# 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 1851924'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-09-13 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            'C33 H47 N13 O24 P6 Zn6'
_chemical_formula_weight         1587.87

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.1876(8)
_cell_length_b                   26.5744(19)
_cell_length_c                   20.1478(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.089(7)
_cell_angle_gamma                90
_cell_volume                     5451.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      2.5610
_cell_measurement_theta_max      24.0390

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_process_details   ?
_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'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19804
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_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             9592
_reflns_number_gt                6506
_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)+(0.0665P)²+1.5382P] 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         9592
_refine_ls_number_parameters     741
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.066
_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_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 0.9085(7) 0.9566(3) 0.2069(3) 0.0377(18) Uani 1 1 d . . . . .
H1 H 0.972554 0.935001 0.191556 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8349(7) 0.9479(3) 0.2593(3) 0.0371(17) Uani 1 1 d . . . . .
H2 H 0.839778 0.920183 0.287417 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7815(7) 1.0200(3) 0.2142(3) 0.0336(16) Uani 1 1 d . . . . .
H3 H 0.740147 1.050729 0.206596 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4977(7) 0.8769(3) 0.4304(4) 0.0382(18) Uani 1 1 d . . . . .
H4 H 0.572983 0.864128 0.411789 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4085(8) 0.8510(3) 0.4643(4) 0.0395(18) Uani 1 1 d . . . . .
H5 H 0.412688 0.816813 0.473781 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3414(6) 0.9271(2) 0.4610(3) 0.0271(15) Uani 1 1 d . . . . .
H6 H 0.291568 0.956038 0.466861 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5527(7) 1.1472(3) 0.3677(3) 0.0366(17) Uani 1 1 d . . . . .
H7 H 0.640619 1.149486 0.357135 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4676(7) 1.1855(3) 0.3744(4) 0.0413(19) Uani 1 1 d . . . . .
H8 H 0.487386 1.219520 0.370200 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3600(7) 1.1175(3) 0.3910(4) 0.0370(17) Uani 1 1 d . . . . .
H9 H 0.292953 1.094946 0.399649 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6586(6) 0.9961(2) 0.3125(3) 0.0258(15) Uani 1 1 d . . . . .
C11 C 0.6050(6) 0.9565(2) 0.3459(3) 0.0244(14) Uani 1 1 d . . . . .
H11 H 0.628542 0.923495 0.336637 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5148(6) 0.9672(2) 0.3938(3) 0.0234(14) Uani 1 1 d . . . . .
C13 C 0.4738(6) 1.0152(2) 0.4081(3) 0.0283(15) Uani 1 1 d . . . . .
H13 H 0.413293 1.021533 0.440606 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5286(6) 1.0543(2) 0.3709(3) 0.0268(15) Uani 1 1 d . . . . .
C15 C 0.6208(7) 1.0450(3) 0.3236(3) 0.0340(17) Uani 1 1 d . . . . .
H15 H 0.656580 1.071314 0.299811 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7196(8) 0.8103(3) 0.0990(4) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.734507 0.775932 0.094330 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6096(7) 0.8310(3) 0.1234(4) 0.0391(18) Uani 1 1 d . . . . .
H17 H 0.536928 0.814046 0.138976 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7461(7) 0.8894(2) 0.0949(3) 0.0310(16) Uani 1 1 d . . . . .
H18 H 0.782537 0.920819 0.086979 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4017(7) 1.1235(3) 0.0504(3) 0.0314(16) Uani 1 1 d . . . . .
H19 H 0.352280 1.151706 0.038484 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3533(7) 1.0814(3) 0.0758(4) 0.0370(17) Uani 1 1 d . . . . .
H20 H 0.266367 1.075076 0.085579 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5632(7) 1.0735(2) 0.0655(3) 0.0331(16) Uani 1 1 d . . . . .
H21 H 0.647507 1.059989 0.066672 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2467(7) 0.9041(2) 0.2901(3) 0.0320(16) Uani 1 1 d . . . . .
H22 H 0.273849 0.871424 0.281210 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1589(7) 0.9185(2) 0.3343(3) 0.0308(16) Uani 1 1 d . . . . .
H23 H 0.114274 0.896761 0.361745 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2234(7) 0.9871(2) 0.2887(3) 0.0286(15) Uani 1 1 d . . . . .
H24 H 0.233854 1.020768 0.277654 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5411(6) 0.9209(2) 0.1391(3) 0.0276(15) Uani 1 1 d . . . . .
C26 C 0.4621(7) 0.9145(2) 0.1924(3) 0.0301(16) Uani 1 1 d . . . . .
H26 H 0.465146 0.884856 0.217001 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3775(7) 0.9532(2) 0.2085(3) 0.0268(15) Uani 1 1 d . . . . .
C28 C 0.3767(6) 0.9985(2) 0.1729(3) 0.0278(15) Uani 1 1 d . . . . .
H28 H 0.321436 1.024736 0.184140 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4602(7) 1.0032(2) 0.1204(3) 0.0281(15) Uani 1 1 d . . . . .
C30 C 0.5407(6) 0.9646(2) 0.1023(3) 0.0266(15) Uani 1 1 d . . . . .
H30 H 0.593912 0.967870 0.066033 0.032 Uiso 1 1 calc R U . . .
N1 N 0.8751(6) 1.0024(2) 0.1791(3) 0.0336(14) Uani 1 1 d . . . . .
N2 N 0.7517(5) 0.98765(19) 0.2633(3) 0.0275(13) Uani 1 1 d . . . . .
N3 N 0.3101(5) 0.8829(2) 0.4828(3) 0.0297(13) Uani 1 1 d . . . . .
N4 N 0.4553(5) 0.92594(19) 0.4289(3) 0.0277(13) Uani 1 1 d . . . . .
N5 N 0.3465(6) 1.1661(2) 0.3885(3) 0.0361(15) Uani 1 1 d . . . . .
N6 N 0.4837(5) 1.10458(19) 0.3795(3) 0.0287(13) Uani 1 1 d . . . . .
N7 N 0.8034(5) 0.8466(2) 0.0827(3) 0.0308(13) Uani 1 1 d . . . . .
N8 N 0.6277(5) 0.88215(19) 0.1204(3) 0.0280(13) Uani 1 1 d . . . . .
N9 N 0.5336(6) 1.1192(2) 0.0445(3) 0.0307(13) Uani 1 1 d . . . . .
N10 N 0.4578(5) 1.04922(19) 0.0846(3) 0.0253(12) Uani 1 1 d . . . . .
N11 N 0.1437(6) 0.9704(2) 0.3334(3) 0.0318(13) Uani 1 1 d . . . . .
N12 N 0.2885(5) 0.94821(19) 0.2606(2) 0.0251(12) Uani 1 1 d . . . . .
O1 O 1.1174(4) 0.99992(15) 0.0893(2) 0.0299(11) Uani 1 1 d D . . . .
O2 O 1.0286(4) 0.91654(17) 0.0542(3) 0.0414(13) Uani 1 1 d D . . . .
O3 O 1.1617(5) 0.96769(18) -0.0256(2) 0.0387(12) Uani 1 1 d D . . . .
O4 O 0.9757(5) 0.82301(18) -0.0454(2) 0.0439(13) Uani 1 1 d D . . . .
O5 O 1.1965(5) 0.84364(19) -0.0919(3) 0.0462(13) Uani 1 1 d D . . . .
O6 O 1.0010(5) 0.89480(15) -0.1269(2) 0.0420(13) Uani 1 1 d D . . . .
O7 O 1.0849(5) 0.80234(18) 0.1041(3) 0.0523(15) Uani 1 1 d D . . . .
O8 O 1.2937(6) 0.83383(19) 0.0615(2) 0.0507(15) Uani 1 1 d D . . . .
O9 O 1.2986(5) 0.76680(16) 0.1494(2) 0.0387(12) Uani 1 1 d D . . . .
O10 O 1.3738(6) 0.6987(2) 0.0214(2) 0.0600(16) Uani 1 1 d D . . . .
O11 O 1.4409(6) 0.76933(18) -0.0539(3) 0.0665(18) Uani 1 1 d D . . . .
O12 O 1.5963(5) 0.69907(19) -0.0271(3) 0.0534(16) Uani 1 1 d D . . . .
O13 O 1.6380(5) 0.6390(2) 0.1111(2) 0.0502(14) Uani 1 1 d D . . . .
O14 O 1.4316(5) 0.6587(2) 0.1702(3) 0.0579(16) Uani 1 1 d D . . . .
O15 O 1.5155(7) 0.57075(18) 0.1671(3) 0.0639(18) Uani 1 1 d D . . . .
O16 O 1.5226(4) 0.58417(18) -0.0200(2) 0.0429(13) Uani 1 1 d D . . . .
O17 O 1.3463(5) 0.53897(17) 0.0405(2) 0.0358(12) Uani 1 1 d D . . . .
O18 O 1.3850(5) 0.52060(16) -0.0804(2) 0.0360(11) Uani 1 1 d D . . . .
O1W O 0.3860(8) 0.7905(2) 0.2839(3) 0.087(2) Uani 1 1 d . . . . .
O2W O 0.7895(6) 0.8941(2) 0.7728(3) 0.0638(17) Uani 1 1 d . . . . .
O3W O 0.3544(8) 0.8707(3) 0.7971(3) 0.085(2) Uani 1 1 d . . . . .
O4W O 0.7678(7) 0.7595(2) 0.8980(3) 0.079(2) Uani 1 1 d . . . . .
O5W O 0.4034(9) 0.1828(4) 0.2010(4) 0.118(3) Uani 1 1 d . . . . .
P1 P 1.13730(17) 0.95406(6) 0.04629(8) 0.0256(4) Uani 1 1 d D . . . .
P2 P 1.05040(19) 0.84386(6) -0.10293(9) 0.0302(4) Uani 1 1 d D . . . .
P3 P 1.22849(18) 0.81178(6) 0.11951(9) 0.0286(4) Uani 1 1 d D . . . .
P4 P 1.4535(2) 0.71552(7) -0.03487(10) 0.0416(5) Uani 1 1 d D . . . .
P5 P 1.54930(17) 0.62540(7) 0.16609(8) 0.0282(4) Uani 1 1 d D . . . .
P6 P 1.38946(17) 0.55936(7) -0.02561(9) 0.0284(4) Uani 1 1 d D . . . .
Zn1 Zn 0.95843(8) 1.03673(3) 0.10156(4) 0.0272(2) Uani 1 1 d . . . . .
Zn2 Zn 0.98388(8) 0.84614(3) 0.04572(4) 0.0285(2) Uani 1 1 d . . . . .
Zn3 Zn 1.33802(8) 0.82567(3) -0.02862(4) 0.0358(2) Uani 1 1 d . . . . .
Zn4 Zn 1.32688(8) 0.70064(3) 0.11157(4) 0.0331(2) Uani 1 1 d . . . . .
Zn5 Zn 1.63332(8) 0.63549(3) 0.01701(4) 0.0308(2) Uani 1 1 d . . . . .
Zn6 Zn 1.46789(8) 0.51583(3) 0.11061(4) 0.0295(2) Uani 1 1 d . . . . .
H6A H 1.302338 0.595595 -0.043147 0.035 Uiso 1 1 d DR U . . .
H5A H 1.620480 0.634255 0.222767 0.035 Uiso 1 1 d DR U . . .
H4A H 1.407878 0.689098 -0.088391 0.035 Uiso 1 1 d DR U . . .
H3A H 1.232305 0.847115 0.167385 0.035 Uiso 1 1 d DR U . . .
H2A H 1.023644 0.811941 -0.153735 0.035 Uiso 1 1 d DR U . . .
H1A H 1.249154 0.931847 0.069447 0.035 Uiso 1 1 d DR U . . .
C31 C 0.9433(19) 0.7985(8) 0.2523(9) 0.203(7) Uani 1 1 d D U . . .
H31A H 1.003327 0.778450 0.278945 0.305 Uiso 1 1 calc R U . . .
H31B H 0.958238 0.833455 0.261638 0.305 Uiso 1 1 calc R U . . .
H31C H 0.956730 0.792089 0.206141 0.305 Uiso 1 1 calc R U . . .
C32 C 0.770(2) 0.7326(7) 0.2481(9) 0.250(8) Uani 1 1 d D U . . .
H32A H 0.792707 0.727243 0.202835 0.376 Uiso 1 1 calc R U . . .
H32B H 0.677163 0.727534 0.252137 0.376 Uiso 1 1 calc R U . . .
H32C H 0.817157 0.709240 0.276345 0.376 Uiso 1 1 calc R U . . .
C33 C 0.682(2) 0.8055(6) 0.2983(6) 0.216(6) Uani 1 1 d D U . . .
H33 H 0.603822 0.787876 0.302283 0.259 Uiso 1 1 calc R U . . .
N13 N 0.8047(18) 0.7850(6) 0.2682(5) 0.216(5) Uani 1 1 d D U . . .
O19 O 0.7001(14) 0.8472(5) 0.3158(6) 0.196(5) Uani 1 1 d D U . . .


_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 C2 1.337(9) . ?
C1 N1 1.378(9) . ?
C2 N2 1.359(9) . ?
C3 N1 1.294(8) . ?
C3 N2 1.354(8) . ?
C4 C5 1.346(9) . ?
C4 N4 1.373(8) . ?
C5 N3 1.374(9) . ?
C6 N3 1.298(8) . ?
C6 N4 1.350(8) . ?
C7 C8 1.347(10) . ?
C7 N6 1.359(8) . ?
C8 N5 1.377(9) . ?
C9 N5 1.299(8) . ?
C9 N6 1.335(9) . ?
C10 C11 1.372(8) . ?
C10 C15 1.377(9) . ?
C10 N2 1.414(8) . ?
C11 C12 1.386(8) . ?
C12 C13 1.378(9) . ?
C12 N4 1.449(8) . ?
C13 C14 1.409(8) . ?
C14 C15 1.384(9) . ?
C14 N6 1.424(8) . ?
C16 N7 1.338(9) . ?
C16 C17 1.357(10) . ?
C17 N8 1.374(8) . ?
C18 N7 1.306(8) . ?
C18 N8 1.342(8) . ?
C19 C20 1.332(9) . ?
C19 N9 1.358(8) . ?
C20 N10 1.372(8) . ?
C21 N9 1.317(8) . ?
C21 N10 1.321(8) . ?
C22 C23 1.341(9) . ?
C22 N12 1.390(8) . ?
C23 N11 1.387(8) . ?
C24 N11 1.312(8) . ?
C24 N12 1.362(8) . ?
C25 C26 1.376(9) . ?
C25 C30 1.378(9) . ?
C25 N8 1.415(8) . ?
C26 C27 1.390(9) . ?
C27 C28 1.399(9) . ?
C27 N12 1.417(8) . ?
C28 C29 1.387(9) . ?
C29 C30 1.370(9) . ?
C29 N10 1.421(8) . ?
N1 Zn1 2.022(6) . ?
N3 Zn5 2.012(5) 4_476 ?
N5 Zn4 1.991(6) 2_655 ?
N7 Zn2 2.009(5) . ?
N9 Zn3 1.999(5) 3_775 ?
N11 Zn6 2.029(5) 2_655 ?
O1 P1 1.513(4) . ?
O1 Zn1 1.916(4) . ?
O2 P1 1.503(5) . ?
O2 Zn2 1.931(4) . ?
O3 P1 1.523(5) . ?
O3 Zn1 1.928(5) 3_775 ?
O4 P2 1.515(5) . ?
O4 Zn2 1.935(4) . ?
O5 P2 1.497(5) . ?
O5 Zn3 1.949(5) . ?
O6 P2 1.517(5) . ?
O6 Zn1 1.930(4) 3_775 ?
O7 P3 1.506(5) . ?
O7 Zn2 1.926(5) . ?
O8 P3 1.485(5) . ?
O8 Zn3 1.900(5) . ?
O9 P3 1.507(5) . ?
O9 Zn4 1.942(4) . ?
O10 P4 1.487(5) . ?
O10 Zn4 1.896(5) . ?
O11 P4 1.485(5) . ?
O11 Zn3 1.907(5) . ?
O12 P4 1.521(5) . ?
O12 Zn5 1.940(5) . ?
O13 P5 1.498(5) . ?
O13 Zn5 1.897(4) . ?
O14 P5 1.496(5) . ?
O14 Zn4 1.918(5) . ?
O15 P5 1.493(5) . ?
O15 Zn6 1.903(5) . ?
O16 P6 1.509(5) . ?
O16 Zn5 1.905(5) . ?
O17 P6 1.517(4) . ?
O17 Zn6 1.945(4) . ?
O18 P6 1.510(4) . ?
O18 Zn6 1.903(4) 3_865 ?
C31 N13 1.502(9) . ?
C32 N13 1.489(9) . ?
C33 O19 1.174(10) . ?
C33 N13 1.511(10) . ?

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
C2 C1 N1 109.6(6) . . ?
C1 C2 N2 106.4(6) . . ?
N1 C3 N2 111.2(6) . . ?
C5 C4 N4 106.1(6) . . ?
C4 C5 N3 109.6(6) . . ?
N3 C6 N4 111.5(6) . . ?
C8 C7 N6 105.9(6) . . ?
C7 C8 N5 108.8(6) . . ?
N5 C9 N6 110.4(6) . . ?
C11 C10 C15 121.7(6) . . ?
C11 C10 N2 120.8(6) . . ?
C15 C10 N2 117.5(6) . . ?
C10 C11 C12 118.1(6) . . ?
C13 C12 C11 123.3(6) . . ?
C13 C12 N4 117.6(5) . . ?
C11 C12 N4 119.0(5) . . ?
C12 C13 C14 116.2(6) . . ?
C15 C14 C13 121.8(6) . . ?
C15 C14 N6 118.7(6) . . ?
C13 C14 N6 119.4(6) . . ?
C10 C15 C14 118.8(6) . . ?
N7 C16 C17 109.8(7) . . ?
C16 C17 N8 105.8(6) . . ?
N7 C18 N8 111.2(6) . . ?
C20 C19 N9 110.1(6) . . ?
C19 C20 N10 106.1(6) . . ?
N9 C21 N10 111.3(6) . . ?
C23 C22 N12 105.4(6) . . ?
C22 C23 N11 110.7(6) . . ?
N11 C24 N12 110.6(6) . . ?
C26 C25 C30 122.3(6) . . ?
C26 C25 N8 120.3(6) . . ?
C30 C25 N8 117.4(6) . . ?
C25 C26 C27 118.4(6) . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 N12 121.4(5) . . ?
C28 C27 N12 117.9(6) . . ?
C29 C28 C27 118.4(6) . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 N10 120.6(6) . . ?
C28 C29 N10 117.7(6) . . ?
C29 C30 C25 118.5(6) . . ?
C3 N1 C1 105.8(6) . . ?
C3 N1 Zn1 126.7(5) . . ?
C1 N1 Zn1 127.4(5) . . ?
C3 N2 C2 106.9(5) . . ?
C3 N2 C10 125.9(6) . . ?
C2 N2 C10 126.9(5) . . ?
C6 N3 C5 106.0(5) . . ?
C6 N3 Zn5 124.8(5) . 4_476 ?
C5 N3 Zn5 127.8(4) . 4_476 ?
C6 N4 C4 106.7(5) . . ?
C6 N4 C12 126.8(5) . . ?
C4 N4 C12 126.3(5) . . ?
C9 N5 C8 106.7(6) . . ?
C9 N5 Zn4 123.4(5) . 2_655 ?
C8 N5 Zn4 128.9(5) . 2_655 ?
C9 N6 C7 108.3(6) . . ?
C9 N6 C14 124.9(6) . . ?
C7 N6 C14 126.2(6) . . ?
C18 N7 C16 106.8(6) . . ?
C18 N7 Zn2 119.8(5) . . ?
C16 N7 Zn2 133.4(5) . . ?
C18 N8 C17 106.5(5) . . ?
C18 N8 C25 125.1(5) . . ?
C17 N8 C25 128.5(6) . . ?
C21 N9 C19 105.4(6) . . ?
C21 N9 Zn3 125.7(5) . 3_775 ?
C19 N9 Zn3 127.4(5) . 3_775 ?
C21 N10 C20 107.1(5) . . ?
C21 N10 C29 124.7(6) . . ?
C20 N10 C29 127.0(6) . . ?
C24 N11 C23 105.9(5) . . ?
C24 N11 Zn6 123.6(4) . 2_655 ?
C23 N11 Zn6 130.5(4) . 2_655 ?
C24 N12 C22 107.4(5) . . ?
C24 N12 C27 124.8(5) . . ?
C22 N12 C27 127.7(5) . . ?
P1 O1 Zn1 128.1(3) . . ?
P1 O2 Zn2 143.7(3) . . ?
P1 O3 Zn1 128.3(3) . 3_775 ?
P2 O4 Zn2 127.2(3) . . ?
P2 O5 Zn3 143.7(3) . . ?
P2 O6 Zn1 133.8(3) . 3_775 ?
P3 O7 Zn2 121.2(3) . . ?
P3 O8 Zn3 146.7(4) . . ?
P3 O9 Zn4 129.5(3) . . ?
P4 O10 Zn4 152.3(4) . . ?
P4 O11 Zn3 136.9(4) . . ?
P4 O12 Zn5 117.8(3) . . ?
P5 O13 Zn5 137.2(3) . . ?
P5 O14 Zn4 137.6(3) . . ?
P5 O15 Zn6 142.3(3) . . ?
P6 O16 Zn5 149.3(3) . . ?
P6 O17 Zn6 123.6(3) . . ?
P6 O18 Zn6 125.3(3) . 3_865 ?
O2 P1 O1 111.1(3) . . ?
O2 P1 O3 113.9(3) . . ?
O1 P1 O3 112.5(3) . . ?
O5 P2 O4 114.2(3) . . ?
O5 P2 O6 111.5(3) . . ?
O4 P2 O6 113.6(3) . . ?
O8 P3 O7 111.3(3) . . ?
O8 P3 O9 114.1(3) . . ?
O7 P3 O9 113.2(3) . . ?
O11 P4 O10 116.3(3) . . ?
O11 P4 O12 112.1(3) . . ?
O10 P4 O12 112.4(3) . . ?
O15 P5 O14 112.9(4) . . ?
O15 P5 O13 113.0(3) . . ?
O14 P5 O13 113.8(3) . . ?
O18 P6 O16 110.8(3) . . ?
O18 P6 O17 113.3(3) . . ?
O16 P6 O17 112.3(3) . . ?
O1 Zn1 O3 112.5(2) . 3_775 ?
O1 Zn1 O6 110.0(2) . 3_775 ?
O3 Zn1 O6 113.0(2) 3_775 3_775 ?
O1 Zn1 N1 104.5(2) . . ?
O3 Zn1 N1 108.2(2) 3_775 . ?
O6 Zn1 N1 108.2(2) 3_775 . ?
O7 Zn2 O2 114.4(2) . . ?
O7 Zn2 O4 113.0(2) . . ?
O2 Zn2 O4 113.1(2) . . ?
O7 Zn2 N7 104.6(2) . . ?
O2 Zn2 N7 100.2(2) . . ?
O4 Zn2 N7 110.2(2) . . ?
O8 Zn3 O11 119.8(2) . . ?
O8 Zn3 O5 113.7(2) . . ?
O11 Zn3 O5 114.7(3) . . ?
O8 Zn3 N9 104.4(2) . 3_775 ?
O11 Zn3 N9 99.4(2) . 3_775 ?
O5 Zn3 N9 100.9(2) . 3_775 ?
O10 Zn4 O14 114.8(2) . . ?
O10 Zn4 O9 116.6(2) . . ?
O14 Zn4 O9 111.8(2) . . ?
O10 Zn4 N5 104.0(3) . 2_645 ?
O14 Zn4 N5 101.9(2) . 2_645 ?
O9 Zn4 N5 105.9(2) . 2_645 ?
O13 Zn5 O16 114.8(2) . . ?
O13 Zn5 O12 114.4(2) . . ?
O16 Zn5 O12 110.0(2) . . ?
O13 Zn5 N3 111.4(2) . 4_775 ?
O16 Zn5 N3 102.5(2) . 4_775 ?
O12 Zn5 N3 102.5(2) . 4_775 ?
O18 Zn6 O15 113.3(3) 3_865 . ?
O18 Zn6 O17 114.61(19) 3_865 . ?
O15 Zn6 O17 109.5(2) . . ?
O18 Zn6 N11 109.8(2) 3_865 2_645 ?
O15 Zn6 N11 105.1(2) . 2_645 ?
O17 Zn6 N11 103.7(2) . 2_645 ?
O19 C33 N13 109.7(18) . . ?
C32 N13 C31 112.4(18) . . ?
C32 N13 C33 104.8(16) . . ?
C31 N13 C33 142.8(18) . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1851925'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-09-13 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            'C34 H49 N13 O24 P6 Zn6'
_chemical_formula_weight         1601.90

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.1955(8)
_cell_length_b                   26.678(2)
_cell_length_c                   20.1328(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.010(7)
_cell_angle_gamma                90
_cell_volume                     5472.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2900
_cell_measurement_theta_min      2.7560
_cell_measurement_theta_max      24.0120

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.856
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_process_details   ?
_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            20617
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_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             9622
_reflns_number_gt                6353
_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)+(0.0726P)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         9622
_refine_ls_number_parameters     751
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.055
_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_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 0.2826(7) 1.0200(3) 0.2145(3) 0.0349(17) Uani 1 1 d . . . . .
H1 H 0.241986 1.050865 0.207440 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4091(7) 0.9572(3) 0.2064(3) 0.0396(19) Uani 1 1 d . . . . .
H2 H 0.474612 0.936347 0.191194 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3340(7) 0.9475(3) 0.2585(3) 0.0388(18) Uani 1 1 d . . . . .
H3 H 0.337132 0.919117 0.285363 0.047 Uiso 1 1 calc R U . . .
C4 C -0.1379(7) 1.1183(3) 0.3914(4) 0.0396(18) Uani 1 1 d . . . . .
H4 H -0.206022 1.096307 0.399928 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0529(7) 1.1473(3) 0.3694(4) 0.0413(19) Uani 1 1 d . . . . .
H5 H 0.140861 1.149768 0.359058 0.050 Uiso 1 1 calc R U . . .
C6 C -0.0312(7) 1.1855(3) 0.3759(4) 0.0419(19) Uani 1 1 d . . . . .
H6 H -0.010813 1.219330 0.372398 0.050 Uiso 1 1 calc R U . . .
C7 C -0.1595(6) 0.9275(3) 0.4602(3) 0.0320(16) Uani 1 1 d . . . . .
H7 H -0.208350 0.956443 0.466664 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0037(7) 0.8768(3) 0.4294(4) 0.0391(18) Uani 1 1 d . . . . .
H8 H 0.071843 0.864120 0.410913 0.047 Uiso 1 1 calc R U . . .
C9 C -0.0933(7) 0.8511(3) 0.4626(4) 0.0443(19) Uani 1 1 d . . . . .
H9 H -0.089302 0.816908 0.471665 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1584(6) 0.9965(3) 0.3129(3) 0.0283(15) Uani 1 1 d . . . . .
C11 C 0.1217(6) 1.0450(3) 0.3252(3) 0.0344(17) Uani 1 1 d . . . . .
H11 H 0.159459 1.071463 0.302628 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0279(6) 1.0539(3) 0.3715(3) 0.0298(15) Uani 1 1 d . . . . .
C13 C -0.0256(6) 1.0155(3) 0.4077(3) 0.0294(15) Uani 1 1 d . . . . .
H13 H -0.085267 1.022082 0.440464 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0124(6) 0.9666(3) 0.3935(3) 0.0290(16) Uani 1 1 d . . . . .
C15 C 0.1051(6) 0.9561(3) 0.3459(3) 0.0271(15) Uani 1 1 d . . . . .
H15 H 0.130023 0.923331 0.336731 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9371(6) 0.9254(3) -0.0662(3) 0.0337(17) Uani 1 1 d . . . . .
H16 H 0.852933 0.938967 -0.067893 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0983(6) 0.8759(3) -0.0508(3) 0.0344(17) Uani 1 1 d . . . . .
H17 H 1.147217 0.847656 -0.039116 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1475(7) 0.9177(3) -0.0754(3) 0.0349(17) Uani 1 1 d . . . . .
H18 H 1.234896 0.923940 -0.084297 0.042 Uiso 1 1 calc R U . . .
C19 C 1.2780(7) 1.0124(3) -0.2879(3) 0.0323(16) Uani 1 1 d . . . . .
H19 H 1.267803 0.978787 -0.276857 0.039 Uiso 1 1 calc R U . . .
C20 C 1.3423(7) 1.0806(3) -0.3337(3) 0.0344(17) Uani 1 1 d . . . . .
H20 H 1.386446 1.102242 -0.361318 0.041 Uiso 1 1 calc R U . . .
C21 C 1.2559(7) 1.0951(3) -0.2895(3) 0.0344(17) Uani 1 1 d . . . . .
H21 H 1.229791 1.127686 -0.280297 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7548(6) 1.1099(3) -0.0950(3) 0.0334(17) Uani 1 1 d . . . . .
H22 H 0.718366 1.078502 -0.087647 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8915(7) 1.1678(3) -0.1237(4) 0.0409(19) Uani 1 1 d . . . . .
H23 H 0.964620 1.184269 -0.139453 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7832(7) 1.1890(3) -0.1000(4) 0.0441(19) Uani 1 1 d . . . . .
H24 H 0.769560 1.223370 -0.096317 0.053 Uiso 1 1 calc R U . . .
C25 C 1.0408(6) 0.9964(3) -0.1202(3) 0.0328(17) Uani 1 1 d . . . . .
C26 C 1.1235(6) 1.0009(3) -0.1731(3) 0.0273(15) Uani 1 1 d . . . . .
H26 H 1.177850 0.974620 -0.184964 0.033 Uiso 1 1 calc R U . . .
C27 C 1.1227(6) 1.0456(3) -0.2075(3) 0.0298(16) Uani 1 1 d . . . . .
C28 C 1.0399(6) 1.0843(3) -0.1916(3) 0.0285(15) Uani 1 1 d . . . . .
H28 H 1.038421 1.113849 -0.216069 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9595(6) 1.0782(2) -0.1388(3) 0.0248(14) Uani 1 1 d . . . . .
C30 C 0.9609(6) 1.0343(3) -0.1016(3) 0.0278(16) Uani 1 1 d . . . . .
H30 H 0.908547 1.030927 -0.065006 0.033 Uiso 1 1 calc R U . . .
N1 N 0.3744(5) 1.0026(2) 0.1791(3) 0.0336(14) Uani 1 1 d . . . . .
N2 N 0.2525(5) 0.9876(2) 0.2638(2) 0.0300(13) Uani 1 1 d . . . . .
N3 N -0.1514(6) 1.1663(2) 0.3886(3) 0.0403(15) Uani 1 1 d . . . . .
N4 N -0.0148(5) 1.1038(2) 0.3807(3) 0.0327(14) Uani 1 1 d . . . . .
N5 N -0.1920(5) 0.8827(2) 0.4812(3) 0.0336(14) Uani 1 1 d . . . . .
N6 N -0.0464(5) 0.9260(2) 0.4281(3) 0.0294(13) Uani 1 1 d . . . . .
N7 N 0.9642(5) 0.8804(2) -0.0449(3) 0.0342(14) Uani 1 1 d . . . . .
N8 N 1.0427(5) 0.9500(2) -0.0854(2) 0.0285(13) Uani 1 1 d . . . . .
N9 N 1.3577(5) 1.0294(2) -0.3331(3) 0.0331(14) Uani 1 1 d . . . . .
N10 N 1.2130(5) 1.0511(2) -0.2600(2) 0.0286(13) Uani 1 1 d . . . . .
N11 N 0.6956(5) 1.1529(2) -0.0819(3) 0.0366(14) Uani 1 1 d . . . . .
N12 N 0.8726(5) 1.1169(2) -0.1201(3) 0.0315(13) Uani 1 1 d . . . . .
O1 O 0.6180(4) 0.99982(16) 0.0886(2) 0.0307(11) Uani 1 1 d D . . . .
O2 O 0.5281(4) 0.91638(19) 0.0536(2) 0.0434(13) Uani 1 1 d D . . . .
O3 O 0.6618(4) 0.96782(19) -0.0261(2) 0.0362(12) Uani 1 1 d D . . . .
O4 O 0.4726(5) 0.8234(2) -0.0453(2) 0.0484(14) Uani 1 1 d D . . . .
O5 O 0.6945(5) 0.8441(2) -0.0916(3) 0.0515(14) Uani 1 1 d D . . . .
O6 O 0.5002(5) 0.89506(17) -0.1258(2) 0.0458(13) Uani 1 1 d D . . . .
O7 O 0.5835(5) 0.8022(2) 0.1029(3) 0.0569(16) Uani 1 1 d D . . . .
O8 O 0.7947(5) 0.8332(2) 0.0617(2) 0.0532(15) Uani 1 1 d D . . . .
O9 O 0.7956(5) 0.76651(17) 0.1492(2) 0.0412(12) Uani 1 1 d D . . . .
O10 O 0.9356(5) 0.76883(19) -0.0553(3) 0.0633(17) Uani 1 1 d D . . . .
O11 O 0.8702(6) 0.6979(2) 0.0199(2) 0.0648(17) Uani 1 1 d D . . . .
O12 O 1.0940(5) 0.6989(2) -0.0283(3) 0.0533(15) Uani 1 1 d D . . . .
O13 O 0.9292(5) 0.6585(2) 0.1691(3) 0.0591(17) Uani 1 1 d D . . . .
O14 O 1.0175(7) 0.5718(2) 0.1671(3) 0.0685(18) Uani 1 1 d D . . . .
O15 O 1.1357(5) 0.6400(2) 0.1096(2) 0.0536(16) Uani 1 1 d D . . . .
O16 O 1.0204(4) 0.5831(2) -0.0212(2) 0.0469(14) Uani 1 1 d D . . . .
O17 O 0.8459(4) 0.53869(18) 0.0401(2) 0.0373(12) Uani 1 1 d D . . . .
O18 O 0.8846(4) 0.52011(18) -0.0802(2) 0.0386(12) Uani 1 1 d D . . . .
P1 P 0.63788(16) 0.95414(7) 0.04607(8) 0.0276(4) Uani 1 1 d D . . . .
H1A H 0.748536 0.931289 0.068931 0.033 Uiso 1 1 d DR U . . .
P2 P 0.54811(18) 0.84428(7) -0.10299(8) 0.0320(4) Uani 1 1 d D . . . .
H2A H 0.521183 0.812628 -0.153815 0.038 Uiso 1 1 d DR U . . .
P3 P 0.72752(17) 0.81144(7) 0.11877(9) 0.0302(4) Uani 1 1 d D . . . .
H3A H 0.727972 0.846463 0.167216 0.036 Uiso 1 1 d DR U . . .
P4 P 0.9498(2) 0.71524(8) -0.03579(11) 0.0452(5) Uani 1 1 d D . . . .
H4A H 0.907088 0.688439 -0.089287 0.054 Uiso 1 1 d DR U . . .
P5 P 1.04860(17) 0.62592(7) 0.16500(8) 0.0309(4) Uani 1 1 d D . . . .
H5A H 1.119874 0.635992 0.221264 0.037 Uiso 1 1 d DR U . . .
P6 P 0.88829(17) 0.55884(7) -0.02582(8) 0.0302(4) Uani 1 1 d D . . . .
H6A H 0.800733 0.594664 -0.043912 0.036 Uiso 1 1 d DR U . . .
Zn1 Zn 0.45903(7) 1.03641(3) 0.10145(4) 0.0296(2) Uani 1 1 d . . . . .
Zn2 Zn 0.48312(7) 0.84645(3) 0.04548(4) 0.0306(2) Uani 1 1 d . . . . .
Zn3 Zn 0.83605(8) 0.82550(3) -0.02941(4) 0.0373(2) Uani 1 1 d . . . . .
Zn4 Zn 0.82497(8) 0.70057(3) 0.11102(4) 0.0359(2) Uani 1 1 d . . . . .
Zn5 Zn 1.13127(7) 0.63550(3) 0.01557(4) 0.0332(2) Uani 1 1 d . . . . .
Zn6 Zn 0.96846(7) 0.51635(3) 0.11061(4) 0.0316(2) Uani 1 1 d . . . . .
O1W O 0.2901(6) 0.8940(2) 0.7729(3) 0.0680(18) Uani 1 1 d . . . . .
O5W O 0.3514(8) 0.6298(3) 0.2951(3) 0.095(2) Uani 1 1 d . . . . .
O3W O 0.2668(8) 0.7593(3) 0.8973(4) 0.095(2) Uani 1 1 d . . . . .
O2W O 0.0971(8) 0.8190(4) 0.7963(4) 0.121(3) Uani 1 1 d . . . . .
O19 O 0.1909(12) 0.8448(5) 0.3036(5) 0.197(5) Uani 1 1 d D U . . .
C33 C 0.193(2) 0.8018(5) 0.2880(5) 0.268(6) Uani 1 1 d D U . . .
C31 C 0.4267(13) 0.8108(9) 0.2573(9) 0.276(8) Uani 1 1 d D U . . .
H31A H 0.450000 0.813001 0.211638 0.414 Uiso 1 1 calc R U . . .
H31B H 0.498538 0.796680 0.283154 0.414 Uiso 1 1 calc R U . . .
H31C H 0.407666 0.843728 0.273706 0.414 Uiso 1 1 calc R U . . .
N13 N 0.311(2) 0.7789(6) 0.2627(6) 0.282(6) Uani 1 1 d D U . . .
C34 C 0.0686(16) 0.7759(10) 0.2966(9) 0.302(9) Uani 1 1 d D U . . .
H34A H 0.062110 0.766127 0.342258 0.453 Uiso 1 1 calc R U . . .
H34B H 0.064848 0.746667 0.268847 0.453 Uiso 1 1 calc R U . . .
H34C H -0.002757 0.797910 0.284433 0.453 Uiso 1 1 calc R U . . .
C32 C 0.298(2) 0.7250(6) 0.2453(9) 0.331(9) Uani 1 1 d D U . . .
H32A H 0.211692 0.718740 0.226646 0.497 Uiso 1 1 calc R U . . .
H32B H 0.312009 0.705066 0.284617 0.497 Uiso 1 1 calc R U . . .
H32C H 0.362197 0.716412 0.213453 0.497 Uiso 1 1 calc R U . . .
O4W O 0.8771(12) 0.7874(4) 0.2826(4) 0.141(4) 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 N1 1.284(8) . ?
C1 N2 1.359(8) . ?
C2 C3 1.345(9) . ?
C2 N1 1.371(9) . ?
C3 N2 1.363(9) . ?
C4 N3 1.289(9) . ?
C4 N4 1.338(8) . ?
C5 C6 1.342(10) . ?
C5 N4 1.373(9) . ?
C6 N3 1.360(9) . ?
C7 N5 1.316(9) . ?
C7 N6 1.342(8) . ?
C8 C9 1.340(10) . ?
C8 N6 1.383(9) . ?
C9 N5 1.375(9) . ?
C10 C11 1.372(10) . ?
C10 C15 1.387(9) . ?
C10 N2 1.421(8) . ?
C11 C12 1.379(9) . ?
C12 C13 1.381(9) . ?
C12 N4 1.414(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.398(9) . ?
C14 N6 1.432(8) . ?
C16 N7 1.304(9) . ?
C16 N8 1.329(8) . ?
C17 C18 1.324(10) . ?
C17 N7 1.382(8) . ?
C18 N8 1.382(8) . ?
C19 N9 1.321(8) . ?
C19 N10 1.359(8) . ?
C20 C21 1.331(9) . ?
C20 N9 1.375(9) . ?
C21 N10 1.394(8) . ?
C22 N11 1.329(9) . ?
C22 N12 1.331(8) . ?
C23 C24 1.344(10) . ?
C23 N12 1.373(9) . ?
C24 N11 1.371(9) . ?
C25 C30 1.359(9) . ?
C25 C26 1.387(9) . ?
C25 N8 1.422(9) . ?
C26 C27 1.380(9) . ?
C27 C28 1.377(9) . ?
C27 N10 1.433(8) . ?
C28 C29 1.375(9) . ?
C29 C30 1.390(9) . ?
C29 N12 1.421(8) . ?
N1 Zn1 2.023(5) . ?
N3 Zn4 1.991(6) 2 ?
N5 Zn5 2.011(5) 4_476 ?
N7 Zn3 1.994(6) . ?
N9 Zn6 2.033(5) 4_675 ?
N11 Zn2 1.988(6) 3_675 ?
O1 P1 1.508(4) . ?
O1 Zn1 1.917(4) . ?
O2 P1 1.517(5) . ?
O2 Zn2 1.927(5) . ?
O3 P1 1.525(4) . ?
O3 Zn1 1.924(4) 3_675 ?
O4 P2 1.522(5) . ?
O4 Zn2 1.927(5) . ?
O5 P2 1.502(5) . ?
O5 Zn3 1.941(5) . ?
O6 P2 1.506(5) . ?
O6 Zn1 1.934(5) 3_675 ?
O7 P3 1.512(5) . ?
O7 Zn2 1.923(5) . ?
O8 P3 1.477(5) . ?
O8 Zn3 1.908(5) . ?
O9 P3 1.505(5) . ?
O9 Zn4 1.947(5) . ?
O10 P4 1.488(5) . ?
O10 Zn3 1.904(5) . ?
O11 P4 1.480(5) . ?
O11 Zn4 1.909(5) . ?
O12 P4 1.536(5) . ?
O12 Zn5 1.939(5) . ?
O13 P5 1.500(5) . ?
O13 Zn4 1.915(5) . ?
O14 P5 1.480(5) . ?
O14 Zn6 1.921(5) . ?
O15 P5 1.497(5) . ?
O15 Zn5 1.896(4) . ?
O16 P6 1.495(5) . ?
O16 Zn5 1.929(5) . ?
O17 P6 1.510(4) . ?
O17 Zn6 1.951(4) . ?
O18 P6 1.505(5) . ?
O18 Zn6 1.905(4) 3_765 ?
O19 C33 1.188(9) . ?
C33 C34 1.456(10) . ?
C33 N13 1.459(10) . ?
C31 N13 1.464(10) . ?
N13 C32 1.483(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.3(7) . . ?
C3 C2 N1 109.8(7) . . ?
C2 C3 N2 105.9(7) . . ?
N3 C4 N4 112.4(7) . . ?
C6 C5 N4 107.4(6) . . ?
C5 C6 N3 108.4(7) . . ?
N5 C7 N6 110.9(6) . . ?
C9 C8 N6 106.0(6) . . ?
C8 C9 N5 109.9(7) . . ?
C11 C10 C15 122.2(6) . . ?
C11 C10 N2 118.5(6) . . ?
C15 C10 N2 119.3(6) . . ?
C10 C11 C12 119.0(6) . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 N4 118.4(6) . . ?
C13 C12 N4 120.0(6) . . ?
C12 C13 C14 118.0(6) . . ?
C13 C14 C15 121.9(6) . . ?
C13 C14 N6 119.0(6) . . ?
C15 C14 N6 119.1(6) . . ?
C10 C15 C14 117.2(6) . . ?
N7 C16 N8 112.6(6) . . ?
C18 C17 N7 110.4(6) . . ?
C17 C18 N8 106.1(6) . . ?
N9 C19 N10 110.2(6) . . ?
C21 C20 N9 111.3(6) . . ?
C20 C21 N10 105.3(6) . . ?
N11 C22 N12 112.0(7) . . ?
C24 C23 N12 106.1(6) . . ?
C23 C24 N11 110.5(7) . . ?
C30 C25 C26 122.2(7) . . ?
C30 C25 N8 120.7(6) . . ?
C26 C25 N8 117.1(6) . . ?
C27 C26 C25 117.9(7) . . ?
C26 C27 C28 121.6(6) . . ?
C26 C27 N10 117.7(6) . . ?
C28 C27 N10 120.7(6) . . ?
C29 C28 C27 118.6(6) . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 N12 120.9(6) . . ?
C30 C29 N12 117.7(6) . . ?
C25 C30 C29 118.3(6) . . ?
C1 N1 C2 106.2(6) . . ?
C1 N1 Zn1 127.4(5) . . ?
C2 N1 Zn1 126.4(4) . . ?
C1 N2 C3 106.8(6) . . ?
C1 N2 C10 125.3(6) . . ?
C3 N2 C10 127.9(6) . . ?
C4 N3 C6 106.6(6) . . ?
C4 N3 Zn4 123.3(5) . 2 ?
C6 N3 Zn4 129.4(5) . 2 ?
C4 N4 C5 105.2(6) . . ?
C4 N4 C12 126.1(6) . . ?
C5 N4 C12 127.8(6) . . ?
C7 N5 C9 105.9(6) . . ?
C7 N5 Zn5 124.7(5) . 4_476 ?
C9 N5 Zn5 128.3(5) . 4_476 ?
C7 N6 C8 107.2(6) . . ?
C7 N6 C14 126.3(6) . . ?
C8 N6 C14 126.2(6) . . ?
C16 N7 C17 104.5(6) . . ?
C16 N7 Zn3 126.6(5) . . ?
C17 N7 Zn3 127.4(5) . . ?
C16 N8 C18 106.3(6) . . ?
C16 N8 C25 125.1(6) . . ?
C18 N8 C25 127.7(6) . . ?
C19 N9 C20 105.8(6) . . ?
C19 N9 Zn6 123.0(5) . 4_675 ?
C20 N9 Zn6 131.1(4) . 4_675 ?
C19 N10 C21 107.4(5) . . ?
C19 N10 C27 124.3(6) . . ?
C21 N10 C27 128.3(6) . . ?
C22 N11 C24 104.4(6) . . ?
C22 N11 Zn2 120.6(5) . 3_675 ?
C24 N11 Zn2 134.9(5) . 3_675 ?
C22 N12 C23 106.9(6) . . ?
C22 N12 C29 125.2(6) . . ?
C23 N12 C29 127.9(6) . . ?
P1 O1 Zn1 128.3(3) . . ?
P1 O2 Zn2 144.0(3) . . ?
P1 O3 Zn1 128.1(3) . 3_675 ?
P2 O4 Zn2 126.5(3) . . ?
P2 O5 Zn3 144.3(3) . . ?
P2 O6 Zn1 135.1(3) . 3_675 ?
P3 O7 Zn2 121.3(3) . . ?
P3 O8 Zn3 146.1(4) . . ?
P3 O9 Zn4 129.4(3) . . ?
P4 O10 Zn3 137.6(4) . . ?
P4 O11 Zn4 150.8(4) . . ?
P4 O12 Zn5 117.6(3) . . ?
P5 O13 Zn4 137.7(3) . . ?
P5 O14 Zn6 141.8(3) . . ?
P5 O15 Zn5 137.2(3) . . ?
P6 O16 Zn5 148.5(3) . . ?
P6 O17 Zn6 123.5(3) . . ?
P6 O18 Zn6 125.8(3) . 3_765 ?
O1 P1 O2 111.5(3) . . ?
O1 P1 O3 112.1(3) . . ?
O2 P1 O3 113.4(3) . . ?
O5 P2 O6 111.1(3) . . ?
O5 P2 O4 114.1(3) . . ?
O6 P2 O4 113.2(3) . . ?
O8 P3 O9 114.2(3) . . ?
O8 P3 O7 111.9(3) . . ?
O9 P3 O7 112.7(3) . . ?
O11 P4 O10 116.7(4) . . ?
O11 P4 O12 112.7(3) . . ?
O10 P4 O12 112.5(3) . . ?
O14 P5 O15 113.5(4) . . ?
O14 P5 O13 112.8(4) . . ?
O15 P5 O13 113.5(3) . . ?
O16 P6 O18 110.0(3) . . ?
O16 P6 O17 112.6(3) . . ?
O18 P6 O17 113.2(3) . . ?
O1 Zn1 O3 112.63(19) . 3_675 ?
O1 Zn1 O6 109.9(2) . 3_675 ?
O3 Zn1 O6 112.4(2) 3_675 3_675 ?
O1 Zn1 N1 105.2(2) . . ?
O3 Zn1 N1 107.7(2) 3_675 . ?
O6 Zn1 N1 108.6(2) 3_675 . ?
O7 Zn2 O4 112.7(2) . . ?
O7 Zn2 O2 115.1(2) . . ?
O4 Zn2 O2 113.2(2) . . ?
O7 Zn2 N11 105.0(2) . 3_675 ?
O4 Zn2 N11 109.3(2) . 3_675 ?
O2 Zn2 N11 100.4(2) . 3_675 ?
O10 Zn3 O8 119.1(2) . . ?
O10 Zn3 O5 114.7(3) . . ?
O8 Zn3 O5 114.1(2) . . ?
O10 Zn3 N7 100.5(2) . . ?
O8 Zn3 N7 103.9(2) . . ?
O5 Zn3 N7 100.9(2) . . ?
O11 Zn4 O13 114.7(2) . . ?
O11 Zn4 O9 117.3(2) . . ?
O13 Zn4 O9 112.3(2) . . ?
O11 Zn4 N3 103.4(3) . 2_545 ?
O13 Zn4 N3 101.7(3) . 2_545 ?
O9 Zn4 N3 105.3(2) . 2_545 ?
O15 Zn5 O16 115.0(2) . . ?
O15 Zn5 O12 113.4(3) . . ?
O16 Zn5 O12 110.7(2) . . ?
O15 Zn5 N5 111.6(2) . 4_775 ?
O16 Zn5 N5 102.3(2) . 4_775 ?
O12 Zn5 N5 102.5(2) . 4_775 ?
O18 Zn6 O14 113.1(3) 3_765 . ?
O18 Zn6 O17 114.38(19) 3_765 . ?
O14 Zn6 O17 110.0(2) . . ?
O18 Zn6 N9 109.3(2) 3_765 4_576 ?
O14 Zn6 N9 105.6(2) . 4_576 ?
O17 Zn6 N9 103.6(2) . 4_576 ?
O19 C33 C34 114(2) . . ?
O19 C33 N13 121.1(14) . . ?
C34 C33 N13 125.0(13) . . ?
C31 N13 C33 117.4(13) . . ?
C31 N13 C32 128(2) . . ?
C33 N13 C32 114.9(12) . . ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.133



