# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_20210303jzw_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2089981'
loop_
_audit_author_name
_audit_author_address
'Ziwei Jiang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H56 N20 O17 Zn8'
_chemical_formula_weight         2332.60

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      tetragonal
_space_group_IT_number           125
_space_group_name_H-M_alt        'P 4/n b m'
_space_group_name_Hall           '-P 4a 2b'

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

_cell_length_a                   32.1500(6)
_cell_length_b                   32.1500(6)
_cell_length_c                   11.1411(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11515.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7491
_cell_measurement_theta_min      2.7485
_cell_measurement_theta_max      62.3645

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.673
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51755
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         66.661
_diffrn_reflns_theta_full        66.661
_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             5246
_reflns_number_gt                3348
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0800P)²+90.0000P] 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         5246
_refine_ls_number_parameters     381
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1275
_refine_ls_wR_factor_ref         0.3351
_refine_ls_wR_factor_gt          0.3184
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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 0.28398(4) 0.71602(4) 0.89306(14) 0.0701(5) Uani 1 2 d S TU P . .
Zn2 Zn 0.39816(5) 0.750000 0.500000 0.0689(5) Uani 1 2 d S T P . .
O3 O 0.250000 0.750000 1.000000 0.054(3) Uani 1 8 d S TU P B .
O1_1 O 0.3410(3) 0.6590(3) 0.8244(13) 0.093(4) Uani 0.709(5) 2 d S TU P A .
O2_1 O 0.3180(2) 0.6820(2) 0.9943(12) 0.087(3) Uani 0.709(5) 2 d S TU P A .
C1_1 C 0.3403(4) 0.6597(4) 0.9368(18) 0.093(4) Uani 0.709(5) 2 d S TU P . .
C2_1 C 0.3765(3) 0.6380(3) 1.0047(13) 0.102(4) Uani 0.354(3) 1 d G U P A -1
C3_1 C 0.4011(5) 0.6105(5) 0.9393(11) 0.113(5) Uani 0.354(3) 1 d G U P A -1
H3_1 H 0.395494 0.605850 0.858526 0.135 Uiso 0.354(3) 1 calc R U P A -1
C4_1 C 0.4340(5) 0.5901(5) 0.9947(13) 0.119(6) Uani 0.354(3) 1 d G U P A -1
H4_1 H 0.450407 0.571713 0.950979 0.143 Uiso 0.354(3) 1 calc R U P A -1
C5_1 C 0.4423(4) 0.5971(4) 1.1154(13) 0.125(5) Uani 0.354(3) 1 d G U P A -1
C6_1 C 0.4178(5) 0.6245(6) 1.1808(11) 0.121(6) Uani 0.354(3) 1 d G U P A -1
H6_1 H 0.423352 0.629205 1.261573 0.146 Uiso 0.354(3) 1 calc R U P A -1
C7_1 C 0.3849(5) 0.6450(5) 1.1254(13) 0.114(5) Uani 0.354(3) 1 d G U P A -1
H7_1 H 0.368438 0.663342 1.169122 0.136 Uiso 0.354(3) 1 calc R U P A -1
C8_1 C 0.4779(5) 0.5732(6) 1.1593(9) 0.143(5) Uani 0.354(3) 1 d G U P A -1
C9_1 C 0.4794(5) 0.5302(5) 1.1708(18) 0.156(6) Uani 0.354(3) 1 d G U P A -1
H9_1 H 0.456452 0.514158 1.149770 0.187 Uiso 0.354(3) 1 calc R U P A -1
C10_1 C 0.5152(7) 0.5111(5) 1.2138(18) 0.160(6) Uani 0.354(3) 1 d G U P A -1
H10_1 H 0.516262 0.482350 1.221525 0.192 Uiso 0.354(3) 1 calc R U P A -1
C11_1 C 0.5495(5) 0.5351(6) 1.2452(13) 0.158(5) Uani 0.354(3) 1 d DG U P A -1
C12_1 C 0.5480(5) 0.5781(6) 1.234(2) 0.160(6) Uani 0.354(3) 1 d G U P A -1
H12_1 H 0.570940 0.594153 1.254725 0.192 Uiso 0.354(3) 1 calc R U P A -1
C13_1 C 0.5122(6) 0.5972(5) 1.191(2) 0.157(6) Uani 0.354(3) 1 d G U P A -1
H13_1 H 0.511130 0.625962 1.182970 0.189 Uiso 0.354(3) 1 calc R U P A -1
C14_1 C 0.5857(5) 0.5100(5) 1.2903(18) 0.157(5) Uani 0.354(3) 1 d DG U P A -1
C15_1 C 0.6147(7) 0.4874(8) 1.2244(14) 0.158(5) Uani 0.354(3) 1 d G U P A -1
H15_1 H 0.612910 0.486663 1.141138 0.189 Uiso 0.354(3) 1 calc R U P A -1
C16_1 C 0.6462(6) 0.4659(8) 1.2830(13) 0.152(4) Uani 0.354(3) 1 d DG U P A -1
H16_1 H 0.665582 0.450834 1.238964 0.182 Uiso 0.354(3) 1 calc R U P A -1
C17_1 C 0.6488(5) 0.4670(5) 1.4075(13) 0.143(4) Uani 0.354(3) 1 d DG U P A -1
C18_1 C 0.6199(7) 0.4896(7) 1.4734(14) 0.156(5) Uani 0.354(3) 1 d DG U P A -1
H18_1 H 0.621597 0.490358 1.556722 0.187 Uiso 0.354(3) 1 calc R U P A -1
C19_1 C 0.5883(6) 0.5111(7) 1.4148(18) 0.161(5) Uani 0.354(3) 1 d G U P A -1
H19_1 H 0.568926 0.526188 1.458896 0.193 Uiso 0.354(3) 1 calc R U P A -1
C20_1 C 0.6838(7) 0.4433(7) 1.4726(17) 0.126(5) Uani 0.354(3) 1 d D U P A -1
O3_1 O 0.6982(8) 0.4557(7) 1.572(3) 0.131(6) Uani 0.354(3) 1 d D U P A -1
O4_1 O 0.704311 0.417827 1.409466 0.078(4) Uani 0.354(3) 1 d D U P A -1
N1_2 N 0.3126(6) 0.7532(5) 0.7913(14) 0.067(3) Uani 0.5 1 d . U P B -1
N2_2 N 0.3564(6) 0.7711(5) 0.6385(15) 0.068(4) Uani 0.5 1 d . U P B -1
N3_2 N 0.3359(3) 0.8489(3) 0.4781(9) 0.062(4) Uani 0.5 1 d . U P B -1
C4_2 C 0.3135(4) 0.8336(4) 0.5728(12) 0.062(3) Uani 0.5 1 d . U P B -1
C2_2 C 0.3230(4) 0.7995(4) 0.6417(12) 0.062(3) Uani 0.5 1 d . U P B -1
C3_2 C 0.2972(5) 0.7867(5) 0.7381(10) 0.061(3) Uani 0.5 1 d . U P B -1
N4_2 N 0.2618(5) 0.8078(6) 0.7658(13) 0.060(4) Uani 0.5 1 d . U P B -1
C5_2 C 0.2532(7) 0.8393(6) 0.7013(17) 0.065(4) Uani 0.5 1 d . U P B -1
H5_2 H 0.229127 0.854083 0.719197 0.078 Uiso 0.5 1 calc R U P B -1
N5_2 N 0.2777(6) 0.8535(7) 0.6048(14) 0.066(4) Uani 0.5 1 d . U P B -1
C1_2 C 0.3488(7) 0.7444(7) 0.7287(18) 0.073(4) Uani 0.5 1 d . U P B -1
H1_2 H 0.366065 0.722096 0.747192 0.088 Uiso 0.5 1 calc R U P B -1
C1_3 C 0.706388 0.450100 1.362701 0.127(4) Uani 0.291(5) 1 d . U P A -2
C2_3 C 0.6705(9) 0.4685(7) 1.3114(17) 0.144(5) Uani 0.291(5) 1 d G U P A -2
C3_3 C 0.6835(8) 0.4996(8) 1.233(2) 0.153(5) Uani 0.291(5) 1 d G U P A -2
H3_3 H 0.711755 0.504768 1.222777 0.184 Uiso 0.291(5) 1 calc R U P A -2
C4_3 C 0.6543(11) 0.5229(8) 1.170(2) 0.159(5) Uani 0.291(5) 1 d G U P A -2
H4_3 H 0.663040 0.543622 1.117754 0.190 Uiso 0.291(5) 1 calc R U P A -2
C5_3 C 0.6121(10) 0.5151(9) 1.186(2) 0.156(5) Uani 0.291(5) 1 d G U P A -2
C6_3 C 0.5991(8) 0.4841(10) 1.264(3) 0.157(5) Uani 0.291(5) 1 d G U P A -2
H6_3 H 0.570897 0.478868 1.274184 0.188 Uiso 0.291(5) 1 calc R U P A -2
C7_3 C 0.6283(10) 0.4608(8) 1.327(2) 0.151(4) Uani 0.291(5) 1 d G U P A -2
H7_3 H 0.619612 0.440014 1.379206 0.181 Uiso 0.291(5) 1 calc R U P A -2
O1_3 O 0.7382(9) 0.4572(7) 1.348(2) 0.114(6) Uani 0.291(5) 1 d . U P A -2
O2_3 O 0.6993(9) 0.4234(7) 1.430(2) 0.094(5) Uani 0.291(5) 1 d . U P A -2
C8_3 C 0.586(2) 0.5476(16) 1.099(4) 0.153(6) Uani 0.146(3) 1 d G U P A -2
C9_3 C 0.572(2) 0.5874(16) 1.127(5) 0.154(6) Uani 0.146(3) 1 d G U P A -2
H9_3 H 0.578856 0.598992 1.201404 0.185 Uiso 0.146(3) 1 calc R U P A -2
C10_3 C 0.549(2) 0.6100(12) 1.045(6) 0.150(8) Uani 0.146(3) 1 d G U P A -2
H10_3 H 0.539871 0.636692 1.064033 0.181 Uiso 0.146(3) 1 calc R U P A -2
C11_3 C 0.539(2) 0.5928(16) 0.934(6) 0.147(8) Uani 0.146(3) 1 d G U P A -2
C12_3 C 0.5527(19) 0.5529(17) 0.906(4) 0.147(8) Uani 0.146(3) 1 d G U P A -2
H12_3 H 0.546189 0.541405 0.831335 0.177 Uiso 0.146(3) 1 calc R U P A -2
C13_3 C 0.5761(19) 0.5304(14) 0.988(4) 0.149(8) Uani 0.146(3) 1 d G U P A -2
H13_3 H 0.585175 0.503704 0.968705 0.179 Uiso 0.146(3) 1 calc R U P A -2


_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 N1_2 1.887(18) . ?
Zn1 O2_1 1.916(12) . ?
Zn1 O3 1.9509(15) . ?
Zn1 Zn1 3.090(3) 2_565 ?
Zn2 N2_2 2.15(2) . ?
O1_1 C1_1 1.25(2) . ?
O2_1 C1_1 1.20(2) . ?
C1_1 C2_1 1.55(2) . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C8_1 1.460(14) . ?
C6_1 C7_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C8_1 C13_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 C14_1 1.502(9) . ?
C12_1 C13_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C19_1 1.3900 . ?
C15_1 C16_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C17_1 C20_1 1.540(10) . ?
C18_1 C19_1 1.3900 . ?
C20_1 O4_1 1.265(16) . ?
C20_1 O3_1 1.270(17) . ?
N1_2 C3_2 1.33(2) . ?
N1_2 C1_2 1.38(3) . ?
N2_2 C1_2 1.34(3) . ?
N2_2 C2_2 1.41(3) . ?
N3_2 C4_2 1.369(19) . ?
C4_2 N5_2 1.36(2) . ?
C4_2 C2_2 1.373(19) . ?
C2_2 C3_2 1.42(2) . ?
C3_2 N4_2 1.36(3) . ?
N4_2 C5_2 1.27(3) . ?
C5_2 N5_2 1.41(2) . ?
C1_3 O1_3 1.06(3) . ?
C1_3 O2_3 1.16(3) . ?
C1_3 C2_3 1.42(2) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C5_3 C8_3 1.66(4) . ?
C6_3 C7_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C8_3 C13_3 1.3900 . ?
C9_3 C10_3 1.3900 . ?
C10_3 C11_3 1.3900 . ?
C11_3 C12_3 1.3900 . ?
C12_3 C13_3 1.3900 . ?

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
N1_2 Zn1 O2_1 115.9(6) . . ?
N1_2 Zn1 O3 106.6(6) . . ?
O2_1 Zn1 O3 106.3(4) . . ?
N1_2 Zn1 Zn1 84.1(6) . 2_565 ?
O2_1 Zn1 Zn1 143.9(4) . 2_565 ?
O3 Zn1 Zn1 37.64(5) . 2_565 ?
Zn1 O3 Zn1 111.90(5) . 12_667 ?
Zn1 O3 Zn1 104.72(9) . 2_565 ?
Zn1 O3 Zn1 111.90(5) 12_667 2_565 ?
Zn1 O3 Zn1 111.90(5) . 11_567 ?
Zn1 O3 Zn1 104.72(9) 12_667 11_567 ?
Zn1 O3 Zn1 111.90(5) 2_565 11_567 ?
C1_1 O2_1 Zn1 111.6(13) . . ?
O2_1 C1_1 O1_1 123.9(18) . . ?
O2_1 C1_1 C2_1 117.1(17) . . ?
O1_1 C1_1 C2_1 117.6(16) . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 117.1(12) . . ?
C7_1 C2_1 C1_1 122.9(12) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 C8_1 127.1(7) . . ?
C4_1 C5_1 C8_1 112.9(7) . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C9_1 C8_1 C13_1 120.0 . . ?
C9_1 C8_1 C5_1 125.6(8) . . ?
C13_1 C8_1 C5_1 114.4(8) . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C12_1 C11_1 C14_1 126.4(9) . . ?
C10_1 C11_1 C14_1 113.6(9) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C12_1 C13_1 C8_1 120.0 . . ?
C15_1 C14_1 C19_1 120.0 . . ?
C15_1 C14_1 C11_1 128.5(7) . . ?
C19_1 C14_1 C11_1 111.5(7) . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 C20_1 120.0(4) . . ?
C16_1 C17_1 C20_1 120.0(4) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C18_1 C19_1 C14_1 120.0 . . ?
O4_1 C20_1 O3_1 119.9(17) . . ?
O4_1 C20_1 C17_1 116.2(9) . . ?
O3_1 C20_1 C17_1 121.5(14) . . ?
C3_2 N1_2 C1_2 104.7(16) . . ?
C3_2 N1_2 Zn1 126.9(15) . . ?
C1_2 N1_2 Zn1 125.7(14) . . ?
C1_2 N2_2 C2_2 104.9(18) . . ?
C1_2 N2_2 Zn2 116.7(13) . . ?
C2_2 N2_2 Zn2 134.1(12) . . ?
N5_2 C4_2 N3_2 118.6(15) . . ?
N5_2 C4_2 C2_2 114.7(16) . . ?
N3_2 C4_2 C2_2 126.8(13) . . ?
C4_2 C2_2 N2_2 132.4(16) . . ?
C4_2 C2_2 C3_2 121.6(15) . . ?
N2_2 C2_2 C3_2 106.0(15) . . ?
N1_2 C3_2 N4_2 128.1(13) . . ?
N1_2 C3_2 C2_2 110.8(16) . . ?
N4_2 C3_2 C2_2 121.1(16) . . ?
C5_2 N4_2 C3_2 116.7(16) . . ?
N4_2 C5_2 N5_2 124.7(19) . . ?
C4_2 N5_2 C5_2 121(2) . . ?
N2_2 C1_2 N1_2 113.6(18) . . ?
O1_3 C1_3 O2_3 116.4(18) . . ?
O1_3 C1_3 C2_3 129(2) . . ?
O2_3 C1_3 C2_3 114.2(19) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C3_3 C2_3 C1_3 108(2) . . ?
C7_3 C2_3 C1_3 132(2) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 C8_3 108(4) . . ?
C6_3 C5_3 C8_3 132(4) . . ?
C7_3 C6_3 C5_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C9_3 C8_3 C13_3 120.0 . . ?
C9_3 C8_3 C5_3 127.4(16) . . ?
C13_3 C8_3 C5_3 112.5(16) . . ?
C8_3 C9_3 C10_3 120.0 . . ?
C11_3 C10_3 C9_3 120.0 . . ?
C10_3 C11_3 C12_3 120.0 . . ?
C13_3 C12_3 C11_3 120.0 . . ?
C12_3 C13_3 C8_3 120.0 . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.120




