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

#######################################################################
#
#                 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_1

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N2 O4 Zn'
_chemical_formula_sum            'C32 H28 N2 O4 Zn'
_chemical_formula_weight         569.95

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   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   10.771(2)
_cell_length_b                   6.4406(13)
_cell_length_c                   19.570(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.21(3)
_cell_angle_gamma                90.00
_cell_volume                     1343.7(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          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            9151
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2373
_reflns_number_gt                2227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    Diamond
_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)+(0.0385P)²+0.7558P] 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         2373
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.0000 0.38275(4) 0.2500 0.02848(12) Uani 1 2 d S . .
N1 N 0.14662(16) 0.5835(2) 0.27942(9) 0.0330(4) Uani 1 1 d . . .
O1 O -0.00464(16) 0.1855(2) 0.17498(7) 0.0443(4) Uani 1 1 d . . .
O2 O 0.06635(17) 0.4436(2) 0.11750(8) 0.0494(4) Uani 1 1 d . . .
C1 C 0.1636(2) 0.7518(3) 0.24153(11) 0.0423(5) Uani 1 1 d . . .
H1 H 0.1225 0.7581 0.1959 0.051 Uiso 1 1 calc R . .
C2 C 0.2384(2) 0.9154(3) 0.26660(12) 0.0434(5) Uani 1 1 d . . .
H2 H 0.2474 1.0306 0.2382 0.052 Uiso 1 1 calc R . .
C3 C 0.30088(19) 0.9109(3) 0.33386(11) 0.0354(5) Uani 1 1 d . . .
C4 C 0.2892(2) 0.7297(3) 0.37134(11) 0.0369(5) Uani 1 1 d . . .
H4 H 0.3344 0.7143 0.4158 0.044 Uiso 1 1 calc R . .
C5 C 0.2114(2) 0.5738(3) 0.34314(11) 0.0343(5) Uani 1 1 d . . .
H5 H 0.2031 0.4544 0.3698 0.041 Uiso 1 1 calc R . .
C6 C 0.3669(2) 1.0961(3) 0.36395(12) 0.0412(5) Uani 1 1 d . . .
H6 H 0.3855 1.2009 0.3335 0.049 Uiso 1 1 calc R . .
C7 C 0.4022(2) 1.1263(3) 0.43106(12) 0.0405(5) Uani 1 1 d . . .
H7 H 0.3926 1.0127 0.4600 0.049 Uiso 1 1 calc R . .
C8 C 0.6131(3) 1.3568(4) 0.38130(15) 0.0620(7) Uani 1 1 d . . .
H8A H 0.5818 1.4380 0.3407 0.093 Uiso 1 1 calc R . .
H8B H 0.5932 1.2115 0.3725 0.093 Uiso 1 1 calc R . .
H8C H 0.7033 1.3735 0.3918 0.093 Uiso 1 1 calc R . .
C9 C 0.5523(2) 1.4306(3) 0.44166(12) 0.0398(5) Uani 1 1 d . . .
C10 C 0.4551(2) 1.3187(3) 0.46578(11) 0.0379(5) Uani 1 1 d . . .
C11 C 0.4041(2) 1.3856(3) 0.52398(12) 0.0402(5) Uani 1 1 d . . .
C12 C 0.3003(3) 1.2649(4) 0.55023(15) 0.0596(7) Uani 1 1 d . . .
H12A H 0.2582 1.1783 0.5134 0.089 Uiso 1 1 calc R . .
H12B H 0.2404 1.3607 0.5654 0.089 Uiso 1 1 calc R . .
H12C H 0.3356 1.1780 0.5886 0.089 Uiso 1 1 calc R . .
C13 C -0.0307(2) -0.0740(3) 0.06153(10) 0.0331(4) Uani 1 1 d . . .
H13 H -0.0511 -0.1249 0.1035 0.040 Uiso 1 1 calc R . .
C14 C 0.01549(19) 0.1261(3) 0.05840(10) 0.0286(4) Uani 1 1 d . . .
C15 C 0.0469(2) 0.1995(3) -0.00379(10) 0.0335(4) Uani 1 1 d . . .
H15 H 0.0792 0.3344 -0.0065 0.040 Uiso 1 1 calc R . .
C16 C 0.02883(18) 0.2639(3) 0.12080(9) 0.0304(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9368(14) . ?
Zn1 O1 1.9368(14) 2 ?
Zn1 N1 2.0584(17) . ?
Zn1 N1 2.0584(17) 2 ?
N1 C1 1.340(3) . ?
N1 C5 1.341(3) . ?
O1 C16 1.272(2) . ?
O2 C16 1.231(3) . ?
C1 C2 1.374(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.394(3) . ?
C3 C6 1.469(3) . ?
C4 C5 1.372(3) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.328(3) . ?
C6 H6 0.9400 . ?
C7 C10 1.487(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.507(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.407(3) . ?
C9 C11 1.409(3) 3_686 ?
C10 C11 1.402(3) . ?
C11 C9 1.409(3) 3_686 ?
C11 C12 1.511(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C15 1.380(3) 3 ?
C13 C14 1.386(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.392(3) . ?
C14 C16 1.500(3) . ?
C15 C13 1.380(3) 3 ?
C15 H15 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
O1 Zn1 O1 98.01(9) . 2 ?
O1 Zn1 N1 124.04(7) . . ?
O1 Zn1 N1 105.32(7) 2 . ?
O1 Zn1 N1 105.32(7) . 2 ?
O1 Zn1 N1 124.04(7) 2 2 ?
N1 Zn1 N1 102.18(9) . 2 ?
C1 N1 C5 117.28(17) . . ?
C1 N1 Zn1 120.85(14) . . ?
C5 N1 Zn1 120.49(14) . . ?
C16 O1 Zn1 113.06(13) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.61(19) . . ?
C2 C3 C6 120.2(2) . . ?
C4 C3 C6 122.98(19) . . ?
C5 C4 C3 119.81(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 124.7(2) . . ?
C7 C6 H6 117.7 . . ?
C3 C6 H6 117.7 . . ?
C6 C7 C10 127.6(2) . . ?
C6 C7 H7 116.2 . . ?
C10 C7 H7 116.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 119.0(2) . 3_686 ?
C10 C9 C8 121.94(19) . . ?
C11 C9 C8 119.1(2) 3_686 . ?
C11 C10 C9 120.81(19) . . ?
C11 C10 C7 117.3(2) . . ?
C9 C10 C7 121.9(2) . . ?
C10 C11 C9 120.2(2) . 3_686 ?
C10 C11 C12 120.87(19) . . ?
C9 C11 C12 118.9(2) 3_686 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 120.84(19) 3 . ?
C15 C13 H13 119.6 3 . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 119.20(18) . . ?
C13 C14 C16 120.50(18) . . ?
C15 C14 C16 120.29(17) . . ?
C13 C15 C14 119.95(18) 3 . ?
C13 C15 H15 120.0 3 . ?
C14 C15 H15 120.0 . . ?
O2 C16 O1 123.45(18) . . ?
O2 C16 C14 120.51(17) . . ?
O1 C16 C14 116.00(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 1016854'
#######################################################################
#
#                 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         'C64 H68 N4 O8 Zn2'
_chemical_formula_sum            'C64 H68 N4 O8 Zn2'
_chemical_formula_weight         1152.01

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                   10.388(2)
_cell_length_b                   14.804(3)
_cell_length_c                   20.219(4)
_cell_angle_alpha                83.24(3)
_cell_angle_beta                 84.10(3)
_cell_angle_gamma                87.45(3)
_cell_volume                     3069.7(11)
_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          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8182
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            21168
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.05
_reflns_number_total             10850
_reflns_number_gt                7668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    Diamond
_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)+(0.0678P)²+1.3941P] 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         10850
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.25954(3) 0.60752(2) 0.364261(19) 0.02314(12) Uani 1 1 d . . .
Zn2 Zn 0.25361(3) 0.87815(2) 0.379454(19) 0.02414(12) Uani 1 1 d . . .
N1 N 0.2557(3) 0.6016(2) 0.25694(15) 0.0367(7) Uani 1 1 d . . .
N2 N 0.2578(3) 0.60317(19) -0.52954(14) 0.0278(6) Uani 1 1 d . . .
N3 N 0.2499(3) 0.8986(2) 0.48366(15) 0.0337(7) Uani 1 1 d . . .
N4 N 0.2470(3) 0.8681(2) 1.27176(15) 0.0327(7) Uani 1 1 d . . .
O1 O 0.1423(2) 0.48805(16) 0.37914(14) 0.0432(7) Uani 1 1 d . . .
O2 O 0.3522(2) 0.46606(16) 0.36762(14) 0.0415(6) Uani 1 1 d . . .
O3 O 0.3785(3) -0.00423(17) 0.35183(14) 0.0493(7) Uani 1 1 d . . .
O4 O 0.1687(3) 0.01918(18) 0.35799(15) 0.0521(8) Uani 1 1 d . . .
O5 O 0.4369(2) 0.66249(16) 0.34419(12) 0.0308(5) Uani 1 1 d . . .
O6 O 0.4090(2) 0.79231(16) 0.38971(12) 0.0349(6) Uani 1 1 d . . .
O7 O 1.0782(2) 0.82463(17) 0.40172(13) 0.0375(6) Uani 1 1 d . . .
O8 O 1.1022(2) 0.69306(16) 0.35858(12) 0.0320(6) Uani 1 1 d . . .
C1 C 0.3570(4) 0.5738(3) 0.2205(2) 0.0540(12) Uani 1 1 d . . .
H1 H 0.4341 0.5612 0.2409 0.065 Uiso 1 1 calc R . .
C2 C 0.3584(5) 0.5616(4) 0.1532(2) 0.0657(14) Uani 1 1 d . . .
H2 H 0.4348 0.5411 0.1296 0.079 Uiso 1 1 calc R . .
C3 C 0.2489(5) 0.5795(5) 0.1216(3) 0.0930(15) Uani 1 1 d . . .
C4 C 0.1423(5) 0.6078(5) 0.1603(2) 0.0930(15) Uani 1 1 d . . .
H4 H 0.0636 0.6204 0.1414 0.112 Uiso 1 1 calc R . .
C5 C 0.1492(5) 0.6179(5) 0.2266(2) 0.096(2) Uani 1 1 d . . .
H5 H 0.0739 0.6375 0.2516 0.116 Uiso 1 1 calc R . .
C6 C 0.2437(6) 0.5721(5) 0.0497(3) 0.097(2) Uani 1 1 d . . .
H6 H 0.1613 0.5811 0.0343 0.117 Uiso 1 1 calc R . .
C7 C 0.3322(5) 0.5558(4) 0.0073(2) 0.0732(15) Uani 1 1 d . . .
H7 H 0.4129 0.5404 0.0235 0.088 Uiso 1 1 calc R . .
C8 C 0.3292(5) 0.5572(4) -0.0667(2) 0.0604(13) Uani 1 1 d . . .
C9 C 0.3720(5) 0.6345(3) -0.1079(2) 0.0602(13) Uani 1 1 d . . .
C10 C 0.3736(4) 0.6380(3) -0.1777(2) 0.0537(11) Uani 1 1 d . . .
C11 C 0.3340(4) 0.5624(3) -0.2052(2) 0.0481(11) Uani 1 1 d . . .
C12 C 0.2939(5) 0.4838(3) -0.1634(2) 0.0600(13) Uani 1 1 d . . .
C13 C 0.2921(6) 0.4821(4) -0.0946(3) 0.0882(13) Uani 1 1 d . . .
C14 C 0.3424(4) 0.5667(3) -0.2795(2) 0.0511(11) Uani 1 1 d . . .
H14 H 0.4252 0.5586 -0.3019 0.061 Uiso 1 1 calc R . .
C15 C 0.2459(4) 0.5807(3) -0.3163(2) 0.0486(11) Uani 1 1 d . . .
H15 H 0.1629 0.5863 -0.2936 0.058 Uiso 1 1 calc R . .
C16 C 0.2536(3) 0.5887(2) -0.38984(18) 0.0343(8) Uani 1 1 d . . .
C17 C 0.3697(3) 0.5888(3) -0.43085(18) 0.0359(9) Uani 1 1 d . . .
H17 H 0.4492 0.5842 -0.4121 0.043 Uiso 1 1 calc R . .
C18 C 0.3666(3) 0.5959(3) -0.49880(18) 0.0342(8) Uani 1 1 d . . .
H18 H 0.4460 0.5955 -0.5256 0.041 Uiso 1 1 calc R . .
C19 C 0.1475(3) 0.6006(3) -0.49001(19) 0.0420(10) Uani 1 1 d . . .
H19 H 0.0695 0.6041 -0.5102 0.050 Uiso 1 1 calc R . .
C20 C 0.1403(4) 0.5930(3) -0.4215(2) 0.0472(11) Uani 1 1 d . . .
H20 H 0.0593 0.5907 -0.3960 0.057 Uiso 1 1 calc R . .
C21 C 0.4192(6) 0.7165(4) -0.0784(3) 0.095(2) Uani 1 1 d . . .
H21A H 0.4009 0.7082 -0.0301 0.143 Uiso 1 1 calc R . .
H21B H 0.3749 0.7716 -0.0964 0.143 Uiso 1 1 calc R . .
H21C H 0.5118 0.7216 -0.0899 0.143 Uiso 1 1 calc R . .
C22 C 0.4176(6) 0.7223(3) -0.2223(3) 0.0802(16) Uani 1 1 d . . .
H22A H 0.3620 0.7739 -0.2112 0.120 Uiso 1 1 calc R . .
H22B H 0.4128 0.7133 -0.2687 0.120 Uiso 1 1 calc R . .
H22C H 0.5062 0.7338 -0.2155 0.120 Uiso 1 1 calc R . .
C23 C 0.2603(6) 0.4013(4) -0.1947(3) 0.093(2) Uani 1 1 d . . .
H23A H 0.1670 0.3992 -0.1943 0.140 Uiso 1 1 calc R . .
H23B H 0.2926 0.3467 -0.1694 0.140 Uiso 1 1 calc R . .
H23C H 0.2998 0.4050 -0.2405 0.140 Uiso 1 1 calc R . .
C24 C 0.2514(6) 0.3964(4) -0.0496(2) 0.0882(13) Uani 1 1 d . . .
H24A H 0.2836 0.3969 -0.0062 0.132 Uiso 1 1 calc R . .
H24B H 0.2872 0.3433 -0.0698 0.132 Uiso 1 1 calc R . .
H24C H 0.1577 0.3943 -0.0440 0.132 Uiso 1 1 calc R . .
C25 C 0.1399(4) 0.9094(3) 0.5220(2) 0.0475(11) Uani 1 1 d . . .
H25 H 0.0617 0.9090 0.5024 0.057 Uiso 1 1 calc R . .
C26 C 0.1334(4) 0.9212(3) 0.5896(2) 0.0566(12) Uani 1 1 d . . .
H26 H 0.0527 0.9277 0.6146 0.068 Uiso 1 1 calc R . .
C27 C 0.2472(4) 0.9234(3) 0.6198(2) 0.0469(11) Uani 1 1 d . . .
C28 C 0.3602(4) 0.9192(4) 0.5786(2) 0.0628(14) Uani 1 1 d . . .
H28 H 0.4398 0.9253 0.5957 0.075 Uiso 1 1 calc R . .
C29 C 0.3580(4) 0.9063(4) 0.5124(2) 0.0611(14) Uani 1 1 d . . .
H29 H 0.4375 0.9026 0.4860 0.073 Uiso 1 1 calc R . .
C30 C 0.2545(5) 0.9306(3) 0.6924(2) 0.0618(13) Uani 1 1 d . . .
H30 H 0.3370 0.9369 0.7063 0.074 Uiso 1 1 calc R . .
C31 C 0.1591(5) 0.9290(3) 0.7366(2) 0.0680(14) Uani 1 1 d . . .
H31 H 0.0763 0.9287 0.7218 0.082 Uiso 1 1 calc R . .
C32 C 0.1652(5) 0.9274(4) 0.8108(2) 0.0667(14) Uani 1 1 d . . .
C33 C 0.0985(6) 0.8585(5) 0.8518(3) 0.0920(14) Uani 1 1 d . . .
C34 C 0.0926(6) 0.8568(5) 0.9211(3) 0.0981(15) Uani 1 1 d . . .
C35 C 0.1538(7) 0.9213(5) 0.9492(3) 0.0937(14) Uani 1 1 d . . .
C36 C 0.2207(6) 0.9891(4) 0.9086(2) 0.0823(17) Uani 1 1 d . . .
C37 C 0.2269(7) 0.9929(4) 0.8389(3) 0.0985(15) Uani 1 1 d . . .
C38 C 0.1482(5) 0.9177(4) 1.0235(2) 0.0770(16) Uani 1 1 d . . .
H38 H 0.0767 0.9470 1.0453 0.092 Uiso 1 1 calc R . .
C39 C 0.2316(6) 0.8784(4) 1.0602(2) 0.0845(18) Uani 1 1 d . . .
H39 H 0.3009 0.8477 1.0377 0.101 Uiso 1 1 calc R . .
C40 C 0.2337(5) 0.8747(3) 1.1330(2) 0.0586(12) Uani 1 1 d . . .
C41 C 0.1325(4) 0.9061(4) 1.1751(2) 0.0650(14) Uani 1 1 d . . .
H41 H 0.0565 0.9308 1.1576 0.078 Uiso 1 1 calc R . .
C42 C 0.1432(4) 0.9013(3) 1.2425(2) 0.0561(12) Uani 1 1 d . . .
H42 H 0.0725 0.9229 1.2698 0.067 Uiso 1 1 calc R . .
C43 C 0.3422(5) 0.8366(3) 1.2316(2) 0.0606(13) Uani 1 1 d . . .
H43 H 0.4168 0.8116 1.2505 0.073 Uiso 1 1 calc R . .
C44 C 0.3387(5) 0.8383(4) 1.1636(2) 0.0810(18) Uani 1 1 d . . .
H44 H 0.4095 0.8141 1.1377 0.097 Uiso 1 1 calc R . .
C45 C 0.0400(6) 0.7817(4) 0.8211(3) 0.0920(14) Uani 1 1 d . . .
H45A H -0.0507 0.7961 0.8162 0.138 Uiso 1 1 calc R . .
H45B H 0.0481 0.7251 0.8501 0.138 Uiso 1 1 calc R . .
H45C H 0.0858 0.7752 0.7775 0.138 Uiso 1 1 calc R . .
C46 C 0.0155(6) 0.7827(5) 0.9648(3) 0.0981(15) Uani 1 1 d . . .
H46A H 0.0685 0.7271 0.9695 0.147 Uiso 1 1 calc R . .
H46B H -0.0616 0.7716 0.9440 0.147 Uiso 1 1 calc R . .
H46C H -0.0094 0.8022 1.0086 0.147 Uiso 1 1 calc R . .
C47 C 0.2866(6) 1.0609(4) 0.9396(2) 0.0937(14) Uani 1 1 d . . .
H47A H 0.2510 1.0619 0.9858 0.141 Uiso 1 1 calc R . .
H47B H 0.2722 1.1200 0.9148 0.141 Uiso 1 1 calc R . .
H47C H 0.3788 1.0466 0.9380 0.141 Uiso 1 1 calc R . .
C48 C 0.2969(7) 1.0693(4) 0.7962(2) 0.0985(15) Uani 1 1 d . . .
H48A H 0.3880 1.0524 0.7886 0.148 Uiso 1 1 calc R . .
H48B H 0.2873 1.1238 0.8189 0.148 Uiso 1 1 calc R . .
H48C H 0.2604 1.0810 0.7536 0.148 Uiso 1 1 calc R . .
C49 C 0.2203(4) 0.3341(2) 0.3795(2) 0.0412(10) Uani 1 1 d . . .
H49 H 0.1350 0.3209 0.4046 0.049 Uiso 1 1 calc R . .
C50 C 0.2167(5) 0.3086(3) 0.3096(2) 0.0562(13) Uani 1 1 d . . .
H50A H 0.2973 0.3265 0.2826 0.067 Uiso 1 1 calc R . .
H50B H 0.1449 0.3422 0.2890 0.067 Uiso 1 1 calc R . .
C51 C 0.2001(5) 0.2063(3) 0.3093(2) 0.0610(14) Uani 1 1 d . . .
H51A H 0.1134 0.1902 0.3298 0.073 Uiso 1 1 calc R . .
H51B H 0.2076 0.1919 0.2629 0.073 Uiso 1 1 calc R . .
C52 C 0.2998(4) 0.1501(2) 0.34669(18) 0.0367(9) Uani 1 1 d . . .
H52 H 0.3863 0.1634 0.3231 0.044 Uiso 1 1 calc R . .
C53 C 0.2968(4) 0.1767(2) 0.41715(19) 0.0413(10) Uani 1 1 d . . .
H53A H 0.2119 0.1636 0.4415 0.050 Uiso 1 1 calc R . .
H53B H 0.3626 0.1404 0.4409 0.050 Uiso 1 1 calc R . .
C54 C 0.3223(4) 0.2771(2) 0.4154(2) 0.0419(10) Uani 1 1 d . . .
H54A H 0.3211 0.2929 0.4612 0.050 Uiso 1 1 calc R . .
H54B H 0.4082 0.2900 0.3922 0.050 Uiso 1 1 calc R . .
C55 C 0.2396(4) 0.4361(2) 0.37573(19) 0.0358(9) Uani 1 1 d . . .
C56 C 0.2812(4) 0.0479(3) 0.35144(19) 0.0395(9) Uani 1 1 d . . .
C57 C 0.6250(3) 0.7414(2) 0.35660(17) 0.0260(7) Uani 1 1 d . . .
H57 H 0.6510 0.7528 0.3079 0.031 Uiso 1 1 calc R . .
C58 C 0.6953(3) 0.6541(2) 0.3818(2) 0.0339(9) Uani 1 1 d . . .
H58A H 0.6681 0.6039 0.3594 0.041 Uiso 1 1 calc R . .
H58B H 0.6717 0.6400 0.4300 0.041 Uiso 1 1 calc R . .
C59 C 0.8425(3) 0.6624(2) 0.3684(2) 0.0386(9) Uani 1 1 d . . .
H59A H 0.8851 0.6063 0.3875 0.046 Uiso 1 1 calc R . .
H59B H 0.8670 0.6696 0.3200 0.046 Uiso 1 1 calc R . .
C60 C 0.8889(3) 0.7424(2) 0.39832(18) 0.0274(8) Uani 1 1 d . . .
H60 H 0.8690 0.7302 0.4474 0.033 Uiso 1 1 calc R . .
C61 C 0.8162(3) 0.8298(2) 0.3762(2) 0.0398(10) Uani 1 1 d . . .
H61A H 0.8411 0.8475 0.3285 0.048 Uiso 1 1 calc R . .
H61B H 0.8416 0.8782 0.4009 0.048 Uiso 1 1 calc R . .
C62 C 0.6687(3) 0.8214(2) 0.3875(2) 0.0335(9) Uani 1 1 d . . .
H62A H 0.6417 0.8140 0.4357 0.040 Uiso 1 1 calc R . .
H62B H 0.6269 0.8774 0.3679 0.040 Uiso 1 1 calc R . .
C63 C 0.4778(3) 0.7316(2) 0.36479(16) 0.0238(7) Uani 1 1 d . . .
C64 C 1.0354(3) 0.7537(2) 0.38502(16) 0.0255(7) 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 O8 2.027(2) 1_455 ?
Zn1 O5 2.030(2) . ?
Zn1 N2 2.139(3) 1_556 ?
Zn1 O1 2.166(3) . ?
Zn1 N1 2.186(3) . ?
Zn1 O2 2.262(3) . ?
Zn1 C55 2.536(4) . ?
Zn2 O7 2.007(2) 1_455 ?
Zn2 O6 2.022(2) . ?
Zn2 N3 2.160(3) . ?
Zn2 O3 2.202(3) 1_565 ?
Zn2 N4 2.208(3) 1_554 ?
Zn2 O4 2.242(3) 1_565 ?
Zn2 C56 2.532(4) 1_565 ?
N1 C1 1.301(5) . ?
N1 C5 1.320(5) . ?
N2 C19 1.328(4) . ?
N2 C18 1.339(4) . ?
N2 Zn1 2.139(3) 1_554 ?
N3 C25 1.328(5) . ?
N3 C29 1.331(5) . ?
N4 C43 1.318(5) . ?
N4 C42 1.331(5) . ?
N4 Zn2 2.208(3) 1_556 ?
O1 C55 1.244(4) . ?
O2 C55 1.257(4) . ?
O3 C56 1.244(5) . ?
O3 Zn2 2.202(3) 1_545 ?
O4 C56 1.250(5) . ?
O4 Zn2 2.242(3) 1_545 ?
O5 C63 1.256(4) . ?
O6 C63 1.244(4) . ?
O7 C64 1.253(4) . ?
O7 Zn2 2.007(2) 1_655 ?
O8 C64 1.246(4) . ?
O8 Zn1 2.027(2) 1_655 ?
C1 C2 1.392(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.362(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.368(7) . ?
C3 C6 1.477(7) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.227(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.497(6) . ?
C7 H7 0.9400 . ?
C8 C13 1.391(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.404(6) . ?
C9 C21 1.535(7) . ?
C10 C11 1.401(6) . ?
C10 C22 1.509(6) . ?
C11 C12 1.407(6) . ?
C11 C14 1.490(5) . ?
C12 C13 1.386(6) . ?
C12 C23 1.509(7) . ?
C13 C24 1.522(7) . ?
C14 C15 1.305(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.471(5) . ?
C15 H15 0.9400 . ?
C16 C20 1.391(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.369(5) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.388(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.372(6) . ?
C27 C30 1.494(6) . ?
C28 C29 1.377(6) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 C31 1.265(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.504(6) . ?
C31 H31 0.9400 . ?
C32 C37 1.390(7) . ?
C32 C33 1.397(7) . ?
C33 C34 1.393(7) . ?
C33 C45 1.535(7) . ?
C34 C35 1.378(8) . ?
C34 C46 1.526(8) . ?
C35 C36 1.384(8) . ?
C35 C38 1.493(7) . ?
C36 C37 1.400(7) . ?
C36 C47 1.516(7) . ?
C37 C48 1.506(8) . ?
C38 C39 1.274(7) . ?
C38 H38 0.9400 . ?
C39 C40 1.468(6) . ?
C39 H39 0.9400 . ?
C40 C44 1.368(6) . ?
C40 C41 1.383(6) . ?
C41 C42 1.372(6) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 C44 1.377(6) . ?
C43 H43 0.9400 . ?
C44 H44 0.9400 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C50 1.511(6) . ?
C49 C54 1.515(5) . ?
C49 C55 1.525(5) . ?
C49 H49 0.9900 . ?
C50 C51 1.533(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 C52 1.507(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.519(5) . ?
C52 C56 1.525(5) . ?
C52 H52 0.9900 . ?
C53 C54 1.518(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C56 Zn2 2.532(4) 1_545 ?
C57 C62 1.510(4) . ?
C57 C58 1.517(4) . ?
C57 C63 1.532(4) . ?
C57 H57 0.9900 . ?
C58 C59 1.533(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.511(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.513(5) . ?
C60 C64 1.531(4) . ?
C60 H60 0.9900 . ?
C61 C62 1.534(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 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
O8 Zn1 O5 117.71(10) 1_455 . ?
O8 Zn1 N2 94.42(10) 1_455 1_556 ?
O5 Zn1 N2 94.59(10) . 1_556 ?
O8 Zn1 O1 92.50(10) 1_455 . ?
O5 Zn1 O1 149.07(10) . . ?
N2 Zn1 O1 89.16(11) 1_556 . ?
O8 Zn1 N1 86.77(11) 1_455 . ?
O5 Zn1 N1 88.51(11) . . ?
N2 Zn1 N1 175.69(11) 1_556 . ?
O1 Zn1 N1 86.65(12) . . ?
O8 Zn1 O2 151.02(9) 1_455 . ?
O5 Zn1 O2 90.20(9) . . ?
N2 Zn1 O2 90.65(11) 1_556 . ?
O1 Zn1 O2 59.02(9) . . ?
N1 Zn1 O2 86.33(11) . . ?
O8 Zn1 C55 121.64(11) 1_455 . ?
O5 Zn1 C55 119.80(11) . . ?
N2 Zn1 C55 90.22(12) 1_556 . ?
O1 Zn1 C55 29.35(10) . . ?
N1 Zn1 C55 85.63(12) . . ?
O2 Zn1 C55 29.68(10) . . ?
O7 Zn2 O6 117.06(10) 1_455 . ?
O7 Zn2 N3 87.64(11) 1_455 . ?
O6 Zn2 N3 89.27(11) . . ?
O7 Zn2 O3 151.20(10) 1_455 1_565 ?
O6 Zn2 O3 91.57(10) . 1_565 ?
N3 Zn2 O3 89.88(11) . 1_565 ?
O7 Zn2 N4 91.60(11) 1_455 1_554 ?
O6 Zn2 N4 95.40(11) . 1_554 ?
N3 Zn2 N4 175.08(11) . 1_554 ?
O3 Zn2 N4 88.45(11) 1_565 1_554 ?
O7 Zn2 O4 92.41(11) 1_455 1_565 ?
O6 Zn2 O4 150.41(10) . 1_565 ?
N3 Zn2 O4 89.42(11) . 1_565 ?
O3 Zn2 O4 58.87(10) 1_565 1_565 ?
N4 Zn2 O4 85.75(11) 1_554 1_565 ?
O7 Zn2 C56 121.79(13) 1_455 1_565 ?
O6 Zn2 C56 120.85(12) . 1_565 ?
N3 Zn2 C56 87.67(12) . 1_565 ?
O3 Zn2 C56 29.42(11) 1_565 1_565 ?
N4 Zn2 C56 88.61(11) 1_554 1_565 ?
O4 Zn2 C56 29.57(11) 1_565 1_565 ?
C1 N1 C5 116.0(4) . . ?
C1 N1 Zn1 121.2(3) . . ?
C5 N1 Zn1 122.6(3) . . ?
C19 N2 C18 116.2(3) . . ?
C19 N2 Zn1 121.2(2) . 1_554 ?
C18 N2 Zn1 122.4(2) . 1_554 ?
C25 N3 C29 115.8(3) . . ?
C25 N3 Zn2 122.2(3) . . ?
C29 N3 Zn2 121.9(3) . . ?
C43 N4 C42 115.5(4) . . ?
C43 N4 Zn2 125.3(3) . 1_556 ?
C42 N4 Zn2 119.0(3) . 1_556 ?
C55 O1 Zn1 92.0(2) . . ?
C55 O2 Zn1 87.3(2) . . ?
C56 O3 Zn2 90.2(2) . 1_545 ?
C56 O4 Zn2 88.2(2) . 1_545 ?
C63 O5 Zn1 128.8(2) . . ?
C63 O6 Zn2 145.4(2) . . ?
C64 O7 Zn2 129.8(2) . 1_655 ?
C64 O8 Zn1 145.8(2) . 1_655 ?
N1 C1 C2 124.2(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 115.8(4) . . ?
C2 C3 C6 123.2(5) . . ?
C4 C3 C6 121.0(5) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 128.9(5) . . ?
C7 C6 H6 115.5 . . ?
C3 C6 H6 115.5 . . ?
C6 C7 C8 128.8(5) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 H7 115.6 . . ?
C13 C8 C9 120.1(4) . . ?
C13 C8 C7 121.6(5) . . ?
C9 C8 C7 118.2(4) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 C21 121.1(4) . . ?
C10 C9 C21 118.8(5) . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 C22 120.7(4) . . ?
C9 C10 C22 120.2(4) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 C14 117.8(4) . . ?
C12 C11 C14 121.7(4) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 C23 121.3(5) . . ?
C11 C12 C23 119.2(4) . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 C24 119.4(5) . . ?
C8 C13 C24 119.9(5) . . ?
C15 C14 C11 126.2(4) . . ?
C15 C14 H14 116.9 . . ?
C11 C14 H14 116.9 . . ?
C14 C15 C16 126.7(4) . . ?
C14 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
C20 C16 C17 116.7(3) . . ?
C20 C16 C15 119.6(3) . . ?
C17 C16 C15 123.6(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N2 C18 C17 124.3(3) . . ?
N2 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N2 C19 C20 123.9(3) . . ?
N2 C19 H19 118.0 . . ?
C20 C19 H19 118.0 . . ?
C19 C20 C16 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C16 C20 H20 120.2 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.9(4) . . ?
N3 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 116.3(4) . . ?
C28 C27 C30 118.7(4) . . ?
C26 C27 C30 125.1(4) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N3 C29 C28 123.9(4) . . ?
N3 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C31 C30 C27 125.4(5) . . ?
C31 C30 H30 117.3 . . ?
C27 C30 H30 117.3 . . ?
C30 C31 C32 126.3(5) . . ?
C30 C31 H31 116.8 . . ?
C32 C31 H31 116.8 . . ?
C37 C32 C33 120.3(5) . . ?
C37 C32 C31 123.1(5) . . ?
C33 C32 C31 116.5(5) . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 C45 120.0(6) . . ?
C32 C33 C45 120.3(5) . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 C46 121.0(5) . . ?
C33 C34 C46 118.5(6) . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 C38 119.8(6) . . ?
C36 C35 C38 120.1(5) . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 C47 120.0(5) . . ?
C37 C36 C47 119.5(5) . . ?
C32 C37 C36 119.2(5) . . ?
C32 C37 C48 121.7(5) . . ?
C36 C37 C48 119.1(5) . . ?
C39 C38 C35 126.0(6) . . ?
C39 C38 H38 117.0 . . ?
C35 C38 H38 117.0 . . ?
C38 C39 C40 128.5(5) . . ?
C38 C39 H39 115.7 . . ?
C40 C39 H39 115.7 . . ?
C44 C40 C41 115.5(4) . . ?
C44 C40 C39 120.8(4) . . ?
C41 C40 C39 123.7(4) . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C42 C41 124.3(4) . . ?
N4 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
N4 C43 C44 123.7(4) . . ?
N4 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C40 C44 C43 121.0(5) . . ?
C40 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C33 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C47 H47A 109.5 . . ?
C36 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C36 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37 C48 H48A 109.5 . . ?
C37 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C37 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 110.8(3) . . ?
C50 C49 C55 109.0(3) . . ?
C54 C49 C55 113.2(3) . . ?
C50 C49 H49 107.9 . . ?
C54 C49 H49 107.9 . . ?
C55 C49 H49 107.9 . . ?
C49 C50 C51 112.0(4) . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 112.0(3) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 110.0(3) . . ?
C51 C52 C56 113.6(3) . . ?
C53 C52 C56 108.4(3) . . ?
C51 C52 H52 108.2 . . ?
C53 C52 H52 108.2 . . ?
C56 C52 H52 108.2 . . ?
C54 C53 C52 110.7(3) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C49 C54 C53 110.1(3) . . ?
C49 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
O1 C55 O2 121.6(3) . . ?
O1 C55 C49 118.5(3) . . ?
O2 C55 C49 119.9(3) . . ?
O1 C55 Zn1 58.60(18) . . ?
O2 C55 Zn1 63.00(18) . . ?
C49 C55 Zn1 176.1(3) . . ?
O3 C56 O4 122.3(4) . . ?
O3 C56 C52 118.7(4) . . ?
O4 C56 C52 118.9(4) . . ?
O3 C56 Zn2 60.4(2) . 1_545 ?
O4 C56 Zn2 62.2(2) . 1_545 ?
C52 C56 Zn2 170.7(3) . 1_545 ?
C62 C57 C58 111.0(3) . . ?
C62 C57 C63 113.6(3) . . ?
C58 C57 C63 111.8(3) . . ?
C62 C57 H57 106.7 . . ?
C58 C57 H57 106.7 . . ?
C63 C57 H57 106.7 . . ?
C57 C58 C59 111.3(3) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 111.7(3) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 C61 111.7(3) . . ?
C59 C60 C64 113.1(3) . . ?
C61 C60 C64 111.0(3) . . ?
C59 C60 H60 106.8 . . ?
C61 C60 H60 106.8 . . ?
C64 C60 H60 106.8 . . ?
C60 C61 C62 112.9(3) . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C57 C62 C61 111.5(3) . . ?
C57 C62 H62A 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C57 C62 H62B 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
O6 C63 O5 125.5(3) . . ?
O6 C63 C57 118.4(3) . . ?
O5 C63 C57 116.1(3) . . ?
O8 C64 O7 125.3(3) . . ?
O8 C64 C60 118.5(3) . . ?
O7 C64 C60 116.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 1016855'
#######################################################################
#
#                 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_3

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 N O4 Zn, 0.25(C2 H3 N)'
_chemical_formula_sum            'C26.50 H20.75 N1.25 O4 Zn'
_chemical_formula_weight         486.08

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   15.281(3)
_cell_length_b                   21.460(4)
_cell_length_c                   15.867(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.63(3)
_cell_angle_gamma                90.00
_cell_volume                     5186.3(18)
_cell_formula_units_Z            8
_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          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            17296
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4566
_reflns_number_gt                3655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    Diamond
_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)+(0.0878P)²+2.2935P] 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         4566
_refine_ls_number_parameters     295
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_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 0.93239(3) 0.49519(2) 0.56078(3) 0.02305(19) Uani 1 1 d . . .
N1 N 0.8346(3) 0.4814(3) 0.6392(2) 0.0492(9) Uani 1 1 d . . .
O1 O 0.8925(2) 0.57676(15) 0.5028(2) 0.0423(8) Uani 1 1 d . . .
O2 O 0.9963(2) 0.58345(17) 0.4116(2) 0.0517(10) Uani 1 1 d . . .
O3 O 0.6240(2) 0.94953(17) 0.04128(19) 0.0443(8) Uani 1 1 d . . .
O4 O 0.5223(2) 0.95540(17) 0.1338(2) 0.0433(8) Uani 1 1 d . . .
C1 C 0.7537(3) 0.4998(3) 0.6128(3) 0.0492(9) Uani 1 1 d . . .
H1 H 0.7429 0.5145 0.5572 0.059 Uiso 1 1 calc R . .
C2 C 0.6851(4) 0.4981(4) 0.6646(4) 0.092(2) Uani 1 1 d . . .
H2 H 0.6285 0.5108 0.6437 0.111 Uiso 1 1 calc R . .
C3 C 0.7001(4) 0.4774(5) 0.7483(4) 0.092(2) Uani 1 1 d . . .
C4 C 0.7846(3) 0.4638(3) 0.7751(3) 0.0455(13) Uani 1 1 d . . .
H4 H 0.7993 0.4531 0.8319 0.055 Uiso 1 1 calc R . .
C5 C 0.8484(3) 0.4658(3) 0.7192(3) 0.0410(12) Uani 1 1 d . . .
H5 H 0.9060 0.4553 0.7395 0.049 Uiso 1 1 calc R . .
C6 C 0.6286(4) 0.4816(5) 0.8051(4) 0.104(3) Uani 1 1 d . . .
H6 H 0.5711 0.4797 0.7793 0.124 Uiso 1 1 calc R . .
C7 C 0.6359(3) 0.4876(3) 0.8852(3) 0.0565(16) Uani 1 1 d . . .
H7 H 0.6935 0.4880 0.9109 0.068 Uiso 1 1 calc R . .
C8 C 0.5644(3) 0.4941(3) 0.9434(3) 0.0509(15) Uani 1 1 d . . .
C9 C 0.5203(4) 0.5505(4) 0.9491(4) 0.0646(18) Uani 1 1 d . . .
C10 C 0.5449(4) 0.4438(4) 0.9936(4) 0.0658(18) Uani 1 1 d . . .
C11 C 0.5405(6) 0.6062(4) 0.8953(6) 0.108(3) Uani 1 1 d . . .
H11A H 0.5914 0.5972 0.8646 0.162 Uiso 1 1 calc R . .
H11B H 0.5526 0.6421 0.9314 0.162 Uiso 1 1 calc R . .
H11C H 0.4904 0.6150 0.8556 0.162 Uiso 1 1 calc R . .
C12 C 0.5934(6) 0.3824(4) 0.9889(6) 0.116(4) Uani 1 1 d . . .
H12A H 0.6237 0.3811 0.9376 0.175 Uiso 1 1 calc R . .
H12B H 0.5518 0.3482 0.9887 0.175 Uiso 1 1 calc R . .
H12C H 0.6358 0.3784 1.0376 0.175 Uiso 1 1 calc R . .
C13 C 0.8859(3) 0.6603(2) 0.4053(3) 0.0367(10) Uani 1 1 d . . .
C14 C 0.8055(3) 0.6794(2) 0.4271(3) 0.0403(11) Uani 1 1 d . . .
H14 H 0.7796 0.6591 0.4712 0.048 Uiso 1 1 calc R . .
C15 C 0.7618(3) 0.7281(2) 0.3852(3) 0.0442(12) Uani 1 1 d . . .
H15 H 0.7060 0.7397 0.4007 0.053 Uiso 1 1 calc R . .
C16 C 0.7984(3) 0.7603(3) 0.3206(3) 0.0445(12) Uani 1 1 d . . .
C17 C 0.8839(4) 0.7439(3) 0.3045(4) 0.0682(19) Uani 1 1 d . . .
H17 H 0.9129 0.7671 0.2649 0.082 Uiso 1 1 calc R . .
C18 C 0.9263(4) 0.6948(3) 0.3450(4) 0.0626(17) Uani 1 1 d . . .
H18 H 0.9834 0.6843 0.3320 0.075 Uiso 1 1 calc R . .
C19 C 0.7478(3) 0.8080(3) 0.2699(3) 0.0452(12) Uani 1 1 d . . .
C20 C 0.6780(3) 0.8410(3) 0.2999(3) 0.0449(12) Uani 1 1 d . . .
H20 H 0.6649 0.8352 0.3562 0.054 Uiso 1 1 calc R . .
C21 C 0.6280(3) 0.8816(2) 0.2495(3) 0.0396(11) Uani 1 1 d . . .
H21 H 0.5801 0.9020 0.2711 0.047 Uiso 1 1 calc R . .
C22 C 0.6477(3) 0.8927(2) 0.1670(3) 0.0391(11) Uani 1 1 d . . .
C23 C 0.7190(4) 0.8622(3) 0.1372(3) 0.0619(17) Uani 1 1 d . . .
H23 H 0.7340 0.8698 0.0818 0.074 Uiso 1 1 calc R . .
C24 C 0.7677(4) 0.8212(3) 0.1875(4) 0.0636(18) Uani 1 1 d . . .
H24 H 0.8160 0.8013 0.1659 0.076 Uiso 1 1 calc R . .
C25 C 0.9284(3) 0.6026(2) 0.4434(3) 0.0344(10) Uani 1 1 d . . .
C26 C 0.5938(3) 0.9357(2) 0.1096(3) 0.0331(10) Uani 1 1 d . . .
C27 C 0.3133(19) 0.2927(18) 0.952(3) 0.164(13) Uani 0.25 1 d PD . .
H27A H 0.3357 0.2786 0.8998 0.247 Uiso 0.25 1 calc PR . .
H27B H 0.3338 0.2651 0.9977 0.247 Uiso 0.25 1 calc PR . .
H27C H 0.3340 0.3347 0.9645 0.247 Uiso 0.25 1 calc PR . .
C28 C 0.2147(19) 0.2924(19) 0.942(3) 0.164(13) Uani 0.25 1 d PD . .
N2 N 0.145(2) 0.3055(16) 0.932(2) 0.164(13) Uani 0.25 1 d PD . .


_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 O4 2.025(3) 8_566 ?
Zn1 O3 2.025(3) 4_645 ?
Zn1 O2 2.037(3) 5_766 ?
Zn1 N1 2.042(4) . ?
Zn1 O1 2.047(3) . ?
Zn1 Zn1 2.9455(12) 5_766 ?
N1 C5 1.313(6) . ?
N1 C1 1.332(6) . ?
O1 C25 1.258(5) . ?
O2 C25 1.258(5) . ?
O2 Zn1 2.037(3) 5_766 ?
O3 C26 1.248(5) . ?
O3 Zn1 2.025(3) 4_655 ?
O4 C26 1.260(5) . ?
O4 Zn1 2.025(3) 8_465 ?
C1 C2 1.385(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.401(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.358(8) . ?
C3 C6 1.474(8) . ?
C4 C5 1.371(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.273(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.494(7) . ?
C7 H7 0.9400 . ?
C8 C10 1.388(9) . ?
C8 C9 1.390(9) . ?
C9 C10 1.408(7) 5_667 ?
C9 C11 1.515(10) . ?
C10 C9 1.408(7) 5_667 ?
C10 C12 1.518(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.365(6) . ?
C13 C18 1.393(7) . ?
C13 C25 1.502(6) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.396(7) . ?
C16 C19 1.481(7) . ?
C17 C18 1.370(8) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C24 1.395(7) . ?
C19 C20 1.395(7) . ?
C20 C21 1.373(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.388(7) . ?
C22 C26 1.496(6) . ?
C23 C24 1.367(7) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
N2 C28 1.098(10) . ?
C27 C28 1.502(10) . ?
C27 H27A 0.97000 . ?
C27 H27B 0.97000 . ?
C27 H27C 0.97000 . ?

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
O4 Zn1 O3 159.52(13) 8_566 4_645 ?
O4 Zn1 O2 89.09(16) 8_566 5_766 ?
O3 Zn1 O2 87.54(16) 4_645 5_766 ?
O4 Zn1 N1 102.90(15) 8_566 . ?
O3 Zn1 N1 97.57(16) 4_645 . ?
O2 Zn1 N1 98.86(17) 5_766 . ?
O4 Zn1 O1 88.47(15) 8_566 . ?
O3 Zn1 O1 87.83(14) 4_645 . ?
O2 Zn1 O1 159.97(13) 5_766 . ?
N1 Zn1 O1 101.06(16) . . ?
O4 Zn1 Zn1 81.88(9) 8_566 5_766 ?
O3 Zn1 Zn1 77.65(9) 4_645 5_766 ?
O2 Zn1 Zn1 78.89(10) 5_766 5_766 ?
N1 Zn1 Zn1 174.75(15) . 5_766 ?
O1 Zn1 Zn1 81.08(9) . 5_766 ?
C5 N1 C1 116.8(4) . . ?
C5 N1 Zn1 123.9(3) . . ?
C1 N1 Zn1 118.2(3) . . ?
C25 O1 Zn1 125.6(3) . . ?
C25 O2 Zn1 129.0(3) . 5_766 ?
C26 O3 Zn1 130.2(3) . 4_655 ?
C26 O4 Zn1 124.4(3) . 8_465 ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 123.7(5) . . ?
C2 C3 C6 119.1(6) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 124.5(4) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C7 C6 C3 127.4(6) . . ?
C7 C6 H6 116.3 . . ?
C3 C6 H6 116.3 . . ?
C6 C7 C8 128.2(5) . . ?
C6 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
C10 C8 C9 120.8(5) . . ?
C10 C8 C7 118.9(5) . . ?
C9 C8 C7 120.2(5) . . ?
C8 C9 C10 119.3(6) . 5_667 ?
C8 C9 C11 121.9(5) . . ?
C10 C9 C11 118.8(6) 5_667 . ?
C8 C10 C9 119.9(6) . 5_667 ?
C8 C10 C12 121.3(5) . . ?
C9 C10 C12 118.8(6) 5_667 . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.2(4) . . ?
C14 C13 C25 120.9(4) . . ?
C18 C13 C25 120.9(4) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 116.6(4) . . ?
C15 C16 C19 121.4(4) . . ?
C17 C16 C19 122.0(4) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 116.6(4) . . ?
C24 C19 C16 120.4(4) . . ?
C20 C19 C16 123.0(4) . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 C26 119.5(4) . . ?
C21 C22 C26 122.0(4) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.9(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
O1 C25 O2 125.4(4) . . ?
O1 C25 C13 117.7(4) . . ?
O2 C25 C13 116.9(4) . . ?
O3 C26 O4 125.3(4) . . ?
O3 C26 C22 116.8(4) . . ?
O4 C26 C22 118.0(4) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27C 109.0 . . ?
H27A C27 H27C 109.0 . . ?
H27B C27 H27C 110.0 . . ?
N2 C28 C27 165(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 1016856'
#######################################################################
#
#                 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_4

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 N O5 Zn'
_chemical_formula_sum            'C26 H20 N O5 Zn'
_chemical_formula_weight         491.82

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           tetragonal
_symmetry_space_group_name_H-M   'I 41 2 2'
_symmetry_space_group_name_Hall  'I 4bw 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.260(3)
_cell_length_b                   16.260(3)
_cell_length_c                   16.549(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4375.4(18)
_cell_formula_units_Z            8
_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          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            5713
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1898
_reflns_number_gt                1679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    Diamond
_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)+(0.0742P)²+1.6355P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         1898
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.06380(3) 0.43620(3) 0.2500 0.0448(2) Uani 1 2 d S . .
N1 N 0.1525(2) 0.3475(2) 0.2500 0.0461(10) Uani 1 2 d S . .
O1 O 0.1109(2) 0.5101(2) 0.16642(18) 0.0565(10) Uani 1 1 d . . .
O2 O 0.0145(2) 0.6075(2) 0.16011(18) 0.0563(10) Uani 1 1 d . . .
O3 O 0.2500 0.7178(3) -0.1250 0.092(2) Uani 1 2 d S . .
C1 C 0.1239(3) 0.6103(3) 0.0653(2) 0.0522(11) Uani 1 1 d . . .
C2 C 0.1945(4) 0.5707(4) 0.0345(3) 0.0739(16) Uani 1 1 d . . .
H2 H 0.2136 0.5220 0.0588 0.089 Uiso 1 1 calc R . .
C3 C 0.2358(5) 0.6033(4) -0.0314(4) 0.092(2) Uani 1 1 d . . .
H3 H 0.2818 0.5762 -0.0534 0.110 Uiso 1 1 calc R . .
C4 C 0.2080(4) 0.6767(3) -0.0642(3) 0.077(2) Uani 1 1 d . . .
C5 C 0.1412(4) 0.7172(3) -0.0333(3) 0.0658(16) Uani 1 1 d . . .
H5 H 0.1236 0.7672 -0.0559 0.079 Uiso 1 1 calc R . .
C6 C 0.0994(3) 0.6828(3) 0.0328(3) 0.0571(12) Uani 1 1 d . . .
H6 H 0.0538 0.7104 0.0549 0.069 Uiso 1 1 calc R . .
C7 C 0.0796(3) 0.5729(3) 0.1368(2) 0.0494(10) Uani 1 1 d . . .
C8 C 0.2289(4) 0.3640(4) 0.2676(5) 0.084(2) Uani 1 1 d . . .
H8 H 0.2423 0.4188 0.2797 0.101 Uiso 1 1 calc R . .
C9 C 0.2923(4) 0.3061(6) 0.2700(6) 0.124(4) Uani 1 1 d . . .
H9 H 0.3459 0.3216 0.2848 0.149 Uiso 1 1 calc R . .
C10 C 0.2746(4) 0.2254(4) 0.2500 0.124(5) Uani 1 2 d S . .
C11 C 0.3551(5) 0.1772(6) 0.2619(10) 0.066(4) Uani 0.50 1 d P . .
H11 H 0.4019 0.2043 0.2819 0.079 Uiso 0.50 1 calc PR . .
C12 C 0.3584(6) 0.1099(6) 0.2469(12) 0.064(3) Uani 0.50 1 d P . .
H12 H 0.3098 0.0826 0.2318 0.077 Uiso 0.50 1 calc PR . .
C13 C 0.4403(3) 0.0597(3) 0.2500 0.0699(18) Uani 1 2 d S . .
C14 C 0.4699(4) 0.0302(5) 0.3239(3) 0.0738(15) Uani 1 1 d . . .
C15 C 0.4382(5) 0.0647(7) 0.4041(4) 0.143(4) Uani 1 1 d . . .
H15A H 0.3961 0.1056 0.3936 0.215 Uiso 1 1 calc R . .
H15B H 0.4833 0.0898 0.4334 0.215 Uiso 1 1 calc R . .
H15C H 0.4150 0.0204 0.4361 0.215 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
Zn1 O1 1.986(3) 16 ?
Zn1 O1 1.986(3) . ?
Zn1 N1 2.041(5) . ?
Zn1 O2 2.083(3) 11_454 ?
Zn1 O2 2.083(3) 6_455 ?
Zn1 Zn1 2.9340(15) 11_454 ?
N1 C8 1.304(7) . ?
N1 C8 1.304(7) 16 ?
O1 C7 1.241(7) . ?
O2 C7 1.259(6) . ?
O2 Zn1 2.084(3) 11_454 ?
O3 C4 1.387(5) 7_554 ?
O3 C4 1.387(5) . ?
C1 C6 1.355(7) . ?
C1 C2 1.413(8) . ?
C1 C7 1.512(5) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.370(8) . ?
C5 C6 1.404(6) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C8 C9 1.396(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.383(10) . ?
C9 H9 0.9400 . ?
C10 C9 1.383(10) 16 ?
C10 C11 1.538(11) . ?
C10 C11 1.538(11) 16 ?
C11 C12 1.124(12) . ?
C11 H11 0.9400 . ?
C12 C13 1.562(13) . ?
C12 H12 0.9400 . ?
C13 C14 1.400(6) . ?
C13 C14 1.400(6) 16 ?
C13 C12 1.562(13) 16 ?
C14 C14 1.387(11) 11_544 ?
C14 C15 1.529(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?

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
O1 Zn1 O1 162.2(2) 16 . ?
O1 Zn1 N1 98.92(12) 16 . ?
O1 Zn1 N1 98.92(12) . . ?
O1 Zn1 O2 89.76(13) 16 11_454 ?
O1 Zn1 O2 86.84(13) . 11_454 ?
N1 Zn1 O2 101.02(11) . 11_454 ?
O1 Zn1 O2 86.84(13) 16 6_455 ?
O1 Zn1 O2 89.76(13) . 6_455 ?
N1 Zn1 O2 101.02(11) . 6_455 ?
O2 Zn1 O2 158.0(2) 11_454 6_455 ?
O1 Zn1 Zn1 81.08(12) 16 11_454 ?
O1 Zn1 Zn1 81.08(12) . 11_454 ?
N1 Zn1 Zn1 179.998(1) . 11_454 ?
O2 Zn1 Zn1 78.98(11) 11_454 11_454 ?
O2 Zn1 Zn1 78.98(11) 6_455 11_454 ?
C8 N1 C8 116.2(7) . 16 ?
C8 N1 Zn1 121.9(3) . . ?
C8 N1 Zn1 121.9(3) 16 . ?
C7 O1 Zn1 127.9(3) . . ?
C7 O2 Zn1 125.4(3) . 11_454 ?
C4 O3 C4 122.4(5) 7_554 . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 C7 121.4(5) . . ?
C2 C1 C7 119.1(5) . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 O3 115.4(5) . . ?
C3 C4 O3 122.5(5) . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.0(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 126.3(3) . . ?
O1 C7 C1 116.4(5) . . ?
O2 C7 C1 117.3(5) . . ?
N1 C8 C9 124.8(7) . . ?
N1 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C9 116.8(9) . 16 ?
C9 C10 C11 106.0(5) . . ?
C9 C10 C11 137.1(6) 16 . ?
C9 C10 C11 137.1(6) . 16 ?
C9 C10 C11 106.0(5) 16 16 ?
C12 C11 C10 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 122.8(8) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C14 121.9(7) . 16 ?
C14 C13 C12 120.0(8) . . ?
C14 C13 C12 116.3(8) 16 . ?
C14 C13 C12 116.3(8) . 16 ?
C14 C13 C12 120.0(8) 16 16 ?
C14 C14 C13 119.0(3) 11_544 . ?
C14 C14 C15 119.8(3) 11_544 . ?
C13 C14 C15 121.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1016857'
#######################################################################
#
#                 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_5

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 N2 O5 Zn, 0.5(C6 H12)'
_chemical_formula_sum            'C42 H38 N2 O5 Zn'
_chemical_formula_weight         716.13

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   'P 2/c '
_symmetry_space_group_name_Hall  '-P 2yc '

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

_cell_length_a                   15.063(3)
_cell_length_b                   6.1809(12)
_cell_length_c                   23.546(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.92(2)
_cell_angle_gamma                90.00
_cell_volume                     1937.0(9)
_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          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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            37703
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3435
_reflns_number_gt                2971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    Diamond
_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)+(0.1215P)²+5.3580P] 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         3435
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.0000 1.11422(11) 0.2500 0.0304(3) Uani 1 2 d S . .
N1 N 0.0914(3) 0.9094(6) 0.3215(2) 0.0333(9) Uani 1 1 d . . .
O1 O -0.0929(2) 1.3118(5) 0.25967(16) 0.0340(7) Uani 1 1 d . . .
O2 O -0.1323(2) 1.0330(6) 0.3031(2) 0.0481(9) Uani 1 1 d . . .
O3 O -0.5000 1.8819(6) 0.2500 0.0355(11) Uani 1 2 d S . .
C1 C 0.0551(3) 0.7276(8) 0.3344(3) 0.0415(12) Uani 1 1 d . . .
H1 H -0.0149 0.7096 0.3157 0.050 Uiso 1 1 calc R . .
C2 C 0.1160(3) 0.5669(8) 0.3737(2) 0.0368(11) Uani 1 1 d . . .
H2 H 0.0872 0.4422 0.3812 0.044 Uiso 1 1 calc R . .
C3 C 0.2200(3) 0.5880(7) 0.4025(2) 0.0289(9) Uani 1 1 d . . .
C4 C 0.2567(3) 0.7825(7) 0.3918(2) 0.0284(9) Uani 1 1 d . . .
H4 H 0.3262 0.8093 0.4123 0.034 Uiso 1 1 calc R . .
C5 C 0.1917(3) 0.9342(7) 0.3514(2) 0.0289(9) Uani 1 1 d . . .
H5 H 0.2185 1.0624 0.3442 0.035 Uiso 1 1 calc R . .
C6 C 0.2837(3) 0.4069(7) 0.4381(2) 0.0285(9) Uani 1 1 d . . .
H6 H 0.2561 0.3014 0.4540 0.034 Uiso 1 1 calc R . .
C7 C 0.3787(3) 0.3808(7) 0.4495(2) 0.0280(9) Uani 1 1 d . . .
H7 H 0.4083 0.4972 0.4388 0.034 Uiso 1 1 calc R . .
C8 C 0.4782(4) 0.2057(9) 0.3832(2) 0.0446(12) Uani 1 1 d . . .
H8A H 0.5316 0.3102 0.3936 0.067 Uiso 1 1 calc R . .
H8B H 0.4137 0.2786 0.3622 0.067 Uiso 1 1 calc R . .
H8C H 0.4814 0.0963 0.3547 0.067 Uiso 1 1 calc R . .
C9 C 0.4901(3) 0.1004(7) 0.4438(2) 0.0280(9) Uani 1 1 d . . .
C10 C 0.4419(3) 0.1874(7) 0.47728(18) 0.0235(8) Uani 1 1 d . . .
C11 C 0.4526(3) 0.0894(7) 0.5341(2) 0.0284(9) Uani 1 1 d . . .
C12 C 0.4056(4) 0.1864(9) 0.5723(2) 0.0465(13) Uani 1 1 d . . .
H12A H 0.3468 0.1030 0.5653 0.070 Uiso 1 1 calc R . .
H12B H 0.3859 0.3346 0.5586 0.070 Uiso 1 1 calc R . .
H12C H 0.4538 0.1843 0.6177 0.070 Uiso 1 1 calc R . .
C13 C -0.2351(3) 1.3445(7) 0.2766(2) 0.0254(9) Uani 1 1 d . . .
C14 C -0.2557(3) 1.5516(7) 0.2503(2) 0.0268(9) Uani 1 1 d . . .
H14 H -0.2115 1.6176 0.2376 0.032 Uiso 1 1 calc R . .
C15 C -0.3413(3) 1.6615(7) 0.2426(2) 0.0257(9) Uani 1 1 d . . .
H15 H -0.3539 1.8025 0.2257 0.031 Uiso 1 1 calc R . .
C16 C -0.4083(3) 1.5640(6) 0.25986(18) 0.0223(8) Uani 1 1 d . . .
C17 C -0.3859(3) 1.3585(7) 0.2876(2) 0.0278(9) Uani 1 1 d . . .
H17 H -0.4295 1.2925 0.3007 0.033 Uiso 1 1 calc R . .
C18 C -0.3002(3) 1.2516(7) 0.2960(2) 0.0294(9) Uani 1 1 d . . .
H18 H -0.2858 1.1139 0.3152 0.035 Uiso 1 1 calc R . .
C19 C -0.1468(3) 1.2183(7) 0.2817(2) 0.0310(10) Uani 1 1 d . . .
C20 C -0.5000 1.6834(9) 0.2500 0.0239(12) Uani 1 2 d S . .
C21 C 0.098(2) 0.420(4) 0.5459(13) 0.141(9) Uiso 0.50 1 d P . .
H21A H 0.1208 0.4271 0.5922 0.169 Uiso 0.50 1 calc PR . .
H21B H 0.1493 0.3366 0.5407 0.169 Uiso 0.50 1 calc PR . .
C22 C 0.106(2) 0.640(5) 0.5264(14) 0.150(10) Uiso 0.50 1 d P . .
H22A H 0.1455 0.6405 0.5032 0.181 Uiso 0.50 1 calc PR . .
H22B H 0.1403 0.7316 0.5646 0.181 Uiso 0.50 1 calc PR . .
C23 C 0.0007(19) 0.732(4) 0.4830(12) 0.128(7) Uiso 0.50 1 d P . .
H23A H 0.0034 0.8003 0.4463 0.154 Uiso 0.50 1 calc PR . .
H23B H -0.0107 0.8478 0.5072 0.154 Uiso 0.50 1 calc PR . .


_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 O1 1.950(3) . ?
Zn1 O1 1.950(3) 2 ?
Zn1 N1 2.040(4) . ?
Zn1 N1 2.040(4) 2 ?
N1 C5 1.344(5) . ?
N1 C1 1.345(6) . ?
O1 C19 1.287(5) . ?
O2 C19 1.230(6) . ?
O3 C20 1.227(7) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.392(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.395(6) . ?
C3 C6 1.457(6) . ?
C4 C5 1.368(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.337(6) . ?
C6 H6 0.9400 . ?
C7 C10 1.476(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.500(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C11 1.404(6) 3_656 ?
C9 C10 1.406(6) . ?
C10 C11 1.408(6) . ?
C11 C9 1.404(6) 3_656 ?
C11 C12 1.505(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C18 1.386(6) . ?
C13 C14 1.392(6) . ?
C13 C19 1.497(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.396(6) . ?
C16 C20 1.486(5) . ?
C17 C18 1.379(6) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C20 C16 1.486(5) 2_455 ?
C21 C22 1.46(3) . ?
C21 C23 1.61(3) 3_566 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.53(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C21 1.61(3) 3_566 ?
C23 H23A 0.9800 . ?
C23 H23B 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
O1 Zn1 O1 102.44(18) . 2 ?
O1 Zn1 N1 122.43(15) . . ?
O1 Zn1 N1 103.96(14) 2 . ?
O1 Zn1 N1 103.96(14) . 2 ?
O1 Zn1 N1 122.43(15) 2 2 ?
N1 Zn1 N1 103.3(2) . 2 ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Zn1 121.3(3) . . ?
C1 N1 Zn1 121.1(3) . . ?
C19 O1 Zn1 112.9(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C6 119.8(4) . . ?
C4 C3 C6 123.8(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 124.3(4) . . ?
C7 C6 H6 117.9 . . ?
C3 C6 H6 117.9 . . ?
C6 C7 C10 126.5(4) . . ?
C6 C7 H7 116.8 . . ?
C10 C7 H7 116.8 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 120.1(4) 3_656 . ?
C11 C9 C8 119.6(4) 3_656 . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 C7 117.2(4) . . ?
C11 C10 C7 122.2(4) . . ?
C9 C11 C10 119.2(4) 3_656 . ?
C9 C11 C12 119.4(4) 3_656 . ?
C10 C11 C12 121.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.9(4) . . ?
C18 C13 C19 119.8(4) . . ?
C14 C13 C19 121.3(4) . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 C20 119.2(4) . . ?
C17 C16 C20 121.9(4) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O2 C19 O1 124.0(4) . . ?
O2 C19 C13 119.9(4) . . ?
O1 C19 C13 116.0(4) . . ?
O3 C20 C16 119.8(2) . 2_455 ?
O3 C20 C16 119.8(2) . . ?
C16 C20 C16 120.4(5) 2_455 . ?
C22 C21 C23 127(2) . 3_566 ?
C22 C21 H21A 105.6 . . ?
C23 C21 H21A 105.6 3_566 . ?
C22 C21 H21B 105.6 . . ?
C23 C21 H21B 105.6 3_566 . ?
H21A C21 H21B 106.1 . . ?
C21 C22 C23 110(2) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C21 122(2) . 3_566 ?
C22 C23 H23A 106.9 . . ?
C21 C23 H23A 106.9 3_566 . ?
C22 C23 H23B 106.9 . . ?
C21 C23 H23B 106.9 3_566 . ?
H23A C23 H23B 106.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.114

#===END
_database_code_depnum_ccdc_archive 'CCDC 1016858'
