# 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
_database_code_depnum_ccdc_archive 'CCDC 2079214'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT420_1                   
;
PROBLEM:  D-H Without Acceptor       O7       --H7D      .     Please Check 
RESPONSE: This water molecule are fixed by O7-H7E...O4, H7D is disordered
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H70 N12 O14 Zn3'
_chemical_formula_weight         1379.39

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   17.6445(2)
_cell_length_b                   25.2002(3)
_cell_length_c                   6.87410(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3056.53(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    17674
_cell_measurement_theta_min      4.2900
_cell_measurement_theta_max      71.9230

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.005
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21484
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.508
_diffrn_reflns_theta_max         72.063
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5930
_reflns_number_gt                5834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    1.000

_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0948P)²+9.4521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(11)
_chemical_absolute_configuration 1R,3S
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     429
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.025
_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 0.500000 1.000000 1.15357(16) 0.0149(3) Uani 1 2 d S T P . .
Zn2 Zn 0.54571(4) 0.66769(3) -0.13412(12) 0.0185(2) Uani 1 1 d . . . . .
C1 C 0.8247(4) 1.1662(3) 1.3727(10) 0.0264(13) Uani 1 1 d D U . . .
C2 C 0.7671(4) 1.1359(3) 1.4952(10) 0.0271(13) Uani 1 1 d D U . . .
H2 H 0.794481 1.112578 1.577985 0.032 Uiso 1 1 d DR U . . .
C3 C 0.7126(4) 1.1694(3) 1.6148(11) 0.0338(14) Uani 1 1 d D U . . .
H3A H 0.709455 1.204947 1.561346 0.041 Uiso 1 1 calc R U . . .
H3B H 0.730257 1.171899 1.748168 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6352(4) 1.1427(3) 1.6081(11) 0.0275(13) Uani 1 1 d . U . . .
H4A H 0.600095 1.163408 1.530451 0.033 Uiso 1 1 calc R U . . .
H4B H 0.614565 1.138975 1.738267 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6482(3) 1.0876(2) 1.5151(9) 0.0196(11) Uani 1 1 d . U . . .
C6 C 0.6676(4) 1.0469(3) 1.6696(11) 0.0315(15) Uani 1 1 d . U . . .
H6A H 0.627442 1.045379 1.763776 0.047 Uiso 1 1 calc R U . . .
H6B H 0.713942 1.056807 1.732836 0.047 Uiso 1 1 calc R U . . .
H6C H 0.673534 1.012685 1.610001 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7163(3) 1.0982(3) 1.3702(9) 0.0210(11) Uani 1 1 d D U . . .
C8 C 0.7584(4) 1.0487(3) 1.3050(13) 0.0346(17) Uani 1 1 d . U . . .
H8A H 0.798617 1.058502 1.218123 0.052 Uiso 1 1 calc R U . . .
H8B H 0.723942 1.025293 1.239285 0.052 Uiso 1 1 calc R U . . .
H8C H 0.779251 1.030991 1.416535 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6869(4) 1.1277(3) 1.1895(10) 0.0283(14) Uani 1 1 d . U . . .
H9A H 0.654319 1.104626 1.116292 0.042 Uiso 1 1 calc R U . . .
H9B H 0.729034 1.138246 1.109996 0.042 Uiso 1 1 calc R U . . .
H9C H 0.659104 1.158542 1.229388 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5773(3) 1.0673(2) 1.4131(9) 0.0163(11) Uani 1 1 d . U . . .
C11 C 0.6306(4) 0.9307(2) 1.1208(10) 0.0211(12) Uani 1 1 d . U . . .
H11 H 0.641315 0.940668 1.248122 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6737(4) 0.8986(2) 1.0095(9) 0.0197(11) Uani 1 1 d . U . . .
H12 H 0.719068 0.882645 1.045802 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5742(3) 0.9234(2) 0.8413(9) 0.0166(10) Uani 1 1 d . U . . .
H13 H 0.539454 0.927160 0.740351 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6155(3) 0.8412(2) 0.5410(9) 0.0159(10) Uani 1 1 d . U . . .
H14 H 0.563433 0.843904 0.560008 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6658(3) 0.8644(2) 0.6707(9) 0.0169(11) Uani 1 1 d . U . . .
C16 C 0.7443(3) 0.8584(2) 0.6500(10) 0.0193(11) Uani 1 1 d . U . . .
H16 H 0.777820 0.873654 0.738186 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7700(3) 0.8291(3) 0.4944(9) 0.0193(11) Uani 1 1 d . U . . .
C18 C 0.7221(3) 0.8074(2) 0.3581(9) 0.0160(10) Uani 1 1 d . U . . .
H18 H 0.740876 0.788719 0.251869 0.019 Uiso 1 1 calc R U . . .
C19 C 0.6441(3) 0.8143(2) 0.3848(9) 0.0148(10) Uani 1 1 d . U . . .
C20 C 0.5295(3) 0.8135(2) 0.1669(9) 0.0184(11) Uani 1 1 d . U . . .
H20 H 0.506806 0.845350 0.202150 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6073(3) 0.7446(2) 0.1504(10) 0.0179(11) Uani 1 1 d . U . . .
H21 H 0.647825 0.722008 0.174960 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5053(3) 0.7784(2) 0.0281(9) 0.0198(11) Uani 1 1 d . U . . .
H22 H 0.462466 0.782727 -0.049170 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8874(3) 0.8266(3) 0.3005(9) 0.0222(12) Uani 1 1 d . U . . .
H23 H 0.864842 0.835421 0.182571 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9022(4) 0.8093(4) 0.6073(12) 0.0453(17) Uani 1 1 d . U . . .
H24 H 0.893125 0.804526 0.739434 0.054 Uiso 1 1 calc R U . . .
C25 C 0.9693(5) 0.8056(4) 0.5163(15) 0.049(2) Uani 1 1 d . U . . .
H25 H 1.014764 0.796284 0.575610 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4734(9) 0.5957(6) 0.132(2) 0.0322(18) Uani 0.498(6) 1 d . U P A 1
C26A C 0.5502(10) 0.5988(7) 0.130(3) 0.0322(18) Uani 0.502(6) 1 d . U P A 2
C27 C 0.5427(6) 0.5014(5) -0.0701(16) 0.059(2) Uani 1 1 d . U . . .
H27A H 0.559401 0.533557 -0.134805 0.071 Uiso 1 1 calc R U . . .
H27B H 0.563576 0.471216 -0.139407 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6579(7) 0.4949(6) 0.136(2) 0.083(3) Uani 1 1 d . U . . .
H28A H 0.680091 0.525417 0.074544 0.124 Uiso 1 1 calc R U . . .
H28B H 0.671061 0.463595 0.064202 0.124 Uiso 1 1 calc R U . . .
H28C H 0.676804 0.491962 0.266629 0.124 Uiso 1 1 calc R U . . .
C29 C 0.4691(9) 0.5417(6) 0.302(2) 0.0354(18) Uani 0.498(6) 1 d . U P A 1
C29A C 0.5435(10) 0.5490(6) 0.258(2) 0.0354(18) Uani 0.502(6) 1 d . U P A 2
H29A H 0.577574 0.551677 0.366422 0.053 Uiso 0.5 1 d R U P . .
C30 C 0.5704(8) 0.5012(6) 0.141(2) 0.035(2) Uani 0.5 1 d . U P . .
C31 C 0.4358(10) 0.5561(7) 0.445(3) 0.042(3) Uani 0.5 1 d . U P . .
H31A H 0.388722 0.572255 0.407287 0.063 Uiso 0.5 1 calc R U P A 1
H31B H 0.466195 0.581422 0.513754 0.063 Uiso 0.5 1 calc R U P A 1
H31C H 0.425886 0.526098 0.526773 0.063 Uiso 0.5 1 calc R U P A 1
N1 N 0.5539(3) 0.73568(19) 0.0205(8) 0.0181(10) Uani 1 1 d . . . . .
N2 N 0.5952(3) 0.79148(19) 0.2439(8) 0.0151(10) Uani 1 1 d . . . . .
N3 N 0.5681(3) 0.9463(2) 1.0149(8) 0.0186(10) Uani 1 1 d . . . . .
N4 N 0.6384(3) 0.89396(19) 0.8328(8) 0.0173(10) Uani 1 1 d . . . . .
N5 N 0.8503(3) 0.8215(2) 0.4694(8) 0.0225(11) Uani 1 1 d . U . . .
N6 N 0.9608(3) 0.8174(2) 0.3244(8) 0.0274(12) Uani 1 1 d . . . . .
O1 O 0.5867(3) 1.02887(18) 1.2921(8) 0.0265(10) Uani 1 1 d . . . . .
O2 O 0.5142(2) 1.08636(18) 1.4489(7) 0.0223(9) Uani 1 1 d . . . . .
O3 O 0.8801(3) 1.1391(2) 1.3139(9) 0.0392(13) Uani 1 1 d . . . . .
O4 O 0.8151(4) 1.2132(2) 1.3311(11) 0.0492(17) Uani 1 1 d . . . . .
O5 O 0.5398(7) 0.6099(4) 0.0688(17) 0.0276(16) Uani 0.498(6) 1 d . U P A 1
O5A O 0.4929(6) 0.6140(4) 0.0228(14) 0.0276(16) Uani 0.502(6) 1 d . . P A 2
O6 O 0.4138(6) 0.6194(4) 0.0950(15) 0.0303(15) Uani 0.498(6) 1 d . U P A 1
O6A O 0.6104(6) 0.6236(4) 0.1142(15) 0.0303(15) Uani 0.502(6) 1 d . . P A 2
O7 O 0.7807(4) 0.7598(2) 0.9415(10) 0.0484(16) Uani 1 1 d . . . . .
H7D H 0.825787 0.767934 0.993069 0.058 Uiso 1 1 d R U . . .
H7E H 0.744390 0.754873 0.847897 0.058 Uiso 1 1 d R U . . .


_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 O1 1.943(5) . ?
Zn1 O1 1.943(5) 2_675 ?
Zn1 N3 2.046(5) . ?
Zn1 N3 2.046(5) 2_675 ?
Zn2 O3 1.940(5) 3_646 ?
Zn2 O5A 1.965(10) . ?
Zn2 O5 2.020(12) . ?
Zn2 N1 2.021(5) . ?
Zn2 N6 2.024(6) 4_465 ?
Zn2 O6A 2.334(10) . ?
C1 O4 1.231(9) . ?
C1 O3 1.258(9) . ?
C1 C2 1.524(7) . ?
C2 H2 0.9497 . ?
C2 C3 1.521(8) . ?
C2 C7 1.564(7) . ?
C3 C4 1.525(9) . ?
C4 C5 1.546(9) . ?
C5 C6 1.515(9) . ?
C5 C10 1.523(8) . ?
C5 C7 1.584(8) . ?
C7 C8 1.519(9) . ?
C7 C9 1.537(9) . ?
C10 O2 1.236(7) . ?
C10 O1 1.288(7) . ?
C11 C12 1.348(9) . ?
C11 N3 1.379(8) . ?
C12 N4 1.370(8) . ?
C13 N3 1.329(8) . ?
C13 N4 1.356(8) . ?
C14 C19 1.367(8) . ?
C14 C15 1.387(8) . ?
C15 C16 1.400(8) . ?
C15 N4 1.424(8) . ?
C16 C17 1.376(9) . ?
C17 C18 1.376(8) . ?
C17 N5 1.440(7) . ?
C18 C19 1.398(8) . ?
C19 N2 1.419(7) . ?
C20 C22 1.369(8) . ?
C20 N2 1.389(7) . ?
C21 N1 1.318(8) . ?
C21 N2 1.361(8) . ?
C22 N1 1.377(8) . ?
C23 N6 1.327(8) . ?
C23 N5 1.340(8) . ?
C24 C25 1.343(12) . ?
C24 N5 1.354(9) . ?
C25 N6 1.360(11) . ?
C26 O6 1.237(18) . ?
C26 O5 1.300(19) . ?
C26 C29 1.79(2) . ?
C26A O6A 1.24(2) . ?
C26A O5A 1.31(2) . ?
C26A C29A 1.54(2) . ?
C27 C27 1.51(2) 2_665 ?
C27 C30 1.529(19) . ?
C28 C30 1.554(19) . ?
C29 C31 1.20(2) . ?
C29 C30 1.69(2) 2_665 ?
C29A C30 1.53(2) . ?

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
O1 Zn1 O1 121.3(3) . 2_675 ?
O1 Zn1 N3 90.8(2) . . ?
O1 Zn1 N3 116.3(2) 2_675 . ?
O1 Zn1 N3 116.3(2) . 2_675 ?
O1 Zn1 N3 90.8(2) 2_675 2_675 ?
N3 Zn1 N3 124.5(3) . 2_675 ?
O3 Zn2 O5A 114.5(3) 3_646 . ?
O3 Zn2 O5 101.9(4) 3_646 . ?
O3 Zn2 N1 127.0(2) 3_646 . ?
O5A Zn2 N1 109.2(3) . . ?
O5 Zn2 N1 104.6(3) . . ?
O3 Zn2 N6 99.0(3) 3_646 4_465 ?
O5 Zn2 N6 122.8(4) . 4_465 ?
N1 Zn2 N6 103.6(2) . 4_465 ?
O3 Zn2 O6A 87.6(3) 3_646 . ?
O5A Zn2 O6A 60.2(4) . . ?
N1 Zn2 O6A 89.1(3) . . ?
N6 Zn2 O6A 157.4(3) 4_465 . ?
O4 C1 O3 123.8(6) . . ?
O4 C1 C2 121.2(6) . . ?
O3 C1 C2 115.0(6) . . ?
H2 C2 C3 109.9 . . ?
H2 C2 C1 107.6 . . ?
C3 C2 C1 116.3(6) . . ?
H2 C2 C7 104.1 . . ?
C3 C2 C7 105.8(5) . . ?
C1 C2 C7 112.5(5) . . ?
C2 C3 C4 107.8(5) . . ?
C3 C4 C5 106.0(5) . . ?
C6 C5 C10 106.3(5) . . ?
C6 C5 C4 110.6(6) . . ?
C10 C5 C4 111.7(5) . . ?
C6 C5 C7 112.6(5) . . ?
C10 C5 C7 113.0(5) . . ?
C4 C5 C7 102.8(5) . . ?
C8 C7 C9 108.9(6) . . ?
C8 C7 C2 112.4(6) . . ?
C9 C7 C2 110.1(5) . . ?
C8 C7 C5 114.7(5) . . ?
C9 C7 C5 109.5(5) . . ?
C2 C7 C5 101.1(5) . . ?
O2 C10 O1 122.5(5) . . ?
O2 C10 C5 121.2(5) . . ?
O1 C10 C5 116.3(5) . . ?
C12 C11 N3 108.8(6) . . ?
C11 C12 N4 107.3(6) . . ?
N3 C13 N4 110.1(5) . . ?
C19 C14 C15 118.5(5) . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 N4 120.3(5) . . ?
C16 C15 N4 118.2(5) . . ?
C17 C16 C15 117.6(6) . . ?
C16 C17 C18 122.7(5) . . ?
C16 C17 N5 119.3(5) . . ?
C18 C17 N5 118.0(6) . . ?
C17 C18 C19 117.7(6) . . ?
C14 C19 C18 121.9(5) . . ?
C14 C19 N2 120.8(5) . . ?
C18 C19 N2 117.3(5) . . ?
C22 C20 N2 105.6(5) . . ?
N1 C21 N2 110.9(5) . . ?
C20 C22 N1 109.7(5) . . ?
N6 C23 N5 110.7(6) . . ?
C25 C24 N5 106.6(7) . . ?
C24 C25 N6 109.9(8) . . ?
O6 C26 O5 124.3(14) . . ?
O6 C26 C29 117.8(13) . . ?
O5 C26 C29 117.7(12) . . ?
O6A C26A O5A 117.8(16) . . ?
O6A C26A C29A 121.8(16) . . ?
O5A C26A C29A 120.2(14) . . ?
C27 C27 C30 108.5(7) 2_665 . ?
C31 C29 C30 121.7(15) . 2_665 ?
C31 C29 C26 108.8(14) . . ?
C30 C29 C26 94.4(11) 2_665 . ?
C30 C29A C26A 108.5(13) . . ?
C27 C30 C29A 113.5(13) . . ?
C27 C30 C28 107.3(12) . . ?
C29A C30 C28 113.5(13) . . ?
C27 C30 C29 119.3(12) . 2_665 ?
C28 C30 C29 111.0(12) . 2_665 ?
C21 N1 C22 106.6(5) . . ?
C21 N1 Zn2 123.6(4) . . ?
C22 N1 Zn2 129.6(4) . . ?
C21 N2 C20 107.3(5) . . ?
C21 N2 C19 125.3(5) . . ?
C20 N2 C19 127.3(5) . . ?
C13 N3 C11 106.6(5) . . ?
C13 N3 Zn1 138.8(4) . . ?
C11 N3 Zn1 114.4(4) . . ?
C13 N4 C12 107.2(5) . . ?
C13 N4 C15 127.1(5) . . ?
C12 N4 C15 125.7(5) . . ?
C23 N5 C24 107.3(5) . . ?
C23 N5 C17 124.9(5) . . ?
C24 N5 C17 127.8(6) . . ?
C23 N6 C25 105.4(6) . . ?
C23 N6 Zn2 127.6(5) . 4_565 ?
C25 N6 Zn2 125.9(5) . 4_565 ?
C10 O1 Zn1 119.8(4) . . ?
C1 O3 Zn2 121.8(5) . 3_656 ?
C26 O5 Zn2 118.5(10) . . ?
C26A O5A Zn2 98.3(10) . . ?
C26A O6A Zn2 83.3(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O7 0.93 2.67 3.380(10) 133.7 .
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O7 0.93 2.67 3.380(10) 133.7 .
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O7 0.93 2.67 3.380(10) 133.7 .
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C13 H13 O2 0.93 2.24 3.125(8) 158.3 2_674
C14 H14 O2 0.93 2.36 2.995(7) 125.7 2_674
C18 H18 O7 0.93 2.36 3.273(9) 166.4 1_554
C20 H20 O2 0.93 2.44 3.275(8) 148.7 2_674
C21 H21 O6A 0.93 2.60 3.060(11) 111.1 .
C23 H23 O6 0.93 2.38 3.075(12) 131.0 4_565
C24 H24 O6 0.93 2.26 2.730(14) 110.7 4_566
C24 H24 O7 0.93 2.67 3.380(10) 133.7 .
O7 H7E O4 0.92 1.93 2.783(11) 154.5 3_647

_refine_diff_density_max         2.472
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.128



