# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_JLU-Liu40
_database_code_depnum_ccdc_archive 'CCDC 1826156'
_audit_update_record             
;
2018-03-04 deposited with the CCDC.
2018-03-05 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          'not measured'
_chemical_formula_moiety         'C58 H72 N14 O22 Zn3'
_chemical_formula_sum            'C58 H72 N14 O22 Zn3'
_chemical_formula_weight         1513.40

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 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, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   31.289(4)
_cell_length_b                   31.289(4)
_cell_length_c                   31.289(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30631(11)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2556
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      25.014

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_F_000             9408
_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    0.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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 '9.00 cm'
_diffrn_reflns_number            44862
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2556
_reflns_number_gt                1960
_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       'Bruker APEX II CCD'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'Materials Studio 7.0'
_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)+(0.1036P)²+24.1905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2556
_refine_ls_number_parameters     143
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.113
_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
Zn1 Zn 0.0000 0.29797(3) 0.0000 0.0404(3) Uani 1 8 d S T P . .
Zn2 Zn 0.0000 0.39278(3) 0.0000 0.0355(3) Uani 1 8 d S T P . .
Zn3 Zn 0.0000 0.5000 0.2500 0.0508(4) Uani 1 8 d S T P . .
O1 O 0.01212(15) 0.31125(15) 0.06163(14) 0.0594(17) Uani 0.5 1 d . U P . .
O2 O 0.0000 0.38205(11) 0.06402(11) 0.0595(9) Uani 1 2 d S T P . .
O3 O 0.0000 0.45395(10) 0.20611(11) 0.0628(9) Uani 1 2 d S TU P . .
O4 O 0.0000 0.4155(5) 0.2624(5) 0.062(4) Uani 0.5 2 d S TU P . .
O4' O 0.0196(5) 0.4157(4) 0.2646(4) 0.054(4) Uani 0.25 1 d . U P . .
O5 O 0.0000 0.2348(3) 0.0000 0.103(3) Uani 1 8 d S TU P . .
O6 O 0.0000 0.4537(2) 0.0000 0.073(2) Uani 1 8 d S T P . .
N1 N 0.0145(3) 0.25659(17) 0.25659(17) 0.068(3) Uani 0.5 2 d S TU P . .
N2 N 0.0438(4) 0.2282(4) 0.1961(4) 0.061(2) Uani 0.25 1 d D U P . 1
N2' N 0.0157(4) 0.2244(3) 0.1929(4) 0.061(2) Uani 0.25 1 d D U P . 2
C1 C 0.0124(4) 0.2607(4) 0.2135(5) 0.061(2) Uani 0.25 1 d D U P . 1
C1' C 0.0304(5) 0.2632(4) 0.2156(5) 0.061(2) Uani 0.25 1 d D U P . 2
C2 C 0.0163(2) 0.30272(11) 0.19294(12) 0.071(3) Uani 0.5 1 d DG U P . .
C3 C 0.0141(2) 0.30511(10) 0.14864(12) 0.070(3) Uani 0.5 1 d G U P . .
C4 C 0.0092(3) 0.34453(12) 0.12873(9) 0.062(4) Uani 0.5 1 d G . P . .
C5 C 0.0066(4) 0.38155(10) 0.15313(12) 0.053(3) Uani 0.5 1 d G . P . .
C6 C 0.0087(4) 0.37916(11) 0.19744(12) 0.062(4) Uani 0.5 1 d G . P . .
C7 C 0.0136(2) 0.33974(13) 0.21735(9) 0.077(3) Uani 0.5 1 d G U P . .
C8 C 0.0075(5) 0.3463(2) 0.0806(2) 0.053(4) Uani 0.5 1 d . . P . .
C9 C 0.0083(4) 0.4194(2) 0.2245(2) 0.053(3) Uani 0.5 1 d . U P . .
H3 H 0.0143(19) 0.277(2) 0.135(2) 0.064 Uiso 0.5 1 d . U P . .
H5 H 0.0000 0.4102(16) 0.1373(17) 0.064 Uiso 1 2 d S U P . .
H7 H 0.022(2) 0.338(2) 0.246(2) 0.064 Uiso 0.5 1 d . 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 O5 1.976(9) . ?
Zn1 O1 2.009(4) . ?
Zn1 O1 2.009(4) 72 ?
Zn1 O1 2.009(4) 70 ?
Zn1 O1 2.009(4) 21 ?
Zn1 O1 2.009(4) 3 ?
Zn1 O1 2.009(4) 52 ?
Zn1 O1 2.009(4) 23 ?
Zn1 O1 2.009(4) 50 ?
Zn1 Zn2 2.9666(13) . ?
Zn2 O6 1.905(6) . ?
Zn2 O2 2.031(3) . ?
Zn2 O2 2.031(3) 70 ?
Zn2 O2 2.031(3) 50 ?
Zn2 O2 2.031(3) 21 ?
Zn3 O3 1.990(3) 38 ?
Zn3 O3 1.990(3) 37_455 ?
Zn3 O3 1.990(3) 2_565 ?
Zn3 O3 1.991(3) . ?
O1 O1 0.759(9) 52 ?
O1 C8 1.256(8) . ?
O1 C8 1.391(10) 52 ?
O2 C8 1.254(8) 52 ?
O2 C8 1.254(8) . ?
O3 C9 1.251(7) 52 ?
O3 C9 1.251(7) . ?
O4 O4' 0.616(14) . ?
O4 O4' 0.616(14) 52 ?
O4 C9 1.219(16) 52 ?
O4 C9 1.219(16) . ?
O4' O4' 1.22(3) 52 ?
O4' C9 1.309(14) . ?
O4' C9 1.534(15) 52 ?
N1 N1 0.907(19) 52 ?
N1 C1 1.355(16) 67 ?
N1 C1 1.355(16) . ?
N1 C1' 1.390(18) . ?
N1 C1' 1.390(18) 67 ?
N1 C1 1.593(16) 18 ?
N1 C1 1.593(16) 52 ?
N1 C1' 1.913(19) 52 ?
N1 C1' 1.913(19) 18 ?
N2 N2 1.42(2) 67 ?
N2 C1 1.515(14) . ?
N2' N2' 0.98(2) 52 ?
N2' N2' 1.40(2) 67 ?
N2' C1' 1.481(15) . ?
N2' N2' 1.71(2) 18 ?
C1 C1 0.77(3) 52 ?
C1 C2 1.470(13) . ?
C1 N1 1.593(16) 52 ?
C1 C2 1.717(13) 52 ?
C1' C2 1.493(13) . ?
C1' C1' 1.90(3) 52 ?
C1' N1 1.913(19) 52 ?
C2 C2 1.017(13) 52 ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C7 1.672(8) 52 ?
C2 C3 1.682(8) 52 ?
C2 C1 1.717(13) 52 ?
C3 C3 0.882(14) 52 ?
C3 C4 1.3900 . ?
C3 C4 1.563(10) 52 ?
C3 C2 1.682(7) 52 ?
C3 H3 0.99(6) . ?
C4 C4 0.58(2) 52 ?
C4 C5 1.3900 . ?
C4 C5 1.473(9) 52 ?
C4 C8 1.508(7) . ?
C4 C3 1.563(6) 52 ?
C4 C8 1.595(9) 52 ?
C5 C5 0.41(3) 52 ?
C5 C6 1.3900 . ?
C5 C6 1.468(8) 52 ?
C5 C4 1.473(7) 52 ?
C5 H5 1.05(5) . ?
C6 C6 0.55(2) 52 ?
C6 C7 1.3900 . ?
C6 C5 1.468(9) 52 ?
C6 C9 1.518(7) . ?
C6 C7 1.548(7) 52 ?
C6 C9 1.609(8) 52 ?
C7 C7 0.850(15) 52 ?
C7 C6 1.548(10) 52 ?
C7 C2 1.672(7) 52 ?
C7 H7 0.94(7) . ?
C8 C8 0.47(3) 52 ?
C8 O1 1.391(10) 52 ?
C8 C4 1.595(8) 52 ?
C9 C9 0.52(2) 52 ?
C9 O4' 1.534(15) 52 ?
C9 C6 1.609(8) 52 ?

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 Zn1 O1 101.94(14) . . ?
O5 Zn1 O1 101.94(14) . 72 ?
O1 Zn1 O1 66.1(3) . 72 ?
O5 Zn1 O1 101.94(14) . 70 ?
O1 Zn1 O1 108.6(3) . 70 ?
O1 Zn1 O1 156.1(3) 72 70 ?
O5 Zn1 O1 101.94(14) . 21 ?
O1 Zn1 O1 87.54(6) . 21 ?
O1 Zn1 O1 21.8(3) 72 21 ?
O1 Zn1 O1 147.5(3) 70 21 ?
O5 Zn1 O1 101.94(14) . 3 ?
O1 Zn1 O1 156.1(3) . 3 ?
O1 Zn1 O1 108.6(3) 72 3 ?
O1 Zn1 O1 66.1(3) 70 3 ?
O1 Zn1 O1 87.55(5) 21 3 ?
O5 Zn1 O1 101.94(14) . 52 ?
O1 Zn1 O1 21.8(3) . 52 ?
O1 Zn1 O1 87.55(5) 72 52 ?
O1 Zn1 O1 87.55(5) 70 52 ?
O1 Zn1 O1 108.6(3) 21 52 ?
O1 Zn1 O1 147.5(3) 3 52 ?
O5 Zn1 O1 101.94(14) . 23 ?
O1 Zn1 O1 87.55(6) . 23 ?
O1 Zn1 O1 147.5(3) 72 23 ?
O1 Zn1 O1 21.8(3) 70 23 ?
O1 Zn1 O1 156.1(3) 21 23 ?
O1 Zn1 O1 87.55(6) 3 23 ?
O1 Zn1 O1 66.1(3) 52 23 ?
O5 Zn1 O1 101.94(14) . 50 ?
O1 Zn1 O1 147.5(3) . 50 ?
O1 Zn1 O1 87.55(5) 72 50 ?
O1 Zn1 O1 87.55(5) 70 50 ?
O1 Zn1 O1 66.1(3) 21 50 ?
O1 Zn1 O1 21.8(3) 3 50 ?
O1 Zn1 O1 156.1(3) 52 50 ?
O1 Zn1 O1 108.6(3) 23 50 ?
O5 Zn1 Zn2 180.0 . . ?
O1 Zn1 Zn2 78.06(14) . . ?
O1 Zn1 Zn2 78.06(14) 72 . ?
O1 Zn1 Zn2 78.06(14) 70 . ?
O1 Zn1 Zn2 78.06(14) 21 . ?
O1 Zn1 Zn2 78.06(14) 3 . ?
O1 Zn1 Zn2 78.06(14) 52 . ?
O1 Zn1 Zn2 78.06(14) 23 . ?
O1 Zn1 Zn2 78.06(14) 50 . ?
O6 Zn2 O2 99.52(10) . . ?
O6 Zn2 O2 99.51(10) . 70 ?
O2 Zn2 O2 88.43(3) . 70 ?
O6 Zn2 O2 99.51(10) . 50 ?
O2 Zn2 O2 161.0(2) . 50 ?
O2 Zn2 O2 88.43(3) 70 50 ?
O6 Zn2 O2 99.51(10) . 21 ?
O2 Zn2 O2 88.43(3) . 21 ?
O2 Zn2 O2 161.0(2) 70 21 ?
O2 Zn2 O2 88.43(3) 50 21 ?
O6 Zn2 Zn1 180.0 . . ?
O2 Zn2 Zn1 80.48(10) . . ?
O2 Zn2 Zn1 80.49(10) 70 . ?
O2 Zn2 Zn1 80.49(10) 50 . ?
O2 Zn2 Zn1 80.49(10) 21 . ?
O3 Zn3 O3 92.75(18) 38 37_455 ?
O3 Zn3 O3 118.43(10) 38 2_565 ?
O3 Zn3 O3 118.43(10) 37_455 2_565 ?
O3 Zn3 O3 118.42(10) 38 . ?
O3 Zn3 O3 118.42(10) 37_455 . ?
O3 Zn3 O3 92.75(18) 2_565 . ?
O1 O1 C8 83.4(7) 52 . ?
O1 O1 C8 63.8(6) 52 52 ?
C8 O1 C8 19.6(13) . 52 ?
O1 O1 Zn1 79.12(13) 52 . ?
C8 O1 Zn1 127.8(5) . . ?
C8 O1 Zn1 119.3(4) 52 . ?
C8 O2 C8 21.5(14) 52 . ?
C8 O2 Zn2 123.7(4) 52 . ?
C8 O2 Zn2 123.7(4) . . ?
C9 O3 C9 24.0(10) 52 . ?
C9 O3 Zn3 107.9(4) 52 . ?
C9 O3 Zn3 107.9(4) . . ?
O4' O4 O4' 167(5) . 52 ?
O4' O4 C9 109(3) . 52 ?
O4' O4 C9 84(2) 52 52 ?
O4' O4 C9 84(2) . . ?
O4' O4 C9 109(3) 52 . ?
C9 O4 C9 24.7(11) 52 . ?
O4 O4' O4' 7(3) . 52 ?
O4 O4' C9 68(2) . . ?
O4' O4' C9 74.4(8) 52 . ?
O4 O4' C9 49(2) . 52 ?
O4' O4' C9 55.3(7) 52 52 ?
C9 O4' C9 19.1(8) . 52 ?
N1 N1 C1 87.2(7) 52 67 ?
N1 N1 C1 87.2(7) 52 . ?
C1 N1 C1 100.7(11) 67 . ?
N1 N1 C1' 111.0(7) 52 . ?
N1 N1 C1' 111.0(7) 52 67 ?
C1' N1 C1' 98.4(12) . 67 ?
N1 N1 C1 58.1(6) 52 18 ?
C1 N1 C1 29.0(11) 67 18 ?
C1 N1 C1 97.7(10) . 18 ?
N1 N1 C1 58.1(6) 52 52 ?
C1 N1 C1 97.7(10) 67 52 ?
C1 N1 C1 29.0(11) . 52 ?
C1 N1 C1 81.8(10) 18 52 ?
N1 N1 C1' 42.7(5) 52 52 ?
C1' N1 C1' 68.3(11) . 52 ?
C1' N1 C1' 117.6(10) 67 52 ?
N1 N1 C1' 42.7(5) 52 18 ?
C1' N1 C1' 117.6(10) . 18 ?
C1' N1 C1' 68.3(11) 67 18 ?
C1' N1 C1' 66.8(9) 52 18 ?
N2 N2 C1 102.6(7) 67 . ?
N2' N2' N2' 89.998(1) 52 67 ?
N2' N2' C1' 108.2(8) 52 . ?
N2' N2' C1' 103.8(8) 67 . ?
N2' N2' N2' 55.0(8) 52 18 ?
N2' N2' N2' 35.0(8) 67 18 ?
C1' N2' N2' 112.0(9) . 18 ?
C1 C1 N1 92.8(7) 52 . ?
C1 C1 C2 94.7(6) 52 . ?
N1 C1 C2 121.1(10) . . ?
C1 C1 N2 130.4(8) 52 . ?
N1 C1 N2 105.3(10) . . ?
C2 C1 N2 112.9(11) . . ?
C1 C1 N1 58.1(6) 52 52 ?
N1 C1 N1 34.7(8) . 52 ?
C2 C1 N1 119.1(9) . 52 ?
N2 C1 N1 126.4(10) . 52 ?
C1 C1 C2 58.6(5) 52 52 ?
N1 C1 C2 118.1(9) . 52 ?
C2 C1 C2 36.2(5) . 52 ?
N2 C1 C2 135.8(12) . 52 ?
N1 C1 C2 95.9(7) 52 52 ?
N1 C1' N2' 102.1(11) . . ?
N1 C1' C2 117.1(11) . . ?
N2' C1' C2 110.9(11) . . ?
N1 C1' C1' 69.0(7) . 52 ?
N2' C1' C1' 71.8(8) . 52 ?
C2 C1' C1' 72.7(7) . 52 ?
N1 C1' N1 26.3(6) . 52 ?
N2' C1' N1 90.2(10) . 52 ?
C2 C1' N1 101.0(9) . 52 ?
C1' C1' N1 42.7(5) 52 52 ?
C2 C2 C3 87.2(3) 52 . ?
C2 C2 C7 86.5(3) 52 . ?
C3 C2 C7 120.0 . . ?
C2 C2 C1 85.3(6) 52 . ?
C3 C2 C1 118.8(7) . . ?
C7 C2 C1 120.0(6) . . ?
C2 C2 C1' 107.3(7) 52 . ?
C3 C2 C1' 122.2(7) . . ?
C7 C2 C1' 116.5(6) . . ?
C2 C2 C7 56.1(3) 52 52 ?
C3 C2 C7 113.00(15) . 52 ?
C7 C2 C7 30.5(4) . 52 ?
C1 C2 C7 112.0(7) . 52 ?
C1' C2 C7 121.5(8) . 52 ?
C2 C2 C3 55.6(3) 52 52 ?
C3 C2 C3 31.6(4) . 52 ?
C7 C2 C3 112.43(14) . 52 ?
C1 C2 C3 110.7(8) . 52 ?
C1' C2 C3 126.6(7) . 52 ?
C7 C2 C3 91.7(4) 52 52 ?
C2 C2 C1 58.6(5) 52 52 ?
C3 C2 C1 113.0(6) . 52 ?
C7 C2 C1 113.6(6) . 52 ?
C1 C2 C1 26.7(10) . 52 ?
C7 C2 C1 93.9(7) 52 52 ?
C3 C2 C1 92.8(7) 52 52 ?
C3 C3 C2 92.8 52 . ?
C3 C3 C4 83.7 52 . ?
C2 C3 C4 120.0 . . ?
C3 C3 C4 62.2(7) 52 52 ?
C2 C3 C4 117.57(15) . 52 ?
C4 C3 C4 21.6(7) . 52 ?
C3 C3 C2 55.6(4) 52 52 ?
C2 C3 C2 37.2(4) . 52 ?
C4 C3 C2 110.3(3) . 52 ?
C4 C3 C2 95.7(4) 52 52 ?
C3 C3 H3 90(4) 52 . ?
C2 C3 H3 113(4) . . ?
C4 C3 H3 127(4) . . ?
C4 C3 H3 122(4) 52 . ?
C2 C3 H3 109(4) 52 . ?
C4 C4 C3 96.3 52 . ?
C4 C4 C5 86.5 52 . ?
C3 C4 C5 120.0 . . ?
C4 C4 C5 70.4(10) 52 52 ?
C3 C4 C5 120.15(8) . 52 ?
C5 C4 C5 16.2(10) . 52 ?
C4 C4 C8 87.9(9) 52 . ?
C3 C4 C8 119.0(4) . . ?
C5 C4 C8 121.0(4) . . ?
C5 C4 C8 118.4(6) 52 . ?
C4 C4 C3 62.2(4) 52 52 ?
C3 C4 C3 34.1(4) . 52 ?
C5 C4 C3 114.25(14) . 52 ?
C5 C4 C3 104.9(7) 52 52 ?
C8 C4 C3 114.2(6) . 52 ?
C4 C4 C8 70.8(8) 52 52 ?
C3 C4 C8 119.3(4) . 52 ?
C5 C4 C8 118.0(4) . 52 ?
C5 C4 C8 110.6(8) 52 52 ?
C8 C4 C8 17.1(11) . 52 ?
C3 C4 C8 104.5(7) 52 52 ?
C5 C5 C6 92.8 52 . ?
C5 C5 C4 93.5 52 . ?
C6 C5 C4 120.0 . . ?
C5 C5 C6 71.0(9) 52 52 ?
C6 C5 C6 21.8(9) . 52 ?
C4 C5 C6 119.71(11) . 52 ?
C5 C5 C4 70.4(8) 52 52 ?
C6 C5 C4 119.41(11) . 52 ?
C4 C5 C4 23.1(8) . 52 ?
C6 C5 C4 109.9(7) 52 52 ?
C5 C5 H5 78.7(12) 52 . ?
C6 C5 H5 122(3) . . ?
C4 C5 H5 118(3) . . ?
C6 C5 H5 115(3) 52 . ?
C4 C5 H5 111(3) 52 . ?
C6 C6 C5 87.2 52 . ?
C6 C6 C7 96.3 52 . ?
C5 C6 C7 120.0 . . ?
C6 C6 C5 71.0(10) 52 52 ?
C5 C6 C5 16.2(10) . 52 ?
C7 C6 C5 120.25(7) . 52 ?
C6 C6 C9 89.5(8) 52 . ?
C5 C6 C9 120.7(3) . . ?
C7 C6 C9 119.2(3) . . ?
C5 C6 C9 118.8(6) 52 . ?
C6 C6 C7 63.2(5) 52 52 ?
C5 C6 C7 114.97(14) . 52 ?
C7 C6 C7 33.1(5) . 52 ?
C5 C6 C7 105.9(7) 52 52 ?
C9 C6 C7 115.7(6) . 52 ?
C6 C6 C9 70.6(8) 52 52 ?
C5 C6 C9 117.8(3) . 52 ?
C7 C6 C9 119.7(3) . 52 ?
C5 C6 C9 110.4(8) 52 52 ?
C9 C6 C9 18.9(8) . 52 ?
C7 C6 C9 105.2(7) 52 52 ?
C7 C7 C6 83.7 52 . ?
C7 C7 C2 93.5 52 . ?
C6 C7 C2 120.0 . . ?
C7 C7 C6 63.2(8) 52 52 ?
C6 C7 C6 20.5(8) . 52 ?
C2 C7 C6 118.05(15) . 52 ?
C7 C7 C2 56.1(4) 52 52 ?
C6 C7 C2 110.4(3) . 52 ?
C2 C7 C2 37.4(4) . 52 ?
C6 C7 C2 96.7(5) 52 52 ?
C7 C7 H7 105(4) 52 . ?
C6 C7 H7 121(4) . . ?
C2 C7 H7 117(4) . . ?
C6 C7 H7 124(4) 52 . ?
C2 C7 H7 123(4) 52 . ?
C8 C8 O2 79.2(7) 52 . ?
C8 C8 O1 96.6(7) 52 . ?
O2 C8 O1 127.2(6) . . ?
C8 C8 O1 63.8(6) 52 52 ?
O2 C8 O1 116.4(8) . 52 ?
O1 C8 O1 32.8(4) . 52 ?
C8 C8 C4 92.1(7) 52 . ?
O2 C8 C4 116.9(6) . . ?
O1 C8 C4 115.8(5) . . ?
O1 C8 C4 114.4(6) 52 . ?
C8 C8 C4 70.8(7) 52 52 ?
O2 C8 C4 111.1(7) . 52 ?
O1 C8 C4 116.9(6) . 52 ?
O1 C8 C4 103.3(7) 52 52 ?
C4 C8 C4 21.2(8) . 52 ?
C9 C9 O4 77.7(5) 52 . ?
C9 C9 O3 78.0(5) 52 . ?
O4 C9 O3 119.3(9) . . ?
C9 C9 O4' 105.6(8) 52 . ?
O4 C9 O4' 27.9(6) . . ?
O3 C9 O4' 125.0(8) . . ?
C9 C9 C6 90.5(6) 52 . ?
O4 C9 C6 117.4(9) . . ?
O3 C9 C6 117.5(5) . . ?
O4' C9 C6 117.3(7) . . ?
C9 C9 O4' 55.3(7) 52 52 ?
O4 C9 O4' 22.4(7) . 52 ?
O3 C9 O4' 108.9(8) . 52 ?
O4' C9 O4' 50.3(12) . 52 ?
C6 C9 O4' 113.5(7) . 52 ?
C9 C9 C6 70.6(6) 52 52 ?
O4 C9 C6 111.2(9) . 52 ?
O3 C9 C6 111.4(6) . 52 ?
O4' C9 C6 121.6(8) . 52 ?
C6 C9 C6 19.8(9) . 52 ?
O4' C9 C6 100.5(7) 52 52 ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.073

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.005 -0.003 20231 6084 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
