# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_zn_sqr
_database_code_depnum_ccdc_archive 'CCDC 1024263'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N2 O8 Zn2'
_chemical_formula_sum            'C40 H24 N2 O8 Zn2'
_chemical_formula_weight         791.35

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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.678(7)
_cell_length_b                   22.527(5)
_cell_length_c                   19.532(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.92(3)
_cell_angle_gamma                90.00
_cell_volume                     12296(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    14864
_cell_measurement_theta_min      1.4574
_cell_measurement_theta_max      31.0247

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(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 Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39203
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10771
_reflns_number_gt                8500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'

_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.
;

_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)+(0.1501P)²+10.8899P] 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         10771
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.694559(12) 0.736185(13) 0.58337(2) 0.01844(16) Uani 1 1 d . . .
Zn2 Zn 0.591776(12) 0.764192(13) 0.48282(2) 0.01889(16) Uani 1 1 d . . .
N1 N 0.76718(10) 0.73065(10) 0.65821(17) 0.0228(6) Uani 1 1 d . . .
O1 O 0.67776(8) 0.68080(11) 0.64466(15) 0.0374(6) Uani 1 1 d . . .
O2 O 0.60063(9) 0.70525(12) 0.56817(16) 0.0408(6) Uani 1 1 d . . .
O3 O 0.67199(8) 0.32873(11) 0.99521(14) 0.0367(6) Uani 1 1 d . . .
O4 O 0.59419(9) 0.30673(11) 0.91962(16) 0.0412(6) Uani 1 1 d . . .
O5 O 0.68528(9) 0.80762(12) 0.63738(17) 0.0417(6) Uani 1 1 d . . .
O6 O 0.60765(9) 0.83151(11) 0.56269(15) 0.0413(6) Uani 1 1 d . . .
O7 O 0.69112(8) 1.20507(11) 1.00134(14) 0.0360(6) Uani 1 1 d . . .
O8 O 0.61318(8) 1.18367(11) 0.92399(15) 0.0363(6) Uani 1 1 d . . .
C1 C 0.66158(12) 0.59314(18) 0.7269(2) 0.0404(9) Uani 1 1 d . . .
H1 H 0.6932 0.6005 0.7452 0.049 Uiso 1 1 calc R . .
C2 C 0.62466(12) 0.62786(16) 0.6646(2) 0.0361(8) Uani 1 1 d . . .
C3 C 0.57784(14) 0.6177(2) 0.6401(3) 0.0589(13) Uani 1 1 d . . .
H3 H 0.5536 0.6421 0.6003 0.071 Uiso 1 1 calc R . .
C4 C 0.56625(14) 0.5719(2) 0.6736(3) 0.0626(14) Uani 1 1 d . . .
H4 H 0.5347 0.5651 0.6562 0.075 Uiso 1 1 calc R . .
C5 C 0.56435(13) 0.4569(2) 0.7739(3) 0.0509(11) Uani 1 1 d . . .
H5 H 0.5331 0.4698 0.7369 0.061 Uiso 1 1 calc R . .
C6 C 0.57354(13) 0.40827(17) 0.8248(2) 0.0416(9) Uani 1 1 d . . .
H6 H 0.5482 0.3880 0.8205 0.050 Uiso 1 1 calc R . .
C7 C 0.62060(12) 0.38962(14) 0.8823(2) 0.0287(7) Uani 1 1 d . . .
C8 C 0.65878(12) 0.41912(16) 0.8882(2) 0.0331(8) Uani 1 1 d . . .
H8 H 0.6901 0.4070 0.9263 0.040 Uiso 1 1 calc R . .
C9 C 0.68438(14) 0.5039(2) 0.8294(3) 0.0524(12) Uani 1 1 d . . .
H9A H 0.7019 0.4800 0.8135 0.063 Uiso 1 1 calc R . .
H9B H 0.7068 0.5244 0.8807 0.063 Uiso 1 1 calc R . .
C10 C 0.65050(13) 0.54750(17) 0.7611(2) 0.0396(9) Uani 1 1 d . . .
C11 C 0.60344(12) 0.53637(19) 0.7342(2) 0.0408(9) Uani 1 1 d . . .
C12 C 0.60192(12) 0.48595(16) 0.7788(2) 0.0377(8) Uani 1 1 d . . .
C13 C 0.64915(12) 0.46701(16) 0.8361(2) 0.0362(8) Uani 1 1 d . . .
C14 C 0.63546(12) 0.67529(15) 0.62335(19) 0.0304(7) Uani 1 1 d . . .
C15 C 0.62971(11) 0.33809(14) 0.93699(19) 0.0254(7) Uani 1 1 d . . .
C16 C 0.62418(13) 0.92304(16) 0.6711(2) 0.0375(8) Uani 1 1 d . . .
H16 H 0.5926 0.9110 0.6347 0.045 Uiso 1 1 calc R . .
C17 C 0.66098(13) 0.89294(17) 0.6746(2) 0.0401(9) Uani 1 1 d . . .
C18 C 0.70853(14) 0.9115(2) 0.7292(3) 0.0600(13) Uani 1 1 d . . .
H18 H 0.7330 0.8912 0.7306 0.072 Uiso 1 1 calc R . .
C19 C 0.71945(14) 0.9595(2) 0.7811(3) 0.0626(14) Uani 1 1 d . . .
H19 H 0.7510 0.9716 0.8174 0.075 Uiso 1 1 calc R . .
C20 C 0.72140(13) 1.07285(17) 0.8890(2) 0.0416(9) Uani 1 1 d . . .
H20 H 0.7526 1.0650 0.9054 0.050 Uiso 1 1 calc R . .
C21 C 0.71163(12) 1.11748(16) 0.9256(2) 0.0370(8) Uani 1 1 d . . .
H21 H 0.7366 1.1403 0.9669 0.044 Uiso 1 1 calc R . .
C22 C 0.66478(11) 1.12901(14) 0.90161(19) 0.0295(7) Uani 1 1 d . . .
C23 C 0.62643(12) 1.09716(16) 0.8373(2) 0.0337(8) Uani 1 1 d . . .
H23 H 0.5951 1.1060 0.8195 0.040 Uiso 1 1 calc R . .
C24 C 0.60157(13) 1.01061(18) 0.7308(2) 0.0413(9) Uani 1 1 d . . .
H24A H 0.5828 0.9878 0.7452 0.050 Uiso 1 1 calc R . .
H24B H 0.5802 1.0325 0.6804 0.050 Uiso 1 1 calc R . .
C25 C 0.63481(12) 0.97122(16) 0.7223(2) 0.0376(8) Uani 1 1 d . . .
C26 C 0.68260(13) 0.98907(17) 0.7779(2) 0.0435(9) Uani 1 1 d . . .
C27 C 0.68327(12) 1.03972(17) 0.8266(2) 0.0374(8) Uani 1 1 d . . .
C28 C 0.63628(12) 1.05197(16) 0.8007(2) 0.0363(8) Uani 1 1 d . . .
C29 C 0.65068(13) 0.83966(15) 0.6211(2) 0.0355(8) Uani 1 1 d . . .
C30 C 0.65558(11) 1.17615(14) 0.94542(19) 0.0274(7) Uani 1 1 d . . .
C31 C 0.79383(13) 0.76426(14) 0.6430(2) 0.0351(8) Uani 1 1 d . . .
H31 H 0.7786 0.7893 0.5974 0.042 Uiso 1 1 calc R . .
C32 C 0.84298(13) 0.76350(15) 0.6919(2) 0.0359(9) Uani 1 1 d . . .
H32 H 0.8604 0.7876 0.6791 0.043 Uiso 1 1 calc R . .
C33 C 0.86627(11) 0.72700(15) 0.7597(2) 0.0273(7) Uani 1 1 d . A .
C34 C 0.83838(11) 0.69117(16) 0.7755(2) 0.0355(8) Uani 1 1 d . . .
H34 H 0.8528 0.6653 0.8202 0.043 Uiso 1 1 calc R . .
C35 C 0.78937(12) 0.69458(16) 0.7241(2) 0.0344(8) Uani 1 1 d . . .
H35 H 0.7710 0.6711 0.7353 0.041 Uiso 1 1 calc R . .
C36 C 0.91991(11) 0.72523(15) 0.8128(2) 0.0280(7) Uani 1 1 d . . .
C37A C 0.9462(2) 0.7363(5) 0.7803(4) 0.056(3) Uani 0.619(11) 1 d P A 1
H37A H 0.9310 0.7414 0.7238 0.067 Uiso 0.619(11) 1 calc PR A 1
C38A C 0.9950(2) 0.7397(5) 0.8321(5) 0.065(4) Uani 0.619(11) 1 d P A 1
H38A H 1.0120 0.7514 0.8097 0.078 Uiso 0.619(11) 1 calc PR A 1
C39A C 0.9944(3) 0.7089(5) 0.9413(6) 0.051(2) Uani 0.619(11) 1 d P A 1
H39A H 1.0111 0.6971 0.9963 0.061 Uiso 0.619(11) 1 calc PR A 1
C40A C 0.9451(3) 0.7061(5) 0.8952(6) 0.056(3) Uani 0.619(11) 1 d P A 1
H40A H 0.9290 0.6920 0.9181 0.067 Uiso 0.619(11) 1 calc PR A 1
C38B C 0.9938(3) 0.7759(5) 0.8661(7) 0.036(3) Uani 0.381(11) 1 d P A 2
H38B H 1.0105 0.8103 0.8711 0.044 Uiso 0.381(11) 1 calc PR A 2
C37B C 0.9451(4) 0.7766(6) 0.8137(9) 0.051(4) Uani 0.381(11) 1 d P A 2
H37B H 0.9290 0.8092 0.7801 0.061 Uiso 0.381(11) 1 calc PR A 2
C39B C 0.9958(4) 0.6839(6) 0.9125(9) 0.038(3) Uani 0.381(11) 1 d P A 2
H39B H 1.0122 0.6515 0.9462 0.046 Uiso 0.381(11) 1 calc PR A 2
C40B C 0.9458(4) 0.6834(6) 0.8642(9) 0.040(3) Uani 0.381(11) 1 d P A 2
H40B H 0.9302 0.6513 0.8692 0.048 Uiso 0.381(11) 1 calc PR A 2
N2 N 1.01929(10) 0.72763(11) 0.91136(17) 0.0246(6) 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 O1 2.016(2) . ?
Zn1 O7 2.031(2) 6_575 ?
Zn1 N1 2.036(3) . ?
Zn1 O5 2.042(2) . ?
Zn1 O3 2.054(2) 6_565 ?
Zn2 O2 2.019(2) . ?
Zn2 O6 2.022(2) . ?
Zn2 O8 2.035(2) 6_575 ?
Zn2 N2 2.034(3) 8_465 ?
Zn2 O4 2.048(2) 6_565 ?
N1 C31 1.329(4) . ?
N1 C35 1.342(4) . ?
O1 C14 1.247(4) . ?
O2 C14 1.258(4) . ?
O3 C15 1.248(4) . ?
O3 Zn1 2.054(2) 6_566 ?
O4 C15 1.262(4) . ?
O4 Zn2 2.048(2) 6_566 ?
O5 C29 1.251(4) . ?
O6 C29 1.261(4) . ?
O7 C30 1.261(4) . ?
O7 Zn1 2.031(2) 6_576 ?
O8 C30 1.256(4) . ?
O8 Zn2 2.035(2) 6_576 ?
C1 C10 1.386(5) . ?
C1 C2 1.396(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 C14 1.500(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C11 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C12 1.379(5) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(5) . ?
C7 C15 1.489(4) . ?
C8 C13 1.392(5) . ?
C8 H8 0.9300 . ?
C9 C13 1.513(5) . ?
C9 C10 1.531(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(5) . ?
C11 C12 1.449(5) . ?
C12 C13 1.406(5) . ?
C16 C17 1.381(5) . ?
C16 C25 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(5) . ?
C17 C29 1.499(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C26 1.379(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 C27 1.394(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 C30 1.500(4) . ?
C23 C28 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.509(5) . ?
C24 C28 1.522(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.407(5) . ?
C26 C27 1.478(5) . ?
C27 C28 1.394(5) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(5) . ?
C33 C36 1.500(5) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37A 1.369(8) . ?
C36 C40B 1.294(13) . ?
C36 C40A 1.404(9) . ?
C36 C37B 1.430(12) . ?
C37A C38A 1.369(9) . ?
C37A H37A 0.9300 . ?
C38A N2 1.315(7) . ?
C38A H38A 0.9300 . ?
C39A N2 1.332(8) . ?
C39A C40A 1.378(11) . ?
C39A H39A 0.9300 . ?
C40A H40A 0.9300 . ?
C38B N2 1.361(10) . ?
C38B C37B 1.365(14) . ?
C38B H38B 0.9300 . ?
C37B H37B 0.9300 . ?
C39B N2 1.272(11) . ?
C39B C40B 1.398(17) . ?
C39B H39B 0.9300 . ?
C40B H40B 0.9300 . ?
N2 Zn2 2.034(3) 8_566 ?

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 O7 163.78(10) . 6_575 ?
O1 Zn1 N1 99.13(10) . . ?
O7 Zn1 N1 97.07(10) 6_575 . ?
O1 Zn1 O5 90.36(11) . . ?
O7 Zn1 O5 86.35(12) 6_575 . ?
N1 Zn1 O5 98.41(10) . . ?
O1 Zn1 O3 87.83(11) . 6_565 ?
O7 Zn1 O3 88.34(11) 6_575 6_565 ?
N1 Zn1 O3 107.01(10) . 6_565 ?
O5 Zn1 O3 154.48(10) . 6_565 ?
O2 Zn2 O6 90.14(12) . . ?
O2 Zn2 O8 155.49(10) . 6_575 ?
O6 Zn2 O8 88.76(11) . 6_575 ?
O2 Zn2 N2 101.17(11) . 8_465 ?
O6 Zn2 N2 99.25(11) . 8_465 ?
O8 Zn2 N2 103.17(10) 6_575 8_465 ?
O2 Zn2 O4 86.98(12) . 6_565 ?
O6 Zn2 O4 165.40(10) . 6_565 ?
O8 Zn2 O4 87.95(11) 6_575 6_565 ?
N2 Zn2 O4 95.35(11) 8_465 6_565 ?
C31 N1 C35 118.4(3) . . ?
C31 N1 Zn1 119.7(2) . . ?
C35 N1 Zn1 121.9(2) . . ?
C14 O1 Zn1 120.7(2) . . ?
C14 O2 Zn2 134.3(2) . . ?
C15 O3 Zn1 125.8(2) . 6_566 ?
C15 O4 Zn2 128.7(2) . 6_566 ?
C29 O5 Zn1 135.4(2) . . ?
C29 O6 Zn2 118.8(2) . . ?
C30 O7 Zn1 128.9(2) . 6_576 ?
C30 O8 Zn2 125.8(2) . 6_576 ?
C10 C1 C2 119.2(3) . . ?
C10 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C14 120.1(3) . . ?
C1 C2 C14 120.1(3) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C11 118.0(4) . . ?
C3 C4 H4 121.0 . . ?
C11 C4 H4 121.0 . . ?
C12 C5 C6 119.6(3) . . ?
C12 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C15 120.1(3) . . ?
C6 C7 C15 119.8(3) . . ?
C7 C8 C13 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C13 C8 H8 120.6 . . ?
C13 C9 C10 100.9(3) . . ?
C13 C9 H9A 111.6 . . ?
C10 C9 H9A 111.6 . . ?
C13 C9 H9B 111.6 . . ?
C10 C9 H9B 111.6 . . ?
H9A C9 H9B 109.4 . . ?
C1 C10 C11 120.7(3) . . ?
C1 C10 C9 128.7(3) . . ?
C11 C10 C9 110.6(3) . . ?
C10 C11 C4 120.7(4) . . ?
C10 C11 C12 109.3(3) . . ?
C4 C11 C12 130.0(3) . . ?
C5 C12 C13 119.9(3) . . ?
C5 C12 C11 131.9(3) . . ?
C13 C12 C11 108.2(3) . . ?
C8 C13 C12 121.0(3) . . ?
C8 C13 C9 128.0(3) . . ?
C12 C13 C9 111.0(3) . . ?
O1 C14 O2 125.3(3) . . ?
O1 C14 C2 117.7(3) . . ?
O2 C14 C2 116.9(3) . . ?
O3 C15 O4 125.4(3) . . ?
O3 C15 C7 117.3(3) . . ?
O4 C15 C7 117.3(3) . . ?
C17 C16 C25 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C25 C16 H16 120.4 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 C29 120.4(3) . . ?
C18 C17 C29 119.4(3) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C26 C19 C18 118.7(4) . . ?
C26 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C27 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C27 C20 H20 120.8 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 C30 119.7(3) . . ?
C21 C22 C30 119.6(3) . . ?
C28 C23 C22 118.3(3) . . ?
C28 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C28 102.3(3) . . ?
C25 C24 H24A 111.3 . . ?
C28 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C28 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C16 C25 C26 120.4(3) . . ?
C16 C25 C24 129.3(3) . . ?
C26 C25 C24 110.3(3) . . ?
C19 C26 C25 120.7(3) . . ?
C19 C26 C27 130.8(3) . . ?
C25 C26 C27 108.5(3) . . ?
C28 C27 C20 121.1(3) . . ?
C28 C27 C26 108.2(3) . . ?
C20 C27 C26 130.7(3) . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 C24 128.8(3) . . ?
C27 C28 C24 110.7(3) . . ?
O5 C29 O6 125.7(3) . . ?
O5 C29 C17 117.6(3) . . ?
O6 C29 C17 116.7(3) . . ?
O8 C30 O7 124.9(3) . . ?
O8 C30 C22 117.6(3) . . ?
O7 C30 C22 117.5(3) . . ?
N1 C31 C32 122.7(3) . . ?
N1 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C36 120.2(3) . . ?
C34 C33 C36 122.0(3) . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N1 C35 C34 122.3(3) . . ?
N1 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37A C36 C40B 99.3(7) . . ?
C37A C36 C40A 117.0(5) . . ?
C40B C36 C40A 34.3(6) . . ?
C37A C36 C37B 47.6(6) . . ?
C40B C36 C37B 116.2(7) . . ?
C40A C36 C37B 105.0(7) . . ?
C37A C36 C33 121.0(4) . . ?
C40B C36 C33 125.8(6) . . ?
C40A C36 C33 121.7(4) . . ?
C37B C36 C33 117.7(5) . . ?
C36 C37A C38A 119.2(6) . . ?
C36 C37A H37A 120.4 . . ?
C38A C37A H37A 120.4 . . ?
N2 C38A C37A 124.1(6) . . ?
N2 C38A H38A 118.0 . . ?
C37A C38A H38A 118.0 . . ?
N2 C39A C40A 123.5(7) . . ?
N2 C39A H39A 118.3 . . ?
C40A C39A H39A 118.3 . . ?
C36 C40A C39A 118.2(7) . . ?
C36 C40A H40A 120.9 . . ?
C39A C40A H40A 120.9 . . ?
N2 C38B C37B 123.7(9) . . ?
N2 C38B H38B 118.2 . . ?
C37B C38B H38B 118.2 . . ?
C38B C37B C36 117.1(9) . . ?
C38B C37B H37B 121.4 . . ?
C36 C37B H37B 121.4 . . ?
N2 C39B C40B 121.4(9) . . ?
N2 C39B H39B 119.3 . . ?
C40B C39B H39B 119.3 . . ?
C36 C40B C39B 123.7(10) . . ?
C36 C40B H40B 118.2 . . ?
C39B C40B H40B 118.2 . . ?
C38B N2 C38A 46.9(5) . . ?
C38B N2 C39B 117.2(7) . . ?
C38A N2 C39B 101.3(7) . . ?
C38B N2 C39A 102.4(7) . . ?
C38A N2 C39A 116.9(5) . . ?
C39B N2 C39A 36.5(6) . . ?
C38B N2 Zn2 117.0(5) . 8_566 ?
C38A N2 Zn2 120.6(3) . 8_566 ?
C39B N2 Zn2 125.3(5) . 8_566 ?
C39A N2 Zn2 122.5(4) . 8_566 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.104
# 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 -0.004 -0.004 -0.004 6893 1243 ' '
_platon_squeeze_details          
;The unit cell contains 5 DMF and 2 H2O molecules which have been treated as 
 a diffuse contribution to the overall scattering without 
 specific atom positions by squeeze/platon.
;
####################################################################### 
# 
# 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_8_sqr
_database_code_depnum_ccdc_archive 'CCDC 1024264'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 N2 O10 Zn2'
_chemical_formula_sum            'C40 H20 N2 O10 Zn2'
_chemical_formula_weight         819.32

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.848(3)
_cell_length_b                   22.187(4)
_cell_length_c                   19.784(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                90.00
_cell_volume                     5932(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    19608
_cell_measurement_theta_min      1.5068
_cell_measurement_theta_max      31.1300

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(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 Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37600
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10355
_reflns_number_gt                9323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'

_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.
;

_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)+(0.0649P)²+15.7744P] 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     SHELXL
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10355
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.36870(2) 0.985661(14) 0.368691(17) 0.01156(13) Uani 1 1 d . . .
Zn2 Zn 0.15685(2) 1.015913(14) 0.339217(17) 0.01190(13) Uani 1 1 d . . .
N1 N 0.51280(19) 0.98777(11) 0.36392(14) 0.0156(5) Uani 1 1 d . . .
N2 N 1.0107(2) 1.01494(11) 0.33804(14) 0.0176(6) Uani 1 1 d . . .
O1 O 0.20903(16) 1.06026(11) 0.43033(12) 0.0226(5) Uani 1 1 d . . .
O2 O 0.37257(16) 1.04528(10) 0.44646(12) 0.0210(5) Uani 1 1 d . . .
O3 O 0.17696(17) 1.40833(10) 0.78702(12) 0.0238(5) Uani 1 1 d . . .
O4 O 0.33304(17) 1.44093(10) 0.80239(12) 0.0252(5) Uani 1 1 d . . .
O5 O 0.09478(19) 1.21236(15) 0.61480(17) 0.0464(8) Uani 1 1 d . . .
O6 O 0.18093(17) 0.93493(10) 0.39314(12) 0.0228(5) Uani 1 1 d . . .
O7 O 0.34267(17) 0.91780(10) 0.43265(11) 0.0212(5) Uani 1 1 d . . .
O8 O 0.15868(16) 0.53608(10) 0.75439(11) 0.0193(5) Uani 1 1 d . . .
O9 O 0.31590(16) 0.56867(10) 0.78684(11) 0.0202(5) Uani 1 1 d . . .
O10 O 0.4298(2) 0.73948(14) 0.62548(18) 0.0496(9) Uani 1 1 d . . .
C1 C 0.2350(2) 1.13879(15) 0.54272(17) 0.0204(7) Uani 1 1 d . . .
H1 H 0.1706 1.1258 0.5249 0.025 Uiso 1 1 calc R . .
C2 C 0.3148(2) 1.11436(14) 0.51893(16) 0.0175(6) Uani 1 1 d . . .
C3 C 0.4114(2) 1.13371(15) 0.54814(17) 0.0215(7) Uani 1 1 d . . .
H3 H 0.4643 1.1163 0.5334 0.026 Uiso 1 1 calc R . .
C4 C 0.4297(2) 1.17792(15) 0.59821(18) 0.0232(7) Uani 1 1 d . . .
H4 H 0.4941 1.1905 0.6168 0.028 Uiso 1 1 calc R . .
C5 C 0.4194(3) 1.29076(18) 0.7054(2) 0.0331(9) Uani 1 1 d . . .
H5 H 0.4858 1.2834 0.7064 0.040 Uiso 1 1 calc R . .
C6 C 0.3914(3) 1.33890(17) 0.7415(2) 0.0314(8) Uani 1 1 d . . .
H6 H 0.4400 1.3642 0.7664 0.038 Uiso 1 1 calc R . .
C7 C 0.2921(3) 1.35042(15) 0.74147(17) 0.0227(7) Uani 1 1 d . . .
C8 C 0.2176(2) 1.31233(15) 0.70494(17) 0.0213(7) Uani 1 1 d . . .
H8 H 0.1514 1.3190 0.7053 0.026 Uiso 1 1 calc R . .
C9 C 0.2543(2) 1.18246(15) 0.59304(17) 0.0219(7) Uani 1 1 d . . .
C10 C 0.3506(2) 1.20343(15) 0.62040(17) 0.0214(7) Uani 1 1 d . . .
C11 C 0.3459(2) 1.25368(15) 0.66756(18) 0.0228(7) Uani 1 1 d . . .
C12 C 0.2455(2) 1.26479(15) 0.66846(17) 0.0218(7) Uani 1 1 d . . .
C13 C 0.1833(3) 1.21899(17) 0.62411(19) 0.0275(8) Uani 1 1 d . . .
C14 C 0.3028(2) 0.82349(15) 0.51605(17) 0.0219(7) Uani 1 1 d . . .
H14 H 0.3690 0.8332 0.5192 0.026 Uiso 1 1 calc R . .
C15 C 0.2274(2) 0.85516(14) 0.47136(16) 0.0186(6) Uani 1 1 d . . .
C16 C 0.1291(3) 0.83938(16) 0.46730(18) 0.0258(7) Uani 1 1 d . . .
H16 H 0.0796 0.8609 0.4377 0.031 Uiso 1 1 calc R . .
C17 C 0.1021(3) 0.79225(17) 0.50627(18) 0.0281(8) Uani 1 1 d . . .
H17 H 0.0360 0.7821 0.5030 0.034 Uiso 1 1 calc R . .
C18 C 0.0943(3) 0.67713(17) 0.6100(2) 0.0312(8) Uani 1 1 d . . .
H18 H 0.0299 0.6858 0.5869 0.037 Uiso 1 1 calc R . .
C19 C 0.1143(3) 0.63057(16) 0.65822(18) 0.0268(8) Uani 1 1 d . . .
H19 H 0.0623 0.6072 0.6666 0.032 Uiso 1 1 calc R . .
C20 C 0.2115(2) 0.61814(15) 0.69468(16) 0.0211(7) Uani 1 1 d . . .
C21 C 0.2905(3) 0.65165(16) 0.68177(18) 0.0261(8) Uani 1 1 d . . .
H21 H 0.3550 0.6438 0.7055 0.031 Uiso 1 1 calc R . .
C22 C 0.2760(3) 0.77746(16) 0.55530(18) 0.0250(7) Uani 1 1 d . . .
C23 C 0.1773(3) 0.76123(15) 0.54989(18) 0.0249(7) Uani 1 1 d . . .
C24 C 0.1737(3) 0.71032(16) 0.59732(18) 0.0267(8) Uani 1 1 d . . .
C25 C 0.2704(3) 0.69699(16) 0.63273(18) 0.0256(7) Uani 1 1 d . . .
C26 C 0.3399(3) 0.73858(17) 0.6075(2) 0.0303(8) Uani 1 1 d . . .
C27 C 0.2293(2) 0.57010(14) 0.74928(15) 0.0164(6) Uani 1 1 d . . .
C28 C 0.2532(2) 0.90661(14) 0.42887(15) 0.0171(6) Uani 1 1 d . . .
C29 C 0.2968(2) 1.06983(14) 0.46092(16) 0.0173(6) Uani 1 1 d . . .
C30 C 0.2659(3) 1.40382(14) 0.77973(16) 0.0209(7) Uani 1 1 d . . .
C31 C 0.5764(2) 1.02247(14) 0.40696(16) 0.0175(6) Uani 1 1 d . . .
H31 H 0.5541 1.0428 0.4417 0.021 Uiso 1 1 calc R . .
C32 C 0.6731(2) 1.02983(16) 0.40276(18) 0.0230(7) Uani 1 1 d . . .
H32 H 0.7150 1.0548 0.4337 0.028 Uiso 1 1 calc R . .
C33 C 0.7078(2) 0.99889(16) 0.35082(17) 0.0206(7) Uani 1 1 d . . .
C34 C 0.6419(2) 0.96246(17) 0.30634(18) 0.0251(7) Uani 1 1 d . . .
H34 H 0.6623 0.9413 0.2713 0.030 Uiso 1 1 calc R . .
C35 C 0.5457(2) 0.95775(16) 0.31422(17) 0.0229(7) Uani 1 1 d . . .
H35 H 0.5020 0.9330 0.2842 0.027 Uiso 1 1 calc R . .
C36 C 0.8125(2) 1.00496(16) 0.34539(18) 0.0214(7) Uani 1 1 d . . .
C37 C 0.8602(3) 0.9591(2) 0.3181(2) 0.0416(10) Uani 1 1 d . . .
H37 H 0.8266 0.9238 0.3022 0.050 Uiso 1 1 calc R . .
C38 C 0.9571(3) 0.9663(2) 0.3149(2) 0.0413(10) Uani 1 1 d . . .
H38 H 0.9875 0.9354 0.2953 0.050 Uiso 1 1 calc R . .
C39 C 0.9651(3) 1.05987(18) 0.3635(2) 0.0361(9) Uani 1 1 d . . .
H39 H 1.0012 1.0943 0.3793 0.043 Uiso 1 1 calc R . .
C40 C 0.8672(3) 1.05745(19) 0.3673(2) 0.0387(10) Uani 1 1 d . . .
H40 H 0.8375 1.0901 0.3841 0.046 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
Zn1 N1 2.019(3) . ?
Zn1 O2 2.021(2) . ?
Zn1 O9 2.023(2) 4_575 ?
Zn1 O7 2.049(2) . ?
Zn1 O4 2.082(2) 4_585 ?
Zn2 N2 2.019(3) 1_455 ?
Zn2 O3 2.024(2) 4_585 ?
Zn2 O8 2.041(2) 4_575 ?
Zn2 O1 2.042(2) . ?
Zn2 O6 2.079(2) . ?
N1 C31 1.329(4) . ?
N1 C35 1.347(4) . ?
N2 C38 1.333(5) . ?
N2 C39 1.336(5) . ?
N2 Zn2 2.019(3) 1_655 ?
O1 C29 1.252(4) . ?
O2 C29 1.269(4) . ?
O3 C30 1.275(4) . ?
O3 Zn2 2.024(2) 4_586 ?
O4 C30 1.250(4) . ?
O4 Zn1 2.082(2) 4_586 ?
O5 C13 1.208(4) . ?
O6 C28 1.260(4) . ?
O7 C28 1.250(4) . ?
O8 C27 1.257(4) . ?
O8 Zn2 2.041(2) 4_576 ?
O9 C27 1.266(4) . ?
O9 Zn1 2.023(2) 4_576 ?
O10 C26 1.217(5) . ?
C1 C9 1.373(5) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(4) . ?
C2 C29 1.494(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C10 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 C11 1.393(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(5) . ?
C7 C30 1.493(4) . ?
C8 C12 1.380(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(5) . ?
C9 C13 1.505(4) . ?
C10 C11 1.464(4) . ?
C11 C12 1.416(5) . ?
C12 C13 1.488(5) . ?
C14 C22 1.382(5) . ?
C14 C15 1.401(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(5) . ?
C15 C28 1.506(4) . ?
C16 C17 1.398(5) . ?
C16 H16 0.9300 . ?
C17 C23 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C24 1.391(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(5) . ?
C20 C27 1.499(4) . ?
C21 C25 1.383(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(5) . ?
C22 C26 1.482(5) . ?
C23 C24 1.476(5) . ?
C24 C25 1.401(5) . ?
C25 C26 1.495(5) . ?
C31 C32 1.369(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(5) . ?
C33 C36 1.483(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 C40 1.405(5) . ?
C37 C38 1.367(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.375(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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 Zn1 O2 99.10(10) . . ?
N1 Zn1 O9 99.48(10) . 4_575 ?
O2 Zn1 O9 160.78(9) . 4_575 ?
N1 Zn1 O7 110.78(10) . . ?
O2 Zn1 O7 89.42(9) . . ?
O9 Zn1 O7 88.56(9) 4_575 . ?
N1 Zn1 O4 93.07(10) . 4_585 ?
O2 Zn1 O4 86.03(10) . 4_585 ?
O9 Zn1 O4 88.12(10) 4_575 4_585 ?
O7 Zn1 O4 156.14(9) . 4_585 ?
N2 Zn2 O3 104.60(10) 1_455 4_585 ?
N2 Zn2 O8 100.18(10) 1_455 4_575 ?
O3 Zn2 O8 91.27(10) 4_585 4_575 ?
N2 Zn2 O1 100.14(10) 1_455 . ?
O3 Zn2 O1 89.35(10) 4_585 . ?
O8 Zn2 O1 158.82(9) 4_575 . ?
N2 Zn2 O6 92.57(10) 1_455 . ?
O3 Zn2 O6 162.79(9) 4_585 . ?
O8 Zn2 O6 84.50(9) 4_575 . ?
O1 Zn2 O6 88.69(10) . . ?
C31 N1 C35 118.1(3) . . ?
C31 N1 Zn1 120.5(2) . . ?
C35 N1 Zn1 121.2(2) . . ?
C38 N2 C39 117.4(3) . . ?
C38 N2 Zn2 119.6(2) . 1_655 ?
C39 N2 Zn2 122.9(2) . 1_655 ?
C29 O1 Zn2 128.9(2) . . ?
C29 O2 Zn1 124.5(2) . . ?
C30 O3 Zn2 111.5(2) . 4_586 ?
C30 O4 Zn1 142.9(2) . 4_586 ?
C28 O6 Zn2 137.6(2) . . ?
C28 O7 Zn1 114.5(2) . . ?
C27 O8 Zn2 123.7(2) . 4_576 ?
C27 O9 Zn1 128.0(2) . 4_576 ?
C9 C1 C2 118.2(3) . . ?
C9 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 C29 120.1(3) . . ?
C3 C2 C29 120.2(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C10 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C10 C4 H4 120.5 . . ?
C6 C5 C11 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C11 C5 H5 120.7 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 C30 119.5(3) . . ?
C8 C7 C30 120.4(3) . . ?
C12 C8 C7 118.1(3) . . ?
C12 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C1 C9 C10 122.1(3) . . ?
C1 C9 C13 129.4(3) . . ?
C10 C9 C13 108.3(3) . . ?
C4 C10 C9 119.5(3) . . ?
C4 C10 C11 131.3(3) . . ?
C9 C10 C11 109.2(3) . . ?
C5 C11 C12 119.6(3) . . ?
C5 C11 C10 131.6(3) . . ?
C12 C11 C10 108.7(3) . . ?
C8 C12 C11 121.8(3) . . ?
C8 C12 C13 129.7(3) . . ?
C11 C12 C13 108.5(3) . . ?
O5 C13 C12 127.6(3) . . ?
O5 C13 C9 127.1(3) . . ?
C12 C13 C9 105.2(3) . . ?
C22 C14 C15 118.1(3) . . ?
C22 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C28 120.4(3) . . ?
C14 C15 C28 119.9(3) . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C23 C17 C16 117.5(3) . . ?
C23 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C24 C18 C19 118.0(3) . . ?
C24 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 C27 120.0(3) . . ?
C19 C20 C27 119.8(3) . . ?
C25 C21 C20 118.1(3) . . ?
C25 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C14 C22 C23 121.8(3) . . ?
C14 C22 C26 129.0(3) . . ?
C23 C22 C26 109.2(3) . . ?
C17 C23 C22 120.8(3) . . ?
C17 C23 C24 130.7(3) . . ?
C22 C23 C24 108.5(3) . . ?
C18 C24 C25 120.4(3) . . ?
C18 C24 C23 131.1(3) . . ?
C25 C24 C23 108.6(3) . . ?
C21 C25 C24 121.9(3) . . ?
C21 C25 C26 129.6(3) . . ?
C24 C25 C26 108.5(3) . . ?
O10 C26 C22 127.7(3) . . ?
O10 C26 C25 127.2(3) . . ?
C22 C26 C25 105.2(3) . . ?
O8 C27 O9 126.3(3) . . ?
O8 C27 C20 118.4(3) . . ?
O9 C27 C20 115.3(3) . . ?
O7 C28 O6 126.2(3) . . ?
O7 C28 C15 118.0(3) . . ?
O6 C28 C15 115.8(3) . . ?
O1 C29 O2 125.6(3) . . ?
O1 C29 C2 117.8(3) . . ?
O2 C29 C2 116.7(3) . . ?
O4 C30 O3 124.7(3) . . ?
O4 C30 C7 117.4(3) . . ?
O3 C30 C7 117.9(3) . . ?
N1 C31 C32 123.4(3) . . ?
N1 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 117.9(3) . . ?
C34 C33 C36 121.8(3) . . ?
C32 C33 C36 120.3(3) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N1 C35 C34 122.3(3) . . ?
N1 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C40 117.3(3) . . ?
C37 C36 C33 121.2(3) . . ?
C40 C36 C33 121.5(3) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
N2 C38 C37 123.8(4) . . ?
N2 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
N2 C39 C40 123.0(4) . . ?
N2 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C36 119.1(4) . . ?
C39 C40 H40 120.4 . . ?
C36 C40 H40 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
# 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 -0.006 -0.005 0.005 3035 505 ' '
2 0.000 0.500 0.000 37 9 ' '
3 0.000 1.000 0.500 38 9 ' '
_platon_squeeze_details          
;The unit cell contains 5 DMF molecules which have been 
treated as 
a diffuse contribution to the overall scattering without 
specific atom positions by squeeze/platon.
;
