# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1841357'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 N12 O16 P4 Zn3'
_chemical_formula_weight         1260.80

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9781(10)
_cell_length_b                   14.0982(11)
_cell_length_c                   16.9572(13)
_cell_angle_alpha                105.647(7)
_cell_angle_beta                 108.800(8)
_cell_angle_gamma                100.832(7)
_cell_volume                     2281.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      2.6970
_cell_measurement_theta_max      27.4800

_exptl_crystal_description       rod-shape
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12010
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8037
_reflns_number_gt                5565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8037
_refine_ls_number_parameters     679
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2697(5) 1.1132(4) 0.1044(4) 0.0207(12) Uani 1 1 d D . . . .
C2 C 0.3633(6) 1.1958(5) 0.1939(4) 0.0322(15) Uani 1 1 d . . . . .
H2A H 0.421330 1.248304 0.184933 0.048 Uiso 1 1 calc R U . . .
H2B H 0.417101 1.165236 0.230396 0.048 Uiso 1 1 calc R U . . .
H2C H 0.310776 1.226195 0.222986 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3503(5) 0.6388(5) 0.1277(4) 0.0228(13) Uani 1 1 d . . . . .
C4 C 0.4502(6) 0.6195(5) 0.0872(5) 0.0377(17) Uani 1 1 d . . . . .
H4A H 0.516101 0.683816 0.102088 0.057 Uiso 1 1 calc R U . . .
H4B H 0.404125 0.588100 0.023551 0.057 Uiso 1 1 calc R U . . .
H4C H 0.494444 0.574117 0.109856 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2301(5) 0.8063(5) -0.2112(4) 0.0271(14) Uani 1 1 d . . . . .
H5 H 0.307336 0.838360 -0.158884 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2422(5) 0.7584(5) -0.2888(4) 0.0294(15) Uani 1 1 d . . . . .
H6 H 0.327021 0.758524 -0.288639 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1294(5) 0.7098(5) -0.3672(4) 0.0220(13) Uani 1 1 d . . . . .
C8 C 0.0054(6) 0.7139(5) -0.3645(4) 0.0278(14) Uani 1 1 d . . . . .
H8 H -0.073005 0.684066 -0.416187 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0003(5) 0.7627(5) -0.2843(4) 0.0302(15) Uani 1 1 d . . . . .
H9 H -0.083291 0.763940 -0.282661 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6339(6) 0.6317(5) -0.4504(5) 0.0406(17) Uani 1 1 d . . . . .
H10 H 0.703729 0.640270 -0.397804 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5084(6) 0.6299(5) -0.4494(4) 0.0337(15) Uani 1 1 d . . . . .
H11 H 0.495725 0.639610 -0.396462 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4024(6) 0.6137(5) -0.5266(4) 0.0287(14) Uani 1 1 d . . . . .
C13 C 0.4263(6) 0.6014(5) -0.6032(4) 0.0357(16) Uani 1 1 d . . . . .
H13 H 0.357635 0.588937 -0.657638 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5573(7) 0.6087(6) -0.5952(5) 0.0430(18) Uani 1 1 d . . . . .
H14 H 0.574548 0.603797 -0.646161 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1972(7) 0.4218(5) -0.8350(4) 0.0398(17) Uani 1 1 d . . . . .
H15 H -0.193241 0.390883 -0.889563 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0773(6) 0.4672(5) -0.7612(4) 0.0331(15) Uani 1 1 d . . . . .
H16 H 0.004477 0.466416 -0.766117 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0818(5) 0.5138(5) -0.6799(4) 0.0234(13) Uani 1 1 d . . . . .
C18 C -0.2075(6) 0.5111(5) -0.6768(4) 0.0325(15) Uani 1 1 d . . . . .
H18 H -0.215222 0.541072 -0.623269 0.039 Uiso 1 1 calc R U . . .
C19 C -0.3193(6) 0.4630(5) -0.7547(5) 0.0409(17) Uani 1 1 d . . . . .
H19 H -0.402736 0.461048 -0.751574 0.049 Uiso 1 1 calc R U . . .
C20 C 0.1398(5) 0.6579(4) -0.4509(4) 0.0221(13) Uani 1 1 d . . . . .
C21 C 0.2660(6) 0.6108(5) -0.5273(4) 0.0284(14) Uani 1 1 d . . . . .
C22 C 0.0408(5) 0.5659(5) -0.5980(4) 0.0223(13) Uani 1 1 d . . . . .
C23 C 0.7730(5) 0.9231(5) 0.1818(4) 0.0265(14) Uani 1 1 d . . . . .
H23 H 0.782149 0.893425 0.128750 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8868(5) 0.9743(5) 0.2571(4) 0.0235(13) Uani 1 1 d . . . . .
H24 H 0.971644 0.978998 0.255678 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8736(5) 1.0196(4) 0.3365(4) 0.0196(12) Uani 1 1 d . . . . .
C26 C 0.7421(5) 1.0089(5) 0.3350(4) 0.0254(14) Uani 1 1 d . . . . .
H26 H 0.729498 1.036877 0.387011 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6347(6) 0.9568(5) 0.2562(4) 0.0283(14) Uani 1 1 d . . . . .
H27 H 0.548317 0.951250 0.255141 0.034 Uiso 1 1 calc R U . . .
C28 C 1.5040(6) 1.1104(6) 0.4224(5) 0.0424(18) Uani 1 1 d . . . . .
H28 H 1.518861 1.102462 0.370392 0.051 Uiso 1 1 calc R U . . .
C29 C 1.3756(6) 1.1095(5) 0.4183(4) 0.0311(15) Uani 1 1 d . . . . .
H29 H 1.306199 1.098409 0.364609 0.037 Uiso 1 1 calc R U . . .
C30 C 1.3532(5) 1.1254(5) 0.4958(4) 0.0252(14) Uani 1 1 d . . . . .
C31 C 1.4580(6) 1.1373(5) 0.5712(4) 0.0322(15) Uani 1 1 d . . . . .
H31 H 1.446959 1.148074 0.624745 0.039 Uiso 1 1 calc R U . . .
C32 C 1.5801(6) 1.1333(6) 0.5677(5) 0.0442(19) Uani 1 1 d . . . . .
H32 H 1.649290 1.138914 0.619512 0.053 Uiso 1 1 calc R U . . .
C33 C 1.1560(6) 1.3134(5) 0.8058(4) 0.0269(14) Uani 1 1 d . . . . .
H33 H 1.230378 1.348372 0.859479 0.032 Uiso 1 1 calc R U . . .
C34 C 1.1770(5) 1.2690(5) 0.7307(4) 0.0262(14) Uani 1 1 d . . . . .
H34 H 1.264238 1.274290 0.733609 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0683(5) 1.2168(4) 0.6512(4) 0.0205(12) Uani 1 1 d . . . . .
C36 C 0.9413(6) 1.2092(5) 0.6495(4) 0.0359(16) Uani 1 1 d . . . . .
H36 H 0.865435 1.172948 0.596890 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9289(6) 1.2562(6) 0.7271(4) 0.0430(19) Uani 1 1 d . . . . .
H37 H 0.842397 1.251419 0.725445 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9920(5) 1.0752(5) 0.4205(4) 0.0220(13) Uani 1 1 d . . . . .
C39 C 1.2167(5) 1.1246(5) 0.4946(4) 0.0239(13) Uani 1 1 d . . . . .
C40 C 1.0842(5) 1.1654(4) 0.5669(4) 0.0208(13) Uani 1 1 d . . . . .
N1 N 0.1096(4) 0.8081(4) -0.2087(3) 0.0228(11) Uani 1 1 d . . . . .
N2 N 0.6595(5) 0.6218(5) -0.5228(4) 0.0435(15) Uani 1 1 d . . . . .
N3 N -0.3190(5) 0.4191(5) -0.8337(3) 0.0409(14) Uani 1 1 d . . . . .
N4 N 0.2617(4) 0.6578(4) -0.4488(3) 0.0302(12) Uani 1 1 d . . . . .
N5 N 0.1605(4) 0.5629(4) -0.6035(3) 0.0262(11) Uani 1 1 d . . . . .
N6 N 0.0263(4) 0.6120(4) -0.5245(3) 0.0264(12) Uani 1 1 d . . . . .
N7 N 0.6480(4) 0.9133(4) 0.1801(3) 0.0213(11) Uani 1 1 d . . . . .
N8 N 1.6058(5) 1.1218(5) 0.4944(4) 0.0439(15) Uani 1 1 d . . . . .
N9 N 1.0325(4) 1.3082(4) 0.8048(3) 0.0262(11) Uani 1 1 d . . . . .
N10 N 1.2098(4) 1.1701(4) 0.5725(3) 0.0262(12) Uani 1 1 d . . . . .
N11 N 0.9728(4) 1.1191(4) 0.4934(3) 0.0253(11) Uani 1 1 d . . . . .
N12 N 1.1119(4) 1.0767(4) 0.4173(3) 0.0270(12) Uani 1 1 d . . . . .
O1 O 0.4529(4) 1.0110(3) 0.1064(2) 0.0250(9) Uani 1 1 d . . . . .
O2 O 0.2687(3) 0.9737(3) -0.0426(2) 0.0248(9) Uani 1 1 d . . . . .
O3 O 0.4490(3) 1.1432(3) 0.0312(3) 0.0250(9) Uani 1 1 d . . . . .
O4 O 0.0757(3) 0.9254(3) 0.0354(2) 0.0227(9) Uani 1 1 d . . . . .
O5 O 0.0593(3) 1.0735(3) 0.1519(2) 0.0202(9) Uani 1 1 d . . . . .
O6 O 0.2331(4) 0.9888(3) 0.1984(2) 0.0262(9) Uani 1 1 d D . . . .
H6A H 0.266491 0.934674 0.191653 0.031 Uiso 1 1 d DR U . . .
O7 O 0.1192(3) 0.6865(3) 0.0465(3) 0.0242(9) Uani 1 1 d . . . . .
O8 O 0.3292(4) 0.7694(3) 0.0340(2) 0.0281(10) Uani 1 1 d . . . . .
O9 O 0.3091(4) 0.8225(3) 0.1833(2) 0.0287(10) Uani 1 1 d . . . . .
O10 O 0.1226(4) 0.5368(3) 0.1373(3) 0.0299(10) Uani 1 1 d . . . . .
O11 O 0.1692(4) 0.4653(3) -0.0019(3) 0.0292(10) Uani 1 1 d . . . . .
O12 O 0.2994(4) 0.4502(3) 0.1430(3) 0.0344(11) Uani 1 1 d D . . . .
H12A H 0.341589 0.416743 0.111588 0.052 Uiso 1 1 d DR U . . .
O13 O 0.1963(3) 1.1643(3) 0.0507(3) 0.0260(10) Uani 1 1 d . . . . .
H13A H 0.249711 1.207953 0.044474 0.039 Uiso 1 1 calc R U . . .
O14 O 0.4210(6) 0.6770(4) 0.2241(3) 0.0576(15) Uani 1 1 d . . . . .
H14A H 0.410537 0.732789 0.245636 0.086 Uiso 1 1 calc R U . . .
O15 O -0.0052(4) 0.7314(3) -0.0993(3) 0.0349(11) Uani 1 1 d . . . . .
O16 O 0.4027(4) 0.3415(3) 0.0512(3) 0.0429(12) Uani 1 1 d D . . . .
H16A H 0.421039 0.279516 0.042550 0.052 Uiso 1 1 d DR U . . .
H18A H 0.487752 0.367487 0.092952 0.052 Uiso 1 1 d DR U . . .
P1 P 0.36580(13) 1.05500(12) 0.04573(10) 0.0187(3) Uani 1 1 d . . . . .
P2 P 0.14892(13) 1.01781(12) 0.12006(9) 0.0182(3) Uani 1 1 d D . . . .
P3 P 0.27204(14) 0.73757(12) 0.09673(10) 0.0215(3) Uani 1 1 d . . . . .
P4 P 0.22456(14) 0.51690(12) 0.09832(10) 0.0229(3) Uani 1 1 d D . . . .
Zn1 Zn 0.48446(6) 0.87984(5) 0.06288(4) 0.02035(17) Uani 1 1 d . . . . .
Zn2 Zn 0.08829(6) 0.87881(5) -0.08854(4) 0.02023(17) Uani 1 1 d . . . . .
Zn3 Zn 0.00418(6) 0.61370(5) 0.09033(4) 0.02374(18) 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
C1 O13 1.448(6) . ?
C1 C2 1.520(8) . ?
C1 P1 1.827(5) . ?
C1 P2 1.841(5) . ?
C3 O14 1.454(7) . ?
C3 C4 1.499(7) . ?
C3 P4 1.819(6) . ?
C3 P3 1.873(6) . ?
C5 N1 1.342(6) . ?
C5 C6 1.368(8) . ?
C6 C7 1.378(8) . ?
C7 C8 1.388(7) . ?
C7 C20 1.463(7) . ?
C8 C9 1.373(8) . ?
C9 N1 1.330(7) . ?
C10 N2 1.323(8) . ?
C10 C11 1.379(8) . ?
C11 C12 1.370(8) . ?
C12 C13 1.380(8) . ?
C12 C21 1.487(7) . ?
C13 C14 1.381(8) . ?
C14 N2 1.308(8) . ?
C15 N3 1.337(8) . ?
C15 C16 1.377(8) . ?
C16 C17 1.378(8) . ?
C17 C18 1.392(7) . ?
C17 C22 1.468(8) . ?
C18 C19 1.368(9) . ?
C19 N3 1.317(8) . ?
C20 N4 1.326(7) . ?
C20 N6 1.337(7) . ?
C21 N5 1.318(7) . ?
C21 N4 1.338(7) . ?
C22 N6 1.316(7) . ?
C22 N5 1.355(7) . ?
C23 N7 1.343(6) . ?
C23 C24 1.360(8) . ?
C24 C25 1.391(7) . ?
C25 C26 1.414(7) . ?
C25 C38 1.468(7) . ?
C26 C27 1.358(8) . ?
C27 N7 1.340(7) . ?
C28 N8 1.308(8) . ?
C28 C29 1.385(8) . ?
C29 C30 1.382(7) . ?
C30 C31 1.360(8) . ?
C30 C39 1.489(7) . ?
C31 C32 1.372(8) . ?
C32 N8 1.335(8) . ?
C33 N9 1.338(7) . ?
C33 C34 1.372(8) . ?
C34 C35 1.371(8) . ?
C35 C36 1.369(7) . ?
C35 C40 1.499(7) . ?
C36 C37 1.367(8) . ?
C37 N9 1.330(8) . ?
C38 N11 1.326(7) . ?
C38 N12 1.332(6) . ?
C39 N12 1.325(7) . ?
C39 N10 1.338(7) . ?
C40 N11 1.325(7) . ?
C40 N10 1.340(6) . ?
N1 Zn2 2.122(5) . ?
N7 Zn1 2.066(4) . ?
N9 Zn3 2.027(5) 2_676 ?
O1 P1 1.514(4) . ?
O1 Zn1 1.937(4) . ?
O2 P1 1.510(4) . ?
O2 Zn2 1.941(3) . ?
O3 P1 1.525(4) . ?
O3 Zn1 1.935(3) 2_675 ?
O4 P2 1.503(4) . ?
O4 Zn2 2.084(3) . ?
O5 P2 1.510(4) . ?
O5 Zn2 1.977(3) 2_575 ?
O6 P2 1.559(3) . ?
O7 P3 1.534(4) . ?
O7 Zn3 1.931(3) . ?
O8 P3 1.520(3) . ?
O8 Zn1 1.903(4) . ?
O9 P3 1.497(4) . ?
O10 P4 1.505(4) . ?
O10 Zn3 1.956(4) . ?
O11 P4 1.513(4) . ?
O11 Zn3 1.890(4) 2_565 ?
O12 P4 1.552(4) . ?
O15 Zn2 2.068(4) . ?

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
O13 C1 C2 107.1(5) . . ?
O13 C1 P1 106.7(3) . . ?
C2 C1 P1 110.9(4) . . ?
O13 C1 P2 109.0(3) . . ?
C2 C1 P2 109.8(3) . . ?
P1 C1 P2 113.0(3) . . ?
O14 C3 C4 108.1(5) . . ?
O14 C3 P4 106.2(4) . . ?
C4 C3 P4 109.4(4) . . ?
O14 C3 P3 108.1(4) . . ?
C4 C3 P3 112.6(4) . . ?
P4 C3 P3 112.2(3) . . ?
N1 C5 C6 121.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 C8 117.6(5) . . ?
C6 C7 C20 121.3(5) . . ?
C8 C7 C20 121.0(5) . . ?
C9 C8 C7 119.0(5) . . ?
N1 C9 C8 122.9(5) . . ?
N2 C10 C11 123.0(6) . . ?
C12 C11 C10 119.8(6) . . ?
C11 C12 C13 118.1(5) . . ?
C11 C12 C21 120.8(5) . . ?
C13 C12 C21 121.1(5) . . ?
C12 C13 C14 116.8(6) . . ?
N2 C14 C13 126.2(6) . . ?
N3 C15 C16 124.7(6) . . ?
C15 C16 C17 118.2(6) . . ?
C16 C17 C18 118.1(5) . . ?
C16 C17 C22 122.2(5) . . ?
C18 C17 C22 119.7(5) . . ?
C19 C18 C17 118.0(6) . . ?
N3 C19 C18 125.6(6) . . ?
N4 C20 N6 124.0(5) . . ?
N4 C20 C7 117.8(5) . . ?
N6 C20 C7 118.2(5) . . ?
N5 C21 N4 125.5(5) . . ?
N5 C21 C12 118.4(5) . . ?
N4 C21 C12 116.1(5) . . ?
N6 C22 N5 124.8(5) . . ?
N6 C22 C17 117.6(5) . . ?
N5 C22 C17 117.6(5) . . ?
N7 C23 C24 123.3(5) . . ?
C23 C24 C25 118.6(5) . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 C38 121.5(5) . . ?
C26 C25 C38 120.2(5) . . ?
C27 C26 C25 118.8(5) . . ?
N7 C27 C26 122.7(5) . . ?
N8 C28 C29 124.7(6) . . ?
C30 C29 C28 118.4(6) . . ?
C31 C30 C29 117.6(5) . . ?
C31 C30 C39 122.0(5) . . ?
C29 C30 C39 120.3(5) . . ?
C30 C31 C32 119.5(6) . . ?
N8 C32 C31 124.0(6) . . ?
N9 C33 C34 122.4(5) . . ?
C35 C34 C33 119.4(5) . . ?
C36 C35 C34 118.8(5) . . ?
C36 C35 C40 119.0(5) . . ?
C34 C35 C40 122.1(5) . . ?
C37 C36 C35 118.2(6) . . ?
N9 C37 C36 124.2(5) . . ?
N11 C38 N12 124.9(5) . . ?
N11 C38 C25 118.6(5) . . ?
N12 C38 C25 116.5(5) . . ?
N12 C39 N10 125.3(5) . . ?
N12 C39 C30 117.7(5) . . ?
N10 C39 C30 117.0(5) . . ?
N11 C40 N10 125.6(5) . . ?
N11 C40 C35 117.3(5) . . ?
N10 C40 C35 117.1(5) . . ?
C9 N1 C5 118.5(5) . . ?
C9 N1 Zn2 119.3(4) . . ?
C5 N1 Zn2 122.2(4) . . ?
C14 N2 C10 116.0(5) . . ?
C19 N3 C15 115.3(6) . . ?
C20 N4 C21 115.4(5) . . ?
C21 N5 C22 114.2(5) . . ?
C22 N6 C20 116.0(5) . . ?
C27 N7 C23 118.4(5) . . ?
C27 N7 Zn1 116.9(3) . . ?
C23 N7 Zn1 121.4(4) . . ?
C28 N8 C32 115.7(5) . . ?
C37 N9 C33 116.9(5) . . ?
C37 N9 Zn3 118.6(4) . 2_676 ?
C33 N9 Zn3 124.2(4) . 2_676 ?
C39 N10 C40 113.9(5) . . ?
C40 N11 C38 115.0(5) . . ?
C39 N12 C38 115.3(5) . . ?
P1 O1 Zn1 122.9(2) . . ?
P1 O2 Zn2 136.1(2) . . ?
P1 O3 Zn1 122.4(2) . 2_675 ?
P2 O4 Zn2 135.2(2) . . ?
P2 O5 Zn2 131.4(2) . 2_575 ?
P3 O7 Zn3 124.8(2) . . ?
P3 O8 Zn1 128.3(2) . . ?
P4 O10 Zn3 118.1(2) . . ?
P4 O11 Zn3 134.0(2) . 2_565 ?
O2 P1 O1 112.8(2) . . ?
O2 P1 O3 110.4(2) . . ?
O1 P1 O3 112.5(2) . . ?
O2 P1 C1 109.0(2) . . ?
O1 P1 C1 106.5(2) . . ?
O3 P1 C1 105.4(2) . . ?
O4 P2 O5 114.8(2) . . ?
O4 P2 O6 111.9(2) . . ?
O5 P2 O6 106.9(2) . . ?
O4 P2 C1 109.8(2) . . ?
O5 P2 C1 106.6(2) . . ?
O6 P2 C1 106.4(2) . . ?
O9 P3 O8 114.3(2) . . ?
O9 P3 O7 113.0(2) . . ?
O8 P3 O7 108.8(2) . . ?
O9 P3 C3 105.1(2) . . ?
O8 P3 C3 106.9(2) . . ?
O7 P3 C3 108.4(2) . . ?
O10 P4 O11 115.9(2) . . ?
O10 P4 O12 107.9(2) . . ?
O11 P4 O12 109.5(2) . . ?
O10 P4 C3 109.3(3) . . ?
O11 P4 C3 107.2(2) . . ?
O12 P4 C3 106.9(2) . . ?
O8 Zn1 O3 111.04(16) . 2_675 ?
O8 Zn1 O1 109.86(16) . . ?
O3 Zn1 O1 118.67(15) 2_675 . ?
O8 Zn1 N7 117.56(16) . . ?
O3 Zn1 N7 106.49(16) 2_675 . ?
O1 Zn1 N7 92.37(17) . . ?
O2 Zn2 O5 115.47(16) . 2_575 ?
O2 Zn2 O15 139.36(16) . . ?
O5 Zn2 O15 105.05(15) 2_575 . ?
O2 Zn2 O4 92.43(14) . . ?
O5 Zn2 O4 97.21(14) 2_575 . ?
O15 Zn2 O4 85.16(15) . . ?
O2 Zn2 N1 89.40(16) . . ?
O5 Zn2 N1 91.29(15) 2_575 . ?
O15 Zn2 N1 86.73(17) . . ?
O4 Zn2 N1 169.52(16) . . ?
O11 Zn3 O7 113.45(16) 2_565 . ?
O11 Zn3 O10 116.66(18) 2_565 . ?
O7 Zn3 O10 97.73(14) . . ?
O11 Zn3 N9 104.20(18) 2_565 2_676 ?
O7 Zn3 N9 120.34(18) . 2_676 ?
O10 Zn3 N9 104.73(17) . 2_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O13 H13A O3 0.82 2.57 2.957(5) 110.0 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C16 H16 O10 0.93 2.67 3.358(6) 131.7 1_554
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C16 H16 O10 0.93 2.67 3.358(6) 131.7 1_554
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O3 0.82 2.57 2.957(5) 110.0 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656

_refine_diff_density_max         1.637
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.116



