# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2094908'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Zn-TDA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H52 N10 O15 Zn3'
_chemical_formula_weight         1373.24

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.7019(13)
_cell_length_b                   13.9995(12)
_cell_length_c                   21.143(2)
_cell_angle_alpha                74.258(5)
_cell_angle_beta                 79.162(5)
_cell_angle_gamma                63.495(4)
_cell_volume                     3482.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.507
_cell_measurement_theta_max      25.001

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.092
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.811
_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      296(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            46123
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             12223
_reflns_number_gt                8884
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0743P)²] 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         12223
_refine_ls_number_parameters     811
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.068
_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 0.86013(3) 0.23013(3) -0.59459(2) 0.04601(12) Uani 1 1 d . . . . .
Zn2 Zn 0.89035(3) 0.17631(3) -0.75498(2) 0.04381(12) Uani 1 1 d . . . . .
Zn3 Zn 0.97127(3) 0.20824(3) 0.07652(2) 0.04448(12) Uani 1 1 d . . . . .
O2 O 0.8008(2) 0.1182(2) -0.57834(14) 0.0658(7) Uani 1 1 d . . . . .
O4 O 0.03749(17) 0.09889(19) -0.72754(12) 0.0551(6) Uani 1 1 d . . . . .
O7 O 0.87457(19) 1.07214(18) 0.20663(12) 0.0577(6) Uani 1 1 d . . . . .
O8 O 0.85476(18) 1.15503(19) 0.10099(12) 0.0539(6) Uani 1 1 d . . . . .
O9 O 0.89301(19) 0.35727(19) 0.09206(14) 0.0641(7) Uani 1 1 d . . . . .
N10 N 0.9531(2) 0.2109(2) -0.26294(13) 0.0472(6) Uani 1 1 d . . . . .
C11 C 0.8433(2) 1.0874(2) 0.15134(17) 0.0423(7) Uani 1 1 d . . . . .
C12 C 0.0696(2) 0.1127(2) -0.67990(17) 0.0434(7) Uani 1 1 d . . . . .
O6 O 0.77542(18) 0.19773(19) -0.68276(13) 0.0607(6) Uani 1 1 d . . . . .
O12 O 0.8464(2) 0.32593(19) 0.19938(14) 0.0724(8) Uani 1 1 d . . . . .
N4 N 0.9727(2) 0.2297(2) -0.02246(14) 0.0488(7) Uani 1 1 d . . . . .
C16 C 0.6793(2) 0.9020(2) 0.13198(18) 0.0468(8) Uani 1 1 d . . . . .
C17 C 0.7876(2) 1.0209(2) 0.14399(16) 0.0409(7) Uani 1 1 d . . . . .
N3 N 0.9126(2) 0.2066(2) -0.50422(14) 0.0539(7) Uani 1 1 d . . . . .
C19 C 0.7879(2) 0.5074(2) 0.14044(16) 0.0444(7) Uani 1 1 d . . . . .
C20 C 0.5054(3) 0.9003(3) 0.12064(17) 0.0478(8) Uani 1 1 d . . . . .
O1 O 0.00920(17) 0.1704(2) -0.64071(14) 0.0662(7) Uani 1 1 d . . . . .
O5 O 0.8258(2) -0.6139(2) -0.62945(14) 0.0763(8) Uani 1 1 d . . . . .
N2 N 0.6177(2) 0.8453(2) 0.12657(17) 0.0607(8) Uani 1 1 d . . . . .
C24 C 0.5749(3) -0.2243(3) -0.6265(2) 0.0565(9) Uani 1 1 d . . . . .
C25 C 0.2798(3) 1.0156(3) 0.10776(17) 0.0520(8) Uani 1 1 d . . . . .
C27 C 0.1894(2) 0.0563(2) -0.67094(16) 0.0416(7) Uani 1 1 d . . . . .
C28 C 0.7626(3) 0.1312(3) -0.6307(2) 0.0537(9) Uani 1 1 d . . . . .
C29 C 0.4103(2) -0.0524(3) -0.64907(19) 0.0508(9) Uani 1 1 d . . . . .
C30 C 0.5807(2) -0.0476(3) -0.63350(19) 0.0525(9) Uani 1 1 d . . . . .
N1 N 0.5230(2) -0.1092(2) -0.63618(18) 0.0615(9) Uani 1 1 d . . . . .
C32 C 0.8473(2) 0.3872(3) 0.14450(19) 0.0469(8) Uani 1 1 d . . . . .
C33 C 0.2611(2) -0.0183(3) -0.70855(17) 0.0502(8) Uani 1 1 d . . . . .
H33A H 0.235410 -0.032001 -0.741324 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3399(3) 0.0219(3) -0.6124(2) 0.0654(11) Uani 1 1 d . . . . .
H34A H 0.365807 0.036148 -0.579939 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6743(2) 0.7300(2) 0.13176(18) 0.0484(8) Uani 1 1 d . . . . .
C36 C 0.9820(3) 0.2439(3) -0.15736(17) 0.0491(8) Uani 1 1 d . . . . .
C37 C 0.6976(2) 0.0707(3) -0.63187(18) 0.0489(8) Uani 1 1 d . . . . .
C38 C 0.7659(3) 0.9504(3) 0.19828(18) 0.0561(9) Uani 1 1 d . . . . .
H38A H 0.787819 0.942160 0.239194 0.067 Uiso 1 1 calc R U . . .
N8 N 1.0445(3) 0.2963(3) -0.33153(15) 0.0690(9) Uani 1 1 d . . . . .
C40 C 0.6863(3) -0.2769(3) -0.64280(18) 0.0542(9) Uani 1 1 d . . . . .
H40A H 0.727829 -0.236576 -0.658227 0.065 Uiso 1 1 calc R U . . .
C41 C 0.9931(3) 0.2528(3) -0.22817(17) 0.0506(8) Uani 1 1 d . . . . .
C42 C 1.0195(3) 0.2429(3) -0.44506(18) 0.0600(10) Uani 1 1 d . . . . .
H42A H 1.076016 0.262951 -0.446059 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7072(3) -0.0225(3) -0.58260(19) 0.0580(9) Uani 1 1 d . . . . .
H43A H 0.751998 -0.044558 -0.548622 0.070 Uiso 1 1 calc R U . . .
C44 C 0.9626(3) 0.2203(3) -0.38575(17) 0.0514(8) Uani 1 1 d . . . . .
C45 C 0.6287(3) 0.1034(3) -0.68029(19) 0.0546(9) Uani 1 1 d . . . . .
H45A H 0.622195 0.165012 -0.713149 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3411(3) 1.0662(3) 0.1165(2) 0.0653(10) Uani 1 1 d . . . . .
H46A H 0.306770 1.139838 0.118079 0.078 Uiso 1 1 calc R U . . .
C47 C 0.9928(3) 0.2357(3) -0.50173(19) 0.0624(10) Uani 1 1 d . . . . .
H47A H 1.032025 0.251803 -0.540906 0.075 Uiso 1 1 calc R U . . .
N7 N 1.0481(3) 0.3044(3) -0.26881(15) 0.0654(8) Uani 1 1 d . . . . .
O3 O 0.6833(3) -0.6297(2) -0.56918(19) 0.0992(11) Uani 1 1 d . . . . .
C50 C 0.4439(3) 0.8483(3) 0.11254(19) 0.0566(9) Uani 1 1 d . . . . .
H50A H 0.477995 0.774641 0.111095 0.068 Uiso 1 1 calc R U . . .
N5 N 0.8871(3) 0.1534(3) -0.23926(14) 0.0699(9) Uani 1 1 d . . . . .
H5A H 0.867139 0.140935 -0.197899 0.084 Uiso 1 1 calc R U . . .
H5B H 0.866681 0.130668 -0.266136 0.084 Uiso 1 1 calc DR U . . .
C52 C 0.7357(3) -0.3891(3) -0.63613(18) 0.0574(9) Uani 1 1 d . . . . .
H52A H 0.809883 -0.423691 -0.648348 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2304(3) 0.0757(3) -0.6238(2) 0.0636(10) Uani 1 1 d . . . . .
H53A H 0.183258 0.126397 -0.598812 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3335(3) 0.9047(3) 0.10669(18) 0.0563(9) Uani 1 1 d . . . . .
H54A H 0.293654 0.868350 0.101912 0.068 Uiso 1 1 calc R U . . .
C55 C 0.9858(3) 0.2410(3) -0.32784(17) 0.0520(8) Uani 1 1 d . . . . .
C56 C 0.6757(3) -0.4500(3) -0.6115(2) 0.0615(10) Uani 1 1 d . . . . .
C57 C 0.6505(3) -0.0811(3) -0.5845(2) 0.0614(10) Uani 1 1 d . . . . .
H57A H 0.659013 -0.144174 -0.552534 0.074 Uiso 1 1 calc R U . . .
C58 C 0.1609(3) 1.0768(3) 0.10065(18) 0.0592(9) Uani 1 1 d . . . . .
C59 C 0.7038(3) 0.9698(3) 0.07731(19) 0.0629(10) Uani 1 1 d . . . . .
H59A H 0.684803 0.975087 0.036106 0.075 Uiso 1 1 calc R U . . .
C60 C 0.7310(4) -0.5728(3) -0.6027(2) 0.0699(11) Uani 1 1 d . . . . .
C61 C 0.9490(3) 0.1715(3) -0.11184(18) 0.0605(9) Uani 1 1 d . . . . .
H61A H 0.928945 0.125505 -0.125640 0.073 Uiso 1 1 calc R U . . .
C62 C 0.7565(3) 1.0298(3) 0.08409(18) 0.0619(10) Uani 1 1 d . . . . .
H62A H 0.771212 1.077226 0.047356 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5683(3) 0.0466(3) -0.68144(19) 0.0552(9) Uani 1 1 d . . . . .
H64A H 0.520094 0.071179 -0.713876 0.066 Uiso 1 1 calc R U . . .
C65 C 0.7111(3) 0.8921(3) 0.1911(2) 0.0628(10) Uani 1 1 d . . . . .
H65A H 0.695790 0.845066 0.227811 0.075 Uiso 1 1 calc R U . . .
C66 C 0.3697(3) -0.0715(3) -0.6972(2) 0.0595(10) Uani 1 1 d . . . . .
H66A H 0.417132 -0.121594 -0.722426 0.071 Uiso 1 1 calc R U . . .
C68 C 0.7834(3) 0.5796(3) 0.08120(19) 0.0672(11) Uani 1 1 d . . . . .
H68A H 0.818626 0.553339 0.043321 0.081 Uiso 1 1 calc R U . . .
C69 C 0.9456(3) 0.1669(3) -0.04641(19) 0.0640(10) Uani 1 1 d . . . . .
H69A H 0.922936 0.116885 -0.016609 0.077 Uiso 1 1 calc R U . . .
C70 C 0.4514(3) 1.0107(3) 0.1229(2) 0.0645(11) Uani 1 1 d . . . . .
H70A H 0.490585 1.046933 0.128837 0.077 Uiso 1 1 calc R U . . .
C71 C 0.7278(4) 0.6895(3) 0.0772(2) 0.0718(11) Uani 1 1 d . . . . .
H71A H 0.726496 0.737363 0.036767 0.086 Uiso 1 1 calc R U . . .
C72 C 0.5155(3) -0.2864(3) -0.6006(3) 0.0772(13) Uani 1 1 d . . . . .
H72A H 0.441324 -0.252396 -0.588122 0.093 Uiso 1 1 calc R U . . .
C74 C 0.5656(3) -0.3971(3) -0.5934(3) 0.0816(14) Uani 1 1 d . . . . .
H74A H 0.524858 -0.437894 -0.576051 0.098 Uiso 1 1 calc R U . . .
C76 C 1.0087(4) 0.2964(4) -0.0664(2) 0.0754(12) Uani 1 1 d . . . . .
H76A H 1.030665 0.339637 -0.051173 0.090 Uiso 1 1 calc R U . . .
C80 C 0.8602(4) 0.1817(4) -0.4476(2) 0.0792(13) Uani 1 1 d . . . . .
H80A H 0.805874 0.159114 -0.447879 0.095 Uiso 1 1 calc R U . . .
C81 C 0.8814(4) 0.1873(4) -0.3904(2) 0.0882(15) Uani 1 1 d . . . . .
H81A H 0.841517 0.168937 -0.352210 0.106 Uiso 1 1 calc DR U . . .
C83 C 1.0155(4) 0.3053(4) -0.1325(2) 0.0784(13) Uani 1 1 d . . . . .
H83A H 1.042683 0.352751 -0.161088 0.094 Uiso 1 1 calc R U . . .
C84 C 0.6798(4) 0.6587(3) 0.1909(2) 0.0771(13) Uani 1 1 d . . . . .
H84A H 0.645024 0.685066 0.228808 0.092 Uiso 1 1 calc R U . . .
C85 C 0.7367(4) 0.5475(3) 0.1948(2) 0.0789(13) Uani 1 1 d . . . . .
H85A H 0.739746 0.499642 0.235481 0.095 Uiso 1 1 calc R U . . .
O10 O 0.1196(2) 1.1775(2) 0.09508(17) 0.0865(9) Uani 1 1 d . . . . .
O11 O 0.1042(2) 1.0325(2) 0.09739(19) 0.1004(11) Uani 1 1 d . . . . .
O21 O 0.7603(4) -0.2740(4) -0.4577(2) 0.1367(16) Uani 1 1 d . . . . .
O20 O 0.4007(7) -0.3315(7) 0.0521(6) 0.255(4) Uani 1 1 d . . . . .
N9 N 0.6694(9) -0.3757(9) -0.4399(3) 0.203(4) Uani 1 1 d . . . . .
N6 N 0.4473(9) -0.3291(9) -0.0540(6) 0.214(4) Uani 1 1 d . U . . .
C207 C 0.7468(9) -0.3587(10) -0.4524(4) 0.166(4) Uani 1 1 d . . . . .
C206 C 0.8504(7) -0.4635(7) -0.4688(4) 0.207(5) Uani 1 1 d . . . . .
H20B H 0.913785 -0.447828 -0.479032 0.310 Uiso 1 1 calc R U . . .
H20C H 0.861974 -0.523273 -0.431372 0.310 Uiso 1 1 calc R U . . .
H20D H 0.838216 -0.482676 -0.505962 0.310 Uiso 1 1 calc R U . . .
C205 C 0.3899(9) -0.3565(7) -0.0030(10) 0.192(5) Uani 1 1 d . . . . .
C204 C 0.5624(6) -0.2703(9) -0.4248(5) 0.237(6) Uani 1 1 d . . . . .
H20E H 0.500044 -0.287590 -0.414728 0.356 Uiso 1 1 calc R U . . .
H20F H 0.572496 -0.248834 -0.387993 0.356 Uiso 1 1 calc R U . . .
H20G H 0.550599 -0.211419 -0.462848 0.356 Uiso 1 1 calc R U . . .
C203 C 0.3205(6) -0.4162(7) 0.0020(6) 0.235(6) Uani 1 1 d . . . . .
H20H H 0.287031 -0.425411 0.046066 0.352 Uiso 1 1 calc R U . . .
H20I H 0.264651 -0.374859 -0.028412 0.352 Uiso 1 1 calc R U . . .
H20J H 0.365200 -0.486473 -0.008410 0.352 Uiso 1 1 calc R U . . .
C202 C 0.5167(11) -0.2798(9) -0.0532(8) 0.312(10) Uani 1 1 d . . . . .
H20K H 0.551112 -0.266651 -0.096646 0.469 Uiso 1 1 calc R U . . .
H20L H 0.474600 -0.211662 -0.039537 0.469 Uiso 1 1 calc R U . . .
H20M H 0.571676 -0.327287 -0.023020 0.469 Uiso 1 1 calc R U . . .
C201 C 0.6597(10) -0.4818(9) -0.4287(5) 0.242(6) Uani 1 1 d . . . . .
H20N H 0.584162 -0.469332 -0.419217 0.362 Uiso 1 1 calc R U . . .
H20O H 0.688252 -0.511523 -0.467622 0.362 Uiso 1 1 calc R U . . .
H20Q H 0.700479 -0.532399 -0.392239 0.362 Uiso 1 1 calc R U . . .
C200 C 0.4236(10) -0.3595(10) -0.1157(6) 0.287(7) Uani 1 1 d . U . . .
H20P H 0.465782 -0.339635 -0.154305 0.431 Uiso 1 1 calc R U . . .
H20T H 0.443644 -0.436637 -0.106812 0.431 Uiso 1 1 calc R U . . .
H20R H 0.347184 -0.320444 -0.122762 0.431 Uiso 1 1 calc R U . . .
O1W O 0.3002(5) -0.3412(5) 0.1896(4) 0.220(3) 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
Zn1 O5 1.968(3) 1_565 ?
Zn1 O2 1.994(2) . ?
Zn1 O1 1.998(2) 1_655 ?
Zn1 N3 2.059(3) . ?
Zn1 O3 2.418(3) 1_565 ?
Zn1 C60 2.504(4) 1_565 ?
Zn2 O12 1.918(2) 1_554 ?
Zn2 O4 1.930(2) 1_655 ?
Zn2 O7 1.955(2) 1_544 ?
Zn2 O6 1.956(2) . ?
Zn3 O9 1.963(2) . ?
Zn3 O10 1.974(3) 1_645 ?
Zn3 O8 1.978(2) 1_545 ?
Zn3 N4 2.029(3) . ?
Zn3 O11 2.297(3) 1_645 ?
Zn3 C58 2.473(4) 1_645 ?
O2 C28 1.248(4) . ?
O4 C12 1.263(4) . ?
O7 C11 1.252(4) . ?
O8 C11 1.255(4) . ?
O9 C32 1.247(4) . ?
N10 C41 1.362(4) . ?
N10 C55 1.373(4) . ?
N10 N5 1.407(4) . ?
C11 C17 1.494(4) . ?
C12 O1 1.238(4) . ?
C12 C27 1.494(4) . ?
O6 C28 1.275(4) . ?
O12 C32 1.243(4) . ?
N4 C76 1.321(4) . ?
N4 C69 1.331(4) . ?
C16 C65 1.353(5) . ?
C16 C59 1.376(5) . ?
C16 N2 1.429(4) . ?
C17 C62 1.368(5) . ?
C17 C38 1.378(4) . ?
N3 C80 1.320(5) . ?
N3 C47 1.346(4) . ?
C19 C85 1.352(5) . ?
C19 C68 1.371(5) . ?
C19 C32 1.492(4) . ?
C20 N2 1.392(4) . ?
C20 C50 1.392(4) . ?
C20 C70 1.394(4) . ?
O5 C60 1.253(5) . ?
N2 C35 1.426(4) . ?
C24 C72 1.386(5) . ?
C24 C40 1.389(4) . ?
C24 N1 1.413(4) . ?
C25 C46 1.379(5) . ?
C25 C54 1.395(5) . ?
C25 C58 1.479(5) . ?
C27 C53 1.371(5) . ?
C27 C33 1.388(4) . ?
C28 C37 1.485(5) . ?
C29 C34 1.369(5) . ?
C29 C66 1.382(5) . ?
C29 N1 1.427(4) . ?
C30 C57 1.383(5) . ?
C30 C64 1.391(5) . ?
C30 N1 1.422(4) . ?
C33 C66 1.369(4) . ?
C34 C53 1.381(4) . ?
C35 C71 1.362(5) . ?
C35 C84 1.363(5) . ?
C36 C61 1.369(5) . ?
C36 C83 1.383(5) . ?
C36 C41 1.453(5) . ?
C37 C45 1.368(5) . ?
C37 C43 1.403(5) . ?
C38 C65 1.380(5) . ?
N8 C55 1.322(4) . ?
N8 N7 1.373(4) . ?
C40 C52 1.383(5) . ?
C41 N7 1.317(4) . ?
C42 C47 1.357(5) . ?
C42 C44 1.384(5) . ?
C43 C57 1.370(5) . ?
C44 C81 1.409(5) . ?
C44 C55 1.451(5) . ?
C45 C64 1.386(5) . ?
C46 C70 1.370(5) . ?
O3 C60 1.243(5) . ?
C50 C54 1.370(4) . ?
C52 C56 1.377(5) . ?
C56 C74 1.382(5) . ?
C56 C60 1.511(5) . ?
C58 O11 1.210(5) . ?
C58 O10 1.243(4) . ?
C59 C62 1.376(5) . ?
C61 C69 1.360(5) . ?
C68 C71 1.365(5) . ?
C72 C74 1.364(5) . ?
C76 C83 1.358(5) . ?
C80 C81 1.326(5) . ?
C84 C85 1.382(5) . ?
O21 C207 1.252(11) . ?
O20 C205 1.354(14) . ?
N9 C207 1.157(9) . ?
N9 C201 1.501(11) . ?
N9 C204 1.605(12) . ?
N6 C205 1.286(14) . ?
N6 C202 1.406(14) . ?
N6 C200 1.604(15) . ?
C207 C206 1.587(12) . ?
C205 C203 1.496(12) . ?

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 O2 143.55(12) 1_565 . ?
O5 Zn1 O1 97.44(12) 1_565 1_655 ?
O2 Zn1 O1 107.44(11) . 1_655 ?
O5 Zn1 N3 100.92(12) 1_565 . ?
O2 Zn1 N3 102.43(11) . . ?
O1 Zn1 N3 96.04(11) 1_655 . ?
O5 Zn1 O3 58.72(11) 1_565 1_565 ?
O2 Zn1 O3 92.65(11) . 1_565 ?
O1 Zn1 O3 155.91(12) 1_655 1_565 ?
N3 Zn1 O3 92.35(12) . 1_565 ?
O5 Zn1 C60 29.56(13) 1_565 1_565 ?
O2 Zn1 C60 119.57(13) . 1_565 ?
O1 Zn1 C60 126.99(15) 1_655 1_565 ?
N3 Zn1 C60 96.44(12) . 1_565 ?
O3 Zn1 C60 29.20(12) 1_565 1_565 ?
O12 Zn2 O4 117.10(12) 1_554 1_655 ?
O12 Zn2 O7 120.45(11) 1_554 1_544 ?
O4 Zn2 O7 103.11(10) 1_655 1_544 ?
O12 Zn2 O6 98.40(11) 1_554 . ?
O4 Zn2 O6 114.71(10) 1_655 . ?
O7 Zn2 O6 102.57(10) 1_544 . ?
O9 Zn3 O10 99.20(11) . 1_645 ?
O9 Zn3 O8 101.57(10) . 1_545 ?
O10 Zn3 O8 143.76(12) 1_645 1_545 ?
O9 Zn3 N4 103.67(11) . . ?
O10 Zn3 N4 106.88(12) 1_645 . ?
O8 Zn3 N4 96.64(10) 1_545 . ?
O9 Zn3 O11 152.86(13) . 1_645 ?
O10 Zn3 O11 58.90(11) 1_645 1_645 ?
O8 Zn3 O11 91.13(10) 1_545 1_645 ?
N4 Zn3 O11 98.48(13) . 1_645 ?
O9 Zn3 C58 127.79(13) . 1_645 ?
O10 Zn3 C58 29.84(12) 1_645 1_645 ?
O8 Zn3 C58 118.40(12) 1_545 1_645 ?
N4 Zn3 C58 103.49(11) . 1_645 ?
O11 Zn3 C58 29.09(11) 1_645 1_645 ?
C28 O2 Zn1 105.9(2) . . ?
C12 O4 Zn2 124.7(2) . 1_455 ?
C11 O7 Zn2 128.3(2) . 1_566 ?
C11 O8 Zn3 128.6(2) . 1_565 ?
C32 O9 Zn3 128.7(2) . . ?
C41 N10 C55 105.8(3) . . ?
C41 N10 N5 128.3(3) . . ?
C55 N10 N5 125.8(3) . . ?
O7 C11 O8 125.1(3) . . ?
O7 C11 C17 118.1(3) . . ?
O8 C11 C17 116.8(3) . . ?
O1 C12 O4 124.7(3) . . ?
O1 C12 C27 117.9(3) . . ?
O4 C12 C27 117.4(3) . . ?
C28 O6 Zn2 131.0(2) . . ?
C32 O12 Zn2 144.2(2) . 1_556 ?
C76 N4 C69 116.0(3) . . ?
C76 N4 Zn3 124.2(2) . . ?
C69 N4 Zn3 119.5(2) . . ?
C65 C16 C59 119.5(3) . . ?
C65 C16 N2 120.4(3) . . ?
C59 C16 N2 120.1(3) . . ?
C62 C17 C38 119.3(3) . . ?
C62 C17 C11 120.9(3) . . ?
C38 C17 C11 119.8(3) . . ?
C80 N3 C47 116.9(3) . . ?
C80 N3 Zn1 123.4(2) . . ?
C47 N3 Zn1 118.8(2) . . ?
C85 C19 C68 118.5(3) . . ?
C85 C19 C32 120.9(3) . . ?
C68 C19 C32 120.6(3) . . ?
N2 C20 C50 121.9(3) . . ?
N2 C20 C70 119.9(3) . . ?
C50 C20 C70 118.1(3) . . ?
C12 O1 Zn1 146.4(2) . 1_455 ?
C60 O5 Zn1 99.6(3) . 1_545 ?
C20 N2 C35 121.9(3) . . ?
C20 N2 C16 120.6(2) . . ?
C35 N2 C16 117.4(2) . . ?
C72 C24 C40 119.0(3) . . ?
C72 C24 N1 120.7(3) . . ?
C40 C24 N1 120.3(3) . . ?
C46 C25 C54 117.7(3) . . ?
C46 C25 C58 121.0(3) . . ?
C54 C25 C58 121.3(3) . . ?
C53 C27 C33 118.5(3) . . ?
C53 C27 C12 120.0(3) . . ?
C33 C27 C12 121.4(3) . . ?
O2 C28 O6 121.5(3) . . ?
O2 C28 C37 119.2(4) . . ?
O6 C28 C37 119.2(3) . . ?
C34 C29 C66 118.9(3) . . ?
C34 C29 N1 119.4(3) . . ?
C66 C29 N1 121.7(3) . . ?
C57 C30 C64 119.5(3) . . ?
C57 C30 N1 121.0(3) . . ?
C64 C30 N1 119.5(3) . . ?
C24 N1 C30 121.5(2) . . ?
C24 N1 C29 119.8(2) . . ?
C30 N1 C29 118.7(3) . . ?
O12 C32 O9 125.8(3) . . ?
O12 C32 C19 117.6(3) . . ?
O9 C32 C19 116.6(3) . . ?
C66 C33 C27 119.8(3) . . ?
C29 C34 C53 119.8(3) . . ?
C71 C35 C84 118.7(3) . . ?
C71 C35 N2 119.9(3) . . ?
C84 C35 N2 121.4(3) . . ?
C61 C36 C83 116.2(3) . . ?
C61 C36 C41 124.6(3) . . ?
C83 C36 C41 118.9(3) . . ?
C45 C37 C43 118.9(3) . . ?
C45 C37 C28 121.5(3) . . ?
C43 C37 C28 119.5(3) . . ?
C17 C38 C65 119.1(3) . . ?
C55 N8 N7 107.9(3) . . ?
C52 C40 C24 120.1(3) . . ?
N7 C41 N10 109.6(3) . . ?
N7 C41 C36 122.3(3) . . ?
N10 C41 C36 128.1(3) . . ?
C47 C42 C44 120.1(3) . . ?
C57 C43 C37 120.0(3) . . ?
C42 C44 C81 114.5(3) . . ?
C42 C44 C55 117.9(3) . . ?
C81 C44 C55 127.4(3) . . ?
C37 C45 C64 121.5(3) . . ?
C70 C46 C25 121.6(3) . . ?
N3 C47 C42 123.4(3) . . ?
C41 N7 N8 107.7(3) . . ?
C60 O3 Zn1 79.2(3) . 1_545 ?
C54 C50 C20 120.6(3) . . ?
C56 C52 C40 120.5(3) . . ?
C27 C53 C34 121.6(3) . . ?
C50 C54 C25 121.3(3) . . ?
N8 C55 N10 108.9(3) . . ?
N8 C55 C44 122.4(3) . . ?
N10 C55 C44 128.7(3) . . ?
C52 C56 C74 118.9(3) . . ?
C52 C56 C60 120.1(4) . . ?
C74 C56 C60 121.0(4) . . ?
C43 C57 C30 120.8(3) . . ?
O11 C58 O10 119.5(3) . . ?
O11 C58 C25 122.1(4) . . ?
O10 C58 C25 118.4(4) . . ?
O11 C58 Zn3 67.4(2) . 1_465 ?
O10 C58 Zn3 52.22(18) . 1_465 ?
C25 C58 Zn3 169.0(3) . 1_465 ?
C16 C59 C62 119.4(3) . . ?
O3 C60 O5 122.2(4) . . ?
O3 C60 C56 120.2(4) . . ?
O5 C60 C56 117.5(4) . . ?
O3 C60 Zn1 71.6(2) . 1_545 ?
O5 C60 Zn1 50.80(19) . 1_545 ?
C56 C60 Zn1 167.4(3) . 1_545 ?
C69 C61 C36 119.9(3) . . ?
C17 C62 C59 121.0(3) . . ?
C45 C64 C30 119.2(3) . . ?
C16 C65 C38 121.5(3) . . ?
C33 C66 C29 121.5(3) . . ?
C71 C68 C19 120.7(4) . . ?
N4 C69 C61 124.0(4) . . ?
C46 C70 C20 120.6(3) . . ?
C35 C71 C68 120.9(4) . . ?
C74 C72 C24 120.2(3) . . ?
C72 C74 C56 121.2(4) . . ?
N4 C76 C83 123.7(4) . . ?
C81 C80 N3 123.0(4) . . ?
C80 C81 C44 122.1(4) . . ?
C76 C83 C36 120.2(4) . . ?
C35 C84 C85 120.3(4) . . ?
C19 C85 C84 120.9(4) . . ?
C58 O10 Zn3 97.9(2) . 1_465 ?
C58 O11 Zn3 83.6(2) . 1_465 ?
C207 N9 C201 129.2(13) . . ?
C207 N9 C204 112.0(11) . . ?
C201 N9 C204 118.4(9) . . ?
C205 N6 C202 124.0(15) . . ?
C205 N6 C200 108.1(16) . . ?
C202 N6 C200 127.9(13) . . ?
N9 C207 O21 131.8(13) . . ?
N9 C207 C206 110.7(12) . . ?
O21 C207 C206 117.4(9) . . ?
N6 C205 O20 113.5(13) . . ?
N6 C205 C203 127.7(17) . . ?
O20 C205 C203 118.7(15) . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.060



