# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1502038'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H52 Cd2 N8 O16'
_chemical_formula_weight         1389.92

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   10.1676(16)
_cell_length_b                   17.300(3)
_cell_length_c                   17.485(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.708(2)
_cell_angle_gamma                90.00
_cell_volume                     3074.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6075
_cell_measurement_theta_min      2.3242
_cell_measurement_theta_max      27.5835

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15377
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5413
_reflns_number_gt                4469
_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. 
;

_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)+(0.0544P)²+1.5874P] 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         5413
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Cd1 Cd 1.82736(2) 0.363204(15) 1.019899(13) 0.01437(10) Uani 1 1 d . . .
N1 N 1.8107(3) 0.39705(18) 0.89178(15) 0.0168(6) Uani 1 1 d . . .
N2 N 1.8619(3) 0.51903(18) 0.63499(16) 0.0197(7) Uani 1 1 d . . .
N3 N 2.0992(3) 0.73816(19) 0.51087(16) 0.0211(7) Uani 1 1 d . . .
N4 N 1.3652(8) 0.1226(5) 0.1855(5) 0.120(3) Uiso 1 1 d . . .
C1 C 1.7121(4) 0.3712(2) 0.8462(2) 0.0211(8) Uani 1 1 d . . .
H1A H 1.6481 0.3381 0.8673 0.025 Uiso 1 1 calc R . .
C2 C 1.6993(4) 0.3905(2) 0.7697(2) 0.0216(8) Uani 1 1 d . . .
H2A H 1.6272 0.3712 0.7396 0.026 Uiso 1 1 calc R . .
C3 C 1.7912(3) 0.4380(2) 0.73680(19) 0.0165(8) Uani 1 1 d . . .
C4 C 1.8922(4) 0.4655(2) 0.7847(2) 0.0207(8) Uani 1 1 d . . .
H4A H 1.9568 0.4993 0.7652 0.025 Uiso 1 1 calc R . .
C5 C 1.8989(4) 0.4439(2) 0.8605(2) 0.0217(8) Uani 1 1 d . . .
H5A H 1.9693 0.4632 0.8919 0.026 Uiso 1 1 calc R . .
C6 C 1.7845(3) 0.4604(2) 0.65469(19) 0.0181(8) Uani 1 1 d . . .
C7 C 1.7003(4) 0.4220(2) 0.60234(19) 0.0193(8) Uani 1 1 d . . .
H7A H 1.6483 0.3798 0.6185 0.023 Uiso 1 1 calc R . .
C8 C 1.6938(4) 0.4467(2) 0.52580(19) 0.0191(8) Uani 1 1 d . . .
C9 C 1.7742(4) 0.5082(2) 0.5064(2) 0.0219(8) Uani 1 1 d . . .
H9A H 1.7732 0.5267 0.4552 0.026 Uiso 1 1 calc R . .
C10 C 1.8565(3) 0.5427(2) 0.56170(19) 0.0185(8) Uani 1 1 d . . .
C11 C 2.0808(5) 0.7148(3) 0.5817(2) 0.0378(11) Uani 1 1 d . . .
H11A H 2.1221 0.7433 0.6222 0.045 Uiso 1 1 calc R . .
C12 C 2.0053(5) 0.6517(3) 0.6005(2) 0.0378(12) Uani 1 1 d . . .
H12A H 1.9963 0.6375 0.6526 0.045 Uiso 1 1 calc R . .
C13 C 1.9424(4) 0.6090(2) 0.5427(2) 0.0203(8) Uani 1 1 d . . .
C14 C 1.9675(4) 0.6313(2) 0.4683(2) 0.0234(9) Uani 1 1 d . . .
H14A H 1.9307 0.6029 0.4264 0.028 Uiso 1 1 calc R . .
C15 C 2.0454(4) 0.6944(2) 0.4552(2) 0.0226(8) Uani 1 1 d . . .
H15A H 2.0621 0.7077 0.4036 0.027 Uiso 1 1 calc R . .
C16 C 1.6032(3) 0.4095(2) 0.46866(19) 0.0190(8) Uani 1 1 d . . .
C17 C 1.5559(4) 0.3352(2) 0.4791(2) 0.0265(9) Uani 1 1 d . . .
H17A H 1.5835 0.3068 0.5232 0.032 Uiso 1 1 calc R . .
C18 C 1.4692(4) 0.3016(2) 0.4263(2) 0.0272(9) Uani 1 1 d . . .
H18A H 1.4370 0.2508 0.4343 0.033 Uiso 1 1 calc R . .
C19 C 1.4302(3) 0.3428(2) 0.3620(2) 0.0193(8) Uani 1 1 d . . .
C20 C 1.4774(4) 0.4165(2) 0.34974(19) 0.0215(8) Uani 1 1 d . . .
H20A H 1.4515 0.4441 0.3048 0.026 Uiso 1 1 calc R . .
C21 C 1.5623(4) 0.4496(2) 0.4030(2) 0.0213(8) Uani 1 1 d . . .
H21A H 1.5936 0.5006 0.3949 0.026 Uiso 1 1 calc R . .
C22 C 1.3417(3) 0.3260(2) 0.23580(19) 0.0181(8) Uani 1 1 d . . .
C23 C 1.2215(3) 0.3415(2) 0.1986(2) 0.0185(8) Uani 1 1 d . . .
H23A H 1.1428 0.3417 0.2265 0.022 Uiso 1 1 calc R . .
C24 C 1.2169(3) 0.3565(2) 0.12051(19) 0.0158(8) Uani 1 1 d . . .
C25 C 1.3330(3) 0.3559(2) 0.0803(2) 0.0156(8) Uani 1 1 d . . .
H25A H 1.3306 0.3663 0.0269 0.019 Uiso 1 1 calc R . .
C26 C 1.4529(3) 0.3402(2) 0.1179(2) 0.0159(8) Uani 1 1 d . . .
C27 C 1.4556(3) 0.3244(2) 0.1959(2) 0.0193(8) Uani 1 1 d . . .
H27A H 1.5366 0.3124 0.2216 0.023 Uiso 1 1 calc R . .
C28 C 1.0866(4) 0.3709(2) 0.0806(2) 0.0182(8) Uani 1 1 d . . .
C29 C 1.5800(4) 0.3407(2) 0.0762(2) 0.0178(8) Uani 1 1 d . . .
C30 C 1.2894(8) 0.1276(5) 0.2331(5) 0.090(2) Uiso 1 1 d . . .
C31 C 1.1963(8) 0.1406(5) 0.2932(5) 0.102(3) Uiso 1 1 d . . .
H31A H 1.2306 0.1806 0.3282 0.153 Uiso 1 1 calc R . .
H31B H 1.1836 0.0925 0.3216 0.153 Uiso 1 1 calc R . .
H31C H 1.1119 0.1576 0.2704 0.153 Uiso 1 1 calc R . .
O1 O 1.0810(2) 0.39176(16) 0.01190(14) 0.0225(6) Uani 1 1 d . . .
O1W O 1.7942(2) 0.49003(15) 1.05563(14) 0.0236(6) Uani 1 1 d . . .
H1WB H 1.8229 0.5290 1.0311 0.035 Uiso 1 1 d R . .
H1WA H 1.7159 0.5039 1.0663 0.035 Uiso 1 1 d R . .
O2 O 0.9846(2) 0.35884(15) 0.11806(14) 0.0201(6) Uani 1 1 d . . .
O2W O 1.5480(3) 0.5372(2) 1.09076(19) 0.0509(9) Uani 1 1 d . . .
H2WB H 1.5007 0.5283 1.1366 0.076 Uiso 1 1 d R . .
H2WA H 1.5049 0.5615 1.0545 0.076 Uiso 1 1 d R . .
O3 O 1.5804(2) 0.36262(15) 0.00762(14) 0.0220(6) Uani 1 1 d . . .
O3W O 0.8745(4) 0.2679(3) 0.23324(19) 0.0720(13) Uani 1 1 d . . .
H3WB H 0.8581 0.3205 0.2183 0.108 Uiso 1 1 d R . .
H3WA H 0.8553 0.2343 0.1906 0.108 Uiso 1 1 d R . .
O4 O 1.6834(2) 0.31975(17) 0.11185(14) 0.0243(6) Uani 1 1 d . . .
O5 O 1.3387(2) 0.30758(16) 0.31304(13) 0.0248(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
Cd1 O1W 2.309(3) . ?
Cd1 O2 2.312(2) 1_656 ?
Cd1 N1 2.317(3) . ?
Cd1 O4 2.331(2) 1_556 ?
Cd1 N3 2.356(3) 2_946 ?
Cd1 O3 2.513(3) 1_556 ?
Cd1 O1 2.634(2) 1_656 ?
Cd1 C29 2.756(4) 1_556 ?
N1 C5 1.338(5) . ?
N1 C1 1.340(5) . ?
N2 C6 1.335(5) . ?
N2 C10 1.345(4) . ?
N3 C11 1.322(5) . ?
N3 C15 1.338(5) . ?
N3 Cd1 2.356(3) 2_956 ?
N4 C30 1.155(9) . ?
C1 C2 1.381(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(5) . ?
C3 C6 1.487(5) . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.402(5) . ?
C7 C8 1.405(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C16 1.486(5) . ?
C9 C10 1.394(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.486(5) . ?
C11 C12 1.380(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(5) . ?
C14 C15 1.371(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(5) . ?
C16 C21 1.394(5) . ?
C17 C18 1.386(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(5) . ?
C19 O5 1.387(4) . ?
C20 C21 1.375(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.370(5) . ?
C22 O5 1.389(4) . ?
C22 C23 1.393(5) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C28 1.499(5) . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(5) . ?
C26 C29 1.503(5) . ?
C27 H27A 0.9500 . ?
C28 O1 1.255(4) . ?
C28 O2 1.260(4) . ?
C29 O3 1.258(4) . ?
C29 O4 1.259(4) . ?
C29 Cd1 2.756(4) 1_554 ?
C30 C31 1.453(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 Cd1 2.634(2) 1_454 ?
O1W H1WB 0.8548 . ?
O1W H1WA 0.8576 . ?
O2 Cd1 2.312(2) 1_454 ?
O2W H2WB 0.9600 . ?
O2W H2WA 0.8688 . ?
O3 Cd1 2.513(3) 1_554 ?
O3W H3WB 0.9601 . ?
O3W H3WA 0.9600 . ?
O4 Cd1 2.331(2) 1_554 ?

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
O1W Cd1 O2 86.18(9) . 1_656 ?
O1W Cd1 N1 90.82(10) . . ?
O2 Cd1 N1 139.04(9) 1_656 . ?
O1W Cd1 O4 91.15(10) . 1_556 ?
O2 Cd1 O4 84.95(9) 1_656 1_556 ?
N1 Cd1 O4 135.98(9) . 1_556 ?
O1W Cd1 N3 169.79(10) . 2_946 ?
O2 Cd1 N3 85.56(10) 1_656 2_946 ?
N1 Cd1 N3 91.48(10) . 2_946 ?
O4 Cd1 N3 94.09(10) 1_556 2_946 ?
O1W Cd1 O3 82.72(9) . 1_556 ?
O2 Cd1 O3 136.90(8) 1_656 1_556 ?
N1 Cd1 O3 82.78(9) . 1_556 ?
O4 Cd1 O3 53.94(8) 1_556 1_556 ?
N3 Cd1 O3 107.43(10) 2_946 1_556 ?
O1W Cd1 O1 89.27(9) . 1_656 ?
O2 Cd1 O1 52.33(8) 1_656 1_656 ?
N1 Cd1 O1 86.83(9) . 1_656 ?
O4 Cd1 O1 137.16(8) 1_556 1_656 ?
N3 Cd1 O1 80.94(10) 2_946 1_656 ?
O3 Cd1 O1 166.77(8) 1_556 1_656 ?
O1W Cd1 C29 84.00(10) . 1_556 ?
O2 Cd1 C29 110.40(10) 1_656 1_556 ?
N1 Cd1 C29 109.87(11) . 1_556 ?
O4 Cd1 C29 27.05(10) 1_556 1_556 ?
N3 Cd1 C29 104.52(11) 2_946 1_556 ?
O3 Cd1 C29 27.12(10) 1_556 1_556 ?
O1 Cd1 C29 162.01(9) 1_656 1_556 ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Cd1 121.2(2) . . ?
C1 N1 Cd1 121.6(2) . . ?
C6 N2 C10 118.0(3) . . ?
C11 N3 C15 116.3(3) . . ?
C11 N3 Cd1 123.3(3) . 2_956 ?
C15 N3 Cd1 118.6(2) . 2_956 ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C6 123.0(3) . . ?
C4 C3 C6 120.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 123.0(3) . . ?
N2 C6 C3 115.9(3) . . ?
C7 C6 C3 121.1(3) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 C16 121.7(3) . . ?
C7 C8 C16 121.3(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 C13 116.1(3) . . ?
C9 C10 C13 121.3(3) . . ?
N3 C11 C12 124.0(4) . . ?
N3 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 116.1(4) . . ?
C14 C13 C10 123.4(3) . . ?
C12 C13 C10 120.5(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
N3 C15 C14 123.6(3) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C8 121.6(3) . . ?
C21 C16 C8 120.1(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 O5 116.5(3) . . ?
C20 C19 O5 122.7(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C27 C22 O5 122.2(3) . . ?
C27 C22 C23 120.6(3) . . ?
O5 C22 C23 117.0(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 C28 119.4(3) . . ?
C25 C24 C28 121.1(3) . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 C29 119.0(3) . . ?
C25 C26 C29 121.4(3) . . ?
C22 C27 C26 120.2(3) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
O1 C28 O2 122.0(3) . . ?
O1 C28 C24 120.5(3) . . ?
O2 C28 C24 117.4(3) . . ?
O3 C29 O4 122.2(3) . . ?
O3 C29 C26 119.5(3) . . ?
O4 C29 C26 118.4(3) . . ?
O3 C29 Cd1 65.65(19) . 1_554 ?
O4 C29 Cd1 57.34(18) . 1_554 ?
C26 C29 Cd1 168.9(2) . 1_554 ?
N4 C30 C31 175.3(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 O1 Cd1 85.0(2) . 1_454 ?
Cd1 O1W H1WB 124.0 . . ?
Cd1 O1W H1WA 118.0 . . ?
H1WB O1W H1WA 102.8 . . ?
C28 O2 Cd1 99.8(2) . 1_454 ?
H2WB O2W H2WA 115.6 . . ?
C29 O3 Cd1 87.2(2) . 1_554 ?
H3WB O3W H3WA 109.5 . . ?
C29 O4 Cd1 95.6(2) . 1_554 ?
C19 O5 C22 117.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Cd1 N1 C5 64.5(3) . . . . ?
O2 Cd1 N1 C5 -20.6(4) 1_656 . . . ?
O4 Cd1 N1 C5 157.1(3) 1_556 . . . ?
N3 Cd1 N1 C5 -105.5(3) 2_946 . . . ?
O3 Cd1 N1 C5 147.1(3) 1_556 . . . ?
O1 Cd1 N1 C5 -24.7(3) 1_656 . . . ?
C29 Cd1 N1 C5 148.5(3) 1_556 . . . ?
O1W Cd1 N1 C1 -114.9(3) . . . . ?
O2 Cd1 N1 C1 160.0(2) 1_656 . . . ?
O4 Cd1 N1 C1 -22.3(3) 1_556 . . . ?
N3 Cd1 N1 C1 75.1(3) 2_946 . . . ?
O3 Cd1 N1 C1 -32.3(3) 1_556 . . . ?
O1 Cd1 N1 C1 155.9(3) 1_656 . . . ?
C29 Cd1 N1 C1 -30.9(3) 1_556 . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
Cd1 N1 C1 C2 179.8(3) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C6 179.2(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C6 C3 C4 C5 -179.2(3) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Cd1 N1 C5 C4 -179.8(3) . . . . ?
C3 C4 C5 N1 -0.5(6) . . . . ?
C10 N2 C6 C7 1.1(5) . . . . ?
C10 N2 C6 C3 -178.2(3) . . . . ?
C2 C3 C6 N2 165.9(4) . . . . ?
C4 C3 C6 N2 -13.4(5) . . . . ?
C2 C3 C6 C7 -13.4(6) . . . . ?
C4 C3 C6 C7 167.3(3) . . . . ?
N2 C6 C7 C8 -1.4(6) . . . . ?
C3 C6 C7 C8 177.9(3) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C6 C7 C8 C16 -178.1(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C16 C8 C9 C10 178.9(3) . . . . ?
C6 N2 C10 C9 -0.3(5) . . . . ?
C6 N2 C10 C13 178.9(3) . . . . ?
C8 C9 C10 N2 -0.2(6) . . . . ?
C8 C9 C10 C13 -179.3(3) . . . . ?
C15 N3 C11 C12 -3.5(7) . . . . ?
Cd1 N3 C11 C12 161.3(4) 2_956 . . . ?
N3 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 3.7(7) . . . . ?
C11 C12 C13 C10 -177.7(4) . . . . ?
N2 C10 C13 C14 167.5(4) . . . . ?
C9 C10 C13 C14 -13.3(6) . . . . ?
N2 C10 C13 C12 -11.0(6) . . . . ?
C9 C10 C13 C12 168.2(4) . . . . ?
C12 C13 C14 C15 -2.9(6) . . . . ?
C10 C13 C14 C15 178.5(4) . . . . ?
C11 N3 C15 C14 4.3(6) . . . . ?
Cd1 N3 C15 C14 -161.2(3) 2_956 . . . ?
C13 C14 C15 N3 -1.1(6) . . . . ?
C9 C8 C16 C17 158.7(4) . . . . ?
C7 C8 C16 C17 -22.4(5) . . . . ?
C9 C8 C16 C21 -22.1(5) . . . . ?
C7 C8 C16 C21 156.9(4) . . . . ?
C21 C16 C17 C18 -0.7(6) . . . . ?
C8 C16 C17 C18 178.6(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C17 C18 C19 O5 -177.2(3) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
O5 C19 C20 C21 176.3(3) . . . . ?
C19 C20 C21 C16 1.0(6) . . . . ?
C17 C16 C21 C20 0.0(6) . . . . ?
C8 C16 C21 C20 -179.3(3) . . . . ?
C27 C22 C23 C24 -1.0(6) . . . . ?
O5 C22 C23 C24 -176.8(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C28 178.3(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C28 C24 C25 C26 -178.1(3) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C24 C25 C26 C29 -178.8(3) . . . . ?
O5 C22 C27 C26 177.3(3) . . . . ?
C23 C22 C27 C26 1.7(6) . . . . ?
C25 C26 C27 C22 -1.5(6) . . . . ?
C29 C26 C27 C22 177.9(3) . . . . ?
C23 C24 C28 O1 173.3(3) . . . . ?
C25 C24 C28 O1 -8.5(5) . . . . ?
C23 C24 C28 O2 -8.9(5) . . . . ?
C25 C24 C28 O2 169.3(3) . . . . ?
C27 C26 C29 O3 -172.7(3) . . . . ?
C25 C26 C29 O3 6.6(5) . . . . ?
C27 C26 C29 O4 6.5(5) . . . . ?
C25 C26 C29 O4 -174.2(3) . . . . ?
C27 C26 C29 Cd1 -57.7(15) . . . 1_554 ?
C25 C26 C29 Cd1 121.6(13) . . . 1_554 ?
O2 C28 O1 Cd1 -8.9(3) . . . 1_454 ?
C24 C28 O1 Cd1 168.8(3) . . . 1_454 ?
O1 C28 O2 Cd1 10.2(4) . . . 1_454 ?
C24 C28 O2 Cd1 -167.5(3) . . . 1_454 ?
O4 C29 O3 Cd1 -10.2(3) . . . 1_554 ?
C26 C29 O3 Cd1 169.0(3) . . . 1_554 ?
O3 C29 O4 Cd1 11.0(4) . . . 1_554 ?
C26 C29 O4 Cd1 -168.2(3) . . . 1_554 ?
C18 C19 O5 C22 -150.5(3) . . . . ?
C20 C19 O5 C22 31.9(5) . . . . ?
C27 C22 O5 C19 49.5(5) . . . . ?
C23 C22 O5 C19 -134.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1515961'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H17 N3 O5 Zn'
_chemical_formula_weight         552.83

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   P21/c

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                   9.413(2)
_cell_length_b                   18.749(5)
_cell_length_c                   17.387(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.076(4)
_cell_angle_gamma                90.00
_cell_volume                     3067.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4028
_cell_measurement_theta_min      2.4215
_cell_measurement_theta_max      25.0373

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5391
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5391
_reflns_number_gt                3904
_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. 
;

_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)+(0.0826P)²+6.9356P] 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         5391
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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 0.65958(6) 0.68349(4) 0.01758(3) 0.0383(2) Uani 1 1 d . . .
N1 N 0.6861(5) 0.6402(3) 0.1252(3) 0.0492(13) Uani 1 1 d . . .
N2 N 0.6507(5) 0.5034(3) 0.3689(2) 0.0380(11) Uani 1 1 d . . .
N3 N 0.4136(4) 0.2845(3) 0.4688(2) 0.0432(12) Uani 1 1 d . . .
C1 C 0.7823(7) 0.6649(4) 0.1732(3) 0.0572(18) Uani 1 1 d . . .
H1A H 0.8419 0.7007 0.1557 0.069 Uiso 1 1 calc R . .
C2 C 0.8021(7) 0.6420(4) 0.2475(3) 0.0612(19) Uani 1 1 d . . .
H2A H 0.8719 0.6625 0.2790 0.073 Uiso 1 1 calc R . .
C3 C 0.7176(6) 0.5886(3) 0.2744(3) 0.0424(14) Uani 1 1 d . . .
C4 C 0.6192(9) 0.5608(5) 0.2230(4) 0.092(3) Uani 1 1 d . . .
H4A H 0.5615 0.5232 0.2381 0.111 Uiso 1 1 calc R . .
C5 C 0.6055(9) 0.5873(6) 0.1513(4) 0.102(4) Uani 1 1 d . . .
H5A H 0.5367 0.5678 0.1184 0.123 Uiso 1 1 calc R . .
C6 C 0.7310(6) 0.5600(3) 0.3544(3) 0.0375(13) Uani 1 1 d . . .
C7 C 0.8213(6) 0.5912(3) 0.4089(3) 0.0388(13) Uani 1 1 d . . .
H7A H 0.8751 0.6310 0.3966 0.047 Uiso 1 1 calc R . .
C8 C 0.8296(5) 0.5616(3) 0.4825(3) 0.0345(12) Uani 1 1 d . . .
C9 C 0.7483(5) 0.5014(3) 0.4962(3) 0.0385(13) Uani 1 1 d . . .
H9A H 0.7530 0.4794 0.5442 0.046 Uiso 1 1 calc R . .
C10 C 0.6595(5) 0.4736(3) 0.4387(3) 0.0374(13) Uani 1 1 d . . .
C11 C 0.5717(5) 0.4102(3) 0.4510(3) 0.0385(13) Uani 1 1 d . . .
C12 C 0.4990(7) 0.3779(4) 0.3896(3) 0.0552(17) Uani 1 1 d . . .
H12A H 0.5012 0.3985 0.3411 0.066 Uiso 1 1 calc R . .
C13 C 0.4255(7) 0.3169(4) 0.4001(3) 0.0579(18) Uani 1 1 d . . .
H13A H 0.3808 0.2961 0.3575 0.070 Uiso 1 1 calc R . .
C14 C 0.4762(7) 0.3174(4) 0.5283(3) 0.0506(16) Uani 1 1 d . . .
H14A H 0.4645 0.2979 0.5770 0.061 Uiso 1 1 calc R . .
C15 C 0.5560(6) 0.3775(4) 0.5226(3) 0.0434(14) Uani 1 1 d . . .
H15A H 0.6001 0.3968 0.5662 0.052 Uiso 1 1 calc R . .
C16 C 0.9271(5) 0.5912(3) 0.5427(3) 0.0333(12) Uani 1 1 d . . .
C17 C 0.9389(7) 0.5601(4) 0.6162(3) 0.0509(16) Uani 1 1 d . . .
H17A H 0.8839 0.5204 0.6274 0.061 Uiso 1 1 calc R . .
C18 C 1.0297(7) 0.5870(4) 0.6719(3) 0.0528(16) Uani 1 1 d . . .
H18A H 1.0345 0.5658 0.7202 0.063 Uiso 1 1 calc R . .
C19 C 1.1125(5) 0.6444(4) 0.6564(3) 0.0411(14) Uani 1 1 d . . .
C20 C 1.1056(6) 0.6746(3) 0.5850(3) 0.0458(14) Uani 1 1 d . . .
H20A H 1.1629 0.7136 0.5740 0.055 Uiso 1 1 calc R . .
C21 C 1.0150(6) 0.6481(4) 0.5295(3) 0.0475(15) Uani 1 1 d . . .
H21A H 1.0131 0.6694 0.4812 0.057 Uiso 1 1 calc R . .
C22 C 1.1831(5) 0.6685(3) 0.7876(3) 0.0375(13) Uani 1 1 d . . .
C23 C 1.2950(5) 0.6572(3) 0.8367(3) 0.0397(14) Uani 1 1 d . . .
H23A H 1.3856 0.6496 0.8180 0.048 Uiso 1 1 calc R . .
C24 C 1.2719(5) 0.6573(3) 0.9149(3) 0.0392(14) Uani 1 1 d . . .
C25 C 1.1363(5) 0.6689(3) 0.9423(3) 0.0376(13) Uani 1 1 d . . .
H25A H 1.1205 0.6671 0.9949 0.045 Uiso 1 1 calc R . .
C26 C 1.0252(5) 0.6832(3) 0.8921(3) 0.0327(11) Uani 1 1 d . . .
C27 C 1.0484(5) 0.6840(3) 0.8145(3) 0.0374(13) Uani 1 1 d . . .
H27A H 0.9746 0.6948 0.7801 0.045 Uiso 1 1 calc R . .
C28 C 1.3920(6) 0.6494(4) 0.9729(3) 0.0531(18) Uani 1 1 d . . .
C29 C 0.8780(6) 0.6966(3) 0.9218(4) 0.0411(14) Uani 1 1 d . . .
O1 O 1.2113(4) 0.6711(3) 0.7084(2) 0.0565(12) Uani 1 1 d . . .
O2 O 1.5185(4) 0.6448(3) 0.9453(2) 0.0559(12) Uani 1 1 d . . .
O3 O 1.3693(5) 0.6549(4) 1.0408(3) 0.105(3) Uani 1 1 d . . .
O4 O 0.8579(4) 0.6732(3) 0.9881(2) 0.0503(11) Uani 1 1 d . . .
O5 O 0.7919(4) 0.7287(3) 0.8821(3) 0.0659(14) 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 O2 1.951(4) 1_454 ?
Zn1 O4 1.954(4) 1_554 ?
Zn1 N3 2.030(5) 2_655 ?
Zn1 N1 2.051(4) . ?
N1 C1 1.304(7) . ?
N1 C5 1.334(9) . ?
N2 C6 1.329(7) . ?
N2 C10 1.337(6) . ?
N3 C14 1.333(7) . ?
N3 C13 1.347(8) . ?
N3 Zn1 2.030(5) 2_645 ?
C1 C2 1.369(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(8) . ?
C3 C6 1.495(7) . ?
C4 C5 1.347(9) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(7) . ?
C7 C8 1.396(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(8) . ?
C8 C16 1.486(7) . ?
C9 C10 1.393(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.465(8) . ?
C11 C12 1.396(8) . ?
C11 C15 1.398(7) . ?
C12 C13 1.351(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.359(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.372(8) . ?
C16 C17 1.407(7) . ?
C17 C18 1.376(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.358(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(8) . ?
C19 O1 1.379(6) . ?
C20 C21 1.370(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(7) . ?
C22 C27 1.390(7) . ?
C22 O1 1.407(6) . ?
C23 C24 1.380(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(7) . ?
C24 C28 1.508(7) . ?
C25 C26 1.376(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.371(7) . ?
C26 C29 1.509(7) . ?
C27 H27A 0.9300 . ?
C28 O3 1.209(7) . ?
C28 O2 1.296(7) . ?
C29 O5 1.215(7) . ?
C29 O4 1.251(7) . ?
O2 Zn1 1.951(4) 1_656 ?
O4 Zn1 1.954(4) 1_556 ?

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
O2 Zn1 O4 115.85(17) 1_454 1_554 ?
O2 Zn1 N3 101.19(19) 1_454 2_655 ?
O4 Zn1 N3 116.76(19) 1_554 2_655 ?
O2 Zn1 N1 120.7(2) 1_454 . ?
O4 Zn1 N1 95.72(18) 1_554 . ?
N3 Zn1 N1 107.4(2) 2_655 . ?
C1 N1 C5 116.1(5) . . ?
C1 N1 Zn1 120.9(4) . . ?
C5 N1 Zn1 122.9(4) . . ?
C6 N2 C10 118.7(4) . . ?
C14 N3 C13 116.0(5) . . ?
C14 N3 Zn1 119.1(4) . 2_645 ?
C13 N3 Zn1 123.9(4) . 2_645 ?
N1 C1 C2 124.9(6) . . ?
N1 C1 H1A 117.5 . . ?
C2 C1 H1A 117.5 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 116.4(5) . . ?
C2 C3 C6 122.8(5) . . ?
C4 C3 C6 120.8(5) . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 123.3(5) . . ?
N2 C6 C3 115.1(5) . . ?
C7 C6 C3 121.6(5) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C9 C8 C7 117.4(5) . . ?
C9 C8 C16 121.2(5) . . ?
C7 C8 C16 121.3(5) . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N2 C10 C9 121.5(5) . . ?
N2 C10 C11 116.5(5) . . ?
C9 C10 C11 122.0(5) . . ?
C12 C11 C15 115.5(5) . . ?
C12 C11 C10 120.7(5) . . ?
C15 C11 C10 123.8(5) . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
N3 C13 C12 123.5(6) . . ?
N3 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
N3 C14 C15 124.3(5) . . ?
N3 C14 H14A 117.8 . . ?
C15 C14 H14A 117.8 . . ?
C14 C15 C11 119.8(5) . . ?
C14 C15 H15A 120.1 . . ?
C11 C15 H15A 120.1 . . ?
C21 C16 C17 115.8(5) . . ?
C21 C16 C8 122.7(5) . . ?
C17 C16 C8 121.5(5) . . ?
C18 C17 C16 121.7(6) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 O1 122.7(5) . . ?
C20 C19 O1 117.7(5) . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C16 122.3(5) . . ?
C20 C21 H21A 118.8 . . ?
C16 C21 H21A 118.8 . . ?
C23 C22 C27 121.4(5) . . ?
C23 C22 O1 117.5(5) . . ?
C27 C22 O1 120.8(4) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 C28 121.9(5) . . ?
C25 C24 C28 117.9(5) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C29 120.0(5) . . ?
C25 C26 C29 120.4(5) . . ?
C26 C27 C22 119.4(4) . . ?
C26 C27 H27A 120.3 . . ?
C22 C27 H27A 120.3 . . ?
O3 C28 O2 123.3(5) . . ?
O3 C28 C24 120.1(5) . . ?
O2 C28 C24 116.2(5) . . ?
O5 C29 O4 125.9(5) . . ?
O5 C29 C26 119.7(5) . . ?
O4 C29 C26 114.4(5) . . ?
C19 O1 C22 119.4(4) . . ?
C28 O2 Zn1 110.8(4) . 1_656 ?
C29 O4 Zn1 111.7(3) . 1_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 N1 C1 178.5(5) 1_454 . . . ?
O4 Zn1 N1 C1 53.9(6) 1_554 . . . ?
N3 Zn1 N1 C1 -66.5(6) 2_655 . . . ?
O2 Zn1 N1 C5 -3.3(8) 1_454 . . . ?
O4 Zn1 N1 C5 -128.0(7) 1_554 . . . ?
N3 Zn1 N1 C5 111.6(7) 2_655 . . . ?
C5 N1 C1 C2 -2.1(12) . . . . ?
Zn1 N1 C1 C2 176.1(6) . . . . ?
N1 C1 C2 C3 1.0(12) . . . . ?
C1 C2 C3 C4 1.2(11) . . . . ?
C1 C2 C3 C6 180.0(6) . . . . ?
C2 C3 C4 C5 -2.3(14) . . . . ?
C6 C3 C4 C5 179.0(9) . . . . ?
C1 N1 C5 C4 1.0(15) . . . . ?
Zn1 N1 C5 C4 -177.2(8) . . . . ?
C3 C4 C5 N1 1.2(17) . . . . ?
C10 N2 C6 C7 -1.9(8) . . . . ?
C10 N2 C6 C3 178.3(5) . . . . ?
C2 C3 C6 N2 -173.5(6) . . . . ?
C4 C3 C6 N2 5.2(9) . . . . ?
C2 C3 C6 C7 6.7(9) . . . . ?
C4 C3 C6 C7 -174.6(7) . . . . ?
N2 C6 C7 C8 0.6(8) . . . . ?
C3 C6 C7 C8 -179.6(5) . . . . ?
C6 C7 C8 C9 1.2(8) . . . . ?
C6 C7 C8 C16 178.2(5) . . . . ?
C7 C8 C9 C10 -1.7(8) . . . . ?
C16 C8 C9 C10 -178.7(5) . . . . ?
C6 N2 C10 C9 1.3(8) . . . . ?
C6 N2 C10 C11 -178.4(5) . . . . ?
C8 C9 C10 N2 0.5(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
N2 C10 C11 C12 8.6(8) . . . . ?
C9 C10 C11 C12 -171.1(6) . . . . ?
N2 C10 C11 C15 -172.5(5) . . . . ?
C9 C10 C11 C15 7.8(8) . . . . ?
C15 C11 C12 C13 -3.3(9) . . . . ?
C10 C11 C12 C13 175.7(6) . . . . ?
C14 N3 C13 C12 1.8(10) . . . . ?
Zn1 N3 C13 C12 -166.6(6) 2_645 . . . ?
C11 C12 C13 N3 1.9(11) . . . . ?
C13 N3 C14 C15 -4.1(9) . . . . ?
Zn1 N3 C14 C15 164.9(5) 2_645 . . . ?
N3 C14 C15 C11 2.6(10) . . . . ?
C12 C11 C15 C14 1.2(9) . . . . ?
C10 C11 C15 C14 -177.8(6) . . . . ?
C9 C8 C16 C21 176.0(6) . . . . ?
C7 C8 C16 C21 -0.8(8) . . . . ?
C9 C8 C16 C17 -1.1(8) . . . . ?
C7 C8 C16 C17 -178.0(5) . . . . ?
C21 C16 C17 C18 2.2(9) . . . . ?
C8 C16 C17 C18 179.5(6) . . . . ?
C16 C17 C18 C19 -0.9(10) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C17 C18 C19 O1 -176.2(6) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
O1 C19 C20 C21 176.5(6) . . . . ?
C19 C20 C21 C16 0.6(10) . . . . ?
C17 C16 C21 C20 -2.0(9) . . . . ?
C8 C16 C21 C20 -179.4(6) . . . . ?
C27 C22 C23 C24 3.7(9) . . . . ?
O1 C22 C23 C24 177.4(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C22 C23 C24 C28 -176.4(6) . . . . ?
C23 C24 C25 C26 -2.5(9) . . . . ?
C28 C24 C25 C26 173.9(6) . . . . ?
C24 C25 C26 C27 1.7(9) . . . . ?
C24 C25 C26 C29 -179.3(5) . . . . ?
C25 C26 C27 C22 1.7(9) . . . . ?
C29 C26 C27 C22 -177.2(5) . . . . ?
C23 C22 C27 C26 -4.5(9) . . . . ?
O1 C22 C27 C26 -178.0(5) . . . . ?
C23 C24 C28 O3 174.6(7) . . . . ?
C25 C24 C28 O3 -1.7(11) . . . . ?
C23 C24 C28 O2 2.0(10) . . . . ?
C25 C24 C28 O2 -174.3(6) . . . . ?
C27 C26 C29 O5 -22.5(8) . . . . ?
C25 C26 C29 O5 158.6(6) . . . . ?
C27 C26 C29 O4 158.5(6) . . . . ?
C25 C26 C29 O4 -20.5(8) . . . . ?
C18 C19 O1 C22 -34.2(8) . . . . ?
C20 C19 O1 C22 150.1(6) . . . . ?
C23 C22 O1 C19 145.1(6) . . . . ?
C27 C22 O1 C19 -41.2(8) . . . . ?
O3 C28 O2 Zn1 -21.8(10) . . . 1_656 ?
C24 C28 O2 Zn1 150.5(5) . . . 1_656 ?
O5 C29 O4 Zn1 7.3(8) . . . 1_556 ?
C26 C29 O4 Zn1 -173.7(4) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.700
_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 0.000 0.500 0.000 460 93 ' '
2 0.000 0.000 0.500 456 92 ' '
_platon_squeeze_details          
;
;

