.5 6 d GS T P . .
H11C H 0.5030 0.5388 0.5047 0.261 Uiso 0.0833 1 d G U P . .
H11D H 0.5360 0.4898 0.4962 0.261 Uiso 0.0833 1 d G U P . .
O10 O 0.5937(3) 0.4966(6) 0.4085(3) 0.125(4) Uani 0.3333 1 d G . P . .
H10C H 0.5677 0.5217 0.4194 0.187 Uiso 0.3333 1 d G U P . .
H10D H 0.5915 0.4662 0.4306 0.187 Uiso 0.3333 1 d G U 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
Zn1 O4 1.9305(17) . ?
Zn1 O2 1.9975(16) 9 ?
Zn1 N1 2.019(2) 9 ?
Zn1 O6 2.0318(9) . ?
Zn1 O5 2.4426(18) . ?
Zn2 O2 1.9982(17) 9 ?
Zn2 O2 1.9982(16) 5 ?
Zn2 O2 1.9982(17) . ?
Zn2 O1 2.1514(18) . ?
Zn2 O1 2.1514(18) 9 ?
Zn2 O1 2.1514(18) 5 ?
O6 Zn1 2.0317(9) 9 ?
O6 Zn1 2.0317(9) 5 ?
O2 C7 1.338(3) . ?
O2 Zn1 1.9976(16) 5 ?
O4 C18 1.318(3) . ?
O1 C2 1.382(3) . ?
O1 C1 1.434(3) . ?
O5 C17 1.374(3) . ?
O5 C19 1.413(3) . ?
N1 C8 1.276(4) . ?
N1 C9 1.482(3) . ?
N1 Zn1 2.019(2) 5 ?
N2 C12 1.324(4) . ?
N2 C11 1.461(4) . ?
C7 C6 1.399(4) . ?
C7 C2 1.411(3) . ?
C18 C13 1.408(4) . ?
C18 C17 1.417(4) . ?
C6 C5 1.404(4) . ?
C6 C8 1.461(4) . ?
O3 C12 1.234(4) . ?
C2 C3 1.374(4) . ?
C17 C16 1.365(4) . ?
N3 O8 1.120(10) . ?
N3 O8 1.120(10) 12_664 ?
N3 O8 1.120(10) 6_566 ?
N3 O7 1.225(7) . ?
N3 O9 1.363(9) 12_664 ?
N3 O9 1.363(9) 6_566 ?
N3 O9 1.363(9) . ?
C13 C14 1.402(4) . ?
C13 C12 1.490(4) . ?
C16 C15 1.394(5) . ?
C3 C4 1.384(5) . ?
C14 C15 1.360(5) . ?
C5 C4 1.371(5) . ?
C9 C10 1.496(5) . ?
C10 C11 1.527(5) . ?
O9 O8 0.875(13) 6_566 ?
O9 O8 1.82(2) 12_664 ?
O8 O9 0.875(13) 12_664 ?
O8 O8 1.280(18) 6_566 ?
O8 O8 1.280(18) 12_664 ?
O8 O9 1.82(2) 6_566 ?

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
O4 Zn1 O2 141.00(8) . 9 ?
O4 Zn1 N1 114.14(8) . 9 ?
O2 Zn1 N1 93.60(8) 9 9 ?
O4 Zn1 O6 91.77(6) . . ?
O2 Zn1 O6 91.51(9) 9 . ?
N1 Zn1 O6 128.28(8) 9 . ?
O4 Zn1 O5 71.85(7) . . ?
O2 Zn1 O5 86.05(7) 9 . ?
N1 Zn1 O5 82.65(8) 9 . ?
O6 Zn1 O5 149.06(6) . . ?
O2 Zn2 O2 96.22(7) 9 5 ?
O2 Zn2 O2 96.22(7) 9 . ?
O2 Zn2 O2 96.22(7) 5 . ?
O2 Zn2 O1 94.87(8) 9 . ?
O2 Zn2 O1 167.89(7) 5 . ?
O2 Zn2 O1 77.72(7) . . ?
O2 Zn2 O1 77.72(7) 9 9 ?
O2 Zn2 O1 94.87(8) 5 9 ?
O2 Zn2 O1 167.88(7) . 9 ?
O1 Zn2 O1 92.23(7) . 9 ?
O2 Zn2 O1 167.89(7) 9 5 ?
O2 Zn2 O1 77.72(7) 5 5 ?
O2 Zn2 O1 94.87(8) . 5 ?
O1 Zn2 O1 92.23(7) . 5 ?
O1 Zn2 O1 92.23(8) 9 5 ?
Zn1 O6 Zn1 112.50(7) 9 5 ?
Zn1 O6 Zn1 112.50(7) 9 . ?
Zn1 O6 Zn1 112.51(7) 5 . ?
C7 O2 Zn1 125.67(15) . 5 ?
C7 O2 Zn2 117.40(15) . . ?
Zn1 O2 Zn2 116.10(8) 5 . ?
C18 O4 Zn1 126.51(16) . . ?
C2 O1 C1 118.6(2) . . ?
C2 O1 Zn2 112.46(15) . . ?
C1 O1 Zn2 128.2(2) . . ?
C17 O5 C19 118.4(2) . . ?
C17 O5 Zn1 109.43(15) . . ?
C19 O5 Zn1 131.89(18) . . ?
C8 N1 C9 118.1(2) . . ?
C8 N1 Zn1 122.79(19) . 5 ?
C9 N1 Zn1 118.39(19) . 5 ?
C12 N2 C11 123.3(3) . . ?
O2 C7 C6 123.9(2) . . ?
O2 C7 C2 118.0(2) . . ?
C6 C7 C2 118.1(2) . . ?
O4 C18 C13 123.1(2) . . ?
O4 C18 C17 119.3(2) . . ?
C13 C18 C17 117.5(2) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C8 124.8(2) . . ?
C5 C6 C8 116.3(3) . . ?
C3 C2 O1 123.7(3) . . ?
C3 C2 C7 122.2(3) . . ?
O1 C2 C7 114.2(2) . . ?
C16 C17 O5 124.8(3) . . ?
C16 C17 C18 122.3(2) . . ?
O5 C17 C18 112.8(2) . . ?
O8 N3 O8 69.7(8) . 12_664 ?
O8 N3 O8 69.7(8) . 6_566 ?
O8 N3 O8 69.7(8) 12_664 6_566 ?
O8 N3 O7 138.7(5) . . ?
O8 N3 O7 138.7(5) 12_664 . ?
O8 N3 O7 138.7(5) 6_566 . ?
O8 N3 O9 39.8(6) . 12_664 ?
O8 N3 O9 107.6(11) 12_664 12_664 ?
O8 N3 O9 93.5(14) 6_566 12_664 ?
O7 N3 O9 100.3(6) . 12_664 ?
O8 N3 O9 93.5(14) . 6_566 ?
O8 N3 O9 39.8(6) 12_664 6_566 ?
O8 N3 O9 107.6(11) 6_566 6_566 ?
O7 N3 O9 100.3(6) . 6_566 ?
O9 N3 O9 116.8(3) 12_664 6_566 ?
O8 N3 O9 107.6(11) . . ?
O8 N3 O9 93.5(14) 12_664 . ?
O8 N3 O9 39.8(6) 6_566 . ?
O7 N3 O9 100.3(6) . . ?
O9 N3 O9 116.8(3) 12_664 . ?
O9 N3 O9 116.9(3) 6_566 . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 C12 117.2(3) . . ?
C18 C13 C12 123.5(3) . . ?
C17 C16 C15 119.1(3) . . ?
C2 C3 C4 119.0(3) . . ?
C15 C14 C13 121.7(3) . . ?
C4 C5 C6 121.6(3) . . ?
O3 C12 N2 121.7(3) . . ?
O3 C12 C13 121.3(3) . . ?
N2 C12 C13 117.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C5 C4 C3 120.2(3) . . ?
N1 C9 C10 113.4(2) . . ?
C9 C10 C11 115.2(3) . . ?
N2 C11 C10 112.5(3) . . ?
N1 C8 C6 128.2(2) . . ?
O8 O9 N3 55.0(9) 6_566 . ?
O8 O9 O8 40.3(15) 6_566 12_664 ?
N3 O9 O8 38.0(7) . 12_664 ?
O9 O8 N3 85.2(10) 12_664 . ?
O9 O8 O8 114(2) 12_664 6_566 ?
N3 O8 O8 55.2(4) . 6_566 ?
O9 O8 O8 136.9(12) 12_664 12_664 ?
N3 O8 O8 55.2(4) . 12_664 ?
O8 O8 O8 60.001(4) 6_566 12_664 ?
O9 O8 O9 114.7(15) 12_664 6_566 ?
N3 O8 O9 48.5(9) . 6_566 ?
O8 O8 O9 78.9(13) 6_566 6_566 ?
O8 O8 O9 26.2(10) 12_664 6_566 ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.051

