# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1447858'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22 Cd4 N6 O18'
_chemical_formula_weight         1023.99

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8877(12)
_cell_length_b                   11.9296(13)
_cell_length_c                   11.9776(14)
_cell_angle_alpha                70.521(2)
_cell_angle_beta                 64.3220(10)
_cell_angle_gamma                64.679(2)
_cell_volume                     1246.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1299
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3044
_exptl_absorpt_correction_T_max  0.4899
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            9332
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.31
_reflns_number_total             6159
_reflns_number_gt                4030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0338P)²+1.5891P] 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         6159
_refine_ls_number_parameters     370
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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
Cd1 Cd 0.11933(7) 0.54094(6) 0.01791(6) 0.02220(16) Uani 1 1 d . . .
Cd2 Cd 0.35841(7) 0.55541(6) 0.40856(6) 0.02183(16) Uani 1 1 d . . .
Cd3 Cd -0.03550(6) 0.55495(5) 0.63744(6) 0.01926(15) Uani 1 1 d . . .
Cd4 Cd 0.27141(7) 0.38361(6) 0.72895(6) 0.02736(17) Uani 1 1 d . . .
C1 C 0.1640(8) 0.8488(7) 0.5217(7) 0.0155(16) Uani 1 1 d . . .
C2 C -0.0305(9) 0.8313(7) 0.5181(7) 0.0186(17) Uani 1 1 d . . .
C3 C 0.1594(9) 0.8267(7) 0.3433(7) 0.0170(17) Uani 1 1 d . . .
C4 C 0.1676(8) 0.7717(7) 0.1616(7) 0.0185(17) Uani 1 1 d U . .
H4A H 0.2288 0.7671 0.0744 0.022 Uiso 1 1 calc R . .
H4B H 0.0735 0.8330 0.1624 0.022 Uiso 1 1 calc R . .
C5 C 0.1515(9) 0.6452(7) 0.2285(8) 0.0205(18) Uani 1 1 d . . .
C6 C 0.3642(9) 0.8412(8) 0.1508(8) 0.0214(18) Uani 1 1 d . . .
H6A H 0.3458 0.9287 0.1493 0.026 Uiso 1 1 calc R . .
H6B H 0.3956 0.8313 0.0644 0.026 Uiso 1 1 calc R . .
C7 C 0.4876(8) 0.7581(7) 0.2027(7) 0.0158(16) Uani 1 1 d . . .
C8 C -0.2482(8) 0.8297(7) 0.5090(8) 0.0193(17) Uani 1 1 d . . .
H8A H -0.2456 0.9053 0.4452 0.023 Uiso 1 1 calc R . .
H8B H -0.3481 0.8427 0.5635 0.023 Uiso 1 1 calc R . .
C9 C -0.1977(8) 0.7199(7) 0.4438(8) 0.0189(17) Uani 1 1 d . . .
C10 C -0.2419(9) 0.8494(7) 0.7098(7) 0.0210(18) Uani 1 1 d . . .
H10A H -0.3436 0.8645 0.7306 0.025 Uiso 1 1 calc R . .
H10B H -0.2329 0.9288 0.7042 0.025 Uiso 1 1 calc R . .
C11 C -0.1964(9) 0.7576(8) 0.8179(8) 0.0239(19) Uani 1 1 d . . .
C12 C 0.1658(9) 0.8646(7) 0.7189(7) 0.0208(18) Uani 1 1 d . . .
H12A H 0.0662 0.9198 0.7344 0.025 Uiso 1 1 calc R . .
H12B H 0.2142 0.9021 0.7405 0.025 Uiso 1 1 calc R . .
C13 C 0.1678(9) 0.7375(8) 0.8057(8) 0.0243(19) Uani 1 1 d . . .
C14 C 0.3911(8) 0.8357(7) 0.5304(9) 0.0233(19) Uani 1 1 d . . .
H14A H 0.4156 0.8815 0.5667 0.028 Uiso 1 1 calc R . .
H14B H 0.4182 0.8666 0.4403 0.028 Uiso 1 1 calc R . .
C15 C 0.4760(8) 0.6944(7) 0.5561(8) 0.0188(17) Uani 1 1 d . . .
N1 N -0.1639(7) 0.8145(6) 0.5843(6) 0.0190(15) Uani 1 1 d . . .
N2 N 0.0258(7) 0.8243(6) 0.3973(6) 0.0163(14) Uani 1 1 d . . .
N3 N 0.2312(7) 0.8149(6) 0.2201(6) 0.0220(16) Uani 1 1 d . . .
N4 N 0.2365(7) 0.8377(6) 0.3991(6) 0.0191(15) Uani 1 1 d . . .
N5 N 0.2345(7) 0.8591(6) 0.5846(6) 0.0152(14) Uani 1 1 d . . .
N6 N 0.0292(7) 0.8486(6) 0.5854(6) 0.0170(14) Uani 1 1 d . . .
O1W O 0.6278(5) 0.0263(4) 0.2090(4) 0.096(3) Uiso 1 1 d . . .
H1WA H 0.6696 -0.0237 0.1570 0.144 Uiso 1 1 d R . .
H1WC H 0.5877 -0.0109 0.2815 0.144 Uiso 1 1 d R . .
O1 O -0.1232(5) 0.5940(4) 0.0811(4) 0.0219(13) Uani 1 1 d R . .
H1A H -0.1448 0.5776 0.0295 0.033 Uiso 1 1 d R . .
H1C H -0.1626 0.6723 0.0836 0.033 Uiso 1 1 d R . .
O2W O 0.4862(9) 0.7069(8) 0.8642(8) 0.067(2) Uiso 1 1 d . . .
H2WA H 0.5270 0.6619 0.9185 0.100 Uiso 1 1 d R . .
H2WB H 0.5465 0.7342 0.7983 0.100 Uiso 1 1 d R . .
O2 O 0.0701(7) 0.6140(5) 0.2006(5) 0.0258(14) Uani 1 1 d . . .
O3W O 0.8568(11) 0.9381(9) 1.0055(10) 0.097(3) Uiso 1 1 d . . .
H3WA H 0.9400 0.8883 1.0075 0.146 Uiso 1 1 d R . .
H3WB H 0.8650 1.0036 0.9501 0.146 Uiso 1 1 d R . .
O3 O 0.2124(6) 0.5719(5) 0.3062(6) 0.0261(14) Uani 1 1 d . . .
O4 O 0.5085(6) 0.6382(5) 0.2368(5) 0.0276(14) Uani 1 1 d . . .
O5 O 0.1882(6) 0.5541(5) 0.5966(5) 0.0180(12) Uani 1 1 d . . .
O6 O 0.4896(6) 0.6247(5) 0.4871(6) 0.0281(14) Uani 1 1 d . . .
O7 O -0.1108(6) 0.6155(5) 0.4748(5) 0.0194(12) Uani 1 1 d . . .
O8 O 0.3607(7) 0.4778(6) -0.0152(7) 0.0452(19) Uani 1 1 d . . .
H8C H 0.4090 0.4450 -0.0811 0.068 Uiso 1 1 d R . .
H8D H 0.3830 0.5414 -0.0250 0.068 Uiso 1 1 d R . .
O9 O 0.5691(7) 0.8037(6) 0.2015(6) 0.0327(15) Uani 1 1 d . . .
O10 O 0.5366(6) 0.6527(5) 0.6348(6) 0.0289(14) Uani 1 1 d . . .
O11 O 0.2204(7) 0.6396(5) 0.7618(6) 0.0324(15) Uani 1 1 d . . .
O12 O 0.1137(7) 0.7403(6) 0.9224(6) 0.0383(17) Uani 1 1 d . . .
O13 O -0.1283(6) 0.6399(5) 0.8074(5) 0.0269(14) Uani 1 1 d . . .
O14 O -0.2319(9) 0.7983(6) 0.9116(6) 0.051(2) Uani 1 1 d . . .
O15 O -0.2569(6) 0.7437(5) 0.3659(6) 0.0265(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
Cd1 O12 2.256(6) 1_554 ?
Cd1 O1 2.259(5) . ?
Cd1 O1 2.274(5) 2_565 ?
Cd1 O8 2.287(6) . ?
Cd1 O2 2.385(6) . ?
Cd1 O13 2.455(6) 2_566 ?
Cd1 Cd1 3.3627(13) 2_565 ?
Cd2 O5 2.211(5) . ?
Cd2 O4 2.234(6) . ?
Cd2 O3 2.309(6) . ?
Cd2 O10 2.379(6) 2_666 ?
Cd2 O6 2.424(6) 2_666 ?
Cd2 O6 2.510(6) . ?
Cd2 C15 2.745(8) 2_666 ?
Cd3 O13 2.215(5) . ?
Cd3 O7 2.219(5) . ?
Cd3 O5 2.263(5) . ?
Cd3 O2 2.319(5) 2_566 ?
Cd3 O7 2.383(5) 2_566 ?
Cd4 O1 2.169(5) 2_566 ?
Cd4 O5 2.234(5) . ?
Cd4 O15 2.265(6) 2_566 ?
Cd4 O9 2.323(6) 2_666 ?
Cd4 O4 2.495(6) 2_666 ?
Cd4 C7 2.749(8) 2_666 ?
C1 N6 1.330(9) . ?
C1 N5 1.348(10) . ?
C1 N4 1.354(10) . ?
C2 N2 1.321(10) . ?
C2 N6 1.338(10) . ?
C2 N1 1.388(10) . ?
C3 N2 1.320(10) . ?
C3 N4 1.344(10) . ?
C3 N3 1.362(10) . ?
C4 N3 1.484(10) . ?
C4 C5 1.500(10) . ?
C5 O3 1.251(10) . ?
C5 O2 1.287(9) . ?
C6 N3 1.435(10) . ?
C6 C7 1.532(11) . ?
C7 O9 1.217(9) . ?
C7 O4 1.294(9) . ?
C7 Cd4 2.749(8) 2_666 ?
C8 N1 1.468(10) . ?
C8 C9 1.524(11) . ?
C9 O15 1.247(10) . ?
C9 O7 1.254(9) . ?
C10 N1 1.471(10) . ?
C10 C11 1.506(11) . ?
C11 O14 1.214(10) . ?
C11 O13 1.298(9) . ?
C12 N5 1.462(9) . ?
C12 C13 1.523(11) . ?
C13 O11 1.243(10) . ?
C13 O12 1.266(10) . ?
C14 N5 1.470(10) . ?
C14 C15 1.536(11) . ?
C15 O10 1.232(10) . ?
C15 O6 1.282(9) . ?
C15 Cd2 2.745(8) 2_666 ?
O1 Cd4 2.169(5) 2_566 ?
O1 Cd1 2.274(5) 2_565 ?
O2 Cd3 2.319(5) 2_566 ?
O4 Cd4 2.495(6) 2_666 ?
O6 Cd2 2.424(6) 2_666 ?
O7 Cd3 2.383(5) 2_566 ?
O9 Cd4 2.323(6) 2_666 ?
O10 Cd2 2.379(6) 2_666 ?
O12 Cd1 2.256(6) 1_556 ?
O13 Cd1 2.455(6) 2_566 ?
O15 Cd4 2.265(6) 2_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
O12 Cd1 O1 92.9(2) 1_554 . ?
O12 Cd1 O1 121.8(2) 1_554 2_565 ?
O1 Cd1 O1 84.25(17) . 2_565 ?
O12 Cd1 O8 91.4(2) 1_554 . ?
O1 Cd1 O8 171.6(2) . . ?
O1 Cd1 O8 99.7(2) 2_565 . ?
O12 Cd1 O2 83.1(2) 1_554 . ?
O1 Cd1 O2 84.71(19) . . ?
O1 Cd1 O2 153.16(18) 2_565 . ?
O8 Cd1 O2 88.6(2) . . ?
O12 Cd1 O13 154.4(2) 1_554 2_566 ?
O1 Cd1 O13 90.42(19) . 2_566 ?
O1 Cd1 O13 83.78(18) 2_565 2_566 ?
O8 Cd1 O13 82.6(2) . 2_566 ?
O2 Cd1 O13 71.91(18) . 2_566 ?
O12 Cd1 Cd1 112.96(18) 1_554 2_565 ?
O1 Cd1 Cd1 42.29(12) . 2_565 ?
O1 Cd1 Cd1 41.95(12) 2_565 2_565 ?
O8 Cd1 Cd1 141.11(17) . 2_565 ?
O2 Cd1 Cd1 122.79(14) . 2_565 ?
O13 Cd1 Cd1 86.08(15) 2_566 2_565 ?
O5 Cd2 O4 154.82(19) . . ?
O5 Cd2 O3 94.2(2) . . ?
O4 Cd2 O3 94.5(2) . . ?
O5 Cd2 O10 107.9(2) . 2_666 ?
O4 Cd2 O10 96.7(2) . 2_666 ?
O3 Cd2 O10 81.1(2) . 2_666 ?
O5 Cd2 O6 85.0(2) . 2_666 ?
O4 Cd2 O6 106.0(2) . 2_666 ?
O3 Cd2 O6 132.29(19) . 2_666 ?
O10 Cd2 O6 54.5(2) 2_666 2_666 ?
O5 Cd2 O6 89.50(19) . . ?
O4 Cd2 O6 74.1(2) . . ?
O3 Cd2 O6 158.34(19) . . ?
O10 Cd2 O6 118.0(2) 2_666 . ?
O6 Cd2 O6 69.3(2) 2_666 . ?
O5 Cd2 C15 97.7(2) . 2_666 ?
O4 Cd2 C15 102.4(2) . 2_666 ?
O3 Cd2 C15 106.5(2) . 2_666 ?
O10 Cd2 C15 26.6(2) 2_666 2_666 ?
O6 Cd2 C15 27.8(2) 2_666 2_666 ?
O6 Cd2 C15 94.1(2) . 2_666 ?
O13 Cd3 O7 129.2(2) . . ?
O13 Cd3 O5 92.5(2) . . ?
O7 Cd3 O5 117.1(2) . . ?
O13 Cd3 O2 77.6(2) . 2_566 ?
O7 Cd3 O2 124.71(19) . 2_566 ?
O5 Cd3 O2 106.6(2) . 2_566 ?
O13 Cd3 O7 152.4(2) . 2_566 ?
O7 Cd3 O7 77.1(2) . 2_566 ?
O5 Cd3 O7 79.19(18) . 2_566 ?
O2 Cd3 O7 79.67(19) 2_566 2_566 ?
O1 Cd4 O5 107.92(19) 2_566 . ?
O1 Cd4 O15 118.2(2) 2_566 2_566 ?
O5 Cd4 O15 91.2(2) . 2_566 ?
O1 Cd4 O9 92.9(2) 2_566 2_666 ?
O5 Cd4 O9 158.8(2) . 2_666 ?
O15 Cd4 O9 82.3(2) 2_566 2_666 ?
O1 Cd4 O4 96.74(19) 2_566 2_666 ?
O5 Cd4 O4 117.30(19) . 2_666 ?
O15 Cd4 O4 125.8(2) 2_566 2_666 ?
O9 Cd4 O4 54.11(19) 2_666 2_666 ?
O1 Cd4 C7 95.3(2) 2_566 2_666 ?
O5 Cd4 C7 142.2(2) . 2_666 ?
O15 Cd4 C7 103.9(2) 2_566 2_666 ?
O9 Cd4 C7 26.1(2) 2_666 2_666 ?
O4 Cd4 C7 28.0(2) 2_666 2_666 ?
N6 C1 N5 117.4(7) . . ?
N6 C1 N4 125.0(7) . . ?
N5 C1 N4 117.5(7) . . ?
N2 C2 N6 127.3(7) . . ?
N2 C2 N1 116.7(7) . . ?
N6 C2 N1 116.0(7) . . ?
N2 C3 N4 126.2(7) . . ?
N2 C3 N3 119.2(7) . . ?
N4 C3 N3 114.6(7) . . ?
N3 C4 C5 112.5(7) . . ?
O3 C5 O2 120.6(7) . . ?
O3 C5 C4 123.8(7) . . ?
O2 C5 C4 115.6(7) . . ?
N3 C6 C7 115.0(7) . . ?
O9 C7 O4 122.0(8) . . ?
O9 C7 C6 119.8(7) . . ?
O4 C7 C6 117.9(7) . . ?
O9 C7 Cd4 57.0(4) . 2_666 ?
O4 C7 Cd4 65.0(4) . 2_666 ?
C6 C7 Cd4 173.9(5) . 2_666 ?
N1 C8 C9 115.4(6) . . ?
O15 C9 O7 125.8(8) . . ?
O15 C9 C8 113.6(7) . . ?
O7 C9 C8 120.5(7) . . ?
N1 C10 C11 117.8(7) . . ?
O14 C11 O13 124.3(8) . . ?
O14 C11 C10 117.3(7) . . ?
O13 C11 C10 118.3(7) . . ?
N5 C12 C13 114.6(6) . . ?
O11 C13 O12 123.9(8) . . ?
O11 C13 C12 120.8(8) . . ?
O12 C13 C12 115.3(8) . . ?
N5 C14 C15 111.0(6) . . ?
O10 C15 O6 121.9(7) . . ?
O10 C15 C14 120.1(8) . . ?
O6 C15 C14 117.7(7) . . ?
O10 C15 Cd2 59.9(4) . 2_666 ?
O6 C15 Cd2 62.0(4) . 2_666 ?
C14 C15 Cd2 176.7(6) . 2_666 ?
C2 N1 C8 116.5(7) . . ?
C2 N1 C10 117.0(7) . . ?
C8 N1 C10 118.5(6) . . ?
C3 N2 C2 113.6(7) . . ?
C3 N3 C6 121.1(7) . . ?
C3 N3 C4 117.3(7) . . ?
C6 N3 C4 121.6(6) . . ?
C3 N4 C1 113.9(7) . . ?
C1 N5 C12 120.6(6) . . ?
C1 N5 C14 121.3(7) . . ?
C12 N5 C14 116.7(7) . . ?
C1 N6 C2 113.7(7) . . ?
Cd4 O1 Cd1 125.3(2) 2_566 . ?
Cd4 O1 Cd1 121.0(2) 2_566 2_565 ?
Cd1 O1 Cd1 95.75(17) . 2_565 ?
C5 O2 Cd3 100.7(5) . 2_566 ?
C5 O2 Cd1 129.6(5) . . ?
Cd3 O2 Cd1 103.6(2) 2_566 . ?
C5 O3 Cd2 142.5(5) . . ?
C7 O4 Cd2 123.2(5) . . ?
C7 O4 Cd4 87.0(5) . 2_666 ?
Cd2 O4 Cd4 112.3(3) . 2_666 ?
Cd2 O5 Cd4 109.0(2) . . ?
Cd2 O5 Cd3 124.8(2) . . ?
Cd4 O5 Cd3 103.0(2) . . ?
C15 O6 Cd2 90.1(5) . 2_666 ?
C15 O6 Cd2 145.4(5) . . ?
Cd2 O6 Cd2 110.7(2) 2_666 . ?
C9 O7 Cd3 127.7(5) . . ?
C9 O7 Cd3 129.0(5) . 2_566 ?
Cd3 O7 Cd3 102.9(2) . 2_566 ?
C7 O9 Cd4 96.9(5) . 2_666 ?
C15 O10 Cd2 93.5(5) . 2_666 ?
C13 O12 Cd1 104.9(6) . 1_556 ?
C11 O13 Cd3 128.4(5) . . ?
C11 O13 Cd1 126.0(5) . 2_566 ?
Cd3 O13 Cd1 104.5(2) . 2_566 ?
C9 O15 Cd4 131.6(5) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.254
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1447859'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H44 N12 Na2 O34 Zn5'
_chemical_formula_weight         1489.60

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.7965(5)
_cell_length_b                   19.2984(10)
_cell_length_c                   24.7574(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4680.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5967
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3796
_exptl_absorpt_correction_T_max  0.5014
_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 AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_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            27817
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.35
_reflns_number_total             5694
_reflns_number_gt                3616
_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)+(0.0382P)²+5.6263P] 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         5694
_refine_ls_number_parameters     409
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.009
_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 0.70574(5) 0.32490(2) 0.377157(19) 0.02217(12) Uani 1 1 d . . .
Zn2 Zn 0.64908(5) 0.47446(2) 0.65475(2) 0.02432(13) Uani 1 1 d . . .
Zn3 Zn 0.93959(11) 0.48898(6) 0.50085(4) 0.0347(3) Uani 0.50 1 d PD . .
Na1 Na 0.0350(2) 0.41718(9) 0.70510(7) 0.0367(4) Uani 1 1 d . . .
O1 O 0.8001(3) 0.28928(15) 0.44093(11) 0.0305(7) Uani 1 1 d . . .
O2 O 0.6612(4) 0.20175(17) 0.46228(12) 0.0373(8) Uani 1 1 d . . .
O3 O 1.0184(3) 0.16484(15) 0.59681(12) 0.0332(7) Uani 1 1 d . . .
O4 O 0.9566(3) 0.06105(15) 0.62369(13) 0.0364(8) Uani 1 1 d . . .
O5 O 0.4931(3) 0.03115(15) 0.66526(12) 0.0326(7) Uani 1 1 d . . .
O6 O 0.3211(3) 0.09483(15) 0.63679(12) 0.0315(7) Uani 1 1 d . . .
O7 O 0.1425(3) 0.23656(17) 0.68015(13) 0.0389(8) Uani 1 1 d . . .
O8 O 0.1395(3) 0.31546(15) 0.74428(12) 0.0338(7) Uani 1 1 d . . .
O9 O 0.7503(3) 0.46312(16) 0.58425(12) 0.0332(7) Uani 1 1 d . . .
O10 O 0.7275(4) 0.4644(2) 0.49518(13) 0.0562(11) Uani 1 1 d . . .
O11 O 0.4892(3) 0.45460(14) 0.70231(11) 0.0242(6) Uani 1 1 d . . .
O12 O 0.2628(3) 0.45286(17) 0.70373(12) 0.0360(8) Uani 1 1 d . . .
O13 O 1.0466(7) 0.4756(2) 0.56529(19) 0.086(2) Uani 1 1 d . . .
H13A H 1.117(6) 0.513(4) 0.541(3) 0.129 Uiso 1 1 d D . .
H13B H 1.018(9) 0.492(5) 0.578(2) 0.129 Uiso 1 1 d D . .
O14 O 0.9933(5) 0.6088(2) 0.52096(18) 0.0654(12) Uani 1 1 d D . .
H14A H 0.941(3) 0.6376(13) 0.508(2) 0.098 Uiso 1 1 d D . .
H14B H 1.0743(12) 0.6189(15) 0.520(3) 0.098 Uiso 1 1 d D . .
O15 O 0.7575(3) 0.53335(16) 0.70768(12) 0.0312(7) Uani 1 1 d D . .
H15A H 0.833(2) 0.534(2) 0.6929(15) 0.047 Uiso 1 1 d D . .
H15B H 0.756(4) 0.514(2) 0.7371(10) 0.047 Uiso 1 1 d D . .
O16 O 0.7687(4) 0.38974(16) 0.68167(13) 0.0328(8) Uani 1 1 d . . .
H16A H 0.725(5) 0.370(3) 0.7049(19) 0.049 Uiso 1 1 d D . .
H16B H 0.815(5) 0.370(3) 0.6615(19) 0.049 Uiso 1 1 d D . .
N1 N 0.7549(3) 0.20434(16) 0.56987(12) 0.0197(7) Uani 1 1 d . . .
N2 N 0.5896(3) 0.20253(16) 0.63727(13) 0.0202(7) Uani 1 1 d . . .
N3 N 0.4550(3) 0.30452(16) 0.65085(13) 0.0198(7) Uani 1 1 d . . .
N4 N 0.6240(3) 0.30218(17) 0.58121(13) 0.0211(8) Uani 1 1 d . . .
N5 N 0.4175(4) 0.20567(16) 0.70038(13) 0.0225(8) Uani 1 1 d . . .
N6 N 0.4950(3) 0.40098(16) 0.59786(13) 0.0207(7) Uani 1 1 d . . .
C1 C 0.7530(5) 0.2430(2) 0.47313(16) 0.0237(9) Uani 1 1 d . . .
C2 C 0.8263(4) 0.2411(2) 0.52702(15) 0.0226(9) Uani 1 1 d . . .
H2A H 0.9148 0.2196 0.5218 0.027 Uiso 1 1 calc R . .
H2B H 0.8420 0.2884 0.5388 0.027 Uiso 1 1 calc R . .
C3 C 0.7891(4) 0.13142(19) 0.58022(16) 0.0206(8) Uani 1 1 d . . .
H3A H 0.7808 0.1060 0.5466 0.025 Uiso 1 1 calc R . .
H3B H 0.7225 0.1126 0.6052 0.025 Uiso 1 1 calc R . .
C4 C 0.9306(4) 0.1187(2) 0.60311(15) 0.0209(9) Uani 1 1 d . . .
C5 C 0.4201(4) 0.0840(2) 0.66830(17) 0.0234(9) Uani 1 1 d . . .
C6 C 0.4525(4) 0.13487(19) 0.71333(16) 0.0244(9) Uani 1 1 d . . .
H6A H 0.4033 0.1211 0.7456 0.029 Uiso 1 1 calc R . .
H6B H 0.5493 0.1324 0.7214 0.029 Uiso 1 1 calc R . .
C7 C 0.3379(4) 0.2469(2) 0.73841(16) 0.0239(9) Uani 1 1 d . . .
H7A H 0.3891 0.2885 0.7470 0.029 Uiso 1 1 calc R . .
H7B H 0.3277 0.2207 0.7716 0.029 Uiso 1 1 calc R . .
C8 C 0.1983(4) 0.2680(2) 0.71919(17) 0.0257(9) Uani 1 1 d . . .
C9 C 0.4918(4) 0.2392(2) 0.66148(15) 0.0190(8) Uani 1 1 d . . .
C10 C 0.6538(4) 0.23670(18) 0.59694(15) 0.0172(8) Uani 1 1 d . . .
C11 C 0.5256(4) 0.33241(19) 0.61050(15) 0.0185(8) Uani 1 1 d . . .
C12 C 0.6827(5) 0.4523(2) 0.54148(19) 0.0315(11) Uani 1 1 d . . .
C13 C 0.3733(4) 0.4456(2) 0.67984(17) 0.0221(9) Uani 1 1 d . . .
C14 C 0.3656(4) 0.4283(2) 0.62028(16) 0.0223(9) Uani 1 1 d . . .
H14C H 0.2942 0.3943 0.6147 0.027 Uiso 1 1 calc R . .
H14D H 0.3404 0.4698 0.6005 0.027 Uiso 1 1 calc R . .
C15 C 0.5376(5) 0.4254(2) 0.54429(16) 0.0271(10) Uani 1 1 d . . .
H15C H 0.4763 0.4621 0.5330 0.033 Uiso 1 1 calc R . .
H15D H 0.5281 0.3876 0.5188 0.033 Uiso 1 1 calc R . .
O17 O -0.0082(4) 0.3399(2) 0.62929(15) 0.0500(10) Uani 1 1 d . . .
H17A H 0.052(7) 0.308(3) 0.642(2) 0.075 Uiso 1 1 d . . .
H17B H 0.029(7) 0.343(3) 0.600(2) 0.075 Uiso 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 O6 1.948(3) 4_556 ?
Zn1 O7 1.950(3) 4_556 ?
Zn1 O1 1.954(3) . ?
Zn1 O3 1.955(3) 4_456 ?
Zn2 O11 1.997(3) . ?
Zn2 O9 2.019(3) . ?
Zn2 O15 2.034(3) . ?
Zn2 O4 2.111(3) 8_765 ?
Zn2 O16 2.119(3) . ?
Zn2 N6 2.505(3) . ?
Zn3 Zn3 1.258(2) 5_766 ?
Zn3 O13 1.780(5) 5_766 ?
Zn3 O13 1.926(5) . ?
Zn3 O14 2.069(4) 5_766 ?
Zn3 O10 2.136(4) . ?
Zn3 O14 2.422(4) . ?
Zn3 H13A 2.06(6) . ?
Zn3 H13B 2.06(6) . ?
Na1 O12 2.336(4) . ?
Na1 O8 2.417(4) . ?
Na1 O5 2.426(3) 8_665 ?
Na1 O17 2.435(4) . ?
Na1 O11 2.445(3) 6_557 ?
Na1 O16 2.724(4) 1_455 ?
Na1 H17A 2.63(6) . ?
O1 C1 1.283(5) . ?
O2 C1 1.231(5) . ?
O3 C4 1.247(5) . ?
O3 Zn1 1.955(3) 4_556 ?
O4 C4 1.251(5) . ?
O4 Zn2 2.111(3) 8_755 ?
O5 C5 1.248(5) . ?
O5 Na1 2.426(3) 8_655 ?
O6 C5 1.262(5) . ?
O6 Zn1 1.948(3) 4_456 ?
O7 C8 1.265(5) . ?
O7 Zn1 1.950(3) 4_456 ?
O8 C8 1.248(5) . ?
O9 C12 1.267(6) . ?
O10 C12 1.250(5) . ?
O11 C13 1.276(5) . ?
O11 Na1 2.445(3) 6_657 ?
O12 C13 1.242(5) . ?
O13 Zn3 1.780(5) 5_766 ?
O13 H13A 1.16(7) . ?
O13 H13B 0.53(9) . ?
O14 Zn3 2.069(4) 5_766 ?
O14 H14A 0.821(10) . ?
O14 H14B 0.817(10) . ?
O15 H15A 0.827(10) . ?
O15 H15B 0.821(10) . ?
O16 Na1 2.724(4) 1_655 ?
O16 H16A 0.81(5) . ?
O16 H16B 0.77(5) . ?
N1 C10 1.349(5) . ?
N1 C2 1.456(5) . ?
N1 C3 1.469(5) . ?
N2 C9 1.333(5) . ?
N2 C10 1.352(5) . ?
N3 C11 1.329(5) . ?
N3 C9 1.337(5) . ?
N4 C11 1.340(5) . ?
N4 C10 1.354(5) . ?
N5 C9 1.370(5) . ?
N5 C6 1.445(5) . ?
N5 C7 1.459(5) . ?
N6 C11 1.392(5) . ?
N6 C15 1.468(5) . ?
N6 C14 1.481(5) . ?
C1 C2 1.515(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.519(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.504(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C15 1.514(6) . ?
C13 C14 1.513(6) . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
O17 H17A 0.90(6) . ?
O17 H17B 0.82(6) . ?

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
O6 Zn1 O7 122.61(13) 4_556 4_556 ?
O6 Zn1 O1 98.54(13) 4_556 . ?
O7 Zn1 O1 121.60(14) 4_556 . ?
O6 Zn1 O3 121.49(12) 4_556 4_456 ?
O7 Zn1 O3 90.17(13) 4_556 4_456 ?
O1 Zn1 O3 102.31(12) . 4_456 ?
O11 Zn2 O9 150.95(12) . . ?
O11 Zn2 O15 97.87(12) . . ?
O9 Zn2 O15 111.16(13) . . ?
O11 Zn2 O4 88.97(11) . 8_765 ?
O9 Zn2 O4 90.68(13) . 8_765 ?
O15 Zn2 O4 92.78(13) . 8_765 ?
O11 Zn2 O16 95.75(12) . . ?
O9 Zn2 O16 85.22(13) . . ?
O15 Zn2 O16 86.55(13) . . ?
O4 Zn2 O16 175.28(13) 8_765 . ?
O11 Zn2 N6 75.53(11) . . ?
O9 Zn2 N6 75.44(12) . . ?
O15 Zn2 N6 173.39(12) . . ?
O4 Zn2 N6 87.00(11) 8_765 . ?
O16 Zn2 N6 94.20(12) . . ?
Zn3 Zn3 O13 76.6(2) 5_766 5_766 ?
Zn3 Zn3 O13 64.0(2) 5_766 . ?
O13 Zn3 O13 140.55(12) 5_766 . ?
Zn3 Zn3 O14 90.03(17) 5_766 5_766 ?
O13 Zn3 O14 94.93(19) 5_766 5_766 ?
O13 Zn3 O14 85.46(18) . 5_766 ?
Zn3 Zn3 O10 171.07(16) 5_766 . ?
O13 Zn3 O10 95.7(2) 5_766 . ?
O13 Zn3 O10 123.6(2) . . ?
O14 Zn3 O10 95.12(18) 5_766 . ?
Zn3 Zn3 O14 58.68(14) 5_766 . ?
O13 Zn3 O14 78.81(17) 5_766 . ?
O13 Zn3 O14 80.77(16) . . ?
O14 Zn3 O14 148.70(8) 5_766 . ?
O10 Zn3 O14 115.91(15) . . ?
Zn3 Zn3 H13A 31(2) 5_766 . ?
O13 Zn3 H13A 107(2) 5_766 . ?
O13 Zn3 H13A 34(2) . . ?
O14 Zn3 H13A 94(2) 5_766 . ?
O10 Zn3 H13A 155(2) . . ?
O14 Zn3 H13A 60(2) . . ?
Zn3 Zn3 H13B 71(2) 5_766 . ?
O13 Zn3 H13B 144(2) 5_766 . ?
O13 Zn3 H13B 15(3) . . ?
O14 Zn3 H13B 99(3) 5_766 . ?
O10 Zn3 H13B 116(2) . . ?
O14 Zn3 H13B 73(3) . . ?
H13A Zn3 H13B 39.4(12) . . ?
O12 Na1 O8 80.83(12) . . ?
O12 Na1 O5 80.52(12) . 8_665 ?
O8 Na1 O5 161.35(14) . 8_665 ?
O12 Na1 O17 109.60(14) . . ?
O8 Na1 O17 83.42(13) . . ?
O5 Na1 O17 102.84(14) 8_665 . ?
O12 Na1 O11 95.85(12) . 6_557 ?
O8 Na1 O11 86.64(11) . 6_557 ?
O5 Na1 O11 95.31(11) 8_665 6_557 ?
O17 Na1 O11 150.68(15) . 6_557 ?
O12 Na1 O16 165.72(13) . 1_455 ?
O8 Na1 O16 109.46(12) . 1_455 ?
O5 Na1 O16 88.91(11) 8_665 1_455 ?
O17 Na1 O16 63.28(12) . 1_455 ?
O11 Na1 O16 94.66(12) 6_557 1_455 ?
O12 Na1 H17A 99.6(15) . . ?
O8 Na1 H17A 64.1(14) . . ?
O5 Na1 H17A 119.3(14) 8_665 . ?
O17 Na1 H17A 20.1(14) . . ?
O11 Na1 H17A 143.8(14) 6_557 . ?
O16 Na1 H17A 77.1(15) 1_455 . ?
C1 O1 Zn1 125.2(3) . . ?
C4 O3 Zn1 132.7(3) . 4_556 ?
C4 O4 Zn2 138.8(3) . 8_755 ?
C5 O5 Na1 130.6(3) . 8_655 ?
C5 O6 Zn1 133.4(3) . 4_456 ?
C8 O7 Zn1 135.2(3) . 4_456 ?
C8 O8 Na1 126.3(3) . . ?
C12 O9 Zn2 118.9(3) . . ?
C12 O10 Zn3 108.9(3) . . ?
C13 O11 Zn2 117.8(3) . . ?
C13 O11 Na1 122.1(3) . 6_657 ?
Zn2 O11 Na1 117.74(13) . 6_657 ?
C13 O12 Na1 143.8(3) . . ?
Zn3 O13 Zn3 39.45(12) 5_766 . ?
Zn3 O13 H13A 41(3) 5_766 . ?
Zn3 O13 H13A 79(3) . . ?
Zn3 O13 H13B 111(8) 5_766 . ?
Zn3 O13 H13B 98(8) . . ?
H13A O13 H13B 104(8) . . ?
Zn3 O14 Zn3 31.30(8) 5_766 . ?
Zn3 O14 H14A 136(4) 5_766 . ?
Zn3 O14 H14A 116(2) . . ?
Zn3 O14 H14B 84(3) 5_766 . ?
Zn3 O14 H14B 116(3) . . ?
H14A O14 H14B 116(2) . . ?
Zn2 O15 H15A 101(3) . . ?
Zn2 O15 H15B 108(4) . . ?
H15A O15 H15B 114.0(19) . . ?
Zn2 O16 Na1 116.52(14) . 1_655 ?
Zn2 O16 H16A 107(4) . . ?
Na1 O16 H16A 116(4) 1_655 . ?
Zn2 O16 H16B 120(4) . . ?
Na1 O16 H16B 71(4) 1_655 . ?
H16A O16 H16B 122(5) . . ?
C10 N1 C2 119.3(3) . . ?
C10 N1 C3 121.6(3) . . ?
C2 N1 C3 119.0(3) . . ?
C9 N2 C10 114.1(3) . . ?
C11 N3 C9 112.9(3) . . ?
C11 N4 C10 113.9(3) . . ?
C9 N5 C6 118.5(3) . . ?
C9 N5 C7 118.7(3) . . ?
C6 N5 C7 120.0(3) . . ?
C11 N6 C15 116.6(3) . . ?
C11 N6 C14 116.0(3) . . ?
C15 N6 C14 117.9(3) . . ?
C11 N6 Zn2 106.4(2) . . ?
C15 N6 Zn2 98.9(2) . . ?
C14 N6 Zn2 95.9(2) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 113.2(4) . . ?
N1 C2 C1 115.2(3) . . ?
N1 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 C4 115.4(3) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 O4 123.0(4) . . ?
O3 C4 C3 117.9(3) . . ?
O4 C4 C3 118.8(4) . . ?
O5 C5 O6 122.6(4) . . ?
O5 C5 C6 116.9(4) . . ?
O6 C5 C6 120.4(4) . . ?
N5 C6 C5 113.5(3) . . ?
N5 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N5 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N5 C7 C8 115.4(3) . . ?
N5 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N5 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
O8 C8 O7 122.2(4) . . ?
O8 C8 C7 117.4(4) . . ?
O7 C8 C7 120.4(4) . . ?
N2 C9 N3 127.2(4) . . ?
N2 C9 N5 116.6(3) . . ?
N3 C9 N5 116.1(3) . . ?
N1 C10 N2 118.9(3) . . ?
N1 C10 N4 116.6(3) . . ?
N2 C10 N4 124.6(4) . . ?
N3 C11 N4 127.2(3) . . ?
N3 C11 N6 116.2(3) . . ?
N4 C11 N6 116.5(3) . . ?
O10 C12 O9 123.5(5) . . ?
O10 C12 C15 115.9(4) . . ?
O9 C12 C15 120.6(4) . . ?
O12 C13 O11 123.5(4) . . ?
O12 C13 C14 116.5(4) . . ?
O11 C13 C14 119.9(4) . . ?
N6 C14 C13 113.6(3) . . ?
N6 C14 H14C 108.8 . . ?
C13 C14 H14C 108.8 . . ?
N6 C14 H14D 108.8 . . ?
C13 C14 H14D 108.8 . . ?
H14C C14 H14D 107.7 . . ?
N6 C15 C12 114.7(3) . . ?
N6 C15 H15C 108.6 . . ?
C12 C15 H15C 108.6 . . ?
N6 C15 H15D 108.6 . . ?
C12 C15 H15D 108.6 . . ?
H15C C15 H15D 107.6 . . ?
Na1 O17 H17A 92(4) . . ?
Na1 O17 H17B 124(5) . . ?
H17A O17 H17B 94(5) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.107
