# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1479696'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C120 H144 N48 O12 P8 S8 Zn6 12+), 12(N O3 1+), 26(H2 O)'

_chemical_formula_sum            'C120 H196 N60 O74 P8 S8 Zn6'
_chemical_formula_weight         4559.82

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'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'

_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'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.0961(9)
_cell_length_b                   21.0961(9)
_cell_length_c                   24.0305(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10694.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.69

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             4712
_exptl_transmission_factor_min   0.6442
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            81992
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.569
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8788
_reflns_number_gt                7354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refined as a 2-component inversion twin.The disordered parts of nitrates and solvates were refined isotropically. The occupancy factors of the disordered part is 50% due to the 2-fold rotation symmetry relating the two sites. RIGU restraints were applied to the ordered and SIMU restraints to the disordered nitrate ions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1650P)²+31.4344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_number_reflns         8788
_refine_ls_number_parameters     621
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.2160
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.089
_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
Zn1 Zn 0.5000 0.5000 0.76138(14) 0.0600(8) Uani 1 4 d S T P . .
Zn2 Zn 0.53387(4) 0.81832(4) 0.48973(7) 0.0399(3) Uani 1 1 d . . . . .
Zn3 Zn 0.5000 0.5000 0.21427(13) 0.0543(7) Uani 1 4 d S T P . .
O1 O 0.5000 0.5000 0.6624(8) 0.064(5) Uani 1 4 d S T P . .
O2 O 0.5000 0.5000 0.8487(11) 0.127(11) Uani 1 4 d S T P . .
O3 O 0.5192(3) 0.7043(3) 0.4882(5) 0.0475(15) Uani 1 1 d . . . . .
O4 O 0.5478(3) 0.9174(3) 0.4909(5) 0.0539(16) Uani 1 1 d . . . . .
O5 O 0.5000 0.5000 0.3156(7) 0.048(4) Uani 1 4 d S T P . .
O6 O 0.5000 0.5000 0.1283(10) 0.083(6) Uani 1 4 d S T P . .
P1 P 0.68181(14) 0.64284(13) 0.62890(14) 0.0438(7) Uani 1 1 d . . . . .
P2 P 0.35573(12) 0.67951(13) 0.35007(13) 0.0411(7) Uani 1 1 d . . . . .
S1 S 0.62490(15) 0.59651(14) 0.58000(14) 0.0511(7) Uani 1 1 d . . . . .
S2 S 0.40413(13) 0.62189(14) 0.39686(14) 0.0496(7) Uani 1 1 d . . . . .
N1 N 0.6477(5) 0.6995(4) 0.6665(4) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.6528 0.6967 0.7027 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6123(5) 0.7505(4) 0.6480(5) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.5920(4) 0.7575(4) 0.5933(5) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.6031 0.7260 0.5668 0.050 Uiso 1 1 calc R U . . .
N13 N 0.5570(4) 0.8075(4) 0.5764(4) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.5400(7) 0.8502(6) 0.6112(7) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.5133 0.8838 0.5992 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5604(9) 0.8479(6) 0.6673(7) 0.081(5) Uani 1 1 d . . . . .
H15 H 0.5482 0.8803 0.6926 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5972(8) 0.7995(6) 0.6848(6) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.6128 0.7988 0.7219 0.083 Uiso 1 1 calc R U . . .
N2 N 0.7174(4) 0.5983(5) 0.6778(4) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.7590 0.6013 0.6789 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6920(5) 0.5591(5) 0.7150(5) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.6267(5) 0.5492(5) 0.7200(5) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.5995 0.5716 0.6954 0.063 Uiso 1 1 calc R U . . .
N23 N 0.6001(5) 0.5104(5) 0.7570(5) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.6392(8) 0.4789(7) 0.7909(7) 0.067(4) Uani 1 1 d . . . . .
H24 H 0.6210 0.4518 0.8180 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7027(8) 0.4831(7) 0.7891(8) 0.079(5) Uani 1 1 d . . . . .
H25 H 0.7281 0.4582 0.8133 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7307(6) 0.5240(6) 0.7516(6) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.7755 0.5286 0.7505 0.079 Uiso 1 1 calc R U . . .
N3 N 0.7410(5) 0.6793(4) 0.5978(5) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.7443 0.7203 0.6040 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7866(5) 0.6527(5) 0.5627(5) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.7846(5) 0.5903(5) 0.5458(5) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.7510 0.5645 0.5592 0.058 Uiso 1 1 calc R U . . .
N33 N 0.8272(4) 0.5638(4) 0.5115(4) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.8742(5) 0.5987(5) 0.4932(7) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.9044 0.5803 0.4688 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8811(6) 0.6628(5) 0.5089(7) 0.070(4) Uani 1 1 d . . . . .
H35 H 0.9161 0.6867 0.4956 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8376(6) 0.6904(5) 0.5431(6) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.8413 0.7336 0.5536 0.072 Uiso 1 1 calc R U . . .
N4 N 0.3978(4) 0.7303(5) 0.3129(4) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.3899 0.7311 0.2769 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4445(5) 0.7720(5) 0.3318(5) 0.047(2) Uani 1 1 d . . . . .
C42 C 0.4623(5) 0.7765(5) 0.3856(5) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.4406 0.7511 0.4121 0.060 Uiso 1 1 calc R U . . .
N43 N 0.5091(4) 0.8150(3) 0.4042(4) 0.0428(19) Uani 1 1 d . . . . .
C44 C 0.5393(5) 0.8509(5) 0.3658(6) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.5732 0.8772 0.3777 0.056 Uiso 1 1 calc R U . . .
C45 C 0.5230(5) 0.8509(5) 0.3105(6) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.5438 0.8783 0.2849 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4762(6) 0.8106(5) 0.2931(6) 0.055(3) Uani 1 1 d . . . . .
H46 H 0.4650 0.8087 0.2548 0.066 Uiso 1 1 calc R U . . .
N5 N 0.3099(4) 0.6446(4) 0.3037(4) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.2694 0.6547 0.3047 0.053 Uiso 1 1 calc R U . . .
C51 C 0.3275(5) 0.6012(5) 0.2633(5) 0.049(3) Uani 1 1 d . . . . .
C52 C 0.3883(5) 0.5774(5) 0.2582(5) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.4198 0.5925 0.2831 0.059 Uiso 1 1 calc R U . . .
N53 N 0.4053(4) 0.5335(4) 0.2196(5) 0.054(2) Uani 1 1 d . . . . .
C54 C 0.3619(7) 0.5118(8) 0.1835(7) 0.072(4) Uani 1 1 d . . . . .
H54 H 0.3732 0.4807 0.1566 0.086 Uiso 1 1 calc R U . . .
C55 C 0.2983(8) 0.5357(8) 0.1858(8) 0.082(5) Uani 1 1 d . . . . .
H55 H 0.2671 0.5206 0.1605 0.098 Uiso 1 1 calc R U . . .
C56 C 0.2833(6) 0.5792(7) 0.2236(7) 0.072(4) Uani 1 1 d . . . . .
H56 H 0.2415 0.5961 0.2240 0.086 Uiso 1 1 calc R U . . .
N6 N 0.3063(4) 0.7267(4) 0.3842(4) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.3101 0.7675 0.3775 0.053 Uiso 1 1 calc R U . . .
C61 C 0.2591(4) 0.7094(4) 0.4224(4) 0.040(2) Uani 1 1 d . . . . .
C62 C 0.2438(4) 0.6463(4) 0.4330(5) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.2649 0.6140 0.4126 0.047 Uiso 1 1 calc R U . . .
N63 N 0.2004(4) 0.6298(4) 0.4711(4) 0.042(2) Uani 1 1 d . . . . .
C64 C 0.1703(5) 0.6768(5) 0.4995(5) 0.051(3) Uani 1 1 d . . . . .
H64 H 0.1399 0.6656 0.5270 0.062 Uiso 1 1 calc R U . . .
C65 C 0.1823(5) 0.7403(4) 0.4900(7) 0.058(2) Uani 1 1 d . . . . .
H65 H 0.1599 0.7720 0.5101 0.069 Uiso 1 1 calc R U . . .
C66 C 0.2266(5) 0.7569(5) 0.4515(6) 0.055(3) Uani 1 1 d . . . . .
H66 H 0.2354 0.8003 0.4444 0.066 Uiso 1 1 calc R U . . .
N10 N 0.3240(6) 0.7349(8) 0.1759(6) 0.109(4) Uani 1 1 d D U . . .
O11 O 0.3078(7) 0.7253(9) 0.1268(6) 0.135(5) Uani 1 1 d D U . . .
O12 O 0.2807(6) 0.7430(8) 0.2116(7) 0.132(5) Uani 1 1 d D U . . .
O13 O 0.3792(5) 0.7385(8) 0.1932(5) 0.112(4) Uani 1 1 d D U . . .
N20 N 0.6141(11) 1.0101(14) 0.6111(10) 0.093(7) Uiso 0.5 1 d D U P A -1
O21 O 0.6454(12) 1.0373(12) 0.6479(10) 0.103(7) Uiso 0.5 1 d D U P A -1
O22 O 0.5544(12) 1.0172(18) 0.6135(15) 0.143(11) Uiso 0.5 1 d D U P A -1
O23 O 0.6347(10) 0.9802(10) 0.5698(9) 0.083(6) Uiso 0.5 1 d D U P A -1
N30 N 0.5976(7) 1.0358(8) 0.3269(7) 0.044(4) Uiso 0.5 1 d D U P B -1
O31 O 0.6277(12) 1.0544(13) 0.2875(10) 0.106(7) Uiso 0.5 1 d D U P B -1
O32 O 0.6098(14) 1.0542(14) 0.3746(9) 0.120(8) Uiso 0.5 1 d D U P B -1
O33 O 0.5489(11) 1.0018(12) 0.3223(12) 0.109(7) Uiso 0.5 1 d D U P B -1
N40 N 0.3055(13) 1.0494(19) 0.4152(11) 0.127(10) Uiso 0.5 1 d D U P C -1
O41 O 0.3194(11) 1.0726(11) 0.3680(9) 0.090(6) Uiso 0.5 1 d D U P C -1
O42 O 0.3422(11) 1.0288(13) 0.4535(11) 0.100(7) Uiso 0.5 1 d D U P C -1
O43 O 0.2454(12) 1.0435(14) 0.4203(12) 0.114(9) Uiso 0.5 1 d D U P C -1
N50 N 0.7932(15) 0.910(2) 0.3825(18) 0.154(12) Uiso 0.5 1 d D U P D -1
O51 O 0.8461(13) 0.8828(13) 0.3719(13) 0.109(8) Uiso 0.5 1 d D U P D -1
O52 O 0.7950(17) 0.9472(16) 0.4257(14) 0.134(10) Uiso 0.5 1 d D U P D -1
O53 O 0.7385(17) 0.895(3) 0.366(2) 0.210(17) Uiso 0.5 1 d D U P D -1
O1W O 0.4786(7) 0.9948(8) 0.4133(7) 0.058(4) Uiso 0.5 1 d . . P E -1
O2W O 0.1792(4) 0.6898(4) 0.2943(4) 0.064(2) Uani 1 1 d . . . . .
O3W O 0.1991(7) 0.8194(5) 0.2882(5) 0.100(4) Uani 1 1 d . . . . .
O4W O 0.1126(10) 0.6469(6) 0.1993(7) 0.136(6) Uani 1 1 d . . . . .
O5W O 0.2975(8) 0.8590(5) 0.3547(7) 0.122(6) Uani 1 1 d . . . . .
O6W O 0.8534(12) 0.8967(12) 0.5806(11) 0.094(6) Uiso 0.5 1 d . . P . .
O7W O 0.2011(12) 0.9178(13) 0.4249(11) 0.097(7) Uiso 0.5 1 d . . P . .
O8W O 0.7756(12) 0.9878(13) 0.5408(11) 0.097(7) Uiso 0.5 1 d . . P . .
O9W O 0.064(3) 0.916(3) 0.420(2) 0.106(15) Uiso 0.25 1 d . . P . .
O10W O 0.026(3) 0.913(3) 0.549(3) 0.13(2) Uiso 0.25 1 d . . P . .


_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 2.10(3) . ?
Zn1 N23 2.125(10) 4_665 ?
Zn1 N23 2.125(10) 3_565 ?
Zn1 N23 2.125(10) 2_655 ?
Zn1 N23 2.125(10) . ?
Zn1 O1 2.38(2) . ?
Zn2 N63 2.110(8) 3_565 ?
Zn2 O4 2.111(6) . ?
Zn2 N43 2.122(10) . ?
Zn2 N33 2.135(8) 2_655 ?
Zn2 N13 2.150(11) . ?
Zn2 O3 2.425(5) . ?
Zn3 O6 2.07(2) . ?
Zn3 N53 2.122(9) 3_565 ?
Zn3 N53 2.122(9) 2_655 ?
Zn3 N53 2.122(9) 4_665 ?
Zn3 N53 2.122(9) . ?
Zn3 O5 2.436(17) . ?
P1 N3 1.645(11) . ?
P1 N1 1.662(9) . ?
P1 N2 1.681(10) . ?
P1 S1 1.944(4) . ?
P2 N5 1.650(10) . ?
P2 N4 1.654(9) . ?
P2 N6 1.659(10) . ?
P2 S2 1.945(4) . ?
N1 C11 1.383(14) . ?
N1 H1 0.8800 . ?
C11 C12 1.390(17) . ?
C11 C16 1.398(16) . ?
C12 N13 1.351(13) . ?
C12 H12 0.9500 . ?
N13 C14 1.280(17) . ?
C14 C15 1.42(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N2 C21 1.332(16) . ?
N2 H2 0.8800 . ?
C21 C22 1.398(16) . ?
C21 C26 1.410(17) . ?
C22 N23 1.333(16) . ?
C22 H22 0.9500 . ?
N23 C24 1.336(18) . ?
C24 C25 1.34(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C31 1.397(15) . ?
N3 H3 0.8800 . ?
C31 C32 1.379(15) . ?
C31 C36 1.417(16) . ?
C32 N33 1.341(14) . ?
C32 H32 0.9500 . ?
N33 C34 1.309(14) . ?
N33 Zn2 2.135(8) 3_565 ?
C34 C35 1.412(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N4 C41 1.398(14) . ?
N4 H4 0.8800 . ?
C41 C42 1.348(17) . ?
C41 C46 1.406(16) . ?
C42 N43 1.355(14) . ?
C42 H42 0.9500 . ?
N43 C44 1.351(14) . ?
C44 C45 1.374(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 C51 1.385(16) . ?
N5 H5 0.8800 . ?
C51 C52 1.382(16) . ?
C51 C56 1.411(18) . ?
C52 N53 1.359(15) . ?
C52 H52 0.9500 . ?
N53 C54 1.343(17) . ?
C54 C55 1.43(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.33(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N6 C61 1.402(14) . ?
N6 H6 0.8800 . ?
C61 C62 1.392(13) . ?
C61 C66 1.401(16) . ?
C62 N63 1.341(13) . ?
C62 H62 0.9500 . ?
N63 C64 1.362(13) . ?
N63 Zn2 2.110(8) 2_655 ?
C64 C65 1.382(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.361(19) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N10 O13 1.241(14) . ?
N10 O11 1.245(15) . ?
N10 O12 1.263(15) . ?
N20 O21 1.243(18) . ?
N20 O23 1.253(18) . ?
N20 O22 1.270(19) . ?
N30 O31 1.204(17) . ?
N30 O32 1.238(18) . ?
N30 O33 1.258(17) . ?
N40 O41 1.269(18) . ?
N40 O42 1.279(18) . ?
N40 O43 1.281(19) . ?
N50 O53 1.26(2) . ?
N50 O51 1.279(19) . ?
N50 O52 1.30(2) . ?

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 N23 92.8(3) . 4_665 ?
O2 Zn1 N23 92.8(3) . 3_565 ?
N23 Zn1 N23 89.86(3) 4_665 3_565 ?
O2 Zn1 N23 92.8(3) . 2_655 ?
N23 Zn1 N23 89.86(3) 4_665 2_655 ?
N23 Zn1 N23 174.3(6) 3_565 2_655 ?
O2 Zn1 N23 92.8(3) . . ?
N23 Zn1 N23 174.3(6) 4_665 . ?
N23 Zn1 N23 89.86(3) 3_565 . ?
N23 Zn1 N23 89.86(3) 2_655 . ?
O2 Zn1 O1 180.0 . . ?
N23 Zn1 O1 87.2(3) 4_665 . ?
N23 Zn1 O1 87.2(3) 3_565 . ?
N23 Zn1 O1 87.2(3) 2_655 . ?
N23 Zn1 O1 87.2(3) . . ?
N63 Zn2 O4 93.1(3) 3_565 . ?
N63 Zn2 N43 91.4(3) 3_565 . ?
O4 Zn2 N43 94.6(4) . . ?
N63 Zn2 N33 174.0(3) 3_565 2_655 ?
O4 Zn2 N33 92.6(3) . 2_655 ?
N43 Zn2 N33 90.1(3) . 2_655 ?
N63 Zn2 N13 88.2(3) 3_565 . ?
O4 Zn2 N13 93.4(4) . . ?
N43 Zn2 N13 172.0(3) . . ?
N33 Zn2 N13 89.5(3) 2_655 . ?
N63 Zn2 O3 86.2(3) 3_565 . ?
O4 Zn2 O3 179.3(3) . . ?
N43 Zn2 O3 85.5(3) . . ?
N33 Zn2 O3 88.1(3) 2_655 . ?
N13 Zn2 O3 86.5(3) . . ?
O6 Zn3 N53 93.5(3) . 3_565 ?
O6 Zn3 N53 93.5(3) . 2_655 ?
N53 Zn3 N53 173.0(6) 3_565 2_655 ?
O6 Zn3 N53 93.5(3) . 4_665 ?
N53 Zn3 N53 89.79(4) 3_565 4_665 ?
N53 Zn3 N53 89.79(4) 2_655 4_665 ?
O6 Zn3 N53 93.5(3) . . ?
N53 Zn3 N53 89.79(4) 3_565 . ?
N53 Zn3 N53 89.79(4) 2_655 . ?
N53 Zn3 N53 173.0(6) 4_665 . ?
O6 Zn3 O5 180.0 . . ?
N53 Zn3 O5 86.5(3) 3_565 . ?
N53 Zn3 O5 86.5(3) 2_655 . ?
N53 Zn3 O5 86.5(3) 4_665 . ?
N53 Zn3 O5 86.5(3) . . ?
N3 P1 N1 103.8(5) . . ?
N3 P1 N2 103.9(5) . . ?
N1 P1 N2 102.5(5) . . ?
N3 P1 S1 115.4(4) . . ?
N1 P1 S1 115.0(4) . . ?
N2 P1 S1 114.6(4) . . ?
N5 P2 N4 103.8(5) . . ?
N5 P2 N6 103.5(5) . . ?
N4 P2 N6 102.5(5) . . ?
N5 P2 S2 114.8(4) . . ?
N4 P2 S2 115.8(4) . . ?
N6 P2 S2 114.8(4) . . ?
C11 N1 P1 128.2(9) . . ?
C11 N1 H1 115.9 . . ?
P1 N1 H1 115.9 . . ?
N1 C11 C12 123.6(10) . . ?
N1 C11 C16 119.6(12) . . ?
C12 C11 C16 116.8(10) . . ?
N13 C12 C11 122.4(9) . . ?
N13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 N13 C12 120.4(12) . . ?
C14 N13 Zn2 119.7(9) . . ?
C12 N13 Zn2 119.9(7) . . ?
N13 C14 C15 120.9(12) . . ?
N13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.8(12) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 119.5(14) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C21 N2 P1 129.6(8) . . ?
C21 N2 H2 115.2 . . ?
P1 N2 H2 115.2 . . ?
N2 C21 C22 123.2(10) . . ?
N2 C21 C26 120.8(11) . . ?
C22 C21 C26 116.0(12) . . ?
N23 C22 C21 124.4(10) . . ?
N23 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C22 N23 C24 116.8(11) . . ?
C22 N23 Zn1 121.0(8) . . ?
C24 N23 Zn1 122.2(9) . . ?
N23 C24 C25 124.4(14) . . ?
N23 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C26 119.2(13) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 119.1(12) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C31 N3 P1 127.6(8) . . ?
C31 N3 H3 116.2 . . ?
P1 N3 H3 116.2 . . ?
C32 C31 N3 122.6(10) . . ?
C32 C31 C36 117.5(10) . . ?
N3 C31 C36 119.9(10) . . ?
N33 C32 C31 123.9(10) . . ?
N33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C34 N33 C32 118.7(9) . . ?
C34 N33 Zn2 121.7(7) . 3_565 ?
C32 N33 Zn2 119.6(7) . 3_565 ?
N33 C34 C35 121.8(12) . . ?
N33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 120.0(11) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 118.2(10) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
C41 N4 P2 127.6(8) . . ?
C41 N4 H4 116.2 . . ?
P2 N4 H4 116.2 . . ?
C42 C41 N4 123.6(10) . . ?
C42 C41 C46 117.5(10) . . ?
N4 C41 C46 118.9(11) . . ?
C41 C42 N43 124.1(10) . . ?
C41 C42 H42 118.0 . . ?
N43 C42 H42 118.0 . . ?
C44 N43 C42 117.0(10) . . ?
C44 N43 Zn2 121.7(8) . . ?
C42 N43 Zn2 121.2(7) . . ?
N43 C44 C45 122.9(11) . . ?
N43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C46 C45 C44 118.3(11) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C41 120.1(12) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C51 N5 P2 127.7(7) . . ?
C51 N5 H5 116.1 . . ?
P2 N5 H5 116.1 . . ?
C52 C51 N5 123.4(10) . . ?
C52 C51 C56 115.7(11) . . ?
N5 C51 C56 120.8(10) . . ?
N53 C52 C51 123.6(10) . . ?
N53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C54 N53 C52 119.5(11) . . ?
C54 N53 Zn3 119.3(9) . . ?
C52 N53 Zn3 121.2(7) . . ?
N53 C54 C55 119.6(14) . . ?
N53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 119.5(14) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C51 122.0(13) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
C61 N6 P2 127.8(7) . . ?
C61 N6 H6 116.1 . . ?
P2 N6 H6 116.1 . . ?
C62 C61 C66 118.6(10) . . ?
C62 C61 N6 122.2(9) . . ?
C66 C61 N6 119.2(9) . . ?
N63 C62 C61 122.1(9) . . ?
N63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 N63 C64 118.1(8) . . ?
C62 N63 Zn2 121.5(6) . 2_655 ?
C64 N63 Zn2 120.3(7) . 2_655 ?
N63 C64 C65 122.6(11) . . ?
N63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 119.1(11) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C61 119.5(10) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
O13 N10 O11 125.8(15) . . ?
O13 N10 O12 116.3(15) . . ?
O11 N10 O12 117.9(14) . . ?
O21 N20 O23 128(2) . . ?
O21 N20 O22 116(2) . . ?
O23 N20 O22 116(2) . . ?
O31 N30 O32 121(2) . . ?
O31 N30 O33 123(2) . . ?
O32 N30 O33 115(2) . . ?
O41 N40 O42 129(2) . . ?
O41 N40 O43 111(2) . . ?
O42 N40 O43 120(2) . . ?
O53 N50 O51 129(3) . . ?
O53 N50 O52 115(3) . . ?
O51 N50 O52 114(3) . . ?

_refine_diff_density_max         1.608
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.132



_exptl_crystal_preparation       ', Luminescent'
