# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_ZnTETA
_database_code_depnum_ccdc_archive 'CCDC 1522317'
_audit_update_record             
;
2016-12-12 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ZnTETA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C78H82N4O16Zn3.solvent
_chemical_formula_sum            'C78 H82 N4 O16 Zn3'
_chemical_formula_weight         1527.65

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4427(17)
_cell_length_b                   14.514(2)
_cell_length_c                   16.196(3)
_cell_angle_alpha                65.694(5)
_cell_angle_beta                 69.783(5)
_cell_angle_gamma                73.998(5)
_cell_volume                     2272.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    5324
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.8

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC12/Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12773
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.2259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7861
_reflns_number_gt                4045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1319
_refine_ls_wR_factor_ref         0.3495
_refine_ls_wR_factor_gt          0.3180
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7501(9) 0.8315(8) 0.5835(8) 0.061(3) Uani 1 1 d . . .
C2 C 0.8539(9) 0.7817(8) 0.5374(8) 0.063(3) Uani 1 1 d . A .
C3 C 0.9038(9) 0.6760(8) 0.5780(8) 0.066(3) Uani 1 1 d . . .
C4 C 0.8441(9) 0.6267(8) 0.6730(8) 0.064(3) Uani 1 1 d . A .
C5 C 0.7412(8) 0.6761(7) 0.7254(8) 0.055(3) Uani 1 1 d . . .
C6 C 0.6926(8) 0.7813(7) 0.6812(8) 0.055(3) Uani 1 1 d . A .
C7 C 0.9040(6) 0.5221(4) 0.7212(5) 0.061(3) Uani 1 1 d G . .
C8 C 0.8676(6) 0.4374(5) 0.7228(5) 0.061(3) Uani 1 1 d G A .
H8 H 0.8110 0.4464 0.6894 0.073 Uiso 1 1 calc R . .
C9 C 0.9158(6) 0.3394(4) 0.7742(6) 0.058(3) Uani 1 1 d G A .
H9 H 0.8915 0.2827 0.7753 0.070 Uiso 1 1 calc R . .
C10 C 1.0004(7) 0.3260(4) 0.8240(5) 0.068(3) Uani 1 1 d G A .
C11 C 1.0368(6) 0.4106(5) 0.8224(6) 0.070(3) Uani 1 1 d G A .
H11 H 1.0933 0.4016 0.8558 0.084 Uiso 1 1 calc R . .
C12 C 0.9886(7) 0.5087(4) 0.7710(6) 0.063(3) Uani 1 1 d G A .
H12 H 1.0129 0.5653 0.7699 0.076 Uiso 1 1 calc R . .
C13 C 1.0428(10) 0.2231(9) 0.8849(10) 0.067(3) Uani 1 1 d . . .
C14 C 0.5898(4) 0.8358(5) 0.7362(4) 0.053(3) Uani 1 1 d G . .
C15 C 0.6167(3) 0.8811(5) 0.7869(5) 0.054(3) Uani 1 1 d G A .
H15 H 0.7000 0.8804 0.7828 0.065 Uiso 1 1 calc R . .
C16 C 0.5191(4) 0.9276(5) 0.8436(4) 0.045(2) Uani 1 1 d G A .
H16 H 0.5371 0.9579 0.8775 0.054 Uiso 1 1 calc R . .
C17 C 0.3946(4) 0.9287(5) 0.8497(4) 0.043(2) Uani 1 1 d G A .
C18 C 0.3676(3) 0.8834(5) 0.7990(4) 0.047(2) Uani 1 1 d G A .
H18 H 0.2843 0.8842 0.8031 0.056 Uiso 1 1 calc R . .
C19 C 0.4652(5) 0.8370(5) 0.7422(4) 0.055(3) Uani 1 1 d G A .
H19 H 0.4472 0.8066 0.7083 0.066 Uiso 1 1 calc R . .
C20 C 0.2908(7) 0.9769(7) 0.9126(7) 0.043(2) Uani 1 1 d . . .
C21 C 0.9169(6) 0.8419(5) 0.4378(4) 0.063(3) Uani 1 1 d G . .
C22 C 0.8724(5) 0.8547(5) 0.3635(5) 0.060(3) Uani 1 1 d G A .
H22 H 0.8030 0.8255 0.3748 0.072 Uiso 1 1 calc R . .
C23 C 0.9316(6) 0.9112(5) 0.2722(4) 0.055(3) Uani 1 1 d G A .
H23 H 0.9018 0.9198 0.2224 0.066 Uiso 1 1 calc R . .
C24 C 1.0353(6) 0.9549(5) 0.2553(4) 0.058(3) Uani 1 1 d G A .
C25 C 1.0798(5) 0.9421(5) 0.3297(5) 0.073(4) Uani 1 1 d G A .
H25 H 1.1492 0.9713 0.3184 0.088 Uiso 1 1 calc R . .
C26 C 1.0206(6) 0.8856(6) 0.4209(4) 0.077(4) Uani 1 1 d G A .
H26 H 1.0504 0.8770 0.4707 0.092 Uiso 1 1 calc R . .
C27 C 1.0999(9) 1.0140(8) 0.1628(7) 0.050(2) Uani 1 1 d . . .
C30 C 0.717(11) 0.947(9) 0.542(10) 0.06(2) Uani 0.502(18) 1 d P A 1
H30A H 0.6958 0.9756 0.5907 0.075 Uiso 0.502(18) 1 calc PR A 1
H30B H 0.7901 0.9744 0.4939 0.075 Uiso 0.502(18) 1 calc PR A 1
C31 C 0.608(2) 0.9755(18) 0.5001(17) 0.066(7) Uani 0.502(18) 1 d P A 1
H31A H 0.6290 1.0247 0.4377 0.098 Uiso 0.502(18) 1 calc PR A 1
H31B H 0.5353 1.0046 0.5381 0.098 Uiso 0.502(18) 1 calc PR A 1
H31C H 0.5913 0.9156 0.4977 0.098 Uiso 0.502(18) 1 calc PR A 1
C30A C 0.697(11) 0.943(9) 0.542(10) 0.06(2) Uani 0.498(18) 1 d P A 2
H30C H 0.6963 0.9593 0.4779 0.074 Uiso 0.498(18) 1 calc PR A 2
H30D H 0.6110 0.9572 0.5783 0.074 Uiso 0.498(18) 1 calc PR A 2
C31A C 0.779(2) 1.0058(19) 0.5451(17) 0.062(7) Uani 0.498(18) 1 d P A 2
H31D H 0.7668 1.0743 0.5014 0.093 Uiso 0.498(18) 1 calc PR A 2
H31E H 0.8661 0.9758 0.5284 0.093 Uiso 0.498(18) 1 calc PR A 2
H31F H 0.7576 1.0074 0.6074 0.093 Uiso 0.498(18) 1 calc PR A 2
C32 C 0.688(13) 0.615(10) 0.827(11) 0.06(3) Uani 0.502(18) 1 d P A 1
H32A H 0.5982 0.6389 0.8449 0.076 Uiso 0.502(18) 1 calc PR A 1
H32B H 0.6989 0.5437 0.8336 0.076 Uiso 0.502(18) 1 calc PR A 1
C33 C 0.748(2) 0.6215(17) 0.8926(19) 0.073(8) Uani 0.502(18) 1 d P A 1
H33A H 0.8307 0.5822 0.8864 0.109 Uiso 0.502(18) 1 calc PR A 1
H33B H 0.6975 0.5949 0.9560 0.109 Uiso 0.502(18) 1 calc PR A 1
H33C H 0.7531 0.6917 0.8776 0.109 Uiso 0.502(18) 1 calc PR A 1
C32A C 0.674(13) 0.625(10) 0.827(11) 0.06(3) Uani 0.498(18) 1 d P A 2
H32C H 0.7338 0.5772 0.8605 0.075 Uiso 0.498(18) 1 calc PR A 2
H32D H 0.6319 0.6759 0.8560 0.075 Uiso 0.498(18) 1 calc PR A 2
C33A C 0.5779(19) 0.5688(16) 0.8309(17) 0.072(9) Uani 0.498(18) 1 d P A 2
H33D H 0.6166 0.5277 0.7919 0.108 Uiso 0.498(18) 1 calc PR A 2
H33E H 0.5092 0.6173 0.8090 0.108 Uiso 0.498(18) 1 calc PR A 2
H33F H 0.5468 0.5255 0.8946 0.108 Uiso 0.498(18) 1 calc PR A 2
C34 C 1.4604(13) 0.1767(11) 0.9270(12) 0.097(5) Uani 1 1 d . . .
H34 H 1.4747 0.1259 0.9022 0.116 Uiso 1 1 calc R . .
C35 C 1.6796(12) 0.1943(12) 0.8529(13) 0.115(6) Uani 1 1 d . . .
H35A H 1.7416 0.1656 0.8881 0.172 Uiso 1 1 calc R . .
H35B H 1.7075 0.2515 0.7982 0.172 Uiso 1 1 calc R . .
H35C H 1.6683 0.1434 0.8341 0.172 Uiso 1 1 calc R . .
C36 C 1.5410(18) 0.3093(15) 0.9403(14) 0.132(7) Uani 1 1 d . . .
H36A H 1.5475 0.3718 0.8870 0.198 Uiso 1 1 calc R . .
H36B H 1.6024 0.2992 0.9725 0.198 Uiso 1 1 calc R . .
H36C H 1.4580 0.3131 0.9822 0.198 Uiso 1 1 calc R . .
N2 N 1.5629(11) 0.2278(11) 0.9100(11) 0.116(5) Uani 1 1 d . . .
O1 O 0.9851(6) 0.1525(5) 0.9115(6) 0.0564(19) Uani 1 1 d . A .
O2 O 1.1400(8) 0.2183(6) 0.9095(7) 0.085(3) Uani 1 1 d . A .
O3 O 0.3225(5) 1.0212(5) 0.9528(5) 0.0469(17) Uani 1 1 d . . .
O4 O 0.1854(5) 0.9678(5) 0.9236(5) 0.0464(16) Uani 1 1 d . . .
O5 O 1.0633(5) 1.0339(5) 0.0927(5) 0.0467(16) Uani 1 1 d . . .
O6 O 1.1918(6) 1.0542(6) 0.1472(5) 0.064(2) Uani 1 1 d . . .
O8 O 1.3563(7) 0.1996(6) 0.9732(6) 0.068(2) Uani 1 1 d . A .
Zn1 Zn 1.0000 0.0000 1.0000 0.0322(4) Uani 1 2 d S . .
Zn2 Zn 1.21678(8) 0.12503(7) 1.00615(7) 0.0391(4) Uani 1 1 d . . .
C28 C 0.980(3) 0.605(2) 0.524(2) 0.063(8) Uani 0.502(18) 1 d P A 1
H28A H 0.9481 0.5403 0.5555 0.076 Uiso 0.502(18) 1 calc PR A 1
H28B H 0.9677 0.6348 0.4617 0.076 Uiso 0.502(18) 1 calc PR A 1
C29 C 1.117(2) 0.5866(19) 0.5177(18) 0.067(8) Uani 0.502(18) 1 d P A 1
H29A H 1.1283 0.5652 0.5792 0.101 Uiso 0.502(18) 1 calc PR A 1
H29B H 1.1513 0.6486 0.4782 0.101 Uiso 0.502(18) 1 calc PR A 1
H29C H 1.1590 0.5341 0.4911 0.101 Uiso 0.502(18) 1 calc PR A 1
C28A C 1.031(3) 0.634(2) 0.530(2) 0.063(8) Uani 0.498(18) 1 d P A 2
H28C H 1.0362 0.5599 0.5535 0.075 Uiso 0.498(18) 1 calc PR A 2
H28D H 1.0354 0.6576 0.4639 0.075 Uiso 0.498(18) 1 calc PR A 2
C29A C 1.1480(18) 0.6547(19) 0.5364(18) 0.065(8) Uani 0.498(18) 1 d P A 2
H29D H 1.1425 0.7270 0.5202 0.098 Uiso 0.498(18) 1 calc PR A 2
H29E H 1.2201 0.6311 0.4937 0.098 Uiso 0.498(18) 1 calc PR A 2
H29F H 1.1564 0.6196 0.5994 0.098 Uiso 0.498(18) 1 calc PR A 2
O7 O 1.0804(9) 0.2528(7) 1.0549(8) 0.100(3) Uani 1 1 d . A .
C37 C 0.9760(14) 0.2528(11) 1.0491(12) 0.096(5) Uani 1 1 d . . .
H37 H 0.9573 0.2016 1.0374 0.115 Uiso 1 1 calc R A .
N1 N 0.8849(12) 0.3410(10) 1.0625(10) 0.092(4) Uani 1 1 d . A .
C38 C 0.7642(18) 0.3476(15) 1.0573(16) 0.141(8) Uani 1 1 d . . .
H38A H 0.7461 0.4078 1.0058 0.212 Uiso 1 1 calc R A .
H38B H 0.7043 0.3514 1.1148 0.212 Uiso 1 1 calc R . .
H38C H 0.7588 0.2881 1.0476 0.212 Uiso 1 1 calc R . .
C39 C 0.938(2) 0.4032(18) 1.0786(18) 0.163(9) Uani 1 1 d . . .
H39A H 0.8807 0.4653 1.0788 0.245 Uiso 1 1 calc R A .
H39B H 1.0147 0.4191 1.0299 0.245 Uiso 1 1 calc R . .
H39C H 0.9575 0.3689 1.1383 0.245 Uiso 1 1 calc R . .


_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
C1 C2 1.359(14) . ?
C1 C6 1.436(14) . ?
C1 C30A 1.51(12) . ?
C1 C30 1.51(12) . ?
C2 C3 1.435(14) . ?
C2 C21 1.507(11) . ?
C3 C4 1.407(15) . ?
C3 C28A 1.49(3) . ?
C3 C28 1.51(3) . ?
C4 C5 1.402(14) . ?
C4 C7 1.485(11) . ?
C5 C6 1.436(13) . ?
C5 C32 1.51(15) . ?
C5 C32A 1.51(15) . ?
C6 C14 1.465(10) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 C13 1.469(12) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.218(13) . ?
C13 O2 1.281(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.493(10) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O4 1.192(10) . ?
C20 O3 1.268(11) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 C27 1.434(11) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O5 1.240(12) . ?
C27 O6 1.242(11) . ?
C27 Zn2 2.509(10) 1_564 ?
C30 C31 1.50(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30A C31A 1.51(11) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32 C33 1.49(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32A C33A 1.50(10) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34 O8 1.209(16) . ?
C34 N2 1.445(19) . ?
C34 H34 0.9300 . ?
C35 N2 1.426(19) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N2 1.39(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1 Zn1 2.081(7) . ?
O2 Zn2 1.899(9) . ?
O3 Zn2 1.955(6) 1_465 ?
O4 Zn1 2.090(6) 1_465 ?
O5 Zn1 2.140(7) 1_564 ?
O5 Zn2 2.203(6) 1_564 ?
O6 Zn2 2.033(8) 1_564 ?
O8 Zn2 1.973(7) . ?
Zn1 O1 2.081(7) 2_757 ?
Zn1 O4 2.090(6) 1_645 ?
Zn1 O4 2.090(6) 2_667 ?
Zn1 O5 2.140(7) 2_766 ?
Zn1 O5 2.140(7) 1_546 ?
Zn2 O3 1.955(6) 1_645 ?
Zn2 O6 2.033(8) 1_546 ?
Zn2 O5 2.203(6) 1_546 ?
Zn2 O7 2.293(10) . ?
Zn2 C27 2.509(10) 1_546 ?
C28 C29 1.49(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28A C29A 1.49(4) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
O7 C37 1.231(16) . ?
C37 N1 1.452(18) . ?
C37 H37 0.9300 . ?
N1 C39 1.37(3) . ?
N1 C38 1.39(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C2 C1 C6 119.8(9) . . ?
C2 C1 C30A 124(6) . . ?
C6 C1 C30A 116(6) . . ?
C2 C1 C30 120(5) . . ?
C6 C1 C30 118(6) . . ?
C30A C1 C30 10(8) . . ?
C1 C2 C3 123.6(10) . . ?
C1 C2 C21 117.2(9) . . ?
C3 C2 C21 119.2(8) . . ?
C4 C3 C2 115.8(9) . . ?
C4 C3 C28A 122.4(14) . . ?
C2 C3 C28A 119.5(14) . . ?
C4 C3 C28 115.0(14) . . ?
C2 C3 C28 125.8(15) . . ?
C28A C3 C28 33.2(12) . . ?
C5 C4 C3 122.9(10) . . ?
C5 C4 C7 119.4(10) . . ?
C3 C4 C7 117.3(8) . . ?
C4 C5 C6 119.3(10) . . ?
C4 C5 C32 117(6) . . ?
C6 C5 C32 123(6) . . ?
C4 C5 C32A 124(6) . . ?
C6 C5 C32A 116(6) . . ?
C32 C5 C32A 7(10) . . ?
C5 C6 C1 118.3(9) . . ?
C5 C6 C14 120.1(9) . . ?
C1 C6 C14 121.6(8) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C4 119.8(7) . . ?
C12 C7 C4 120.0(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 119.7(7) . . ?
C9 C10 C13 120.1(7) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O1 C13 O2 125.2(11) . . ?
O1 C13 C10 121.5(10) . . ?
O2 C13 C10 113.2(10) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C6 119.8(6) . . ?
C19 C14 C6 120.1(6) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 120.6(5) . . ?
C16 C17 C20 119.3(5) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O4 C20 O3 125.1(9) . . ?
O4 C20 C17 117.8(9) . . ?
O3 C20 C17 117.0(7) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C2 121.0(7) . . ?
C26 C21 C2 119.0(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C27 117.6(6) . . ?
C23 C24 C27 122.4(6) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O5 C27 O6 114.9(9) . . ?
O5 C27 C24 122.2(8) . . ?
O6 C27 C24 122.8(9) . . ?
O5 C27 Zn2 61.4(5) . 1_564 ?
O6 C27 Zn2 53.5(5) . 1_564 ?
C24 C27 Zn2 175.8(8) . 1_564 ?
C31 C30 C1 111(7) . . ?
C31 C30 H30A 109.5 . . ?
C1 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C1 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31A C30A C1 108(7) . . ?
C31A C30A H30C 110.2 . . ?
C1 C30A H30C 110.2 . . ?
C31A C30A H30D 110.2 . . ?
C1 C30A H30D 110.2 . . ?
H30C C30A H30D 108.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33 C32 C5 114(7) . . ?
C33 C32 H32A 108.8 . . ?
C5 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C5 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33A C32A C5 109(9) . . ?
C33A C32A H32C 109.8 . . ?
C5 C32A H32C 109.8 . . ?
C33A C32A H32D 109.8 . . ?
C5 C32A H32D 109.8 . . ?
H32C C32A H32D 108.2 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O8 C34 N2 120.5(16) . . ?
O8 C34 H34 119.8 . . ?
N2 C34 H34 119.8 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 N2 C35 124.9(15) . . ?
C36 N2 C34 120.4(14) . . ?
C35 N2 C34 114.3(16) . . ?
C13 O1 Zn1 136.1(7) . . ?
C13 O2 Zn2 134.9(8) . . ?
C20 O3 Zn2 127.2(5) . 1_465 ?
C20 O4 Zn1 141.9(7) . 1_465 ?
C27 O5 Zn1 155.7(7) . 1_564 ?
C27 O5 Zn2 89.0(5) . 1_564 ?
Zn1 O5 Zn2 107.4(3) 1_564 1_564 ?
C27 O6 Zn2 97.1(6) . 1_564 ?
C34 O8 Zn2 121.8(10) . . ?
O1 Zn1 O1 180.0(3) . 2_757 ?
O1 Zn1 O4 91.8(3) . 1_645 ?
O1 Zn1 O4 88.2(3) 2_757 1_645 ?
O1 Zn1 O4 88.2(3) . 2_667 ?
O1 Zn1 O4 91.8(3) 2_757 2_667 ?
O4 Zn1 O4 180.000(1) 1_645 2_667 ?
O1 Zn1 O5 88.2(3) . 2_766 ?
O1 Zn1 O5 91.8(3) 2_757 2_766 ?
O4 Zn1 O5 88.7(2) 1_645 2_766 ?
O4 Zn1 O5 91.3(2) 2_667 2_766 ?
O1 Zn1 O5 91.8(3) . 1_546 ?
O1 Zn1 O5 88.2(3) 2_757 1_546 ?
O4 Zn1 O5 91.3(2) 1_645 1_546 ?
O4 Zn1 O5 88.7(2) 2_667 1_546 ?
O5 Zn1 O5 180.000(1) 2_766 1_546 ?
O2 Zn2 O3 103.0(4) . 1_645 ?
O2 Zn2 O8 97.1(3) . . ?
O3 Zn2 O8 94.4(3) 1_645 . ?
O2 Zn2 O6 145.4(3) . 1_546 ?
O3 Zn2 O6 104.6(3) 1_645 1_546 ?
O8 Zn2 O6 101.0(3) . 1_546 ?
O2 Zn2 O5 98.5(3) . 1_546 ?
O3 Zn2 O5 94.6(2) 1_645 1_546 ?
O8 Zn2 O5 159.7(3) . 1_546 ?
O6 Zn2 O5 59.0(3) 1_546 1_546 ?
O2 Zn2 O7 70.3(4) . . ?
O3 Zn2 O7 173.1(4) 1_645 . ?
O8 Zn2 O7 88.5(4) . . ?
O6 Zn2 O7 80.9(4) 1_546 . ?
O5 Zn2 O7 84.7(3) 1_546 . ?
O2 Zn2 C27 124.2(3) . 1_546 ?
O3 Zn2 C27 100.6(3) 1_645 1_546 ?
O8 Zn2 C27 130.4(4) . 1_546 ?
O6 Zn2 C27 29.4(3) 1_546 1_546 ?
O5 Zn2 C27 29.6(3) 1_546 1_546 ?
O7 Zn2 C27 82.1(3) . 1_546 ?
C29 C28 C3 113(3) . . ?
C29 C28 H28A 109.1 . . ?
C3 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C3 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29A C28A C3 121(3) . . ?
C29A C28A H28C 107.1 . . ?
C3 C28A H28C 107.1 . . ?
C29A C28A H28D 107.1 . . ?
C3 C28A H28D 107.1 . . ?
H28C C28A H28D 106.8 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C37 O7 Zn2 107.2(11) . . ?
O7 C37 N1 113.0(15) . . ?
O7 C37 H37 123.5 . . ?
N1 C37 H37 123.5 . . ?
C39 N1 C38 132.2(17) . . ?
C39 N1 C37 110.7(15) . . ?
C38 N1 C37 117.1(15) . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.157
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.500 0.500 0.500 658 75 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_chemical_properties_physical    ', Moisture-sensitive'
_exptl_crystal_preparation       ', Porous Material'
