# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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/. 
# 
# Audit and citation data items have may 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_m110614f
_database_code_depnum_ccdc_archive 'CCDC 908787'
_audit_update_record             
;
2012-11-01 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H50 N2 O10'
_chemical_formula_weight         959.02

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'-x+1/2, -y+1/2, z+1'
'x+1/2, y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'-x+1, -y, z+1'
'x+1/2, y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'-x+1, -y+1/2, z+1/2'

_cell_length_a                   20.642(12)
_cell_length_b                   78.16(5)
_cell_length_c                   8.624(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13914(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8046
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7394
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -99
_diffrn_reflns_limit_k_max       100
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.23
_reflns_number_total             7394
_reflns_number_gt                5580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1939P)²+4.3012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_number_reflns         7394
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.3052
_refine_ls_wR_factor_gt          0.2908
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0320(3) -0.02817(9) 0.3934(5) 0.161(2) Uani 1 1 d . . .
H1 H -0.0680 -0.0329 0.3774 0.242 Uiso 1 1 calc R . .
O2 O 0.0087(3) -0.05568(9) 0.3666(6) 0.169(2) Uani 1 1 d . . .
O3 O 0.5328(3) 0.14196(4) 0.4640(13) 0.311(7) Uani 1 1 d . . .
O4 O 0.4401(3) 0.14246(4) 0.3476(13) 0.305(7) Uani 1 1 d . . .
H4 H 0.4401 0.1526 0.3812 0.457 Uiso 1 1 calc R . .
C18 C 0.48323(16) 0.06037(4) 0.3793(5) 0.0732(9) Uani 1 1 d . . .
C15 C 0.47847(15) 0.02438(3) 0.3668(3) 0.0590(7) Uani 1 1 d . . .
C19 C 0.51518(19) 0.05034(4) 0.4935(5) 0.0754(9) Uani 1 1 d . . .
H19 H 0.5381 0.0558 0.5752 0.091 Uiso 1 1 calc R . .
C11 C 0.40657(14) -0.00125(3) 0.3540(4) 0.0590(7) Uani 1 1 d . . .
C20 C 0.51311(16) 0.03281(4) 0.4867(4) 0.0661(7) Uani 1 1 d . . .
H20 H 0.5351 0.0262 0.5630 0.079 Uiso 1 1 calc R . .
C13 C 0.32226(16) -0.01919(4) 0.2383(4) 0.0711(9) Uani 1 1 d . . .
H13 H 0.3102 -0.0276 0.1638 0.085 Uiso 1 1 calc R . .
C27 C 0.4845(3) 0.13390(6) 0.4157(18) 0.256(8) Uani 1 1 d . . .
C21 C 0.4847(2) 0.07940(5) 0.3846(8) 0.1020(16) Uani 1 1 d . . .
C3 C 0.0924(2) -0.01468(9) 0.3743(5) 0.1058(17) Uani 1 1 d . . .
H3 H 0.0575 -0.0071 0.3944 0.127 Uiso 1 1 calc R . .
C22 C 0.43363(18) 0.08891(5) 0.3248(9) 0.115(2) Uani 1 1 d . . .
H22 H 0.3968 0.0832 0.2843 0.138 Uiso 1 1 calc R . .
C24 C 0.4833(3) 0.11534(5) 0.4097(13) 0.180(5) Uani 1 1 d . . .
C17 C 0.44922(17) 0.05204(4) 0.2619(5) 0.0735(9) Uani 1 1 d . . .
H17 H 0.4274 0.0585 0.1846 0.088 Uiso 1 1 calc R . .
C26 C 0.5372(2) 0.08852(5) 0.4514(11) 0.132(3) Uani 1 1 d . . .
H26 H 0.5739 0.0823 0.4866 0.158 Uiso 1 1 calc R . .
C16 C 0.44722(16) 0.03429(3) 0.2580(4) 0.0659(7) Uani 1 1 d . . .
H16 H 0.4235 0.0288 0.1777 0.079 Uiso 1 1 calc R . .
C14 C 0.47387(15) 0.00513(3) 0.3589(3) 0.0578(6) Uani 1 1 d . . .
C6 C 0.1949(4) -0.03614(9) 0.3066(8) 0.136(2) Uani 1 1 d . . .
H6 H 0.2291 -0.0437 0.2794 0.163 Uiso 1 1 calc R . .
C10 C 0.35665(15) 0.00567(4) 0.4516(4) 0.0605(7) Uani 1 1 d . . .
H10 H 0.3676 0.0145 0.5227 0.073 Uiso 1 1 calc R . .
C9 C 0.29459(17) 0.00007(4) 0.4461(4) 0.0672(8) Uani 1 1 d . . .
H9 H 0.2638 0.0048 0.5159 0.081 Uiso 1 1 calc R . .
C8 C 0.27418(17) -0.01253(5) 0.3404(4) 0.0717(8) Uani 1 1 d . . .
C12 C 0.38625(19) -0.01379(4) 0.2448(4) 0.0726(9) Uani 1 1 d . . .
H12 H 0.4170 -0.0185 0.1751 0.087 Uiso 1 1 calc R . .
C5 C 0.20676(19) -0.01843(6) 0.3377(5) 0.0837(10) Uani 1 1 d . . .
C2 C 0.0781(3) -0.03136(12) 0.3505(6) 0.130(2) Uani 1 1 d . . .
C23 C 0.4356(3) 0.10679(5) 0.3231(11) 0.164(4) Uani 1 1 d . . .
H23 H 0.4050 0.1131 0.2640 0.196 Uiso 1 1 calc R . .
C1 C 0.0175(5) -0.03998(19) 0.3680(9) 0.167(4) Uani 1 1 d . . .
C4 C 0.15544(18) -0.00784(6) 0.3713(4) 0.0812(10) Uani 1 1 d . . .
H4A H 0.1625 0.0039 0.3923 0.097 Uiso 1 1 calc R . .
C25 C 0.5368(3) 0.10576(6) 0.4665(16) 0.197(5) Uani 1 1 d . . .
H25 H 0.5722 0.1114 0.5149 0.236 Uiso 1 1 calc R . .
C7 C 0.1289(4) -0.04194(11) 0.3184(10) 0.149(3) Uani 1 1 d . . .
H7 H 0.1202 -0.0538 0.3029 0.179 Uiso 1 1 calc R . .
N1 N 0.23034(18) 0.05195(5) 0.2193(11) 0.156(3) Uani 1 1 d . . .
O5 O 0.1893(4) 0.07588(6) 0.1310(15) 0.290(7) Uani 1 1 d . . .
C28 C 0.2294(3) 0.06813(6) 0.1914(16) 0.206(6) Uani 1 1 d . . .
H28 H 0.2662 0.0744 0.2248 0.247 Uiso 1 1 calc R . .
C30 C 0.1766(4) 0.04126(8) 0.1526(13) 0.156(3) Uani 1 1 d . . .
H30A H 0.1483 0.0485 0.0890 0.233 Uiso 1 1 calc R . .
H30B H 0.1513 0.0362 0.2370 0.233 Uiso 1 1 calc R . .
H30C H 0.1951 0.0322 0.0882 0.233 Uiso 1 1 calc R . .
C29 C 0.2742(4) 0.04352(13) 0.320(3) 0.387(16) Uani 1 1 d . . .
H29A H 0.3165 0.0425 0.2699 0.580 Uiso 1 1 calc R . .
H29B H 0.2576 0.0321 0.3451 0.580 Uiso 1 1 calc R . .
H29C H 0.2787 0.0502 0.4163 0.580 Uiso 1 1 calc R . .


_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
O1 C1 1.394(13) . ?
O1 H1 0.8400 . ?
O2 C1 1.240(13) . ?
O3 C27 1.251(6) . ?
O4 C27 1.279(7) . ?
O4 H4 0.8400 . ?
C18 C17 1.394(5) . ?
C18 C19 1.421(6) . ?
C18 C21 1.488(5) . ?
C15 C16 1.377(4) . ?
C15 C20 1.419(5) . ?
C15 C14 1.510(4) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C11 C12 1.423(5) . ?
C11 C10 1.436(4) . ?
C11 C14 1.476(5) . ?
C20 H20 0.9500 . ?
C13 C12 1.388(5) . ?
C13 C8 1.425(5) . ?
C13 H13 0.9500 . ?
C27 C24 1.452(6) . ?
C21 C22 1.388(6) . ?
C21 C26 1.420(6) . ?
C3 C2 1.352(9) . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C24 C23 1.405(7) . ?
C24 C25 1.422(7) . ?
C17 C16 1.389(4) . ?
C17 H17 0.9500 . ?
C26 C25 1.354(6) . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C14 C14 1.344(6) 12_554 ?
C6 C5 1.431(7) . ?
C6 C7 1.441(10) . ?
C6 H6 0.9500 . ?
C10 C9 1.355(5) . ?
C10 H10 0.9500 . ?
C9 C8 1.406(5) . ?
C9 H9 0.9500 . ?
C8 C5 1.466(5) . ?
C12 H12 0.9500 . ?
C5 C4 1.375(6) . ?
C2 C7 1.363(11) . ?
C2 C1 1.429(10) . ?
C23 H23 0.9500 . ?
C4 H4A 0.9500 . ?
C25 H25 0.9500 . ?
C7 H7 0.9500 . ?
N1 C28 1.288(6) . ?
N1 C29 1.420(14) . ?
N1 C30 1.503(9) . ?
O5 C28 1.150(8) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C1 O1 H1 109.5 . . ?
C27 O4 H4 109.5 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 C21 120.0(3) . . ?
C19 C18 C21 121.4(4) . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C14 120.0(3) . . ?
C20 C15 C14 121.8(3) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C12 C11 C10 115.9(3) . . ?
C12 C11 C14 121.9(3) . . ?
C10 C11 C14 122.1(3) . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
O3 C27 O4 117.5(5) . . ?
O3 C27 C24 121.9(4) . . ?
O4 C27 C24 119.6(5) . . ?
C22 C21 C26 117.5(3) . . ?
C22 C21 C18 120.5(3) . . ?
C26 C21 C18 122.0(3) . . ?
C2 C3 C4 124.4(6) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C24 C25 118.5(4) . . ?
C23 C24 C27 120.4(5) . . ?
C25 C24 C27 120.0(4) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C25 C26 C21 122.3(4) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C14 C14 C11 123.6(3) 12_554 . ?
C14 C14 C15 123.0(4) 12_554 . ?
C11 C14 C15 113.4(2) . . ?
C5 C6 C7 116.9(7) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C8 C13 116.6(3) . . ?
C9 C8 C5 121.0(4) . . ?
C13 C8 C5 122.4(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 C8 122.6(4) . . ?
C6 C5 C8 118.0(5) . . ?
C3 C2 C7 116.7(5) . . ?
C3 C2 C1 129.0(10) . . ?
C7 C2 C1 114.1(10) . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
O2 C1 O1 123.3(7) . . ?
O2 C1 C2 126.4(13) . . ?
O1 C1 C2 110.2(11) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C2 C7 C6 123.4(7) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C28 N1 C29 125.5(8) . . ?
C28 N1 C30 117.6(6) . . ?
C29 N1 C30 116.6(7) . . ?
O5 C28 N1 127.8(6) . . ?
O5 C28 H28 116.1 . . ?
N1 C28 H28 116.1 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C18 C19 C20 0.8(5) . . . . ?
C21 C18 C19 C20 179.9(4) . . . . ?
C18 C19 C20 C15 -0.8(5) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C14 C15 C20 C19 -178.3(3) . . . . ?
C17 C18 C21 C22 28.5(8) . . . . ?
C19 C18 C21 C22 -150.5(6) . . . . ?
C17 C18 C21 C26 -152.1(6) . . . . ?
C19 C18 C21 C26 28.9(8) . . . . ?
C26 C21 C22 C23 3.3(11) . . . . ?
C18 C21 C22 C23 -177.3(7) . . . . ?
O3 C27 C24 C23 -165.2(13) . . . . ?
O4 C27 C24 C23 3.4(19) . . . . ?
O3 C27 C24 C25 3(2) . . . . ?
O4 C27 C24 C25 171.5(13) . . . . ?
C19 C18 C17 C16 -0.2(6) . . . . ?
C21 C18 C17 C16 -179.2(4) . . . . ?
C22 C21 C26 C25 4.2(13) . . . . ?
C18 C21 C26 C25 -175.2(8) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
C14 C15 C16 C17 179.0(3) . . . . ?
C18 C17 C16 C15 -0.5(5) . . . . ?
C12 C11 C14 C14 -48.6(3) . . . 12_554 ?
C10 C11 C14 C14 135.8(2) . . . 12_554 ?
C12 C11 C14 C15 132.4(3) . . . . ?
C10 C11 C14 C15 -43.2(4) . . . . ?
C16 C15 C14 C14 127.2(2) . . . 12_554 ?
C20 C15 C14 C14 -54.5(3) . . . 12_554 ?
C16 C15 C14 C11 -53.8(4) . . . . ?
C20 C15 C14 C11 124.5(3) . . . . ?
C12 C11 C10 C9 3.1(4) . . . . ?
C14 C11 C10 C9 179.0(3) . . . . ?
C11 C10 C9 C8 -2.2(5) . . . . ?
C10 C9 C8 C13 -0.1(5) . . . . ?
C10 C9 C8 C5 179.6(3) . . . . ?
C12 C13 C8 C9 1.3(5) . . . . ?
C12 C13 C8 C5 -178.4(3) . . . . ?
C8 C13 C12 C11 -0.2(5) . . . . ?
C10 C11 C12 C13 -1.9(4) . . . . ?
C14 C11 C12 C13 -177.7(3) . . . . ?
C7 C6 C5 C4 -2.2(8) . . . . ?
C7 C6 C5 C8 174.5(5) . . . . ?
C9 C8 C5 C4 33.2(5) . . . . ?
C13 C8 C5 C4 -147.2(4) . . . . ?
C9 C8 C5 C6 -143.5(4) . . . . ?
C13 C8 C5 C6 36.2(6) . . . . ?
C4 C3 C2 C7 -1.5(8) . . . . ?
C4 C3 C2 C1 172.1(6) . . . . ?
C21 C22 C23 C24 -12.7(13) . . . . ?
C25 C24 C23 C22 14.5(15) . . . . ?
C27 C24 C23 C22 -177.1(11) . . . . ?
C3 C2 C1 O2 -168.8(6) . . . . ?
C7 C2 C1 O2 5.0(10) . . . . ?
C3 C2 C1 O1 9.0(9) . . . . ?
C7 C2 C1 O1 -177.3(6) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C8 C5 C4 C3 -176.6(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C21 C26 C25 C24 -2.1(16) . . . . ?
C23 C24 C25 C26 -7.3(17) . . . . ?
C27 C24 C25 C26 -175.7(11) . . . . ?
C3 C2 C7 C6 -1.1(10) . . . . ?
C1 C2 C7 C6 -175.6(6) . . . . ?
C5 C6 C7 C2 2.9(10) . . . . ?
C29 N1 C28 O5 -166.6(16) . . . . ?
C30 N1 C28 O5 7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.055

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.637 0.125 0.065 1192 261 ' '
2 0.100 0.375 -0.172 1192 261 ' '
3 0.137 0.625 0.065 1192 261 ' '
4 0.600 0.875 -0.172 1192 261 ' '


####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_twin5_sq
_database_code_depnum_ccdc_archive 'CCDC 1004908'
_audit_update_record             
;
2014-05-23 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H32 O8 Zn2'
_chemical_formula_sum            'C54 H32 O8 Zn2'
_chemical_formula_weight         939.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Zn Zn 0.2282 1.6718
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.929(5)
_cell_length_b                   31.080(4)
_cell_length_c                   11.8533(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.228(2)
_cell_angle_gamma                90
_cell_volume                     13429(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.83

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.947
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'TWINABS (sHELDRICK, 2012/1)'

_exptl_special_details           
;
  
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76786
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        27.706
_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             12293
_reflns_number_gt                8190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.27b'
_computing_data_reduction        'Bruker SAINT v8.27b'
_computing_structure_solution    'Bruker SHELXT (beta version)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
  Data cut at 0.83 Angstroms as I/sigma < 2 and therefore on average unobserved.
 Several crystals were tried and this was the best crystal. The diffraction
 pattern showed twinning. Using Cell_now two orientation matices were
 determined, the relationship between these components was determined to be
 180 degrees about real axis 1 0 0.  The data were integrated using the
 two matrices in SAINT, TWINABS was used to produce a merged HKLF4 file,
 for structure solution and initial refinement, and HKLF5 file for final
 structure refinement. The HKLF5 file contained the merged reflections first
 component and those that overlapped with this component, which were split
 into 2 reflection. TWINABS indicated the twin faction to be 53:47 The structure
 was solved using the HKLF4 file, but the best refinement was given by the
 HKLF5 file. SHELXL refined the twin fraction to 54:46.
 All atoms were refined anisotropically. Hydrogens were placed in calculted
 position and refined using a riding model. The solvent was disordered and so
 the SQUEEZE ruotine in PLATON was used to generate and solvent mask. 
 The solvent molecules were not added to the chemical formula. The SAME
 restraint was use on the phenyl ring C30 > C35 as some of the distance were
 shorter (1.34 Ang) than would be expected.
   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+88.0993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12293
_refine_ls_number_parameters     580
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2935
_refine_ls_wR_factor_gt          0.2803
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_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
Zn01 Zn 0.23058(2) 0.25153(3) 0.86500(13) 0.0369(3) Uani 1 1 d . . . . .
Zn02 Zn 0.27013(2) -0.25148(3) 1.13453(13) 0.0378(3) Uani 1 1 d . . . . .
O1 O -0.23311(13) -0.20172(16) -0.1316(7) 0.0460(16) Uani 1 1 d . . . . .
C1 C -0.2055(2) -0.2016(2) -0.1654(8) 0.039(2) Uani 1 1 d . . . . .
O2 O -0.19571(12) -0.22384(15) -0.2365(5) 0.0383(14) Uani 1 1 d . . . . .
C2 C -0.1756(2) -0.1716(3) -0.1013(9) 0.059(3) Uani 1 1 d D . . . .
C3 C -0.1452(2) -0.1623(3) -0.1560(9) 0.059(3) Uani 1 1 d D . . . .
H3A H -0.1444 -0.1735 -0.2301 0.070 Uiso 1 1 calc R U . . .
C4 C -0.1166(3) -0.1371(4) -0.1031(9) 0.084(4) Uani 1 1 d D . . . .
H4A H -0.0959 -0.1313 -0.1390 0.101 Uiso 1 1 calc R U . . .
C5 C -0.1192(2) -0.1199(2) 0.0081(7) 0.044(2) Uani 1 1 d D . . . .
C6 C -0.1496(2) -0.1286(3) 0.0544(8) 0.059(3) Uani 1 1 d D . . . .
H6A H -0.1516 -0.1155 0.1255 0.071 Uiso 1 1 calc R U . . .
C7 C -0.1786(2) -0.1557(3) 0.0054(8) 0.056(2) Uani 1 1 d D . . . .
H7A H -0.1988 -0.1624 0.0430 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0884(2) -0.0925(2) 0.0681(8) 0.041(2) Uani 1 1 d . . . . .
C9 C -0.06829(18) -0.06482(19) 0.0082(7) 0.0349(17) Uani 1 1 d . . . . .
H9A H -0.0737 -0.0631 -0.0728 0.042 Uiso 1 1 calc R U . . .
C10 C -0.04161(18) -0.0410(2) 0.0654(7) 0.0356(17) Uani 1 1 d . . . . .
H10A H -0.0293 -0.0204 0.0258 0.043 Uiso 1 1 calc R U . . .
C11 C -0.03110(19) -0.0461(2) 0.1881(7) 0.037(2) Uani 1 1 d . . . . .
C12 C -0.0482(2) -0.0743(2) 0.2423(8) 0.044(2) Uani 1 1 d . . . . .
H12A H -0.0411 -0.0784 0.3222 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0776(2) -0.0988(3) 0.1809(8) 0.050(2) Uani 1 1 d . . . . .
H13A H -0.0897 -0.1198 0.2200 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0000 -0.0190(3) 0.2500 0.040(3) Uani 1 2 d S T P . .
C15 C 0.0000 0.0238(3) 0.2500 0.036(2) Uani 1 2 d S T P . .
C16 C 0.03309(18) 0.0496(2) 0.3069(7) 0.0330(19) Uani 1 1 d . . . . .
C17 C 0.0245(2) 0.0845(2) 0.3753(7) 0.0412(19) Uani 1 1 d . . . . .
H17A H -0.0001 0.0908 0.3831 0.049 Uiso 1 1 calc R U . . .
C18 C 0.05364(19) 0.1091(2) 0.4305(7) 0.0400(18) Uani 1 1 d . . . . .
H18A H 0.0486 0.1326 0.4766 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0897(2) 0.1003(2) 0.4203(7) 0.0373(19) Uani 1 1 d . . . . .
C20 C 0.09594(18) 0.0650(2) 0.3556(7) 0.0381(18) Uani 1 1 d . . . . .
H20A H 0.1204 0.0572 0.3487 0.046 Uiso 1 1 calc R U . . .
C21 C 0.06722(18) 0.0409(2) 0.3010(6) 0.0348(17) Uani 1 1 d . . . . .
H21A H 0.0725 0.0169 0.2569 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1195(2) 0.1277(2) 0.4805(7) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.1551(2) 0.1253(3) 0.4563(8) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.1602 0.1045 0.4023 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1838(2) 0.1516(3) 0.5063(11) 0.073(3) Uani 1 1 d . . . . .
H24A H 0.2070 0.1512 0.4814 0.088 Uiso 1 1 calc R U . . .
C25 C 0.1768(3) 0.1794(3) 0.5973(10) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.1407(2) 0.1784(2) 0.6306(8) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.1366 0.1952 0.6943 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1121(2) 0.1544(2) 0.5747(7) 0.0406(18) Uani 1 1 d . . . . .
H27A H 0.0885 0.1553 0.5966 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2064(2) 0.2057(2) 0.6642(8) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.19647(14) 0.22904(16) 0.7316(5) 0.0436(15) Uani 1 1 d . . . . .
O4 O 0.23582(13) 0.20393(16) 0.6346(6) 0.0428(16) Uani 1 1 d . . . . .
O5 O 0.26104(13) 0.19975(16) 0.8937(6) 0.0409(14) Uani 1 1 d . . . . .
O6 O 0.30240(14) 0.22909(19) 1.0454(6) 0.0514(17) Uani 1 1 d . . . . .
C29 C 0.2959(2) 0.2028(3) 0.9535(8) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.32429(18) 0.1751(2) 0.9251(8) 0.0367(19) Uani 1 1 d D . . . .
C31 C 0.3561(2) 0.1740(3) 0.9913(8) 0.063(3) Uani 1 1 d D . . . .
H31A H 0.3605 0.1913 1.0580 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3844(2) 0.1466(3) 0.9629(8) 0.069(3) Uani 1 1 d D . . . .
H32A H 0.4072 0.1449 1.0126 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3788(2) 0.1232(3) 0.8662(8) 0.049(2) Uani 1 1 d D . . . .
C34 C 0.3461(2) 0.1260(3) 0.7963(9) 0.072(3) Uani 1 1 d D . . . .
H34A H 0.3423 0.1116 0.7247 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3184(2) 0.1501(2) 0.8302(7) 0.048(2) Uani 1 1 d D . . . .
H35A H 0.2946 0.1492 0.7859 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4106(2) 0.0985(3) 0.8372(9) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.4478(2) 0.1085(2) 0.8780(10) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.4534 0.1326 0.9271 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4759(2) 0.0841(2) 0.8480(8) 0.047(2) Uani 1 1 d . . . . .
H38A H 0.5005 0.0929 0.8738 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4699(2) 0.0464(2) 0.7804(8) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.4315(2) 0.0373(2) 0.7310(9) 0.057(3) Uani 1 1 d . . . . .
H40A H 0.4261 0.0144 0.6779 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4028(2) 0.0618(3) 0.7611(9) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.3782 0.0544 0.7317 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5000 0.0228(3) 0.7500 0.043(3) Uani 1 2 d S T P . .
C43 C 0.5000 -0.0223(3) 0.7500 0.038(3) Uani 1 2 d S T P . .
C44 C 0.4719(2) -0.0476(2) 0.7922(8) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.4611(2) -0.0430(2) 0.8946(9) 0.049(2) Uani 1 1 d . . . . .
H45A H 0.4737 -0.0237 0.9493 0.058 Uiso 1 1 calc R U . . .
C46 C 0.4302(2) -0.0676(3) 0.9215(9) 0.064(3) Uani 1 1 d . . . . .
H46A H 0.4216 -0.0621 0.9915 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4133(3) -0.0977(3) 0.8513(9) 0.053(3) Uani 1 1 d . . . . .
C48 C 0.4242(3) -0.1010(3) 0.7426(10) 0.072(3) Uani 1 1 d . . . . .
H48A H 0.4110 -0.1198 0.6876 0.086 Uiso 1 1 calc R U . . .
C49 C 0.4516(3) -0.0791(3) 0.7148(9) 0.059(3) Uani 1 1 d . . . . .
H49A H 0.4586 -0.0838 0.6421 0.071 Uiso 1 1 calc R U . . .
C50 C 0.3813(2) -0.1211(3) 0.8828(9) 0.053(2) Uani 1 1 d . . . . .
C51 C 0.3510(3) -0.1323(3) 0.7958(9) 0.059(3) Uani 1 1 d . . . . .
H51A H 0.3507 -0.1241 0.7185 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3224(2) -0.1550(3) 0.8273(8) 0.049(2) Uani 1 1 d . . . . .
H52A H 0.3004 -0.1584 0.7743 0.059 Uiso 1 1 calc R U . . .
C53 C 0.3251(2) -0.1732(2) 0.9367(7) 0.039(2) Uani 1 1 d . . . . .
C54 C 0.3544(2) -0.1653(3) 1.0142(9) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.3570 -0.1789 1.0869 0.064 Uiso 1 1 calc R U . . .
C55 C 0.3820(2) -0.1368(3) 0.9888(8) 0.047(2) Uani 1 1 d . . . . .
H55A H 0.4013 -0.1286 1.0478 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2953(2) -0.2014(3) 0.9584(8) 0.054(3) Uani 1 1 d . . . . .
O7 O 0.30378(14) -0.22871(19) 1.0493(6) 0.0509(17) Uani 1 1 d . . . . .
O8 O 0.26216(13) -0.19851(16) 0.8972(6) 0.0412(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O6 1.841(6) 7_557 ?
Zn01 O5 1.962(5) . ?
Zn01 O1 1.973(5) 3_556 ?
Zn01 O3 1.984(5) . ?
Zn02 O7 1.863(6) . ?
Zn02 O4 1.947(5) 6_556 ?
Zn02 O8 1.958(5) 7_547 ?
Zn02 O2 1.974(5) 8_547 ?
O1 C1 1.154(10) . ?
O1 Zn01 1.973(5) 3_444 ?
C1 O2 1.190(10) . ?
C1 C2 1.549(10) . ?
O2 Zn02 1.974(5) 8_444 ?
C2 C7 1.379(11) . ?
C2 C3 1.413(11) . ?
C3 C4 1.382(10) . ?
C4 C5 1.440(11) . ?
C5 C6 1.356(10) . ?
C5 C8 1.503(9) . ?
C6 C7 1.411(9) . ?
C8 C13 1.348(12) . ?
C8 C9 1.403(11) . ?
C9 C10 1.329(9) . ?
C10 C11 1.454(11) . ?
C11 C12 1.307(11) . ?
C11 C14 1.515(8) . ?
C12 C13 1.427(10) . ?
C14 C15 1.330(13) . ?
C14 C11 1.516(8) 2 ?
C15 C16 1.526(8) . ?
C15 C16 1.526(8) 2 ?
C16 C21 1.302(10) . ?
C16 C17 1.419(10) . ?
C17 C18 1.394(9) . ?
C18 C19 1.385(10) . ?
C19 C20 1.379(10) . ?
C19 C22 1.482(9) . ?
C20 C21 1.371(9) . ?
C22 C23 1.392(11) . ?
C22 C27 1.451(11) . ?
C23 C24 1.393(11) . ?
C24 C25 1.436(14) . ?
C25 C26 1.450(12) . ?
C25 C28 1.490(11) . ?
C26 C27 1.371(10) . ?
C28 O3 1.181(10) . ?
C28 O4 1.195(10) . ?
O4 Zn02 1.947(5) 6 ?
O5 C29 1.371(9) . ?
O6 C29 1.351(9) . ?
O6 Zn01 1.841(6) 7_557 ?
C29 C30 1.438(10) . ?
C30 C31 1.306(10) . ?
C30 C35 1.354(9) . ?
C31 C32 1.427(9) . ?
C32 C33 1.345(11) . ?
C33 C34 1.354(10) . ?
C33 C36 1.487(10) . ?
C34 C35 1.381(10) . ?
C36 C37 1.415(11) . ?
C36 C41 1.454(12) . ?
C37 C38 1.381(10) . ?
C38 C39 1.415(11) . ?
C39 C42 1.427(9) . ?
C39 C40 1.473(12) . ?
C40 C41 1.394(10) . ?
C42 C43 1.401(13) . ?
C42 C39 1.427(9) 2_656 ?
C43 C44 1.455(9) . ?
C43 C44 1.455(9) 2_656 ?
C44 C45 1.344(13) . ?
C44 C49 1.463(11) . ?
C45 C46 1.451(10) . ?
C46 C47 1.338(12) . ?
C47 C48 1.413(13) . ?
C47 C50 1.486(11) . ?
C48 C49 1.304(11) . ?
C50 C55 1.344(13) . ?
C50 C51 1.438(13) . ?
C51 C52 1.369(11) . ?
C52 C53 1.404(12) . ?
C53 C54 1.326(12) . ?
C53 C56 1.463(10) . ?
C54 C55 1.418(10) . ?
C56 O8 1.322(9) . ?
C56 O7 1.367(9) . ?
O8 Zn02 1.958(5) 7_547 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn01 O5 125.6(3) 7_557 . ?
O6 Zn01 O1 104.9(3) 7_557 3_556 ?
O5 Zn01 O1 103.4(2) . 3_556 ?
O6 Zn01 O3 100.4(2) 7_557 . ?
O5 Zn01 O3 97.0(2) . . ?
O1 Zn01 O3 128.2(3) 3_556 . ?
O7 Zn02 O4 101.7(3) . 6_556 ?
O7 Zn02 O8 129.5(3) . 7_547 ?
O4 Zn02 O8 103.1(2) 6_556 7_547 ?
O7 Zn02 O2 99.72(19) . 8_547 ?
O4 Zn02 O2 129.0(3) 6_556 8_547 ?
O8 Zn02 O2 97.7(2) 7_547 8_547 ?
C1 O1 Zn01 129.0(5) . 3_444 ?
O1 C1 O2 129.1(7) . . ?
O1 C1 C2 115.6(8) . . ?
O2 C1 C2 115.0(7) . . ?
C1 O2 Zn02 123.0(5) . 8_444 ?
C7 C2 C3 122.3(8) . . ?
C7 C2 C1 120.6(8) . . ?
C3 C2 C1 117.1(8) . . ?
C4 C3 C2 120.9(9) . . ?
C3 C4 C5 117.9(9) . . ?
C6 C5 C4 118.5(7) . . ?
C6 C5 C8 122.3(7) . . ?
C4 C5 C8 119.2(8) . . ?
C5 C6 C7 125.2(8) . . ?
C2 C7 C6 115.0(8) . . ?
C13 C8 C9 119.7(7) . . ?
C13 C8 C5 117.9(8) . . ?
C9 C8 C5 121.9(8) . . ?
C10 C9 C8 119.6(8) . . ?
C9 C10 C11 120.5(7) . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 C14 121.6(7) . . ?
C10 C11 C14 118.9(6) . . ?
C11 C12 C13 119.7(8) . . ?
C8 C13 C12 120.5(8) . . ?
C15 C14 C11 123.8(4) . . ?
C15 C14 C11 123.8(4) . 2 ?
C11 C14 C11 112.5(7) . 2 ?
C14 C15 C16 121.8(4) . . ?
C14 C15 C16 121.8(4) . 2 ?
C16 C15 C16 116.5(8) . 2 ?
C21 C16 C17 119.7(6) . . ?
C21 C16 C15 125.5(6) . . ?
C17 C16 C15 114.7(6) . . ?
C18 C17 C16 117.5(7) . . ?
C19 C18 C17 122.1(7) . . ?
C20 C19 C18 117.0(6) . . ?
C20 C19 C22 123.3(7) . . ?
C18 C19 C22 119.6(7) . . ?
C21 C20 C19 120.7(7) . . ?
C16 C21 C20 123.0(7) . . ?
C23 C22 C27 119.3(7) . . ?
C23 C22 C19 121.5(7) . . ?
C27 C22 C19 118.9(7) . . ?
C22 C23 C24 124.0(8) . . ?
C23 C24 C25 117.1(8) . . ?
C24 C25 C26 118.5(7) . . ?
C24 C25 C28 121.6(8) . . ?
C26 C25 C28 119.7(9) . . ?
C27 C26 C25 123.2(8) . . ?
C26 C27 C22 117.3(8) . . ?
O3 C28 O4 128.5(7) . . ?
O3 C28 C25 114.6(8) . . ?
O4 C28 C25 116.3(9) . . ?
C28 O3 Zn01 121.9(5) . . ?
C28 O4 Zn02 126.0(5) . 6 ?
C29 O5 Zn01 119.8(5) . . ?
C29 O6 Zn01 128.0(5) . 7_557 ?
O6 C29 O5 119.2(7) . . ?
O6 C29 C30 120.7(7) . . ?
O5 C29 C30 119.7(7) . . ?
C31 C30 C35 119.6(7) . . ?
C31 C30 C29 119.6(7) . . ?
C35 C30 C29 120.8(6) . . ?
C30 C31 C32 119.7(7) . . ?
C33 C32 C31 120.5(7) . . ?
C32 C33 C34 119.0(8) . . ?
C32 C33 C36 117.3(7) . . ?
C34 C33 C36 123.5(8) . . ?
C33 C34 C35 119.2(8) . . ?
C30 C35 C34 121.6(7) . . ?
C37 C36 C41 118.0(7) . . ?
C37 C36 C33 124.4(7) . . ?
C41 C36 C33 117.6(7) . . ?
C38 C37 C36 121.3(8) . . ?
C37 C38 C39 123.0(7) . . ?
C38 C39 C42 120.7(7) . . ?
C38 C39 C40 116.0(6) . . ?
C42 C39 C40 122.8(7) . . ?
C41 C40 C39 121.0(8) . . ?
C40 C41 C36 120.3(8) . . ?
C43 C42 C39 121.0(4) . . ?
C43 C42 C39 121.0(4) . 2_656 ?
C39 C42 C39 118.1(9) . 2_656 ?
C42 C43 C44 122.7(4) . . ?
C42 C43 C44 122.7(4) . 2_656 ?
C44 C43 C44 114.6(8) . 2_656 ?
C45 C44 C43 125.7(7) . . ?
C45 C44 C49 116.3(7) . . ?
C43 C44 C49 117.9(8) . . ?
C44 C45 C46 119.9(8) . . ?
C47 C46 C45 122.4(9) . . ?
C46 C47 C48 116.5(8) . . ?
C46 C47 C50 119.7(9) . . ?
C48 C47 C50 123.2(8) . . ?
C49 C48 C47 122.5(9) . . ?
C48 C49 C44 122.0(9) . . ?
C55 C50 C51 118.6(8) . . ?
C55 C50 C47 121.1(8) . . ?
C51 C50 C47 119.8(9) . . ?
C52 C51 C50 118.3(9) . . ?
C51 C52 C53 121.1(8) . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 C56 122.9(8) . . ?
C52 C53 C56 117.5(7) . . ?
C53 C54 C55 120.1(8) . . ?
C50 C55 C54 121.3(8) . . ?
O8 C56 O7 123.4(7) . . ?
O8 C56 C53 121.3(7) . . ?
O7 C56 C53 115.3(6) . . ?
C56 O7 Zn02 125.1(5) . . ?
C56 O8 Zn02 122.2(5) . 7_547 ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.118

_shelxl_version_number           2014-3



