# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_1

#==========================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 N4 O13 Zn2 '
_chemical_formula_sum            'C30 H20 N4 O13 Zn2'
_chemical_formula_weight         775.28

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.905(2)
_cell_length_b                   12.399(3)
_cell_length_c                   11.809(2)
_cell_angle_alpha                79.53(3)
_cell_angle_beta                 74.15(3)
_cell_angle_gamma                89.19(3)
_cell_volume                     1509.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_T_max  0.6265
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8396
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5248
_reflns_number_gt                4693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.0638P)²+1.0621P] 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         5248
_refine_ls_number_parameters     438
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50364(3) 0.98414(3) 0.75118(3) 0.02756(12) Uani 1 1 d . . .
Zn2 Zn 0.44937(3) 0.87412(2) 0.54953(3) 0.02407(12) Uani 1 1 d . . .
N1 N 0.5240(2) 0.1046(2) -0.1625(2) 0.0323(5) Uani 1 1 d . . .
N2 N 0.4642(2) 0.7264(2) 0.4820(2) 0.0285(5) Uani 1 1 d . . .
N3 N -0.0955(6) 0.5983(6) 0.9084(7) 0.176(2) Uani 1 1 d U . .
N4 N 0.9947(3) 0.6414(3) 0.3995(3) 0.0561(9) Uani 1 1 d . . .
O1 O 0.35397(19) 0.89778(18) 0.85759(18) 0.0338(5) Uani 1 1 d . . .
O2 O 0.3348(2) 0.79667(17) 0.72418(18) 0.0334(5) Uani 1 1 d . . .
O3 O -0.0389(5) 0.5468(5) 0.8360(6) 0.176(2) Uani 1 1 d . . .
O4 O -0.2060(4) 0.5800(5) 0.9615(6) 0.173(3) Uani 1 1 d . . .
O5 O -0.2000(3) 0.8512(3) 1.2081(3) 0.0815(11) Uani 1 1 d . . .
O6 O -0.0142(2) 0.9302(2) 1.1943(2) 0.0559(7) Uani 1 1 d . . .
H1W H -0.0624 0.9501 1.2562 0.071(14) Uiso 1 1 d R . .
O7 O 0.67434(19) 0.92266(19) 0.72267(19) 0.0362(5) Uani 1 1 d . . .
O8 O 0.61763(19) 0.83315(19) 0.5980(2) 0.0389(5) Uani 1 1 d . . .
O9 O 1.1027(3) 0.6180(4) 0.3539(4) 0.1008(15) Uani 1 1 d . . .
O10 O 0.9028(3) 0.5979(3) 0.3854(4) 0.1029(15) Uani 1 1 d . . .
O11 O 1.16276(19) 0.97747(19) 0.6433(2) 0.0385(5) Uani 1 1 d . . .
O12 O 1.28007(18) 0.89300(18) 0.50308(18) 0.0321(5) Uani 1 1 d . . .
O13 O 0.44425(17) 1.02614(15) 0.60911(17) 0.0248(4) Uani 1 1 d . . .
H2W H 0.3685 1.0467 0.6342 0.078(15) Uiso 1 1 d R . .
C1 C 0.6315(3) 0.1671(3) -0.1965(3) 0.0394(7) Uani 1 1 d . . .
H1 H 0.6979 0.1526 -0.2612 0.047 Uiso 1 1 calc R . .
C2 C 0.6487(3) 0.2512(3) -0.1410(3) 0.0422(8) Uani 1 1 d . . .
H2 H 0.7252 0.2939 -0.1683 0.051 Uiso 1 1 calc R . .
C3 C 0.5530(3) 0.2730(3) -0.0445(3) 0.0349(7) Uani 1 1 d . . .
C4 C 0.4411(3) 0.2088(3) -0.0106(3) 0.0404(8) Uani 1 1 d . . .
H4 H 0.3729 0.2220 0.0533 0.048 Uiso 1 1 calc R . .
C5 C 0.4301(3) 0.1263(3) -0.0706(3) 0.0384(7) Uani 1 1 d . . .
H5 H 0.3538 0.0834 -0.0464 0.046 Uiso 1 1 calc R . .
C6 C 0.5734(4) 0.3591(3) 0.0184(3) 0.0431(8) Uani 1 1 d . . .
H6 H 0.6436 0.4083 -0.0190 0.052 Uiso 1 1 calc R . .
C7 C 0.5009(4) 0.3733(3) 0.1242(3) 0.0462(9) Uani 1 1 d . . .
H7 H 0.4297 0.3250 0.1609 0.055 Uiso 1 1 calc R . .
C8 C 0.5225(4) 0.4568(3) 0.1870(3) 0.0432(8) Uani 1 1 d . . .
H8 H 0.5952 0.5038 0.1528 0.052 Uiso 1 1 calc R . .
C9 C 0.4456(4) 0.4710(3) 0.2904(3) 0.0478(9) Uani 1 1 d . . .
H9 H 0.3762 0.4204 0.3247 0.057 Uiso 1 1 calc R . .
C10 C 0.4565(3) 0.5568(2) 0.3576(3) 0.0354(7) Uani 1 1 d . . .
C11 C 0.5606(3) 0.6306(3) 0.3244(3) 0.0370(7) Uani 1 1 d . . .
H11 H 0.6304 0.6243 0.2589 0.044 Uiso 1 1 calc R . .
C12 C 0.5606(3) 0.7128(2) 0.3882(3) 0.0312(6) Uani 1 1 d . . .
H12 H 0.6318 0.7619 0.3648 0.037 Uiso 1 1 calc R . .
C13 C 0.3666(3) 0.6526(2) 0.5166(3) 0.0321(6) Uani 1 1 d . . .
H13 H 0.2998 0.6588 0.5846 0.039 Uiso 1 1 calc R . .
C14 C 0.3595(3) 0.5687(3) 0.4580(3) 0.0371(7) Uani 1 1 d . . .
H14 H 0.2888 0.5190 0.4857 0.044 Uiso 1 1 calc R . .
C15 C 0.1642(3) 0.7929(3) 0.8974(3) 0.0348(7) Uani 1 1 d . . .
C16 C 0.1070(3) 0.8412(3) 0.9947(3) 0.0344(7) Uani 1 1 d . . .
H16 H 0.1532 0.8941 1.0158 0.041 Uiso 1 1 calc R . .
C17 C -0.0186(3) 0.8122(3) 1.0619(3) 0.0429(8) Uani 1 1 d . . .
C18 C -0.0849(4) 0.7323(4) 1.0330(4) 0.0660(12) Uani 1 1 d U . .
H18 H -0.1695 0.7118 1.0772 0.079 Uiso 1 1 calc R . .
C19 C -0.0243(4) 0.6830(4) 0.9377(5) 0.0781(14) Uani 1 1 d U . .
C20 C 0.0982(4) 0.7127(3) 0.8693(4) 0.0564(10) Uani 1 1 d U . .
H20 H 0.1364 0.6786 0.8041 0.068 Uiso 1 1 calc R . .
C21 C 0.2953(3) 0.8311(2) 0.8190(3) 0.0291(6) Uani 1 1 d . . .
C22 C -0.0865(3) 0.8657(3) 1.1631(3) 0.0452(8) Uani 1 1 d . . .
C23 C 0.8318(3) 0.8309(2) 0.5966(3) 0.0295(6) Uani 1 1 d . . .
C24 C 0.8509(3) 0.7523(3) 0.5256(3) 0.0347(7) Uani 1 1 d . . .
H24 H 0.7814 0.7180 0.5118 0.042 Uiso 1 1 calc R . .
C25 C 0.9743(3) 0.7249(3) 0.4749(3) 0.0353(7) Uani 1 1 d . . .
C26 C 1.0782(3) 0.7761(3) 0.4894(3) 0.0343(7) Uani 1 1 d . . .
H26 H 1.1612 0.7573 0.4517 0.041 Uiso 1 1 calc R . .
C27 C 1.0597(3) 0.8557(2) 0.5599(3) 0.0281(6) Uani 1 1 d . . .
C28 C 0.9353(3) 0.8815(2) 0.6161(3) 0.0277(6) Uani 1 1 d . . .
H28 H 0.9216 0.9331 0.6671 0.033 Uiso 1 1 calc R . .
C29 C 0.6976(3) 0.8649(2) 0.6429(3) 0.0303(6) Uani 1 1 d . . .
C30 C 1.1750(3) 0.9144(2) 0.5713(3) 0.0284(6) 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
Zn1 O13 1.942(2) . ?
Zn1 O1 1.957(2) . ?
Zn1 O7 1.967(2) . ?
Zn1 N1 2.001(3) 1_566 ?
Zn1 Zn2 3.1393(9) . ?
Zn2 O12 2.064(2) 1_455 ?
Zn2 O8 2.096(2) . ?
Zn2 O13 2.096(2) 2_676 ?
Zn2 N2 2.114(2) . ?
Zn2 O13 2.1233(19) . ?
Zn2 O2 2.155(2) . ?
N1 C5 1.337(4) . ?
N1 C1 1.339(4) . ?
N1 Zn1 2.001(3) 1_544 ?
N2 C12 1.337(4) . ?
N2 C13 1.338(4) . ?
N3 O3 1.190(6) . ?
N3 O4 1.201(6) . ?
N3 C19 1.458(6) . ?
N4 O9 1.209(4) . ?
N4 O10 1.210(4) . ?
N4 C25 1.460(4) . ?
O1 C21 1.269(4) . ?
O2 C21 1.236(3) . ?
O5 C22 1.208(4) . ?
O6 C22 1.296(4) . ?
O6 H1W 0.8500 . ?
O7 C29 1.255(4) . ?
O8 C29 1.239(4) . ?
O11 C30 1.237(4) . ?
O12 C30 1.263(3) . ?
O12 Zn2 2.064(2) 1_655 ?
O13 Zn2 2.097(2) 2_676 ?
O13 H2W 0.8500 . ?
C1 C2 1.369(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.384(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.389(5) . ?
C3 C6 1.458(4) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.324(5) . ?
C6 H6 0.9400 . ?
C7 C8 1.436(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.319(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.461(4) . ?
C9 H9 0.9400 . ?
C10 C14 1.386(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.373(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.364(4) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.374(5) . ?
C15 C16 1.384(4) . ?
C15 C21 1.504(4) . ?
C16 C17 1.397(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.378(5) . ?
C17 C22 1.485(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9400 . ?
C23 C24 1.375(4) . ?
C23 C28 1.391(4) . ?
C23 C29 1.499(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.373(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.398(4) . ?
C27 C30 1.511(4) . ?
C28 H28 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Zn1 O1 99.69(9) . . ?
O13 Zn1 O7 114.92(9) . . ?
O1 Zn1 O7 120.87(10) . . ?
O13 Zn1 N1 116.43(10) . 1_566 ?
O1 Zn1 N1 104.08(10) . 1_566 ?
O7 Zn1 N1 101.23(10) . 1_566 ?
O13 Zn1 Zn2 41.60(6) . . ?
O1 Zn1 Zn2 85.47(6) . . ?
O7 Zn1 Zn2 90.30(7) . . ?
N1 Zn1 Zn2 157.91(8) 1_566 . ?
O12 Zn2 O8 172.59(9) 1_455 . ?
O12 Zn2 O13 93.78(8) 1_455 2_676 ?
O8 Zn2 O13 90.05(9) . 2_676 ?
O12 Zn2 N2 86.27(9) 1_455 . ?
O8 Zn2 N2 87.00(9) . . ?
O13 Zn2 N2 96.51(9) 2_676 . ?
O12 Zn2 O13 95.18(8) 1_455 . ?
O8 Zn2 O13 91.72(8) . . ?
O13 Zn2 O13 80.35(8) 2_676 . ?
N2 Zn2 O13 176.61(8) . . ?
O12 Zn2 O2 86.10(9) 1_455 . ?
O8 Zn2 O2 91.18(9) . . ?
O13 Zn2 O2 170.43(7) 2_676 . ?
N2 Zn2 O2 93.04(9) . . ?
O13 Zn2 O2 90.12(8) . . ?
O12 Zn2 Zn1 122.05(6) 1_455 . ?
O8 Zn2 Zn1 62.93(7) . . ?
O13 Zn2 Zn1 103.46(5) 2_676 . ?
N2 Zn2 Zn1 143.39(7) . . ?
O13 Zn2 Zn1 37.39(6) . . ?
O2 Zn2 Zn1 68.81(6) . . ?
C5 N1 C1 118.0(3) . . ?
C5 N1 Zn1 121.2(2) . 1_544 ?
C1 N1 Zn1 120.8(2) . 1_544 ?
C12 N2 C13 117.2(3) . . ?
C12 N2 Zn2 120.8(2) . . ?
C13 N2 Zn2 120.81(19) . . ?
O3 N3 O4 122.9(5) . . ?
O3 N3 C19 117.9(5) . . ?
O4 N3 C19 119.2(5) . . ?
O9 N4 O10 122.4(3) . . ?
O9 N4 C25 118.9(3) . . ?
O10 N4 C25 118.7(3) . . ?
C21 O1 Zn1 120.71(18) . . ?
C21 O2 Zn2 131.80(19) . . ?
C22 O6 H1W 104.5 . . ?
C29 O7 Zn1 113.55(18) . . ?
C29 O8 Zn2 144.0(2) . . ?
C30 O12 Zn2 125.07(19) . 1_655 ?
Zn1 O13 Zn2 124.02(9) . 2_676 ?
Zn1 O13 Zn2 101.01(9) . . ?
Zn2 O13 Zn2 99.65(8) 2_676 . ?
Zn1 O13 H2W 105.4 . . ?
Zn2 O13 H2W 113.5 2_676 . ?
Zn2 O13 H2W 112.3 . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 119.8(3) . . ?
C4 C3 C6 122.9(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C3 125.1(3) . . ?
C7 C6 H6 117.4 . . ?
C3 C6 H6 117.4 . . ?
C6 C7 C8 125.0(4) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
C9 C8 C7 123.3(4) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 127.1(3) . . ?
C8 C9 H9 116.5 . . ?
C10 C9 H9 116.5 . . ?
C14 C10 C11 116.9(3) . . ?
C14 C10 C9 120.2(3) . . ?
C11 C10 C9 123.0(3) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N2 C12 C11 123.1(3) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C13 C14 123.1(3) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C10 C14 H14 120.0 . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 C21 119.8(3) . . ?
C16 C15 C21 120.6(3) . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C22 117.6(3) . . ?
C16 C17 C22 122.8(3) . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 N3 119.7(4) . . ?
C18 C19 N3 118.0(4) . . ?
C15 C20 C19 119.2(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O2 C21 O1 126.5(3) . . ?
O2 C21 C15 118.0(3) . . ?
O1 C21 C15 115.5(3) . . ?
O5 C22 O6 124.4(3) . . ?
O5 C22 C17 121.4(3) . . ?
O6 C22 C17 114.1(3) . . ?
C24 C23 C28 120.3(3) . . ?
C24 C23 C29 117.4(3) . . ?
C28 C23 C29 122.2(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 N4 119.0(3) . . ?
C24 C25 N4 118.7(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 C30 118.8(2) . . ?
C28 C27 C30 121.9(3) . . ?
C23 C28 C27 120.1(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O8 C29 O7 125.0(3) . . ?
O8 C29 C23 116.3(3) . . ?
O7 C29 C23 118.6(3) . . ?
O11 C30 O12 124.8(3) . . ?
O11 C30 C27 120.4(3) . . ?
O12 C30 C27 114.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.074

#===END
_database_code_depnum_ccdc_archive 'CCDC 963389'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

#==========================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 N4 O13 Zn2'
_chemical_formula_sum            'C30 H20 N4 O13 Zn2'
_chemical_formula_weight         775.28

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.092(2)
_cell_length_b                   11.997(2)
_cell_length_c                   12.063(2)
_cell_angle_alpha                78.43(3)
_cell_angle_beta                 73.91(3)
_cell_angle_gamma                89.64(3)
_cell_volume                     1509.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12670
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5332
_reflns_number_gt                3811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.0382P)²+2.6391P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5332
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54187(6) 0.62728(6) 0.93480(6) 0.0342(2) Uani 1 1 d . . .
Zn2 Zn 0.48684(6) 0.49520(7) 0.74697(6) 0.0373(2) Uani 1 1 d . . .
N1 N 0.4692(5) 0.3699(5) 0.6578(5) 0.0404(14) Uani 1 1 d . . .
N2 N 0.5295(5) -0.2170(4) -0.0092(5) 0.0368(13) Uani 1 1 d . . .
N3 N 1.0645(9) 0.9127(9) 0.6068(9) 0.130(4) Uani 1 1 d . . .
N4 N 0.0024(6) 0.8522(6) 1.0896(6) 0.066(2) Uani 1 1 d . . .
O1 O 0.6384(4) 0.7061(4) 0.7545(4) 0.0534(13) Uani 1 1 d . . .
O2 O 0.6357(4) 0.5855(4) 0.6336(4) 0.0462(12) Uani 1 1 d . . .
O3 O 1.0186(4) 0.5757(5) 0.3053(5) 0.0697(17) Uani 1 1 d . . .
H3 H 1.0647 0.5506 0.2498 0.104 Uiso 1 1 calc R . .
O4 O 1.1957(5) 0.6668(6) 0.2968(5) 0.095(2) Uani 1 1 d . . .
O5 O 1.0072(9) 0.9487(10) 0.6890(10) 0.208(6) Uani 1 1 d . . .
O6 O 1.1699(8) 0.9443(9) 0.5501(9) 0.178(5) Uani 1 1 d . . .
O7 O 0.3171(4) 0.5558(4) 0.7775(4) 0.0452(12) Uani 1 1 d . . .
O8 O 0.3689(4) 0.6532(4) 0.8992(4) 0.0472(12) Uani 1 1 d . . .
O9 O 0.0927(5) 0.8980(6) 1.1014(7) 0.113(3) Uani 1 1 d . . .
O10 O -0.1041(5) 0.8697(6) 1.1424(6) 0.100(2) Uani 1 1 d . . .
O11 O -0.2855(4) 0.6165(4) 0.9707(4) 0.0478(13) Uani 1 1 d . . .
O12 O -0.1752(4) 0.5173(4) 0.8438(4) 0.0510(13) Uani 1 1 d . . .
O13 O 0.5464(4) 0.4666(4) 0.8892(4) 0.0312(11) Uani 1 1 d . . .
C1 C 0.5686(6) 0.3424(6) 0.5755(6) 0.052(2) Uani 1 1 d . . .
H1 H 0.6445 0.3862 0.5546 0.062 Uiso 1 1 calc R . .
C2 C 0.5630(7) 0.2517(6) 0.5201(6) 0.053(2) Uani 1 1 d . . .
H2 H 0.6346 0.2347 0.4641 0.063 Uiso 1 1 calc R . .
C3 C 0.4510(7) 0.1861(6) 0.5481(6) 0.0517(19) Uani 1 1 d . . .
C4 C 0.3500(7) 0.2175(6) 0.6296(6) 0.0508(19) Uani 1 1 d . . .
H4 H 0.2725 0.1761 0.6510 0.061 Uiso 1 1 calc R . .
C5 C 0.3613(6) 0.3088(6) 0.6800(6) 0.0470(18) Uani 1 1 d . . .
H5 H 0.2893 0.3293 0.7330 0.056 Uiso 1 1 calc R . .
C6 C 0.4409(8) 0.0782(7) 0.5030(7) 0.066(2) Uani 1 1 d . . .
H6 H 0.3608 0.0751 0.4824 0.079 Uiso 1 1 calc R . .
C7 C 0.5466(9) 0.0409(7) 0.4078(7) 0.079(3) Uani 1 1 d . . .
H7 H 0.6233 0.0920 0.3824 0.095 Uiso 1 1 calc R . .
C8 C 0.5025(10) 0.0176(7) 0.3029(7) 0.077(3) Uani 1 1 d . . .
H8 H 0.4158 0.0096 0.3123 0.092 Uiso 1 1 calc R . .
C9 C 0.5750(10) 0.0091(7) 0.2092(8) 0.082(3) Uani 1 1 d . . .
H9 H 0.6532 0.0497 0.1863 0.098 Uiso 1 1 calc R . .
C10 C 0.5501(8) -0.0600(6) 0.1282(7) 0.056(2) Uani 1 1 d . . .
C11 C 0.6459(7) -0.0708(6) 0.0287(7) 0.054(2) Uani 1 1 d . . .
H11 H 0.7199 -0.0239 0.0054 0.065 Uiso 1 1 calc R . .
C12 C 0.6319(6) -0.1491(6) -0.0345(6) 0.0474(18) Uani 1 1 d . . .
H12 H 0.6988 -0.1557 -0.1003 0.057 Uiso 1 1 calc R . .
C13 C 0.4316(6) -0.2051(6) 0.0829(6) 0.0430(17) Uani 1 1 d . . .
H13 H 0.3576 -0.2509 0.1005 0.052 Uiso 1 1 calc R . .
C14 C 0.4376(8) -0.1266(6) 0.1527(6) 0.053(2) Uani 1 1 d . . .
H14 H 0.3677 -0.1181 0.2151 0.063 Uiso 1 1 calc R . .
C15 C 0.8178(6) 0.7053(6) 0.5944(6) 0.0433(17) Uani 1 1 d . . .
C16 C 0.8769(7) 0.7902(7) 0.6295(7) 0.062(2) Uani 1 1 d . . .
H16 H 0.8339 0.8237 0.6924 0.075 Uiso 1 1 calc R . .
C17 C 1.0009(8) 0.8225(8) 0.5678(8) 0.077(3) Uani 1 1 d . . .
C18 C 1.0682(7) 0.7791(8) 0.4745(7) 0.074(3) Uani 1 1 d . . .
H18 H 1.1520 0.8044 0.4346 0.089 Uiso 1 1 calc R . .
C19 C 1.0079(6) 0.6965(7) 0.4411(6) 0.053(2) Uani 1 1 d . . .
C20 C 0.8842(6) 0.6599(6) 0.5001(5) 0.0418(17) Uani 1 1 d . . .
H20 H 0.8451 0.6036 0.4758 0.050 Uiso 1 1 calc R . .
C21 C 0.6857(6) 0.6632(6) 0.6666(6) 0.0429(17) Uani 1 1 d . . .
C22 C 1.0856(7) 0.6464(7) 0.3393(7) 0.057(2) Uani 1 1 d . . .
C23 C 0.1591(5) 0.6583(6) 0.8934(5) 0.0363(16) Uani 1 1 d . . .
C24 C 0.1422(6) 0.7392(6) 0.9635(6) 0.0450(18) Uani 1 1 d . . .
H24 H 0.2114 0.7734 0.9770 0.054 Uiso 1 1 calc R . .
C25 C 0.0216(6) 0.7681(6) 1.0128(6) 0.0425(17) Uani 1 1 d . . .
C26 C -0.0830(6) 0.7186(6) 0.9966(6) 0.0443(18) Uani 1 1 d . . .
H26 H -0.1642 0.7383 1.0336 0.053 Uiso 1 1 calc R . .
C27 C -0.0653(5) 0.6391(6) 0.9245(5) 0.0354(15) Uani 1 1 d . . .
C28 C 0.0562(5) 0.6093(6) 0.8726(5) 0.0352(15) Uani 1 1 d . . .
H28 H 0.0684 0.5560 0.8236 0.042 Uiso 1 1 calc R . .
C29 C 0.2922(6) 0.6195(6) 0.8520(6) 0.0389(16) Uani 1 1 d . . .
C30 C -0.1826(6) 0.5870(6) 0.9097(6) 0.0391(16) Uani 1 1 d . . .
H1W H 0.614(6) 0.464(6) 0.873(6) 0.06(3) Uiso 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
Zn1 O11 2.075(4) 1_655 ?
Zn1 O8 2.088(4) . ?
Zn1 N2 2.102(5) 1_566 ?
Zn1 O13 2.105(4) . ?
Zn1 O13 2.153(5) 2_667 ?
Zn1 O1 2.160(5) . ?
Zn1 Zn1 3.1565(19) 2_667 ?
Zn2 O13 1.972(4) . ?
Zn2 O7 1.978(4) . ?
Zn2 O2 1.987(4) . ?
Zn2 N1 2.055(5) . ?
N1 C5 1.341(8) . ?
N1 C1 1.353(8) . ?
N2 C12 1.329(8) . ?
N2 C13 1.352(8) . ?
N2 Zn1 2.102(5) 1_544 ?
N3 O5 1.180(10) . ?
N3 O6 1.199(10) . ?
N3 C17 1.513(10) . ?
N4 O9 1.200(7) . ?
N4 O10 1.215(7) . ?
N4 C25 1.479(8) . ?
O1 C21 1.254(7) . ?
O2 C21 1.270(8) . ?
O3 C22 1.327(8) . ?
O3 H3 0.8300 . ?
O4 C22 1.192(8) . ?
O7 C29 1.266(7) . ?
O8 C29 1.255(7) . ?
O11 C30 1.267(7) . ?
O11 Zn1 2.075(4) 1_455 ?
O12 C30 1.251(7) . ?
O13 Zn1 2.153(4) 2_667 ?
O13 H1W 0.72(7) . ?
C1 C2 1.396(9) . ?
C1 H1 0.9400 . ?
C2 C3 1.396(10) . ?
C2 H2 0.9400 . ?
C3 C4 1.377(10) . ?
C3 C6 1.518(10) . ?
C4 C5 1.377(9) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.532(11) . ?
C6 C7 1.638(11) 2_656 ?
C6 H6 0.9900 . ?
C7 C8 1.550(11) . ?
C7 C6 1.638(11) 2_656 ?
C7 H7 0.9900 . ?
C8 C9 1.215(11) . ?
C8 H8 0.9400 . ?
C9 C10 1.483(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.392(10) . ?
C10 C14 1.413(10) . ?
C11 C12 1.358(9) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.397(9) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.383(8) . ?
C15 C16 1.408(9) . ?
C15 C21 1.512(9) . ?
C16 C17 1.385(10) . ?
C16 H16 0.9400 . ?
C17 C18 1.364(10) . ?
C18 C19 1.382(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(9) . ?
C19 C22 1.521(9) . ?
C20 H20 0.9400 . ?
C23 C24 1.391(8) . ?
C23 C28 1.392(8) . ?
C23 C29 1.524(8) . ?
C24 C25 1.378(8) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(8) . ?
C26 C27 1.394(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.397(8) . ?
C27 C30 1.516(8) . ?
C28 H28 0.9400 . ?

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
O11 Zn1 O8 175.00(18) 1_655 . ?
O11 Zn1 N2 86.08(18) 1_655 1_566 ?
O8 Zn1 N2 89.11(18) . 1_566 ?
O11 Zn1 O13 94.64(17) 1_655 . ?
O8 Zn1 O13 90.25(17) . . ?
N2 Zn1 O13 176.35(19) 1_566 . ?
O11 Zn1 O13 89.58(18) 1_655 2_667 ?
O8 Zn1 O13 91.95(18) . 2_667 ?
N2 Zn1 O13 92.11(19) 1_566 2_667 ?
O13 Zn1 O13 84.32(16) . 2_667 ?
O11 Zn1 O1 88.59(18) 1_655 . ?
O8 Zn1 O1 90.32(19) . . ?
N2 Zn1 O1 93.04(19) 1_566 . ?
O13 Zn1 O1 90.56(17) . . ?
O13 Zn1 O1 174.40(17) 2_667 . ?
O11 Zn1 Zn1 92.80(14) 1_655 2_667 ?
O8 Zn1 Zn1 91.50(14) . 2_667 ?
N2 Zn1 Zn1 133.68(15) 1_566 2_667 ?
O13 Zn1 Zn1 42.75(12) . 2_667 ?
O13 Zn1 Zn1 41.57(11) 2_667 2_667 ?
O1 Zn1 Zn1 133.26(13) . 2_667 ?
O13 Zn2 O7 111.95(18) . . ?
O13 Zn2 O2 99.16(18) . . ?
O7 Zn2 O2 121.7(2) . . ?
O13 Zn2 N1 122.8(2) . . ?
O7 Zn2 N1 101.80(19) . . ?
O2 Zn2 N1 100.4(2) . . ?
C5 N1 C1 116.4(6) . . ?
C5 N1 Zn2 122.5(4) . . ?
C1 N1 Zn2 121.1(4) . . ?
C12 N2 C13 118.2(5) . . ?
C12 N2 Zn1 119.9(4) . 1_544 ?
C13 N2 Zn1 118.2(4) . 1_544 ?
O5 N3 O6 124.3(9) . . ?
O5 N3 C17 118.5(9) . . ?
O6 N3 C17 117.2(9) . . ?
O9 N4 O10 122.1(7) . . ?
O9 N4 C25 118.8(6) . . ?
O10 N4 C25 119.1(6) . . ?
C21 O1 Zn1 130.9(5) . . ?
C21 O2 Zn2 118.3(4) . . ?
C22 O3 H3 109.5 . . ?
C29 O7 Zn2 115.7(4) . . ?
C29 O8 Zn1 145.4(4) . . ?
C30 O11 Zn1 128.7(4) . 1_455 ?
Zn2 O13 Zn1 103.3(2) . . ?
Zn2 O13 Zn1 130.7(2) . 2_667 ?
Zn1 O13 Zn1 95.68(16) . 2_667 ?
Zn2 O13 H1W 110(6) . . ?
Zn1 O13 H1W 96(6) . . ?
Zn1 O13 H1W 113(6) 2_667 . ?
N1 C1 C2 122.7(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.9(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 C6 120.0(7) . . ?
C2 C3 C6 123.1(7) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 123.6(7) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C3 C6 C7 123.1(7) . . ?
C3 C6 C7 115.5(6) . 2_656 ?
C7 C6 C7 87.9(6) . 2_656 ?
C3 C6 H6 109.5 . . ?
C7 C6 H6 109.5 . . ?
C7 C6 H6 109.5 2_656 . ?
C6 C7 C8 112.9(8) . . ?
C6 C7 C6 92.1(6) . 2_656 ?
C8 C7 C6 111.2(6) . 2_656 ?
C6 C7 H7 113.0 . . ?
C8 C7 H7 113.0 . . ?
C6 C7 H7 113.0 2_656 . ?
C9 C8 C7 122.9(10) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 125.2(10) . . ?
C8 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
C11 C10 C14 117.1(6) . . ?
C11 C10 C9 119.3(8) . . ?
C14 C10 C9 123.3(8) . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C11 124.0(7) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N2 C13 C14 121.7(7) . . ?
N2 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C10 119.0(7) . . ?
C13 C14 H14 120.5 . . ?
C10 C14 H14 120.5 . . ?
C20 C15 C16 119.2(6) . . ?
C20 C15 C21 122.8(6) . . ?
C16 C15 C21 117.9(6) . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C16 124.4(7) . . ?
C18 C17 N3 118.4(8) . . ?
C16 C17 N3 117.2(8) . . ?
C17 C18 C19 117.1(7) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 C22 116.4(6) . . ?
C20 C19 C22 122.4(6) . . ?
C15 C20 C19 120.7(6) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O1 C21 O2 126.8(6) . . ?
O1 C21 C15 116.8(6) . . ?
O2 C21 C15 116.4(6) . . ?
O4 C22 O3 123.7(7) . . ?
O4 C22 C19 123.4(7) . . ?
O3 C22 C19 112.9(6) . . ?
C24 C23 C28 120.3(5) . . ?
C24 C23 C29 116.5(5) . . ?
C28 C23 C29 122.9(6) . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 122.7(6) . . ?
C24 C25 N4 118.9(6) . . ?
C26 C25 N4 118.4(6) . . ?
C25 C26 C27 118.6(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 119.7(6) . . ?
C26 C27 C30 116.8(5) . . ?
C28 C27 C30 123.6(6) . . ?
C23 C28 C27 120.2(6) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O8 C29 O7 125.3(6) . . ?
O8 C29 C23 114.9(6) . . ?
O7 C29 C23 119.8(5) . . ?
O12 C30 O11 123.7(6) . . ?
O12 C30 C27 120.9(5) . . ?
O11 C30 C27 115.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.097

#===END
_database_code_depnum_ccdc_archive 'CCDC 963390'
