# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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 
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data_e:\zsq-384\0
_database_code_depnum_ccdc_archive 'CCDC 834613'
#TrackingRef 'complex 7.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H23 N3 O8 Zn2'
_chemical_formula_weight         720.28

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.778(2)
_cell_length_b                   22.865(7)
_cell_length_c                   16.384(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.471(5)
_cell_angle_gamma                90.00
_cell_volume                     2874.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9546
_cell_measurement_theta_min      2.1831
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  \w
_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            24654
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6562
_reflns_number_gt                5846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         6562
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.31477(3) 0.537552(12) 0.116330(15) 0.02648(10) Uani 1 1 d . . .
O1 O 0.8545(3) 0.37810(12) -0.02493(12) 0.0633(7) Uani 1 1 d . . .
N1 N -0.1743(3) 0.62244(9) 0.10769(12) 0.0314(4) Uani 1 1 d . . .
C1 C 0.8357(3) 0.33911(11) 0.27103(14) 0.0329(5) Uani 1 1 d . . .
Zn2 Zn -0.07859(4) 0.555932(13) 0.186819(16) 0.02997(10) Uani 1 1 d . . .
O2 O 0.6828(3) 0.44886(9) 0.00245(10) 0.0397(4) Uani 1 1 d . . .
N2 N -0.5916(3) 0.89785(10) -0.30125(12) 0.0331(5) Uani 1 1 d . . .
C2 C 0.9146(4) 0.31143(12) 0.21235(15) 0.0390(6) Uani 1 1 d . . .
H2 H 0.9815 0.2770 0.2261 0.047 Uiso 1 1 calc R . .
O3 O 0.4524(2) 0.46307(7) 0.14121(11) 0.0318(4) Uani 1 1 d . . .
N3 N 0.3384(4) 0.34747(15) 0.30883(18) 0.0640(8) Uani 1 1 d . . .
C3 C 0.8957(3) 0.33409(12) 0.13376(15) 0.0374(6) Uani 1 1 d . . .
H3 H 0.9502 0.3150 0.0933 0.045 Uiso 1 1 calc R . .
O4 O 0.6905(2) 0.51595(7) 0.16020(11) 0.0332(4) Uani 1 1 d . . .
C4 C 0.7983(3) 0.38453(11) 0.11222(13) 0.0281(5) Uani 1 1 d . . .
O5 O 1.0742(4) 0.46115(16) 0.67451(18) 0.0887(10) Uani 1 1 d . . .
C5 C 0.7209(3) 0.41258(10) 0.17229(13) 0.0254(5) Uani 1 1 d . . .
O6 O 0.9561(4) 0.38575(14) 0.72284(13) 0.0868(10) Uani 1 1 d . . .
C6 C 0.7384(3) 0.38965(11) 0.25218(13) 0.0311(5) Uani 1 1 d . . .
H6 H 0.6845 0.4084 0.2931 0.037 Uiso 1 1 calc R . .
O7 O 0.8472(3) 0.31043(8) 0.34653(10) 0.0456(5) Uani 1 1 d . . .
C7 C 0.7794(3) 0.40508(12) 0.02381(14) 0.0345(6) Uani 1 1 d . . .
O8 O 0.0946(2) 0.50989(8) 0.14445(11) 0.0364(4) Uani 1 1 d . . .
C8 C 0.6162(3) 0.46785(10) 0.15516(12) 0.0253(5) Uani 1 1 d . . .
C9 C 0.8849(3) 0.33939(12) 0.42144(14) 0.0359(6) Uani 1 1 d . . .
C10 C 0.9615(4) 0.39373(13) 0.43144(15) 0.0396(6) Uani 1 1 d . . .
H10 H 0.9875 0.4149 0.3851 0.048 Uiso 1 1 calc R . .
C11 C 1.0000(4) 0.41705(14) 0.51057(17) 0.0452(7) Uani 1 1 d . . .
H11 H 1.0552 0.4542 0.5182 0.054 Uiso 1 1 calc R . .
C12 C 0.9596(4) 0.38733(14) 0.57856(15) 0.0450(7) Uani 1 1 d . . .
C13 C 0.8844(4) 0.33210(15) 0.56659(16) 0.0514(8) Uani 1 1 d . . .
H13 H 0.8578 0.3109 0.6128 0.062 Uiso 1 1 calc R . .
C14 C 0.8480(4) 0.30770(14) 0.48885(16) 0.0453(7) Uani 1 1 d . . .
H14 H 0.7982 0.2697 0.4814 0.054 Uiso 1 1 calc R . .
C15 C 0.9996(5) 0.4137(2) 0.66385(19) 0.0654(11) Uani 1 1 d . . .
C16 C -0.2813(4) 0.71043(13) -0.00695(18) 0.0461(7) Uani 1 1 d . . .
C17 C -0.3178(4) 0.65244(15) -0.02548(18) 0.0495(8) Uani 1 1 d . . .
H17 H -0.3794 0.6418 -0.0784 0.059 Uiso 1 1 calc R . .
C18 C -0.2646(4) 0.60960(13) 0.03326(16) 0.0409(6) Uani 1 1 d . . .
H18 H -0.2931 0.5699 0.0201 0.049 Uiso 1 1 calc R . .
C19 C -0.1384(4) 0.67845(12) 0.12500(17) 0.0400(6) Uani 1 1 d . . .
H19 H -0.0740 0.6879 0.1778 0.048 Uiso 1 1 calc R . .
C20 C -0.1889(4) 0.72283(13) 0.07122(19) 0.0472(7) Uani 1 1 d . . .
H20 H -0.1613 0.7621 0.0869 0.057 Uiso 1 1 calc R . .
C21 C -0.3310(4) 0.76086(16) -0.0635(2) 0.0591(9) Uani 1 1 d . . .
H21 H -0.2973 0.7988 -0.0433 0.071 Uiso 1 1 calc R . .
C22 C -0.4134(5) 0.75710(16) -0.1355(2) 0.0653(10) Uani 1 1 d . . .
H22 H -0.4432 0.7190 -0.1564 0.078 Uiso 1 1 calc R . .
C23 C -0.4694(4) 0.80793(15) -0.1918(2) 0.0558(8) Uani 1 1 d . . .
C24 C -0.5645(5) 0.79616(16) -0.2673(2) 0.0673(10) Uani 1 1 d . . .
H24 H -0.5905 0.7569 -0.2836 0.081 Uiso 1 1 calc R . .
C25 C -0.6226(5) 0.84137(14) -0.3195(2) 0.0554(8) Uani 1 1 d . . .
H25 H -0.6889 0.8320 -0.3719 0.066 Uiso 1 1 calc R . .
C26 C -0.4960(4) 0.91025(14) -0.22833(16) 0.0427(6) Uani 1 1 d . . .
H26 H -0.4698 0.9499 -0.2143 0.051 Uiso 1 1 calc R . .
C27 C -0.4327(4) 0.86597(17) -0.17137(18) 0.0538(8) Uani 1 1 d . . .
H27 H -0.3656 0.8758 -0.1194 0.065 Uiso 1 1 calc R . .
C28 C 0.4444(4) 0.49796(16) 0.46457(19) 0.0531(8) Uani 1 1 d . . .
H28 H 0.3800 0.5322 0.4463 0.064 Uiso 1 1 calc R . .
C29 C 0.4114(4) 0.44625(14) 0.41212(19) 0.0476(7) Uani 1 1 d . . .
C30 C 0.3073(4) 0.44968(16) 0.3340(2) 0.0545(8) Uani 1 1 d . . .
H30 H 0.2587 0.4862 0.3144 0.065 Uiso 1 1 calc R . .
C31 C 0.2751(4) 0.40076(17) 0.2858(2) 0.0606(9) Uani 1 1 d . . .
H31 H 0.2041 0.4047 0.2331 0.073 Uiso 1 1 calc R . .
C32 C 0.4370(4) 0.34444(16) 0.3836(2) 0.0594(9) Uani 1 1 d . . .
H32 H 0.4836 0.3074 0.4016 0.071 Uiso 1 1 calc R . .
C33 C 0.4761(4) 0.39126(15) 0.43640(19) 0.0532(8) Uani 1 1 d . . .
H33 H 0.5468 0.3859 0.4890 0.064 Uiso 1 1 calc R . .
H8A H 0.0588 0.4768 0.1167 0.064 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.03043(16) 0.02877(17) 0.01998(14) -0.00132(10) 0.00337(11) 0.00090(11)
O1 0.0833(17) 0.0785(17) 0.0319(10) 0.0028(11) 0.0203(10) 0.0301(14)
N1 0.0332(11) 0.0257(11) 0.0338(10) 0.0039(9) 0.0007(8) -0.0004(8)
C1 0.0448(14) 0.0308(13) 0.0207(10) 0.0041(9) -0.0020(10) 0.0041(11)
Zn2 0.02918(17) 0.03058(18) 0.02964(16) 0.00353(11) 0.00329(12) 0.00234(11)
O2 0.0510(11) 0.0455(11) 0.0232(8) 0.0082(8) 0.0076(8) 0.0114(9)
N2 0.0366(11) 0.0332(12) 0.0293(10) 0.0094(9) 0.0045(8) 0.0000(9)
C2 0.0517(16) 0.0310(14) 0.0318(12) -0.0009(11) -0.0009(11) 0.0132(12)
O3 0.0251(8) 0.0303(9) 0.0392(9) 0.0042(7) 0.0026(7) 0.0017(7)
N3 0.0651(18) 0.065(2) 0.0615(18) -0.0009(16) 0.0098(14) -0.0146(16)
C3 0.0467(15) 0.0363(14) 0.0293(12) -0.0033(11) 0.0067(11) 0.0096(12)
O4 0.0309(9) 0.0265(9) 0.0417(10) 0.0008(8) 0.0044(7) -0.0013(7)
C4 0.0320(12) 0.0303(13) 0.0212(10) -0.0009(9) 0.0019(9) 0.0034(10)
O5 0.0759(19) 0.118(3) 0.0659(17) -0.0513(18) -0.0068(14) 0.0084(18)
C5 0.0268(11) 0.0267(12) 0.0212(10) 0.0005(9) -0.0006(8) -0.0001(9)
O6 0.117(2) 0.117(3) 0.0227(10) -0.0036(13) 0.0011(12) 0.041(2)
C6 0.0400(13) 0.0320(13) 0.0206(10) -0.0017(10) 0.0034(9) 0.0032(10)
O7 0.0786(14) 0.0322(10) 0.0226(8) 0.0044(7) -0.0018(9) 0.0058(10)
C7 0.0379(13) 0.0452(16) 0.0200(10) -0.0017(10) 0.0035(9) -0.0001(11)
O8 0.0305(9) 0.0339(10) 0.0468(10) -0.0014(8) 0.0118(8) 0.0025(7)
C8 0.0302(12) 0.0283(12) 0.0173(10) 0.0010(8) 0.0034(9) 0.0011(9)
C9 0.0471(15) 0.0361(14) 0.0223(11) 0.0028(10) -0.0010(10) 0.0086(12)
C10 0.0484(15) 0.0437(16) 0.0259(11) 0.0053(11) 0.0037(11) 0.0012(12)
C11 0.0512(17) 0.0446(17) 0.0365(14) -0.0024(13) -0.0025(12) 0.0037(14)
C12 0.0478(16) 0.060(2) 0.0248(12) -0.0017(12) -0.0014(11) 0.0203(14)
C13 0.0629(19) 0.065(2) 0.0261(12) 0.0135(14) 0.0064(12) 0.0164(16)
C14 0.0593(18) 0.0440(16) 0.0305(13) 0.0105(12) 0.0008(12) 0.0037(14)
C15 0.055(2) 0.099(3) 0.0353(16) -0.0138(18) -0.0119(14) 0.044(2)
C16 0.0444(15) 0.0402(16) 0.0533(17) 0.0217(14) 0.0066(13) 0.0063(13)
C17 0.0485(17) 0.0543(19) 0.0400(15) 0.0093(14) -0.0094(13) 0.0000(14)
C18 0.0476(16) 0.0344(15) 0.0368(13) 0.0036(12) -0.0043(12) -0.0032(12)
C19 0.0486(15) 0.0272(13) 0.0416(14) 0.0001(12) -0.0006(12) -0.0024(12)
C20 0.0575(18) 0.0267(14) 0.0557(17) 0.0082(13) 0.0044(14) -0.0013(13)
C21 0.063(2) 0.053(2) 0.060(2) 0.0145(17) 0.0071(16) 0.0060(16)
C22 0.081(2) 0.047(2) 0.063(2) 0.0064(17) -0.0019(18) 0.0005(18)
C23 0.0587(19) 0.0455(19) 0.064(2) 0.0207(16) 0.0123(16) 0.0076(15)
C24 0.095(3) 0.0386(18) 0.064(2) 0.0135(17) 0.000(2) -0.0009(18)
C25 0.077(2) 0.0331(16) 0.0522(18) 0.0084(14) -0.0020(16) -0.0023(15)
C26 0.0454(15) 0.0493(17) 0.0328(13) 0.0083(12) 0.0042(11) -0.0024(13)
C27 0.0439(16) 0.080(3) 0.0346(14) 0.0136(15) -0.0023(12) -0.0009(16)
C28 0.0520(18) 0.0524(19) 0.0549(18) 0.0072(16) 0.0087(14) 0.0097(15)
C29 0.0465(17) 0.0517(19) 0.0467(16) 0.0050(14) 0.0142(13) 0.0050(14)
C30 0.0483(18) 0.059(2) 0.0556(19) 0.0148(16) 0.0073(15) -0.0022(15)
C31 0.0562(19) 0.070(2) 0.0540(18) 0.0070(18) 0.0061(15) -0.0155(18)
C32 0.060(2) 0.054(2) 0.066(2) 0.0087(18) 0.0136(17) 0.0007(16)
C33 0.0557(18) 0.060(2) 0.0435(16) 0.0042(15) 0.0078(14) 0.0066(16)

_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 O8 1.9508(18) . ?
Zn1 O2 1.9738(18) 3_665 ?
Zn1 O3 2.0173(17) . ?
Zn1 N2 2.052(2) 4_676 ?
O1 C7 1.230(3) . ?
N1 C19 1.331(3) . ?
N1 C18 1.336(3) . ?
N1 Zn2 2.057(2) . ?
C1 C2 1.377(4) . ?
C1 C6 1.388(3) . ?
C1 O7 1.390(3) . ?
Zn2 O8 1.9265(17) . ?
Zn2 O4 1.9982(17) 1_455 ?
Zn2 O6 2.101(3) 3_666 ?
Zn2 O5 2.300(3) 3_666 ?
Zn2 C15 2.520(3) 3_666 ?
O2 C7 1.266(3) . ?
O2 Zn1 1.9738(18) 3_665 ?
N2 C26 1.330(3) . ?
N2 C25 1.339(4) . ?
N2 Zn1 2.052(2) 4_475 ?
C2 C3 1.373(3) . ?
O3 C8 1.261(3) . ?
N3 C32 1.335(4) . ?
N3 C31 1.345(5) . ?
C3 C4 1.393(3) . ?
O4 C8 1.239(3) . ?
O4 Zn2 1.9982(17) 1_655 ?
C4 C5 1.392(3) . ?
C4 C7 1.507(3) . ?
O5 C15 1.230(5) . ?
O5 Zn2 2.300(3) 3_666 ?
C5 C6 1.396(3) . ?
C5 C8 1.504(3) . ?
O6 C15 1.250(5) . ?
O6 Zn2 2.101(3) 3_666 ?
O7 C9 1.383(3) . ?
C9 C10 1.376(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.392(5) . ?
C12 C15 1.506(4) . ?
C13 C14 1.377(4) . ?
C15 Zn2 2.520(3) 3_666 ?
C16 C17 1.379(4) . ?
C16 C20 1.391(4) . ?
C16 C21 1.490(4) . ?
C17 C18 1.388(4) . ?
C19 C20 1.359(4) . ?
C21 C22 1.250(5) . ?
C22 C23 1.503(4) . ?
C23 C24 1.358(5) . ?
C23 C27 1.387(5) . ?
C24 C25 1.371(4) . ?
C26 C27 1.410(4) . ?
C28 C28 1.332(6) 3_666 ?
C28 C29 1.459(5) . ?
C29 C33 1.388(4) . ?
C29 C30 1.399(4) . ?
C30 C31 1.369(5) . ?
C32 C33 1.379(5) . ?

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
O8 Zn1 O2 115.78(8) . 3_665 ?
O8 Zn1 O3 97.82(8) . . ?
O2 Zn1 O3 103.96(8) 3_665 . ?
O8 Zn1 N2 107.96(8) . 4_676 ?
O2 Zn1 N2 118.40(9) 3_665 4_676 ?
O3 Zn1 N2 110.82(8) . 4_676 ?
C19 N1 C18 117.8(2) . . ?
C19 N1 Zn2 122.37(17) . . ?
C18 N1 Zn2 119.62(18) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 O7 115.7(2) . . ?
C6 C1 O7 123.0(2) . . ?
O8 Zn2 O4 109.13(8) . 1_455 ?
O8 Zn2 N1 112.26(8) . . ?
O4 Zn2 N1 88.95(8) 1_455 . ?
O8 Zn2 O6 109.74(10) . 3_666 ?
O4 Zn2 O6 137.00(10) 1_455 3_666 ?
N1 Zn2 O6 92.87(10) . 3_666 ?
O8 Zn2 O5 111.44(9) . 3_666 ?
O4 Zn2 O5 90.26(9) 1_455 3_666 ?
N1 Zn2 O5 133.89(10) . 3_666 ?
O6 Zn2 O5 58.71(11) 3_666 3_666 ?
O8 Zn2 C15 115.30(9) . 3_666 ?
O4 Zn2 C15 113.89(11) 1_455 3_666 ?
N1 Zn2 C15 114.40(11) . 3_666 ?
O6 Zn2 C15 29.66(14) 3_666 3_666 ?
O5 Zn2 C15 29.12(13) 3_666 3_666 ?
C7 O2 Zn1 107.20(16) . 3_665 ?
C26 N2 C25 117.4(2) . . ?
C26 N2 Zn1 121.55(19) . 4_475 ?
C25 N2 Zn1 121.04(19) . 4_475 ?
C3 C2 C1 119.3(2) . . ?
C8 O3 Zn1 116.75(15) . . ?
C32 N3 C31 115.6(3) . . ?
C2 C3 C4 121.3(2) . . ?
C8 O4 Zn2 144.43(16) . 1_655 ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 117.7(2) . . ?
C5 C4 C7 123.4(2) . . ?
C15 O5 Zn2 85.4(3) . 3_666 ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C8 122.61(19) . . ?
C6 C5 C8 117.2(2) . . ?
C15 O6 Zn2 94.1(3) . 3_666 ?
C1 C6 C5 119.2(2) . . ?
C9 O7 C1 122.5(2) . . ?
O1 C7 O2 122.7(2) . . ?
O1 C7 C4 119.1(2) . . ?
O2 C7 C4 118.2(2) . . ?
Zn2 O8 Zn1 126.94(10) . . ?
O4 C8 O3 122.4(2) . . ?
O4 C8 C5 120.1(2) . . ?
O3 C8 C5 117.4(2) . . ?
C10 C9 O7 124.2(2) . . ?
C10 C9 C14 121.2(2) . . ?
O7 C9 C14 114.5(3) . . ?
C9 C10 C11 118.7(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C15 120.7(3) . . ?
C13 C12 C15 120.7(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C9 119.1(3) . . ?
O5 C15 O6 121.5(3) . . ?
O5 C15 C12 120.3(4) . . ?
O6 C15 C12 118.2(4) . . ?
O5 C15 Zn2 65.5(2) . 3_666 ?
O6 C15 Zn2 56.24(18) . 3_666 ?
C12 C15 Zn2 172.3(3) . 3_666 ?
C17 C16 C20 117.1(3) . . ?
C17 C16 C21 125.7(3) . . ?
C20 C16 C21 117.2(3) . . ?
C16 C17 C18 119.9(3) . . ?
N1 C18 C17 122.0(3) . . ?
N1 C19 C20 123.5(3) . . ?
C19 C20 C16 119.7(3) . . ?
C22 C21 C16 125.1(4) . . ?
C21 C22 C23 125.3(4) . . ?
C24 C23 C27 118.0(3) . . ?
C24 C23 C22 117.7(3) . . ?
C27 C23 C22 124.3(3) . . ?
C23 C24 C25 119.6(3) . . ?
N2 C25 C24 124.0(3) . . ?
N2 C26 C27 121.6(3) . . ?
C23 C27 C26 119.5(3) . . ?
C28 C28 C29 126.6(4) 3_666 . ?
C33 C29 C30 116.2(3) . . ?
C33 C29 C28 123.0(3) . . ?
C30 C29 C28 120.8(3) . . ?
C31 C30 C29 120.4(3) . . ?
N3 C31 C30 123.7(3) . . ?
N3 C32 C33 124.7(3) . . ?
C32 C33 C29 119.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.073


data_f:\zsq-425\0
_database_code_depnum_ccdc_archive 'CCDC 871847'
#TrackingRef 'complex 1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 N4 O15 Zn2'
_chemical_formula_weight         1113.62

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'
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'
H H 0.0000 0.0000 '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

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

_cell_length_a                   11.697(2)
_cell_length_b                   14.521(3)
_cell_length_c                   14.760(3)
_cell_angle_alpha                73.646(4)
_cell_angle_beta                 73.937(5)
_cell_angle_gamma                87.731(7)
_cell_volume                     2309.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6086
_cell_measurement_theta_min      2.0061
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  \w
_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            15114
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7862
_reflns_number_gt                5471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7862
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.003

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 -0.19362(3) -0.00218(3) 0.42710(3) 0.02505(11) Uani 1 1 d . . .
Zn2 Zn -0.32803(3) 0.05351(3) 0.60333(3) 0.03620(13) Uani 1 1 d . . .
O1 O -0.15627(18) 0.10441(15) 0.48367(15) 0.0270(5) Uani 1 1 d . . .
O3 O 0.10867(18) 0.08963(15) 0.47354(15) 0.0276(5) Uani 1 1 d . . .
O8 O -0.41187(18) 0.12780(16) 0.50509(15) 0.0291(5) Uani 1 1 d . . .
O9 O -0.30209(19) 0.09949(16) 0.36404(16) 0.0330(6) Uani 1 1 d . . .
O4 O 0.22859(19) 0.05120(16) 0.34183(15) 0.0334(6) Uani 1 1 d . . .
O11 O -0.65316(19) 0.06915(17) 0.48370(17) 0.0370(6) Uani 1 1 d . . .
O14 O -0.3764(2) 0.40371(17) 0.12039(17) 0.0404(7) Uani 1 1 d . . .
O15 O -0.2874(2) 0.1663(2) 0.64912(19) 0.0572(8) Uani 1 1 d . . .
O2 O -0.0991(2) 0.23891(17) 0.50354(18) 0.0473(7) Uani 1 1 d . . .
O13 O 0.1191(2) 0.38033(19) -0.17271(19) 0.0514(7) Uani 1 1 d . . .
O5 O 0.6963(2) 0.3908(2) -0.1820(2) 0.0540(8) Uani 1 1 d . . .
O7 O 0.1590(2) 0.3007(2) 0.05006(17) 0.0563(8) Uani 1 1 d . . .
O6 O 0.6825(2) 0.2425(2) -0.1948(2) 0.0601(8) Uani 1 1 d . . .
O10 O -0.7194(2) 0.1917(2) 0.54253(19) 0.0514(7) Uani 1 1 d . . .
O12 O 0.0660(2) 0.2239(2) -0.1284(2) 0.0544(8) Uani 1 1 d . . .
N1 N -0.0796(2) -0.00525(19) 0.29885(18) 0.0261(6) Uani 1 1 d . . .
N2 N 0.5255(3) 0.0125(2) -0.2748(2) 0.0427(8) Uani 1 1 d . . .
C37 C 0.2639(4) -0.0296(3) 0.0031(3) 0.0602(13) Uani 1 1 d . . .
H37 H 0.2846 -0.0711 0.0563 0.072 Uiso 1 1 calc R . .
C41 C 0.5416(4) -0.0393(3) -0.1893(3) 0.0717(16) Uani 1 1 d . . .
H41 H 0.6152 -0.0665 -0.1905 0.086 Uiso 1 1 calc R . .
C40 C 0.4202(3) 0.0498(3) -0.2726(3) 0.0433(10) Uani 1 1 d . . .
H40 H 0.4052 0.0845 -0.3312 0.052 Uiso 1 1 calc R . .
C42 C 0.4596(4) -0.0552(4) -0.1013(3) 0.0767(17) Uani 1 1 d . . .
H42 H 0.4768 -0.0931 -0.0448 0.092 Uiso 1 1 calc R . .
C38 C 0.3514(4) -0.0155(3) -0.0959(3) 0.0540(12) Uani 1 1 d . . .
C39 C 0.3308(3) 0.0383(3) -0.1844(3) 0.0557(12) Uani 1 1 d . . .
H39 H 0.2579 0.0663 -0.1845 0.067 Uiso 1 1 calc R . .
C18 C -0.4516(3) 0.2112(2) 0.3551(2) 0.0265(8) Uani 1 1 d . . .
C8 C 0.1471(3) 0.0983(2) 0.3827(2) 0.0242(7) Uani 1 1 d . . .
C22 C -0.6536(3) 0.1585(3) 0.4800(2) 0.0298(8) Uani 1 1 d . . .
C3 C 0.0927(3) 0.1724(2) 0.3153(2) 0.0243(7) Uani 1 1 d . . .
C2 C 0.1554(3) 0.2043(2) 0.2160(2) 0.0309(8) Uani 1 1 d . . .
H2 H 0.2293 0.1801 0.1936 0.037 Uiso 1 1 calc R . .
C7 C -0.0939(3) 0.1818(2) 0.4542(2) 0.0255(7) Uani 1 1 d . . .
C23 C -0.3845(3) 0.1390(2) 0.4132(2) 0.0258(8) Uani 1 1 d . . .
C33 C -0.0839(3) 0.0590(3) 0.2152(2) 0.0337(8) Uani 1 1 d . . .
H33 H -0.1436 0.1032 0.2179 0.040 Uiso 1 1 calc R . .
C17 C -0.3859(3) 0.2699(2) 0.2650(2) 0.0304(8) Uani 1 1 d . . .
H17 H -0.3046 0.2619 0.2428 0.037 Uiso 1 1 calc R . .
C32 C -0.0055(3) 0.0637(3) 0.1257(2) 0.0395(9) Uani 1 1 d . . .
H32 H -0.0123 0.1099 0.0694 0.047 Uiso 1 1 calc R . .
C20 C -0.6255(3) 0.2956(2) 0.3304(2) 0.0331(8) Uani 1 1 d . . .
H20 H -0.7064 0.3051 0.3526 0.040 Uiso 1 1 calc R . .
C21 C -0.5596(3) 0.3538(2) 0.2407(3) 0.0352(9) Uani 1 1 d . . .
H21 H -0.5959 0.4017 0.2028 0.042 Uiso 1 1 calc R . .
C19 C -0.5733(3) 0.2237(2) 0.3875(2) 0.0261(8) Uani 1 1 d . . .
C5 C -0.0616(3) 0.2789(2) 0.2820(2) 0.0309(8) Uani 1 1 d . . .
H5 H -0.1345 0.3049 0.3039 0.037 Uiso 1 1 calc R . .
C15 C 0.6410(3) 0.3101(3) -0.1645(3) 0.0406(9) Uani 1 1 d . . .
C26 C -0.1592(3) 0.2641(3) -0.0128(3) 0.0392(9) Uani 1 1 d . . .
H26 H -0.1516 0.2031 -0.0219 0.047 Uiso 1 1 calc R . .
C27 C -0.0669(3) 0.3316(3) -0.0607(2) 0.0337(8) Uani 1 1 d . . .
C24 C -0.2733(3) 0.3749(2) 0.0643(2) 0.0337(9) Uani 1 1 d . . .
C4 C -0.0169(3) 0.2111(2) 0.3487(2) 0.0246(7) Uani 1 1 d . . .
C30 C 0.0458(3) 0.3057(3) -0.1245(3) 0.0415(10) Uani 1 1 d . . .
C31 C 0.0841(3) -0.0015(3) 0.1203(3) 0.0398(10) Uani 1 1 d . . .
C16 C -0.4404(3) 0.3400(2) 0.2084(2) 0.0319(8) Uani 1 1 d . . .
C29 C -0.1818(3) 0.4437(3) 0.0168(3) 0.0396(9) Uani 1 1 d . . .
H29 H -0.1891 0.5043 0.0270 0.047 Uiso 1 1 calc R . .
C25 C -0.2628(3) 0.2855(3) 0.0485(3) 0.0406(9) Uani 1 1 d . . .
H25 H -0.3252 0.2397 0.0789 0.049 Uiso 1 1 calc R . .
C28 C -0.0798(3) 0.4222(3) -0.0457(3) 0.0388(9) Uani 1 1 d . . .
H28 H -0.0188 0.4689 -0.0782 0.047 Uiso 1 1 calc R . .
C12 C 0.5166(3) 0.3029(3) -0.0989(2) 0.0330(8) Uani 1 1 d . . .
C1 C 0.1081(3) 0.2713(3) 0.1513(2) 0.0332(9) Uani 1 1 d . . .
C36 C 0.1680(4) 0.0081(3) 0.0210(3) 0.0550(12) Uani 1 1 d . . .
H36 H 0.1451 0.0465 -0.0326 0.066 Uiso 1 1 calc R . .
C9 C 0.2812(3) 0.2954(3) 0.0091(2) 0.0400(10) Uani 1 1 d . . .
C10 C 0.3611(3) 0.3569(3) 0.0180(3) 0.0464(10) Uani 1 1 d . . .
H10 H 0.3369 0.3946 0.0609 0.056 Uiso 1 1 calc R . .
C6 C -0.0005(3) 0.3087(2) 0.1837(3) 0.0358(9) Uani 1 1 d . . .
H6 H -0.0324 0.3538 0.1397 0.043 Uiso 1 1 calc R . .
C34 C 0.0067(3) -0.0678(3) 0.2944(3) 0.0402(9) Uani 1 1 d . . .
H34 H 0.0118 -0.1127 0.3520 0.048 Uiso 1 1 calc R . .
C35 C 0.0891(3) -0.0680(3) 0.2068(3) 0.0494(11) Uani 1 1 d . . .
H35 H 0.1480 -0.1129 0.2061 0.059 Uiso 1 1 calc R . .
C11 C 0.4786(3) 0.3618(3) -0.0382(3) 0.0426(10) Uani 1 1 d . . .
H11 H 0.5325 0.4053 -0.0350 0.051 Uiso 1 1 calc R . .
C13 C 0.4355(3) 0.2387(3) -0.1025(3) 0.0454(10) Uani 1 1 d . . .
H13 H 0.4605 0.1965 -0.1405 0.055 Uiso 1 1 calc R . .
C14 C 0.3175(3) 0.2364(3) -0.0501(3) 0.0497(11) Uani 1 1 d . . .
H14 H 0.2627 0.1947 -0.0550 0.060 Uiso 1 1 calc R . .
N4 N 0.6710(3) 0.6260(2) 0.2891(2) 0.0442(8) Uani 1 1 d . . .
N3 N -0.0960(3) 0.4149(2) 0.6957(2) 0.0436(8) Uani 1 1 d . . .
C46 C -0.0323(3) 0.3493(3) 0.6595(3) 0.0531(11) Uani 1 1 d . . .
H46 H -0.0649 0.2871 0.6785 0.064 Uiso 1 1 calc R . .
C43 C 0.1304(3) 0.4615(3) 0.5643(3) 0.0362(9) Uani 1 1 d . . .
C51 C 0.5028(3) 0.6634(3) 0.4050(3) 0.0463(10) Uani 1 1 d . . .
H51 H 0.4694 0.7047 0.4424 0.056 Uiso 1 1 calc R . .
C50 C 0.4362(3) 0.5854(3) 0.4092(3) 0.0378(9) Uani 1 1 d . . .
C54 C 0.4914(4) 0.5285(3) 0.3503(3) 0.0567(12) Uani 1 1 d . . .
H54 H 0.4507 0.4750 0.3497 0.068 Uiso 1 1 calc R . .
C49 C 0.3142(3) 0.5641(3) 0.4742(3) 0.0432(10) Uani 1 1 d . . .
H49 H 0.2782 0.6122 0.5013 0.052 Uiso 1 1 calc R . .
C45 C -0.0489(3) 0.5041(3) 0.6658(3) 0.0492(11) Uani 1 1 d . . .
H45 H -0.0929 0.5509 0.6902 0.059 Uiso 1 1 calc R . .
C53 C 0.6070(4) 0.5511(3) 0.2925(3) 0.0547(12) Uani 1 1 d . . .
H53 H 0.6420 0.5115 0.2537 0.066 Uiso 1 1 calc R . .
C48 C 0.2513(3) 0.4837(3) 0.4978(3) 0.0410(9) Uani 1 1 d . . .
H48 H 0.2867 0.4362 0.4695 0.049 Uiso 1 1 calc R . .
C44 C 0.0616(3) 0.5300(3) 0.6005(3) 0.0443(10) Uani 1 1 d . . .
H44 H 0.0903 0.5934 0.5807 0.053 Uiso 1 1 calc R . .
C52 C 0.6187(3) 0.6809(3) 0.3459(3) 0.0452(10) Uani 1 1 d . . .
H52 H 0.6620 0.7333 0.3459 0.054 Uiso 1 1 calc R . .
C47 C 0.0806(3) 0.3692(3) 0.5946(3) 0.0478(11) Uani 1 1 d . . .
H47 H 0.1227 0.3208 0.5717 0.057 Uiso 1 1 calc R . .
H13A H 0.1890 0.3580 -0.2036 0.057 Uiso 1 1 d R . .
H15A H -0.3255 0.1949 0.6955 0.057 Uiso 1 1 d R . .
H5A H 0.7689 0.3957 -0.2268 0.057 Uiso 1 1 d R . .
H15B H -0.2122 0.1952 0.6150 0.057 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0217(2) 0.0315(2) 0.01752(19) -0.00686(16) 0.00160(16) 0.00178(15)
Zn2 0.0298(3) 0.0510(3) 0.0179(2) -0.00450(19) 0.00192(17) 0.01556(19)
O1 0.0229(12) 0.0304(13) 0.0237(12) -0.0070(10) -0.0005(10) -0.0013(10)
O3 0.0221(13) 0.0375(13) 0.0191(11) -0.0056(10) -0.0018(10) 0.0037(10)
O8 0.0222(12) 0.0397(14) 0.0205(12) -0.0057(10) -0.0016(10) 0.0062(10)
O9 0.0278(13) 0.0405(14) 0.0240(12) -0.0069(11) -0.0001(10) 0.0118(10)
O4 0.0284(14) 0.0401(14) 0.0228(12) -0.0047(11) 0.0016(10) 0.0112(11)
O11 0.0244(14) 0.0350(15) 0.0421(15) -0.0010(12) -0.0036(11) -0.0005(10)
O14 0.0353(15) 0.0386(14) 0.0294(13) 0.0061(11) 0.0032(11) 0.0050(11)
O15 0.0530(18) 0.074(2) 0.0417(16) -0.0326(15) 0.0090(14) -0.0010(15)
O2 0.0617(18) 0.0373(15) 0.0368(15) -0.0188(13) 0.0063(13) -0.0098(13)
O13 0.0331(15) 0.0554(18) 0.0489(17) -0.0065(14) 0.0078(13) -0.0034(13)
O5 0.0307(16) 0.0622(19) 0.0549(18) -0.0088(15) 0.0041(13) -0.0072(13)
O7 0.0284(15) 0.091(2) 0.0248(14) 0.0139(14) 0.0003(12) 0.0074(14)
O6 0.0510(19) 0.079(2) 0.0562(18) -0.0399(17) -0.0046(15) 0.0162(16)
O10 0.0393(16) 0.071(2) 0.0388(15) -0.0228(15) 0.0063(13) -0.0025(14)
O12 0.0522(18) 0.0501(18) 0.0565(18) -0.0189(15) -0.0049(15) 0.0056(14)
N1 0.0231(16) 0.0325(16) 0.0209(14) -0.0104(12) -0.0004(12) 0.0011(12)
N2 0.0353(19) 0.055(2) 0.0261(16) -0.0091(15) 0.0059(14) 0.0114(15)
C37 0.058(3) 0.062(3) 0.054(3) -0.023(2) 0.002(2) -0.007(2)
C41 0.067(3) 0.089(4) 0.028(2) 0.006(2) 0.010(2) 0.031(3)
C40 0.029(2) 0.059(3) 0.040(2) -0.023(2) 0.0023(18) -0.0005(18)
C42 0.071(4) 0.089(4) 0.035(2) -0.001(2) 0.021(2) 0.017(3)
C38 0.068(3) 0.052(3) 0.030(2) -0.015(2) 0.012(2) -0.024(2)
C39 0.026(2) 0.073(3) 0.071(3) -0.046(3) 0.009(2) -0.005(2)
C18 0.0259(19) 0.0302(18) 0.0221(17) -0.0092(15) -0.0028(15) 0.0013(14)
C8 0.0204(18) 0.0276(18) 0.0210(17) -0.0041(14) -0.0021(14) -0.0023(13)
C22 0.0204(19) 0.044(2) 0.0227(17) -0.0044(16) -0.0068(15) -0.0008(15)
C3 0.0206(18) 0.0267(18) 0.0222(16) -0.0025(14) -0.0045(14) -0.0026(13)
C2 0.0186(18) 0.040(2) 0.0255(18) -0.0012(16) -0.0011(15) 0.0032(15)
C7 0.0214(18) 0.0274(18) 0.0242(17) -0.0074(15) -0.0007(14) 0.0021(14)
C23 0.0201(18) 0.0301(18) 0.0224(17) -0.0050(14) -0.0002(14) -0.0016(14)
C33 0.029(2) 0.041(2) 0.0269(19) -0.0094(17) -0.0007(16) -0.0014(16)
C17 0.0187(18) 0.038(2) 0.0304(19) -0.0067(16) -0.0036(15) 0.0002(14)
C32 0.040(2) 0.049(2) 0.0210(18) -0.0069(17) 0.0042(17) -0.0083(18)
C20 0.0214(19) 0.041(2) 0.036(2) -0.0102(17) -0.0071(16) 0.0033(15)
C21 0.034(2) 0.035(2) 0.034(2) -0.0050(16) -0.0116(17) 0.0078(16)
C19 0.0224(19) 0.0270(18) 0.0268(18) -0.0077(15) -0.0033(15) -0.0012(14)
C5 0.0233(19) 0.0331(19) 0.0309(19) -0.0040(16) -0.0043(15) 0.0045(15)
C15 0.036(2) 0.052(3) 0.032(2) -0.0108(19) -0.0069(18) 0.0022(19)
C26 0.041(2) 0.037(2) 0.037(2) -0.0070(18) -0.0095(18) -0.0019(17)
C27 0.034(2) 0.039(2) 0.0234(18) -0.0002(16) -0.0082(16) -0.0017(16)
C24 0.028(2) 0.038(2) 0.0259(18) 0.0038(16) -0.0061(16) -0.0007(16)
C4 0.0208(18) 0.0280(18) 0.0229(17) -0.0081(14) -0.0015(14) -0.0025(13)
C30 0.037(2) 0.054(3) 0.031(2) -0.0062(19) -0.0095(18) -0.003(2)
C31 0.039(2) 0.045(2) 0.028(2) -0.0179(18) 0.0116(17) -0.0190(18)
C16 0.028(2) 0.034(2) 0.0281(18) -0.0022(16) -0.0050(16) -0.0023(15)
C29 0.038(2) 0.034(2) 0.042(2) -0.0048(18) -0.0089(19) 0.0006(17)
C25 0.036(2) 0.040(2) 0.037(2) -0.0022(18) -0.0028(18) -0.0078(17)
C28 0.032(2) 0.038(2) 0.037(2) 0.0021(17) -0.0067(18) -0.0069(16)
C12 0.030(2) 0.040(2) 0.0241(18) -0.0060(16) -0.0038(16) 0.0045(16)
C1 0.0210(19) 0.044(2) 0.0242(18) 0.0024(16) -0.0018(15) -0.0055(15)
C36 0.045(3) 0.057(3) 0.060(3) -0.034(2) 0.010(2) -0.013(2)
C9 0.028(2) 0.052(2) 0.0220(18) 0.0109(18) 0.0004(16) 0.0031(18)
C10 0.042(3) 0.070(3) 0.033(2) -0.024(2) -0.0108(19) 0.014(2)
C6 0.034(2) 0.034(2) 0.033(2) 0.0048(16) -0.0122(17) 0.0005(16)
C34 0.034(2) 0.050(2) 0.031(2) -0.0123(18) -0.0008(17) 0.0082(17)
C35 0.030(2) 0.060(3) 0.054(3) -0.029(2) 0.0074(19) 0.0111(19)
C11 0.035(2) 0.052(2) 0.043(2) -0.016(2) -0.0123(19) -0.0034(18)
C13 0.039(3) 0.043(2) 0.054(3) -0.019(2) -0.008(2) 0.0024(18)
C14 0.039(3) 0.038(2) 0.062(3) -0.005(2) -0.006(2) -0.0085(18)
N4 0.0368(19) 0.049(2) 0.0397(19) -0.0076(16) -0.0029(15) -0.0021(16)
N3 0.0334(19) 0.053(2) 0.0403(19) -0.0094(16) -0.0062(15) -0.0034(16)
C46 0.043(3) 0.050(3) 0.056(3) -0.009(2) -0.001(2) -0.016(2)
C43 0.030(2) 0.043(2) 0.0316(19) -0.0072(17) -0.0050(17) -0.0029(16)
C51 0.040(2) 0.045(2) 0.051(3) -0.019(2) -0.002(2) 0.0000(18)
C50 0.032(2) 0.042(2) 0.036(2) -0.0099(18) -0.0038(17) -0.0037(17)
C54 0.050(3) 0.060(3) 0.056(3) -0.029(2) 0.010(2) -0.018(2)
C49 0.032(2) 0.049(2) 0.045(2) -0.016(2) -0.0018(19) -0.0017(18)
C45 0.034(2) 0.049(3) 0.055(3) -0.014(2) 0.002(2) 0.0045(19)
C53 0.049(3) 0.060(3) 0.050(3) -0.027(2) 0.009(2) -0.007(2)
C48 0.036(2) 0.046(2) 0.037(2) -0.0128(19) -0.0025(18) -0.0007(18)
C44 0.036(2) 0.038(2) 0.049(2) -0.0059(19) -0.0014(19) -0.0052(17)
C52 0.040(2) 0.045(2) 0.050(2) -0.013(2) -0.010(2) -0.0047(18)
C47 0.042(2) 0.042(2) 0.054(3) -0.017(2) -0.002(2) 0.0007(18)

_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 2.001(2) 2_456 ?
Zn1 N1 2.002(2) . ?
Zn1 O1 2.066(2) . ?
Zn1 O9 2.095(2) . ?
Zn1 O3 2.100(2) 2_556 ?
Zn1 Zn2 2.9517(7) . ?
Zn2 O4 2.002(2) 2_556 ?
Zn2 O8 2.013(2) . ?
Zn2 O15 2.056(3) . ?
Zn2 N2 2.073(3) 1_456 ?
Zn2 O1 2.263(2) . ?
O1 C7 1.265(4) . ?
O3 C8 1.261(4) . ?
O3 Zn1 2.100(2) 2_556 ?
O8 C23 1.268(4) . ?
O9 C23 1.260(4) . ?
O4 C8 1.267(3) . ?
O4 Zn2 2.002(2) 2_556 ?
O11 C22 1.283(4) . ?
O11 Zn1 2.001(2) 2_456 ?
O14 C24 1.384(4) . ?
O14 C16 1.394(4) . ?
O15 H15A 0.9027 . ?
O15 H15B 0.9324 . ?
O2 C7 1.238(4) . ?
O13 C30 1.311(4) . ?
O13 H13A 0.9155 . ?
O5 C15 1.287(4) . ?
O5 H5A 0.9117 . ?
O7 C1 1.392(4) . ?
O7 C9 1.398(4) . ?
O6 C15 1.220(4) . ?
O10 C22 1.226(4) . ?
O12 C30 1.216(4) . ?
N1 C34 1.331(4) . ?
N1 C33 1.334(4) . ?
N2 C40 1.321(4) . ?
N2 C41 1.333(5) . ?
N2 Zn2 2.073(3) 1_654 ?
C37 C36 1.223(5) . ?
C37 C38 1.499(5) . ?
C37 H37 0.9300 . ?
C41 C42 1.350(5) . ?
C41 H41 0.9300 . ?
C40 C39 1.398(5) . ?
C40 H40 0.9300 . ?
C42 C38 1.361(6) . ?
C42 H42 0.9300 . ?
C38 C39 1.399(6) . ?
C39 H39 0.9300 . ?
C18 C17 1.390(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.501(4) . ?
C8 C3 1.498(4) . ?
C22 C19 1.508(4) . ?
C3 C4 1.397(4) . ?
C3 C2 1.396(4) . ?
C2 C1 1.375(4) . ?
C2 H2 0.9300 . ?
C7 C4 1.516(4) . ?
C33 C32 1.370(4) . ?
C33 H33 0.9300 . ?
C17 C16 1.380(4) . ?
C17 H17 0.9300 . ?
C32 C31 1.385(5) . ?
C32 H32 0.9300 . ?
C20 C19 1.383(4) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9300 . ?
C21 C16 1.370(5) . ?
C21 H21 0.9300 . ?
C5 C6 1.378(4) . ?
C5 C4 1.382(4) . ?
C5 H5 0.9300 . ?
C15 C12 1.498(5) . ?
C26 C25 1.380(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(5) . ?
C27 C30 1.496(5) . ?
C24 C25 1.378(5) . ?
C24 C29 1.382(5) . ?
C31 C35 1.381(5) . ?
C31 C36 1.494(5) . ?
C29 C28 1.376(5) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C12 C13 1.377(5) . ?
C12 C11 1.383(5) . ?
C1 C6 1.376(5) . ?
C36 H36 0.9300 . ?
C9 C14 1.365(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N4 C52 1.329(5) . ?
N4 C53 1.327(5) . ?
N3 C46 1.325(5) . ?
N3 C45 1.333(5) . ?
C46 C47 1.385(5) . ?
C46 H46 0.9300 . ?
C43 C47 1.384(5) . ?
C43 C44 1.387(5) . ?
C43 C48 1.468(5) . ?
C51 C50 1.377(5) . ?
C51 C52 1.383(5) . ?
C51 H51 0.9300 . ?
C50 C54 1.381(5) . ?
C50 C49 1.470(5) . ?
C54 C53 1.379(5) . ?
C54 H54 0.9300 . ?
C49 C48 1.313(5) . ?
C49 H49 0.9300 . ?
C45 C44 1.373(5) . ?
C45 H45 0.9300 . ?
C53 H53 0.9300 . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C52 H52 0.9300 . ?
C47 H47 0.9300 . ?

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 N1 137.65(11) 2_456 . ?
O11 Zn1 O1 107.25(9) 2_456 . ?
N1 Zn1 O1 114.92(10) . . ?
O11 Zn1 O9 85.09(9) 2_456 . ?
N1 Zn1 O9 95.06(10) . . ?
O1 Zn1 O9 84.20(9) . . ?
O11 Zn1 O3 87.28(9) 2_456 2_556 ?
N1 Zn1 O3 100.75(9) . 2_556 ?
O1 Zn1 O3 83.65(9) . 2_556 ?
O9 Zn1 O3 163.06(8) . 2_556 ?
O11 Zn1 Zn2 57.37(7) 2_456 . ?
N1 Zn1 Zn2 164.36(8) . . ?
O1 Zn1 Zn2 49.87(6) . . ?
O9 Zn1 Zn2 80.73(6) . . ?
O3 Zn1 Zn2 82.42(6) 2_556 . ?
O4 Zn2 O8 155.48(9) 2_556 . ?
O4 Zn2 O15 103.14(11) 2_556 . ?
O8 Zn2 O15 97.78(11) . . ?
O4 Zn2 N2 93.66(10) 2_556 1_456 ?
O8 Zn2 N2 98.73(10) . 1_456 ?
O15 Zn2 N2 90.85(12) . 1_456 ?
O4 Zn2 O1 83.63(8) 2_556 . ?
O8 Zn2 O1 86.47(8) . . ?
O15 Zn2 O1 82.78(9) . . ?
N2 Zn2 O1 172.30(11) 1_456 . ?
O4 Zn2 Zn1 77.64(6) 2_556 . ?
O8 Zn2 Zn1 79.61(6) . . ?
O15 Zn2 Zn1 126.98(7) . . ?
N2 Zn2 Zn1 142.14(10) 1_456 . ?
O1 Zn2 Zn1 44.26(6) . . ?
C7 O1 Zn1 138.3(2) . . ?
C7 O1 Zn2 132.36(19) . . ?
Zn1 O1 Zn2 85.86(8) . . ?
C8 O3 Zn1 120.71(19) . 2_556 ?
C23 O8 Zn2 128.7(2) . . ?
C23 O9 Zn1 123.4(2) . . ?
C8 O4 Zn2 131.9(2) . 2_556 ?
C22 O11 Zn1 110.4(2) . 2_456 ?
C24 O14 C16 119.7(3) . . ?
Zn2 O15 H15A 134.9 . . ?
Zn2 O15 H15B 113.9 . . ?
H15A O15 H15B 111.2 . . ?
C30 O13 H13A 107.1 . . ?
C15 O5 H5A 112.2 . . ?
C1 O7 C9 121.4(3) . . ?
C34 N1 C33 117.6(3) . . ?
C34 N1 Zn1 121.5(2) . . ?
C33 N1 Zn1 120.8(2) . . ?
C40 N2 C41 117.0(3) . . ?
C40 N2 Zn2 122.7(3) . 1_654 ?
C41 N2 Zn2 119.1(3) . 1_654 ?
C36 C37 C38 126.5(5) . . ?
C36 C37 H37 116.8 . . ?
C38 C37 H37 116.8 . . ?
N2 C41 C42 125.1(4) . . ?
N2 C41 H41 117.5 . . ?
C42 C41 H41 117.5 . . ?
N2 C40 C39 121.7(4) . . ?
N2 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C41 C42 C38 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C38 C42 H42 120.3 . . ?
C42 C38 C39 117.0(4) . . ?
C42 C38 C37 118.7(4) . . ?
C39 C38 C37 124.3(4) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C23 116.9(3) . . ?
C19 C18 C23 123.9(3) . . ?
O3 C8 O4 126.6(3) . . ?
O3 C8 C3 117.5(3) . . ?
O4 C8 C3 116.0(3) . . ?
O10 C22 O11 124.0(3) . . ?
O10 C22 C19 120.7(3) . . ?
O11 C22 C19 115.1(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 122.3(3) . . ?
C2 C3 C8 118.3(3) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
O2 C7 O1 124.0(3) . . ?
O2 C7 C4 117.8(3) . . ?
O1 C7 C4 117.9(3) . . ?
O9 C23 O8 126.9(3) . . ?
O9 C23 C18 115.9(3) . . ?
O8 C23 C18 117.1(3) . . ?
N1 C33 C32 123.8(3) . . ?
N1 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 119.2(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 C22 117.7(3) . . ?
C18 C19 C22 123.0(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O6 C15 O5 125.7(4) . . ?
O6 C15 C12 120.5(4) . . ?
O5 C15 C12 113.8(3) . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 C30 120.0(3) . . ?
C28 C27 C30 121.5(3) . . ?
C25 C24 C29 120.1(3) . . ?
C25 C24 O14 123.3(3) . . ?
C29 C24 O14 116.5(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C7 116.6(3) . . ?
C3 C4 C7 124.4(3) . . ?
O12 C30 O13 125.0(4) . . ?
O12 C30 C27 122.8(4) . . ?
O13 C30 C27 112.2(3) . . ?
C35 C31 C32 117.5(3) . . ?
C35 C31 C36 126.0(4) . . ?
C32 C31 C36 116.5(4) . . ?
C21 C16 C17 120.6(3) . . ?
C21 C16 O14 117.2(3) . . ?
C17 C16 O14 122.1(3) . . ?
C28 C29 C24 119.7(4) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C15 119.0(3) . . ?
C11 C12 C15 122.3(3) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 O7 124.1(3) . . ?
C6 C1 O7 115.2(3) . . ?
C37 C36 C31 126.4(5) . . ?
C37 C36 H36 116.8 . . ?
C31 C36 H36 116.8 . . ?
C14 C9 C10 120.8(3) . . ?
C14 C9 O7 118.1(4) . . ?
C10 C9 O7 120.6(4) . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C34 C35 122.1(3) . . ?
N1 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C31 C35 C34 120.1(3) . . ?
C31 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C52 N4 C53 116.7(3) . . ?
C46 N3 C45 117.6(3) . . ?
N3 C46 C47 123.0(4) . . ?
N3 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C47 C43 C44 116.9(3) . . ?
C47 C43 C48 120.6(3) . . ?
C44 C43 C48 122.5(3) . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C50 C54 116.1(3) . . ?
C51 C50 C49 121.3(3) . . ?
C54 C50 C49 122.6(4) . . ?
C53 C54 C50 119.9(4) . . ?
C53 C54 H54 120.1 . . ?
C50 C54 H54 120.1 . . ?
C48 C49 C50 126.3(4) . . ?
C48 C49 H49 116.9 . . ?
C50 C49 H49 116.9 . . ?
N3 C45 C44 123.0(4) . . ?
N3 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
N4 C53 C54 123.8(4) . . ?
N4 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
C49 C48 C43 126.4(4) . . ?
C49 C48 H48 116.8 . . ?
C43 C48 H48 116.8 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N4 C52 C51 122.8(4) . . ?
N4 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C43 C47 C46 119.5(4) . . ?
C43 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13A N4 0.92 1.75 2.593(4) 152.6 2_665
O5 H5A N3 0.91 1.66 2.563(4) 173.7 1_654

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.074