# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_mo30607b
_database_code_depnum_ccdc_archive 'CCDC 1037939'
_audit_update_record             
;
2015-01-18 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H45.33 N2 O36.17 Zn8'
_chemical_formula_weight         1871.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'

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

_cell_length_a                   52.623(3)
_cell_length_b                   52.623(3)
_cell_length_c                   52.623(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     145726(24)
_cell_formula_units_Z            48
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.33

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             44960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.607
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            399468
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         1.448
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21758
_reflns_number_gt                13765
_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.
 
 The DFIX and ISOR commands have been used to restrain the guest
 water oxygen atoms and methylamines.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1438P)²+2746.1440P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21758
_refine_ls_number_parameters     939
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.3012
_refine_ls_wR_factor_gt          0.2331
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_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
Zn1 Zn 0.21976(2) 0.37890(2) 0.87599(2) 0.0301(3) Uani 1 1 d . . . . .
Zn2 Zn 0.27720(3) 0.37437(3) 0.88053(2) 0.0665(5) Uani 1 1 d . . . . .
Zn3 Zn 0.24899(2) 0.42790(2) 0.87944(2) 0.0323(3) Uani 1 1 d . . . . .
Zn4 Zn 0.24980(2) 0.39437(2) 0.92958(2) 0.0316(3) Uani 1 1 d . . . . .
Zn5 Zn 0.11862(2) 0.37313(2) 0.76855(2) 0.0280(3) Uani 1 1 d . . . . .
Zn6 Zn 0.11224(2) 0.38376(2) 0.70935(2) 0.0251(2) Uani 1 1 d D . . . .
Zn7 Zn 0.09781(2) 0.42855(2) 0.74644(2) 0.0255(2) Uani 1 1 d . . . . .
Zn8 Zn 0.06424(2) 0.37974(2) 0.74368(2) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.24089(15) 0.38302(19) 0.83831(13) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.34290(13) 0.37023(17) 0.78185(13) 0.057(2) Uani 1 1 d . . . . .
O4 O 0.33466(13) 0.38467(17) 0.74299(14) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.15573(13) 0.37604(17) 0.75524(14) 0.055(2) Uani 1 1 d . . . . .
O6 O 0.14911(14) 0.3931(2) 0.71670(19) 0.083(3) Uani 1 1 d . U . . .
O7 O 0.25271(14) 0.38646(17) 0.66219(13) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.21180(17) 0.3796(2) 0.65316(15) 0.075(3) Uani 1 1 d . U . . .
O9 O 0.19440(12) 0.40102(11) 0.85969(11) 0.0328(14) Uani 1 1 d . . . . .
O10 O 0.21654(14) 0.43710(12) 0.86345(15) 0.052(2) Uani 1 1 d . . . . .
O11 O 0.12692(13) 0.40207(12) 0.79365(12) 0.0406(16) Uani 1 1 d . . . . .
O12 O 0.11558(13) 0.43939(13) 0.77680(14) 0.0472(18) Uani 1 1 d . . . . .
O13 O 0.11475(13) 0.55246(12) 0.78107(14) 0.0461(18) Uani 1 1 d . . . . .
O15 O 0.18700(14) 0.58122(14) 0.87288(14) 0.0529(19) Uani 1 1 d . . . . .
O16 O 0.21523(17) 0.55170(15) 0.8607(2) 0.078(3) Uani 1 1 d . . . . .
O17 O 0.19694(16) 0.37479(16) 0.90851(14) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.22069(18) 0.37793(17) 0.94362(14) 0.072(3) Uani 1 1 d . . . . .
O19 O 0.1390(2) 0.27657(18) 0.94078(16) 0.085(3) Uani 1 1 d . . . . .
O20 O 0.13026(18) 0.30355(17) 0.90919(16) 0.072(3) Uani 1 1 d . . . . .
O21 O 0.19874(12) 0.36438(12) 1.09392(11) 0.0366(15) Uani 1 1 d . . . . .
O22 O 0.21882(16) 0.37745(15) 1.05812(13) 0.060(2) Uani 1 1 d . . . . .
O23 O 0.13746(18) 0.27334(15) 1.05211(14) 0.068(3) Uani 1 1 d . . . . .
O24 O 0.13733(13) 0.29439(12) 1.08841(11) 0.0377(15) Uani 1 1 d . . . . .
O25 O 0.04068(14) 0.40836(13) 0.7433(2) 0.081(3) Uani 1 1 d . . . . .
O26 O 0.06346(12) 0.44336(11) 0.74781(14) 0.0398(16) Uani 1 1 d . . . . .
O27 O -0.04881(14) 0.40782(13) 0.74678(19) 0.067(3) Uani 1 1 d . . . . .
O28 O -0.07135(11) 0.44378(12) 0.75155(14) 0.0429(17) Uani 1 1 d . . . . .
O50 O 0.09821(10) 0.39243(10) 0.74300(10) 0.0250(12) Uani 1 1 d . . . . .
O51 O 0.24912(11) 0.39401(11) 0.89306(11) 0.0298(13) Uani 1 1 d . . . . .
C1 C 0.2617(2) 0.3758(2) 0.83172(18) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.2683(2) 0.3767(3) 0.80378(19) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.2938(2) 0.3758(2) 0.79671(19) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.3067 0.3742 0.8093 0.063 Uiso 1 1 calc R U . . .
C4 C 0.30026(18) 0.3773(2) 0.77135(19) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.32818(19) 0.3778(2) 0.7649(2) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.2814(2) 0.3789(2) 0.75301(19) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.2860 0.3796 0.7356 0.061 Uiso 1 1 calc R U . . .
C7 C 0.24958(18) 0.3788(3) 0.78524(19) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.2323 0.3799 0.7902 0.066 Uiso 1 1 calc R U . . .
C8 C 0.25573(18) 0.3794(2) 0.75966(18) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.23546(18) 0.3805(2) 0.73980(18) 0.048(3) Uani 1 1 d . . . . .
C10 C 0.24142(19) 0.3819(2) 0.71433(18) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.2588 0.3821 0.7094 0.060 Uiso 1 1 calc R U . . .
C11 C 0.20955(19) 0.3807(2) 0.74590(18) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.2045 0.3791 0.7632 0.058 Uiso 1 1 calc R U . . .
C12 C 0.19107(18) 0.3830(2) 0.7273(2) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.1632(2) 0.3834(2) 0.7337(2) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.1978(2) 0.3845(2) 0.7026(2) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.1851 0.3867 0.6899 0.067 Uiso 1 1 calc R U . . .
C15 C 0.22295(19) 0.3830(2) 0.69569(18) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.2299(2) 0.3836(2) 0.66802(19) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.19782(17) 0.42453(15) 0.85589(16) 0.0294(19) Uani 1 1 d . . . . .
C18 C 0.17762(18) 0.43866(16) 0.84154(17) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.16109(17) 0.42548(16) 0.82584(16) 0.0298(19) Uani 1 1 d . . . . .
H19 H 0.1614 0.4074 0.8252 0.036 Uiso 1 1 calc R U . . .
C20 C 0.14411(17) 0.43927(16) 0.81099(17) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.12749(16) 0.42571(16) 0.79229(17) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.14289(18) 0.46546(17) 0.81291(18) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.1308 0.4746 0.8031 0.045 Uiso 1 1 calc R U . . .
C23 C 0.17666(18) 0.46505(17) 0.84303(18) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.1882 0.4738 0.8538 0.046 Uiso 1 1 calc R U . . .
C24 C 0.15920(18) 0.47850(17) 0.82904(19) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.15759(18) 0.50731(17) 0.83082(19) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.13979(18) 0.52100(16) 0.81695(19) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.1285 0.5122 0.8059 0.045 Uiso 1 1 calc R U . . .
C27 C 0.13819(19) 0.54744(18) 0.81887(19) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.11170(15) 0.58271(14) 0.81034(15) 0.056(2) Uani 1 1 d . . . . .
C29 C 0.15457(18) 0.56039(17) 0.83470(18) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.1530 0.5783 0.8368 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1732(2) 0.54711(18) 0.8474(2) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.1928(2) 0.56120(18) 0.8620(2) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.1747(2) 0.52124(17) 0.8453(2) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.1879 0.5125 0.8540 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2012(2) 0.3705(2) 0.9310(2) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.1831(2) 0.3533(2) 0.94510(19) 0.049(3) Uani 1 1 d . . . . .
C35 C 0.1678(2) 0.3369(2) 0.93122(19) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.1668 0.3381 0.9132 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1540(2) 0.3185(2) 0.94433(18) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.1395(2) 0.2985(2) 0.93015(19) 0.053(3) Uani 1 1 d . . . . .
C38 C 0.1549(2) 0.3179(2) 0.97095(18) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.1453 0.3054 0.9797 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1838(2) 0.35218(19) 0.97182(18) 0.044(3) Uani 1 1 d . . . . .
H39 H 0.1945 0.3635 0.9809 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1692(2) 0.33501(19) 0.98495(17) 0.042(2) Uani 1 1 d . . . . .
C41 C 0.1697(2) 0.33356(19) 1.01376(18) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.18423(19) 0.35022(19) 1.02835(17) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.1941 0.3629 1.0200 0.049 Uiso 1 1 calc R U . . .
C43 C 0.18472(18) 0.34884(17) 1.05464(17) 0.036(2) Uani 1 1 d . . . . .
C44 C 0.2022(2) 0.36515(19) 1.06979(18) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.17039(18) 0.33080(17) 1.06715(16) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.1700 0.3302 1.0852 0.040 Uiso 1 1 calc R U . . .
C46 C 0.15639(18) 0.31338(18) 1.05246(17) 0.038(2) Uani 1 1 d . . . . .
C47 C 0.14259(19) 0.29214(18) 1.06586(18) 0.039(2) Uani 1 1 d . . . . .
C48 C 0.1565(2) 0.31468(19) 1.02626(18) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.1473 0.3024 1.0167 0.054 Uiso 1 1 calc R U . . .
C49 C 0.04304(18) 0.43151(17) 0.7463(2) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.01866(18) 0.44624(18) 0.7472(2) 0.046(3) Uani 1 1 d . . . . .
C51 C -0.00421(19) 0.43314(19) 0.7475(2) 0.053(3) Uani 1 1 d . . . . .
H51 H -0.0044 0.4151 0.7466 0.064 Uiso 1 1 calc R U . . .
C52 C -0.02643(19) 0.44632(19) 0.7490(2) 0.049(3) Uani 1 1 d . . . . .
C53 C -0.05069(18) 0.43162(18) 0.7492(2) 0.039(2) Uani 1 1 d . . . . .
C54 C -0.02662(19) 0.4725(2) 0.7500(3) 0.056(3) Uani 1 1 d . . . . .
H54 H -0.0423 0.4813 0.7514 0.068 Uiso 1 1 calc R U . . .
C55 C -0.00383(18) 0.48598(18) 0.7490(2) 0.051(3) Uani 1 1 d . . . . .
C56 C 0.01882(18) 0.4724(2) 0.7484(2) 0.054(3) Uani 1 1 d . . . . .
H56 H 0.0346 0.4812 0.7489 0.065 Uiso 1 1 calc R U . . .
C100 C 0.1159(9) 0.3772(8) 0.8666(9) 0.33(2) Uani 1 1 d D U . . .
C101 C 0.2474(10) 0.4972(11) 0.8176(9) 0.34(3) Uani 1 1 d D U . . .
N1 N 0.1374(6) 0.3576(6) 0.8618(5) 0.231(13) Uani 1 1 d D U . . .
N2 N 0.2464(6) 0.4948(5) 0.8468(9) 0.245(15) Uani 1 1 d D U . . .
O100 O 0.1402(3) 0.3496(3) 0.7964(3) 0.140(5) Uani 1 1 d . U . . .
O101 O 0.1300(7) 0.3775(8) 0.6729(4) 0.46(2) Uani 1 1 d D U . . .
O2 O 0.27918(14) 0.36707(16) 0.84533(12) 0.054(2) Uani 1 1 d . . . . .
C28 C 0.11995(19) 0.56176(19) 0.8022(2) 0.042(2) Uani 1 1 d . . . . .
O102 O 0.1296(3) 0.3704(3) 0.6296(3) 0.128(8) Uani 1 3 d S TU P . .
O103 O 0.1872(12) 0.3128(12) 0.6872(12) 0.52(6) Uani 1 3 d S T P . .
O107 O 0.2195(7) 0.4091(7) 0.0008(4) 0.339(17) Uani 1 1 d . U . . .
O104 O 0.0799(7) 0.4970(5) 0.7812(7) 0.330(17) Uani 1 1 d . U . . .
O106 O 0.2499(10) 0.3019(11) 0.9547(11) 0.55(3) Uani 1 1 d . U . . .
O105 O 0.124(2) 0.5000 0.7500 0.71(9) Uani 1 2 d S T 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 O3 1.920(7) 42_655 ?
Zn1 O51 1.956(6) . ?
Zn1 O9 1.967(6) . ?
Zn1 O17 2.102(7) . ?
Zn1 O1 2.284(7) . ?
Zn2 O2 1.895(7) . ?
Zn2 O51 1.920(6) . ?
Zn2 O21 1.920(6) 15_546 ?
Zn2 O4 2.354(7) 42_655 ?
Zn2 O20 2.367(8) 48_546 ?
Zn3 O19 1.873(8) 48_546 ?
Zn3 O51 1.922(6) . ?
Zn3 O27 1.936(7) 17_455 ?
Zn3 O10 1.964(6) . ?
Zn4 O18 1.908(8) . ?
Zn4 O51 1.922(6) . ?
Zn4 O28 1.954(6) 17_455 ?
Zn4 O22 1.984(7) 15_546 ?
Zn5 O50 1.998(6) . ?
Zn5 O7 2.055(7) 12_565 ?
Zn5 O11 2.063(6) . ?
Zn5 O5 2.080(7) . ?
Zn5 O24 2.163(6) 32_466 ?
Zn5 O100 2.231(14) . ?
Zn6 O50 1.972(6) . ?
Zn6 O8 1.994(8) 12_565 ?
Zn6 O6 2.039(8) . ?
Zn6 O14 2.046(7) 16_456 ?
Zn6 O15 2.092(7) 21_445 ?
Zn6 O101 2.158(19) . ?
Zn7 O50 1.910(6) . ?
Zn7 O12 1.937(7) . ?
Zn7 O26 1.970(6) . ?
Zn7 O13 1.972(6) 16_456 ?
Zn7 Zn8 3.1207(13) . ?
Zn8 O50 1.909(5) . ?
Zn8 O23 1.914(7) 32_466 ?
Zn8 O16 1.920(8) 21_445 ?
Zn8 O25 1.951(7) . ?
O1 C1 1.210(13) . ?
O3 C5 1.248(12) . ?
O3 Zn1 1.921(7) 48_546 ?
O4 C5 1.254(13) . ?
O4 Zn2 2.354(7) 48_546 ?
O5 C13 1.264(14) . ?
O6 C13 1.268(13) . ?
O7 C16 1.246(14) . ?
O7 Zn5 2.055(7) 6_456 ?
O8 C16 1.252(13) . ?
O8 Zn6 1.994(8) 6_456 ?
O9 C17 1.266(10) . ?
O10 C17 1.251(10) . ?
O11 C21 1.246(10) . ?
O12 C21 1.255(11) . ?
O13 C28 1.247(12) . ?
O13 Zn7 1.972(6) 16_456 ?
O15 C31 1.237(12) . ?
O15 Zn6 2.092(7) 17_455 ?
O16 C31 1.284(13) . ?
O16 Zn8 1.920(8) 17_455 ?
O17 C33 1.225(13) . ?
O18 C33 1.281(14) . ?
O19 C37 1.282(14) . ?
O19 Zn3 1.873(8) 42_655 ?
O20 C37 1.234(13) . ?
O20 Zn2 2.367(8) 42_655 ?
O21 C44 1.283(11) . ?
O21 Zn2 1.920(6) 15_546 ?
O22 C44 1.251(12) . ?
O22 Zn4 1.984(7) 15_546 ?
O23 C47 1.255(12) . ?
O23 Zn8 1.914(7) 35_656 ?
O24 C47 1.224(11) . ?
O24 Zn5 2.163(6) 35_656 ?
O25 C49 1.234(12) . ?
O26 C49 1.245(11) . ?
O27 C53 1.263(12) . ?
O27 Zn3 1.936(7) 21_445 ?
O28 C53 1.268(11) . ?
O28 Zn4 1.955(6) 21_445 ?
C1 O2 1.253(12) . ?
C1 C2 1.512(14) . ?
C2 C7 1.391(14) . ?
C2 C3 1.394(15) . ?
C3 C4 1.379(14) . ?
C4 C6 1.388(14) . ?
C4 C5 1.509(13) . ?
C6 C8 1.394(14) . ?
C7 C8 1.385(14) . ?
C8 C9 1.494(13) . ?
C9 C10 1.378(13) . ?
C9 C11 1.400(13) . ?
C10 C15 1.382(13) . ?
C11 C12 1.385(14) . ?
C12 C14 1.350(15) . ?
C12 C13 1.503(14) . ?
C14 C15 1.373(14) . ?
C15 C16 1.502(14) . ?
C17 C18 1.501(12) . ?
C18 C19 1.385(12) . ?
C18 C23 1.392(12) . ?
C19 C20 1.391(12) . ?
C20 C22 1.384(12) . ?
C20 C21 1.498(11) . ?
C22 C24 1.388(12) . ?
C23 C24 1.374(12) . ?
C24 C25 1.521(13) . ?
C25 C26 1.389(12) . ?
C25 C32 1.389(13) . ?
C26 C27 1.398(13) . ?
C27 C29 1.379(13) . ?
C27 C28 1.502(13) . ?
O14 C28 1.259(12) . ?
O14 Zn6 2.046(7) 16_456 ?
C29 C30 1.378(13) . ?
C30 C32 1.369(13) . ?
C30 C31 1.482(13) . ?
C33 C34 1.512(14) . ?
C34 C35 1.389(14) . ?
C34 C39 1.408(13) . ?
C35 C36 1.393(14) . ?
C36 C38 1.402(13) . ?
C36 C37 1.500(14) . ?
C38 C40 1.384(13) . ?
C39 C40 1.373(13) . ?
C40 C41 1.518(13) . ?
C41 C48 1.381(13) . ?
C41 C42 1.393(13) . ?
C42 C43 1.385(13) . ?
C43 C45 1.380(12) . ?
C43 C44 1.488(13) . ?
C45 C46 1.407(12) . ?
C46 C48 1.380(13) . ?
C46 C47 1.508(12) . ?
C49 C50 1.499(13) . ?
C50 C56 1.378(14) . ?
C50 C51 1.387(14) . ?
C51 C52 1.362(14) . ?
C52 C54 1.376(14) . ?
C52 C53 1.493(13) . ?
C54 C55 1.395(13) . ?
C55 C56 1.391(13) . ?
C55 C55 1.480(19) 16_456 ?
C100 N1 1.552(19) . ?
C101 N2 1.542(19) . ?

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
O3 Zn1 O51 120.5(3) 42_655 . ?
O3 Zn1 O9 119.0(3) 42_655 . ?
O51 Zn1 O9 119.7(2) . . ?
O3 Zn1 O17 90.1(4) 42_655 . ?
O51 Zn1 O17 96.9(3) . . ?
O9 Zn1 O17 91.6(3) . . ?
O3 Zn1 O1 88.7(4) 42_655 . ?
O51 Zn1 O1 88.6(3) . . ?
O9 Zn1 O1 84.0(3) . . ?
O17 Zn1 O1 174.2(3) . . ?
O2 Zn2 O51 119.2(3) . . ?
O2 Zn2 O21 126.3(3) . 15_546 ?
O51 Zn2 O21 114.5(3) . 15_546 ?
O2 Zn2 O4 86.3(3) . 42_655 ?
O51 Zn2 O4 95.7(3) . 42_655 ?
O21 Zn2 O4 89.4(3) 15_546 42_655 ?
O2 Zn2 O20 83.7(4) . 48_546 ?
O51 Zn2 O20 96.7(3) . 48_546 ?
O21 Zn2 O20 89.6(3) 15_546 48_546 ?
O4 Zn2 O20 166.8(3) 42_655 48_546 ?
O19 Zn3 O51 121.7(3) 48_546 . ?
O19 Zn3 O27 102.5(4) 48_546 17_455 ?
O51 Zn3 O27 107.5(3) . 17_455 ?
O19 Zn3 O10 111.3(4) 48_546 . ?
O51 Zn3 O10 113.1(3) . . ?
O27 Zn3 O10 97.0(4) 17_455 . ?
O18 Zn4 O51 111.6(3) . . ?
O18 Zn4 O28 107.9(3) . 17_455 ?
O51 Zn4 O28 113.1(3) . 17_455 ?
O18 Zn4 O22 109.8(4) . 15_546 ?
O51 Zn4 O22 109.7(3) . 15_546 ?
O28 Zn4 O22 104.5(3) 17_455 15_546 ?
O50 Zn5 O7 96.7(3) . 12_565 ?
O50 Zn5 O11 99.8(2) . . ?
O7 Zn5 O11 162.8(3) 12_565 . ?
O50 Zn5 O5 103.9(3) . . ?
O7 Zn5 O5 93.0(3) 12_565 . ?
O11 Zn5 O5 87.9(3) . . ?
O50 Zn5 O24 99.1(2) . 32_466 ?
O7 Zn5 O24 86.0(3) 12_565 32_466 ?
O11 Zn5 O24 86.6(3) . 32_466 ?
O5 Zn5 O24 157.0(3) . 32_466 ?
O50 Zn5 O100 176.7(4) . . ?
O7 Zn5 O100 80.2(5) 12_565 . ?
O11 Zn5 O100 83.2(4) . . ?
O5 Zn5 O100 77.6(4) . . ?
O24 Zn5 O100 79.6(4) 32_466 . ?
O50 Zn6 O8 104.4(3) . 12_565 ?
O50 Zn6 O6 97.5(3) . . ?
O8 Zn6 O6 91.0(4) 12_565 . ?
O50 Zn6 O14 104.5(3) . 16_456 ?
O8 Zn6 O14 151.2(4) 12_565 16_456 ?
O6 Zn6 O14 84.3(3) . 16_456 ?
O50 Zn6 O15 106.0(3) . 21_445 ?
O8 Zn6 O15 86.5(4) 12_565 21_445 ?
O6 Zn6 O15 156.3(4) . 21_445 ?
O14 Zn6 O15 86.6(3) 16_456 21_445 ?
O50 Zn6 O101 174.3(13) . . ?
O8 Zn6 O101 79.4(11) 12_565 . ?
O6 Zn6 O101 78.0(11) . . ?
O14 Zn6 O101 71.8(10) 16_456 . ?
O15 Zn6 O101 78.3(11) 21_445 . ?
O50 Zn7 O12 111.5(3) . . ?
O50 Zn7 O26 114.0(2) . . ?
O12 Zn7 O26 107.2(3) . . ?
O50 Zn7 O13 115.5(3) . 16_456 ?
O12 Zn7 O13 103.8(3) . 16_456 ?
O26 Zn7 O13 104.0(3) . 16_456 ?
O50 Zn7 Zn8 35.17(16) . . ?
O12 Zn7 Zn8 123.6(2) . . ?
O26 Zn7 Zn8 78.92(18) . . ?
O13 Zn7 Zn8 129.7(2) 16_456 . ?
O50 Zn8 O23 119.5(3) . 32_466 ?
O50 Zn8 O16 119.3(3) . 21_445 ?
O23 Zn8 O16 105.9(4) 32_466 21_445 ?
O50 Zn8 O25 109.0(3) . . ?
O23 Zn8 O25 99.3(4) 32_466 . ?
O16 Zn8 O25 100.3(4) 21_445 . ?
O50 Zn8 Zn7 35.20(17) . . ?
O23 Zn8 Zn7 122.7(3) 32_466 . ?
O16 Zn8 Zn7 131.4(3) 21_445 . ?
O25 Zn8 Zn7 74.0(2) . . ?
C1 O1 Zn1 131.3(7) . . ?
C5 O3 Zn1 122.0(7) . 48_546 ?
C5 O4 Zn2 129.0(7) . 48_546 ?
C13 O5 Zn5 128.2(7) . . ?
C13 O6 Zn6 126.4(8) . . ?
C16 O7 Zn5 126.7(7) . 6_456 ?
C16 O8 Zn6 128.5(8) . 6_456 ?
C17 O9 Zn1 123.4(6) . . ?
C17 O10 Zn3 133.6(6) . . ?
C21 O11 Zn5 134.8(6) . . ?
C21 O12 Zn7 127.4(6) . . ?
C28 O13 Zn7 123.8(6) . 16_456 ?
C31 O15 Zn6 130.8(8) . 17_455 ?
C31 O16 Zn8 123.7(7) . 17_455 ?
C33 O17 Zn1 134.4(8) . . ?
C33 O18 Zn4 125.4(7) . . ?
C37 O19 Zn3 123.3(7) . 42_655 ?
C37 O20 Zn2 131.3(8) . 42_655 ?
C44 O21 Zn2 126.3(6) . 15_546 ?
C44 O22 Zn4 131.0(6) . 15_546 ?
C47 O23 Zn8 123.5(6) . 35_656 ?
C47 O24 Zn5 135.2(6) . 35_656 ?
C49 O25 Zn8 134.2(7) . . ?
C49 O26 Zn7 126.3(6) . . ?
C53 O27 Zn3 135.2(7) . 21_445 ?
C53 O28 Zn4 126.5(6) . 21_445 ?
Zn8 O50 Zn7 109.6(3) . . ?
Zn8 O50 Zn6 106.7(3) . . ?
Zn7 O50 Zn6 108.6(3) . . ?
Zn8 O50 Zn5 108.2(3) . . ?
Zn7 O50 Zn5 116.6(3) . . ?
Zn6 O50 Zn5 106.6(3) . . ?
Zn2 O51 Zn3 112.0(3) . . ?
Zn2 O51 Zn4 109.5(3) . . ?
Zn3 O51 Zn4 111.3(3) . . ?
Zn2 O51 Zn1 103.4(3) . . ?
Zn3 O51 Zn1 101.7(3) . . ?
Zn4 O51 Zn1 118.5(3) . . ?
O1 C1 O2 128.0(9) . . ?
O1 C1 C2 118.5(9) . . ?
O2 C1 C2 113.5(10) . . ?
C7 C2 C3 119.9(9) . . ?
C7 C2 C1 121.4(9) . . ?
C3 C2 C1 118.7(9) . . ?
C4 C3 C2 119.5(9) . . ?
C3 C4 C6 120.0(9) . . ?
C3 C4 C5 117.3(9) . . ?
C6 C4 C5 122.6(9) . . ?
O3 C5 O4 125.5(9) . . ?
O3 C5 C4 115.9(9) . . ?
O4 C5 C4 118.5(9) . . ?
C4 C6 C8 121.3(9) . . ?
C8 C7 C2 121.2(9) . . ?
C7 C8 C6 118.0(9) . . ?
C7 C8 C9 120.9(9) . . ?
C6 C8 C9 121.1(9) . . ?
C10 C9 C11 116.4(9) . . ?
C10 C9 C8 121.3(9) . . ?
C11 C9 C8 122.4(9) . . ?
C9 C10 C15 122.1(9) . . ?
C12 C11 C9 121.5(9) . . ?
C14 C12 C11 120.0(9) . . ?
C14 C12 C13 118.1(9) . . ?
C11 C12 C13 121.9(10) . . ?
O5 C13 O6 125.0(10) . . ?
O5 C13 C12 120.0(9) . . ?
O6 C13 C12 114.9(11) . . ?
C12 C14 C15 120.4(9) . . ?
C14 C15 C10 119.4(9) . . ?
C14 C15 C16 119.4(9) . . ?
C10 C15 C16 121.1(9) . . ?
O7 C16 O8 126.9(10) . . ?
O7 C16 C15 118.5(9) . . ?
O8 C16 C15 114.5(11) . . ?
O10 C17 O9 125.3(8) . . ?
O10 C17 C18 117.1(8) . . ?
O9 C17 C18 117.5(7) . . ?
C19 C18 C23 120.7(8) . . ?
C19 C18 C17 119.8(8) . . ?
C23 C18 C17 119.4(8) . . ?
C18 C19 C20 118.5(8) . . ?
C22 C20 C19 120.6(8) . . ?
C22 C20 C21 119.7(8) . . ?
C19 C20 C21 119.7(8) . . ?
O11 C21 O12 126.7(8) . . ?
O11 C21 C20 116.9(8) . . ?
O12 C21 C20 116.4(8) . . ?
C20 C22 C24 120.5(8) . . ?
C24 C23 C18 120.5(8) . . ?
C23 C24 C22 119.1(8) . . ?
C23 C24 C25 121.2(8) . . ?
C22 C24 C25 119.7(8) . . ?
C26 C25 C32 116.9(8) . . ?
C26 C25 C24 121.5(8) . . ?
C32 C25 C24 121.5(8) . . ?
C25 C26 C27 121.3(8) . . ?
C29 C27 C26 119.9(8) . . ?
C29 C27 C28 120.2(9) . . ?
C26 C27 C28 119.7(9) . . ?
C28 O14 Zn6 125.3(7) . 16_456 ?
C30 C29 C27 119.2(8) . . ?
C32 C30 C29 120.4(9) . . ?
C32 C30 C31 120.0(9) . . ?
C29 C30 C31 119.5(8) . . ?
O15 C31 O16 125.6(10) . . ?
O15 C31 C30 119.6(10) . . ?
O16 C31 C30 114.7(9) . . ?
C30 C32 C25 122.1(9) . . ?
O17 C33 O18 126.3(10) . . ?
O17 C33 C34 117.9(10) . . ?
O18 C33 C34 115.6(10) . . ?
C35 C34 C39 120.9(9) . . ?
C35 C34 C33 118.7(9) . . ?
C39 C34 C33 120.0(9) . . ?
C34 C35 C36 118.3(9) . . ?
C35 C36 C38 119.5(9) . . ?
C35 C36 C37 120.5(9) . . ?
C38 C36 C37 119.9(9) . . ?
O20 C37 O19 125.2(10) . . ?
O20 C37 C36 119.5(10) . . ?
O19 C37 C36 115.2(9) . . ?
C40 C38 C36 122.4(9) . . ?
C40 C39 C34 121.1(9) . . ?
C39 C40 C38 117.6(9) . . ?
C39 C40 C41 121.7(8) . . ?
C38 C40 C41 120.6(8) . . ?
C48 C41 C42 117.8(9) . . ?
C48 C41 C40 120.2(8) . . ?
C42 C41 C40 122.0(8) . . ?
C43 C42 C41 121.9(8) . . ?
C45 C43 C42 120.2(8) . . ?
C45 C43 C44 118.6(8) . . ?
C42 C43 C44 121.1(8) . . ?
O22 C44 O21 126.9(9) . . ?
O22 C44 C43 117.9(8) . . ?
O21 C44 C43 115.2(8) . . ?
C43 C45 C46 118.2(8) . . ?
C48 C46 C45 121.0(8) . . ?
C48 C46 C47 120.4(8) . . ?
C45 C46 C47 118.6(8) . . ?
O24 C47 O23 125.9(9) . . ?
O24 C47 C46 119.4(8) . . ?
O23 C47 C46 114.7(8) . . ?
C46 C48 C41 120.9(9) . . ?
O25 C49 O26 126.1(9) . . ?
O25 C49 C50 115.4(9) . . ?
O26 C49 C50 118.5(8) . . ?
C56 C50 C51 120.1(9) . . ?
C56 C50 C49 120.8(8) . . ?
C51 C50 C49 119.1(9) . . ?
C52 C51 C50 119.5(9) . . ?
C51 C52 C54 121.1(9) . . ?
C51 C52 C53 118.1(9) . . ?
C54 C52 C53 120.8(9) . . ?
O27 C53 O28 125.3(9) . . ?
O27 C53 C52 116.5(9) . . ?
O28 C53 C52 118.2(8) . . ?
C52 C54 C55 120.1(10) . . ?
C56 C55 C54 118.4(9) . . ?
C56 C55 C55 121.0(6) . 16_456 ?
C54 C55 C55 120.4(6) . 16_456 ?
C50 C56 C55 120.6(9) . . ?
C1 O2 Zn2 116.3(7) . . ?
O13 C28 O14 124.8(9) . . ?
O13 C28 C27 117.7(9) . . ?
O14 C28 C27 117.5(10) . . ?

_refine_diff_density_max         2.247
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.240

_vrf_PLAT242_mo30607b            
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... Zn6 Check
RESPONSE: The neighbor O101 which bonded to the Zn6 is in large disorder.
;
_vrf_PLAT430_mo30607b            
;
PROBLEM: Short Inter D...A Contact O101 .. O102 .. 2.31 Ang.
RESPONSE: The guest water oxygen atoms in this structure are in disorder.
;
_vrf_PLAT602_mo30607b            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This is a porous structure with theoretical accessible pore 
volue per cell over 60%.
;

_shelxl_version_number           2013-2

