# 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         ?
_chemical_formula_sum            'C42 H40 Cu2 N10 O4 Zn'
_chemical_formula_weight         941.29

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'
Cu Cu 0.3201 1.2651 '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                   22.463(4)
_cell_length_b                   10.3101(19)
_cell_length_c                   17.114(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.427(2)
_cell_angle_gamma                90.00
_cell_volume                     3963.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13547
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13547
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.11
_reflns_number_total             3517
_reflns_number_gt                2648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0342P)²+3.1888P] 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         3517
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Cu1 Cu 0.055628(15) 0.04216(3) 0.68419(2) 0.03894(13) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.31135(5) 0.7500 0.04523(16) Uani 1 2 d S . .
O31 O 0.06612(9) 0.22951(18) 0.69473(12) 0.0454(5) Uani 1 1 d . . .
O11 O -0.02630(9) 0.0801(2) 0.67749(12) 0.0472(6) Uani 1 1 d . . .
N19 N 0.04051(11) -0.1293(2) 0.63824(15) 0.0421(6) Uani 1 1 d . . .
C29 C 0.10831(15) 0.4035(3) 0.62380(19) 0.0493(8) Uani 1 1 d . . .
H29 H 0.0721 0.4471 0.6243 0.059 Uiso 1 1 calc R . .
N1 N 0.04578(14) 0.4281(3) 0.8219(2) 0.0635(8) Uani 1 1 d . . .
C30 C 0.11380(13) 0.2858(3) 0.66241(17) 0.0397(7) Uani 1 1 d . . .
C18 C -0.00013(14) -0.1544(3) 0.58664(18) 0.0422(8) Uani 1 1 d . . .
N23 N 0.13935(10) 0.0155(2) 0.71331(14) 0.0410(6) Uani 1 1 d . . .
C17 C -0.04931(13) -0.0638(3) 0.57045(17) 0.0396(7) Uani 1 1 d . . .
C14 C -0.14896(14) 0.0955(3) 0.54140(19) 0.0504(8) Uani 1 1 d . . .
H14 H -0.1817 0.1485 0.5317 0.060 Uiso 1 1 calc R . .
C13 C -0.11001(13) 0.1234(3) 0.60085(19) 0.0453(8) Uani 1 1 d . . .
H13 H -0.1170 0.1960 0.6317 0.054 Uiso 1 1 calc R . .
C24 C 0.18000(13) 0.1036(3) 0.71044(18) 0.0424(7) Uani 1 1 d . . .
C25 C 0.16972(13) 0.2246(3) 0.66652(17) 0.0413(7) Uani 1 1 d . . .
C12 C -0.06017(13) 0.0470(3) 0.61698(17) 0.0387(7) Uani 1 1 d . . .
C22 C 0.15394(13) -0.1080(3) 0.7534(2) 0.0495(8) Uani 1 1 d . . .
H22A H 0.1608 -0.0911 0.8085 0.059 Uiso 1 1 calc R . .
H22B H 0.1904 -0.1429 0.7319 0.059 Uiso 1 1 calc R . .
C20 C 0.08453(15) -0.2293(3) 0.6617(2) 0.0561(9) Uani 1 1 d . . .
H20A H 0.1184 -0.2261 0.6270 0.067 Uiso 1 1 calc R . .
H20B H 0.0667 -0.3147 0.6574 0.067 Uiso 1 1 calc R . .
C26 C 0.21695(15) 0.2813(3) 0.6251(2) 0.0572(9) Uani 1 1 d . . .
H26 H 0.2540 0.2412 0.6257 0.069 Uiso 1 1 calc R . .
C16 C -0.09106(14) -0.0900(3) 0.51075(18) 0.0518(9) Uani 1 1 d . . .
H16 H -0.0858 -0.1634 0.4799 0.062 Uiso 1 1 calc R . .
C19 C 0.00032(17) -0.2801(3) 0.5409(2) 0.0673(11) Uani 1 1 d . . .
H19A H 0.0389 -0.3195 0.5450 0.101 Uiso 1 1 calc R . .
H19B H -0.0086 -0.2625 0.4870 0.101 Uiso 1 1 calc R . .
H19C H -0.0291 -0.3380 0.5616 0.101 Uiso 1 1 calc R . .
C23 C 0.23818(14) 0.0901(4) 0.7535(2) 0.0628(10) Uani 1 1 d . . .
H23A H 0.2308 0.0822 0.8085 0.094 Uiso 1 1 calc R . .
H23B H 0.2623 0.1654 0.7441 0.094 Uiso 1 1 calc R . .
H23C H 0.2586 0.0142 0.7354 0.094 Uiso 1 1 calc R . .
C27 C 0.20953(18) 0.3937(4) 0.5840(2) 0.0661(11) Uani 1 1 d . . .
H27 H 0.2410 0.4277 0.5555 0.079 Uiso 1 1 calc R . .
C21 C 0.10505(14) -0.2068(3) 0.7446(2) 0.0529(9) Uani 1 1 d . . .
H21A H 0.0712 -0.1788 0.7752 0.064 Uiso 1 1 calc R . .
H21B H 0.1188 -0.2885 0.7661 0.064 Uiso 1 1 calc R . .
C28 C 0.15589(18) 0.4565(3) 0.5847(2) 0.0619(10) Uani 1 1 d . . .
H28 H 0.1515 0.5351 0.5587 0.074 Uiso 1 1 calc R . .
N3 N 0.13664(19) 0.5094(4) 0.8790(3) 0.1060(14) Uani 1 1 d . . .
C15 C -0.13884(15) -0.0121(4) 0.4964(2) 0.0587(10) Uani 1 1 d . . .
H15 H -0.1649 -0.0321 0.4556 0.070 Uiso 1 1 calc R . .
C2 C 0.08944(18) 0.4598(3) 0.8486(2) 0.0575(9) Uani 1 1 d . . .
N5 N 0.22877(18) 0.3927(4) 0.9047(2) 0.1019(14) Uani 1 1 d . . .
C4 C 0.1848(2) 0.4412(5) 0.8926(3) 0.0774(13) 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
Cu1 O11 1.884(2) . ?
Cu1 O31 1.954(2) . ?
Cu1 N23 1.961(2) . ?
Cu1 N19 1.964(2) . ?
Zn1 O31 1.9580(19) . ?
Zn1 O31 1.9580(19) 2_556 ?
Zn1 N1 2.001(3) . ?
Zn1 N1 2.001(3) 2_556 ?
O31 C30 1.341(3) . ?
O11 C12 1.325(3) . ?
N19 C18 1.291(4) . ?
N19 C20 1.482(4) . ?
C29 C28 1.378(4) . ?
C29 C30 1.387(4) . ?
N1 C2 1.127(4) . ?
C30 C25 1.407(4) . ?
C18 C17 1.472(4) . ?
C18 C19 1.514(4) . ?
N23 C24 1.289(4) . ?
N23 C22 1.481(4) . ?
C17 C16 1.408(4) . ?
C17 C12 1.415(4) . ?
C14 C13 1.368(4) . ?
C14 C15 1.370(5) . ?
C13 C12 1.394(4) . ?
C24 C25 1.474(4) . ?
C24 C23 1.502(4) . ?
C25 C26 1.407(4) . ?
C22 C21 1.505(4) . ?
C20 C21 1.505(5) . ?
C26 C27 1.365(5) . ?
C16 C15 1.362(5) . ?
C27 C28 1.368(5) . ?
N3 C2 1.284(5) . ?
N3 C4 1.310(6) . ?
N5 C4 1.125(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
O11 Cu1 O31 85.26(9) . . ?
O11 Cu1 N23 168.20(10) . . ?
O31 Cu1 N23 90.02(9) . . ?
O11 Cu1 N19 89.81(9) . . ?
O31 Cu1 N19 161.33(10) . . ?
N23 Cu1 N19 97.94(10) . . ?
O31 Zn1 O31 128.94(11) . 2_556 ?
O31 Zn1 N1 99.69(10) . . ?
O31 Zn1 N1 110.50(11) 2_556 . ?
O31 Zn1 N1 110.50(11) . 2_556 ?
O31 Zn1 N1 99.69(10) 2_556 2_556 ?
N1 Zn1 N1 106.03(18) . 2_556 ?
C30 O31 Cu1 119.06(17) . . ?
C30 O31 Zn1 128.60(18) . . ?
Cu1 O31 Zn1 112.28(9) . . ?
C12 O11 Cu1 123.29(18) . . ?
C18 N19 C20 120.9(3) . . ?
C18 N19 Cu1 125.0(2) . . ?
C20 N19 Cu1 113.9(2) . . ?
C28 C29 C30 120.8(3) . . ?
C2 N1 Zn1 149.9(3) . . ?
O31 C30 C29 120.4(3) . . ?
O31 C30 C25 120.1(3) . . ?
C29 C30 C25 119.5(3) . . ?
N19 C18 C17 121.8(3) . . ?
N19 C18 C19 121.2(3) . . ?
C17 C18 C19 117.0(3) . . ?
C24 N23 C22 118.0(3) . . ?
C24 N23 Cu1 124.7(2) . . ?
C22 N23 Cu1 116.53(19) . . ?
C16 C17 C12 116.5(3) . . ?
C16 C17 C18 120.6(3) . . ?
C12 C17 C18 122.6(3) . . ?
C13 C14 C15 118.7(3) . . ?
C14 C13 C12 122.5(3) . . ?
N23 C24 C25 120.5(3) . . ?
N23 C24 C23 122.0(3) . . ?
C25 C24 C23 117.4(3) . . ?
C30 C25 C26 117.7(3) . . ?
C30 C25 C24 122.8(3) . . ?
C26 C25 C24 119.5(3) . . ?
O11 C12 C13 117.7(3) . . ?
O11 C12 C17 123.2(3) . . ?
C13 C12 C17 119.1(3) . . ?
N23 C22 C21 112.1(3) . . ?
N19 C20 C21 110.3(3) . . ?
C27 C26 C25 121.5(3) . . ?
C15 C16 C17 122.5(3) . . ?
C26 C27 C28 120.1(3) . . ?
C22 C21 C20 114.6(3) . . ?
C27 C28 C29 120.2(3) . . ?
C2 N3 C4 122.5(4) . . ?
C16 C15 C14 120.6(3) . . ?
N1 C2 N3 173.3(4) . . ?
N5 C4 N3 173.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 958360'
#######################################################################
#
#                 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_2A

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Cu2 N10 O4 Zn'
_chemical_formula_weight         885.19

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'
Cu Cu 0.3201 1.2651 '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 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   16.3579(15)
_cell_length_b                   10.7877(10)
_cell_length_c                   21.928(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1320(10)
_cell_angle_gamma                90.00
_cell_volume                     3697.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25201
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_T_max  0.8095
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25201
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6536
_reflns_number_gt                4334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0269P)²+1.2059P] 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         6536
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.74092(3) 0.13723(4) 0.752100(19) 0.03591(13) Uani 1 1 d . . .
Cu2 Cu 0.81951(3) -0.11601(4) 0.81144(2) 0.03789(13) Uani 1 1 d . . .
Cu1 Cu 0.63054(3) -0.04519(4) 0.65574(2) 0.04373(14) Uani 1 1 d . . .
O31 O 0.64179(15) 0.0012(2) 0.74351(11) 0.0428(6) Uani 1 1 d . . .
O41 O 0.80187(15) -0.0382(2) 0.72881(11) 0.0415(6) Uani 1 1 d . . .
O61 O 0.80240(15) 0.0525(2) 0.83696(11) 0.0367(6) Uani 1 1 d . . .
O11 O 0.66662(15) 0.1272(2) 0.65636(11) 0.0416(6) Uani 1 1 d . . .
N49 N 0.8198(2) -0.2809(3) 0.77264(16) 0.0466(8) Uani 1 1 d . . .
N1 N 0.6794(2) 0.2799(3) 0.78369(15) 0.0484(9) Uani 1 1 d . . .
N6 N 0.8370(2) 0.2486(3) 0.74281(16) 0.0515(9) Uani 1 1 d . . .
N53 N 0.8166(2) -0.1770(3) 0.89604(16) 0.0443(8) Uani 1 1 d . . .
N23 N 0.6074(2) -0.2194(3) 0.67377(17) 0.0524(9) Uani 1 1 d . . .
C55 C 0.8647(2) 0.0206(4) 0.94811(17) 0.0429(10) Uani 1 1 d . . .
C17 C 0.6673(2) 0.1457(4) 0.54845(19) 0.0518(11) Uani 1 1 d . . .
C59 C 0.8584(2) 0.2250(3) 0.90333(18) 0.0453(10) Uani 1 1 d . . .
H59 H 0.8432 0.2785 0.8686 0.054 Uiso 1 1 calc R . .
C30 C 0.6066(2) -0.0531(3) 0.78350(17) 0.0380(9) Uani 1 1 d . . .
C42 C 0.8423(2) -0.0741(3) 0.68743(17) 0.0374(9) Uani 1 1 d . . .
C60 C 0.8412(2) 0.0983(3) 0.89437(17) 0.0378(9) Uani 1 1 d . . .
C29 C 0.6044(2) 0.0073(4) 0.83944(18) 0.0480(10) Uani 1 1 d . . .
H29 H 0.6293 0.0852 0.8489 0.058 Uiso 1 1 calc R . .
C43 C 0.8596(2) 0.0102(4) 0.64436(18) 0.0480(10) Uani 1 1 d . . .
H43 H 0.8434 0.0927 0.6452 0.058 Uiso 1 1 calc R . .
C47 C 0.8667(2) -0.1985(4) 0.68446(18) 0.0462(10) Uani 1 1 d . . .
C12 C 0.6733(2) 0.1977(4) 0.60812(19) 0.0438(10) Uani 1 1 d . . .
C7 C 0.8776(3) 0.3208(4) 0.7269(2) 0.0469(10) Uani 1 1 d . . .
N19 N 0.6413(2) -0.0726(3) 0.56943(16) 0.0560(10) Uani 1 1 d . . .
C58 C 0.8979(3) 0.2710(4) 0.96331(19) 0.0555(11) Uani 1 1 d . . .
H58 H 0.9076 0.3558 0.9683 0.067 Uiso 1 1 calc R . .
C57 C 0.9231(3) 0.1959(4) 1.0158(2) 0.0635(13) Uani 1 1 d . . .
H57 H 0.9516 0.2283 1.0557 0.076 Uiso 1 1 calc R . .
C26 C 0.5315(3) -0.2240(4) 0.8144(2) 0.0616(13) Uani 1 1 d . . .
H26 H 0.5067 -0.3022 0.8059 0.074 Uiso 1 1 calc R . .
C25 C 0.5709(2) -0.1724(4) 0.77188(19) 0.0438(10) Uani 1 1 d . . .
C24 C 0.5781(3) -0.2491(4) 0.7196(2) 0.0545(12) Uani 1 1 d . . .
H24 H 0.5591 -0.3303 0.7194 0.065 Uiso 1 1 calc R . .
C28 C 0.5661(3) -0.0471(4) 0.8807(2) 0.0598(12) Uani 1 1 d . . .
H28 H 0.5656 -0.0054 0.9177 0.072 Uiso 1 1 calc R . .
C54 C 0.8433(3) -0.1082(4) 0.9453(2) 0.0537(11) Uani 1 1 d . . .
H54 H 0.8497 -0.1468 0.9843 0.064 Uiso 1 1 calc R . .
C48 C 0.8475(3) -0.2934(4) 0.7241(2) 0.0544(11) Uani 1 1 d . . .
H48 H 0.8564 -0.3745 0.7131 0.065 Uiso 1 1 calc R . .
C52 C 0.7913(3) -0.3045(4) 0.9051(2) 0.0628(13) Uani 1 1 d . . .
H52A H 0.7296 -0.3119 0.8883 0.075 Uiso 1 1 calc R . .
H52B H 0.8073 -0.3229 0.9504 0.075 Uiso 1 1 calc R . .
C13 C 0.6881(3) 0.3245(4) 0.6168(2) 0.0531(11) Uani 1 1 d . . .
H13 H 0.6900 0.3609 0.6556 0.064 Uiso 1 1 calc R . .
C18 C 0.6539(3) 0.0152(5) 0.5342(2) 0.0646(13) Uani 1 1 d . . .
H18 H 0.6546 -0.0082 0.4935 0.078 Uiso 1 1 calc R . .
C14 C 0.6997(3) 0.3962(4) 0.5682(2) 0.0667(13) Uani 1 1 d . . .
H14 H 0.7102 0.4805 0.5749 0.080 Uiso 1 1 calc R . .
C51 C 0.8330(3) -0.3974(4) 0.8722(2) 0.0652(13) Uani 1 1 d . . .
H51A H 0.8939 -0.3809 0.8841 0.078 Uiso 1 1 calc R . .
H51B H 0.8252 -0.4798 0.8873 0.078 Uiso 1 1 calc R . .
C16 C 0.6796(3) 0.2221(5) 0.5001(2) 0.0700(14) Uani 1 1 d . . .
H16 H 0.6763 0.1876 0.4606 0.084 Uiso 1 1 calc R . .
C44 C 0.8997(3) -0.0271(4) 0.6012(2) 0.0657(13) Uani 1 1 d . . .
H44 H 0.9106 0.0306 0.5730 0.079 Uiso 1 1 calc R . .
C56 C 0.9055(3) 0.0715(4) 1.00797(19) 0.0584(12) Uani 1 1 d . . .
H56 H 0.9211 0.0197 1.0434 0.070 Uiso 1 1 calc R . .
C50 C 0.7983(3) -0.3953(3) 0.8011(2) 0.0621(13) Uani 1 1 d . . .
H50A H 0.8209 -0.4657 0.7838 0.075 Uiso 1 1 calc R . .
H50B H 0.7366 -0.4039 0.7891 0.075 Uiso 1 1 calc R . .
C45 C 0.9247(3) -0.1485(5) 0.5983(2) 0.0763(15) Uani 1 1 d . . .
H45 H 0.9524 -0.1724 0.5688 0.092 Uiso 1 1 calc R . .
C46 C 0.9080(3) -0.2330(4) 0.6394(2) 0.0665(13) Uani 1 1 d . . .
H46 H 0.9243 -0.3152 0.6375 0.080 Uiso 1 1 calc R . .
C27 C 0.5283(3) -0.1627(5) 0.8682(2) 0.0673(14) Uani 1 1 d . . .
H27 H 0.5014 -0.1980 0.8958 0.081 Uiso 1 1 calc R . .
C21 C 0.5804(3) -0.2851(4) 0.5632(2) 0.0844(16) Uani 1 1 d . . .
H21A H 0.5248 -0.2466 0.5564 0.101 Uiso 1 1 calc R . .
H21B H 0.5722 -0.3593 0.5371 0.101 Uiso 1 1 calc R . .
C22 C 0.6137(3) -0.3215(4) 0.6309(2) 0.0743(15) Uani 1 1 d . . .
H22A H 0.5815 -0.3921 0.6388 0.089 Uiso 1 1 calc R . .
H22B H 0.6730 -0.3464 0.6400 0.089 Uiso 1 1 calc R . .
C15 C 0.6961(3) 0.3455(5) 0.5097(2) 0.0765(16) Uani 1 1 d . . .
H15 H 0.7048 0.3947 0.4773 0.092 Uiso 1 1 calc R . .
C20 C 0.6359(4) -0.1989(5) 0.5412(2) 0.0913(18) Uani 1 1 d . . .
H20A H 0.6145 -0.1919 0.4951 0.110 Uiso 1 1 calc R . .
H20B H 0.6930 -0.2337 0.5516 0.110 Uiso 1 1 calc R . .
C9 C 0.9798(3) 0.4016(3) 0.6856(2) 0.0461(10) Uani 1 1 d . . .
C2 C 0.6534(3) 0.3619(4) 0.8049(2) 0.0492(11) Uani 1 1 d . . .
N3 N 0.6302(3) 0.4623(3) 0.8268(2) 0.0917(15) Uani 1 1 d . . .
N8 N 0.9172(3) 0.4136(3) 0.7108(2) 0.0853(14) Uani 1 1 d . . .
C4 C 0.5717(3) 0.4692(3) 0.8554(2) 0.0469(11) Uani 1 1 d . . .
N10 N 1.0341(2) 0.4038(3) 0.66374(16) 0.0542(9) Uani 1 1 d . . .
N5 N 0.5219(2) 0.4869(3) 0.88108(16) 0.0577(10) 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 N6 2.036(3) . ?
Zn1 O61 2.051(2) . ?
Zn1 N1 2.067(3) . ?
Zn1 O11 2.096(2) . ?
Zn1 O31 2.154(2) . ?
Zn1 O41 2.266(2) . ?
Zn1 Cu1 3.0579(6) . ?
Cu2 O41 1.940(2) . ?
Cu2 O61 1.946(2) . ?
Cu2 N49 1.972(3) . ?
Cu2 N53 1.982(3) . ?
Cu2 N10 2.303(4) 2_746 ?
Cu1 O31 1.944(2) . ?
Cu1 O11 1.949(2) . ?
Cu1 N19 1.974(3) . ?
Cu1 N23 1.979(3) . ?
Cu1 N5 2.409(4) 2_646 ?
O31 C30 1.320(4) . ?
O41 C42 1.329(4) . ?
O61 C60 1.327(4) . ?
O11 C12 1.334(4) . ?
N49 C48 1.281(5) . ?
N49 C50 1.471(4) . ?
N1 C2 1.138(5) . ?
N6 C7 1.142(5) . ?
N53 C54 1.276(5) . ?
N53 C52 1.467(4) . ?
N23 C24 1.275(5) . ?
N23 C22 1.472(5) . ?
C55 C56 1.398(5) . ?
C55 C60 1.404(5) . ?
C55 C54 1.430(5) . ?
C17 C12 1.400(5) . ?
C17 C16 1.403(5) . ?
C17 C18 1.445(6) . ?
C59 C58 1.375(5) . ?
C59 C60 1.398(5) . ?
C30 C29 1.398(5) . ?
C30 C25 1.406(5) . ?
C42 C43 1.398(5) . ?
C42 C47 1.406(5) . ?
C29 C28 1.374(5) . ?
C43 C44 1.363(5) . ?
C47 C46 1.401(5) . ?
C47 C48 1.436(5) . ?
C12 C13 1.392(5) . ?
C7 N8 1.297(5) . ?
N19 C18 1.277(5) . ?
N19 C20 1.488(5) . ?
C58 C57 1.368(5) . ?
C57 C56 1.372(5) . ?
C26 C27 1.366(6) . ?
C26 C25 1.397(5) . ?
C25 C24 1.446(5) . ?
C28 C27 1.383(6) . ?
C52 C51 1.510(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.380(6) . ?
C51 C50 1.494(6) . ?
C16 C15 1.363(6) . ?
C44 C45 1.378(6) . ?
C45 C46 1.366(6) . ?
C21 C22 1.476(6) . ?
C21 C20 1.477(6) . ?
C9 N10 1.128(5) . ?
C9 N8 1.304(5) . ?
C2 N3 1.287(5) . ?
N3 C4 1.291(5) . ?
C4 N5 1.135(5) . ?
N10 Cu2 2.303(4) 2_756 ?
N5 Cu1 2.409(4) 2_656 ?

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
N6 Zn1 O61 99.63(12) . . ?
N6 Zn1 N1 93.47(13) . . ?
O61 Zn1 N1 100.65(11) . . ?
N6 Zn1 O11 99.64(12) . . ?
O61 Zn1 O11 150.49(9) . . ?
N1 Zn1 O11 100.27(11) . . ?
N6 Zn1 O31 167.70(11) . . ?
O61 Zn1 O31 86.05(9) . . ?
N1 Zn1 O31 96.20(11) . . ?
O11 Zn1 O31 71.18(9) . . ?
N6 Zn1 O41 93.83(11) . . ?
O61 Zn1 O41 72.64(9) . . ?
N1 Zn1 O41 170.84(11) . . ?
O11 Zn1 O41 83.96(9) . . ?
O31 Zn1 O41 77.36(9) . . ?
N6 Zn1 Cu1 128.82(9) . . ?
O61 Zn1 Cu1 111.84(7) . . ?
N1 Zn1 Cu1 117.64(9) . . ?
O11 Zn1 Cu1 39.13(7) . . ?
O31 Zn1 Cu1 39.19(6) . . ?
O41 Zn1 Cu1 61.07(6) . . ?
O41 Cu2 O61 82.53(9) . . ?
O41 Cu2 N49 90.34(12) . . ?
O61 Cu2 N49 170.11(12) . . ?
O41 Cu2 N53 168.46(11) . . ?
O61 Cu2 N53 89.74(11) . . ?
N49 Cu2 N53 96.22(13) . . ?
O41 Cu2 N10 92.22(11) . 2_746 ?
O61 Cu2 N10 94.17(11) . 2_746 ?
N49 Cu2 N10 92.95(12) . 2_746 ?
N53 Cu2 N10 96.89(12) . 2_746 ?
O31 Cu1 O11 78.89(10) . . ?
O31 Cu1 N19 168.09(12) . . ?
O11 Cu1 N19 92.14(13) . . ?
O31 Cu1 N23 90.84(13) . . ?
O11 Cu1 N23 168.28(12) . . ?
N19 Cu1 N23 97.21(15) . . ?
O31 Cu1 N5 94.68(11) . 2_646 ?
O11 Cu1 N5 98.43(11) . 2_646 ?
N19 Cu1 N5 94.37(13) . 2_646 ?
N23 Cu1 N5 87.91(12) . 2_646 ?
O31 Cu1 Zn1 44.42(7) . . ?
O11 Cu1 Zn1 42.73(7) . . ?
N19 Cu1 Zn1 123.89(10) . . ?
N23 Cu1 Zn1 125.56(10) . . ?
N5 Cu1 Zn1 118.77(8) 2_646 . ?
C30 O31 Cu1 127.7(2) . . ?
C30 O31 Zn1 135.2(2) . . ?
Cu1 O31 Zn1 96.39(10) . . ?
C42 O41 Cu2 123.0(2) . . ?
C42 O41 Zn1 137.6(2) . . ?
Cu2 O41 Zn1 96.04(10) . . ?
C60 O61 Cu2 123.5(2) . . ?
C60 O61 Zn1 131.6(2) . . ?
Cu2 O61 Zn1 103.24(10) . . ?
C12 O11 Cu1 129.4(2) . . ?
C12 O11 Zn1 127.3(2) . . ?
Cu1 O11 Zn1 98.14(10) . . ?
C48 N49 C50 116.8(3) . . ?
C48 N49 Cu2 120.0(3) . . ?
C50 N49 Cu2 122.8(3) . . ?
C2 N1 Zn1 173.1(3) . . ?
C7 N6 Zn1 165.5(4) . . ?
C54 N53 C52 118.1(3) . . ?
C54 N53 Cu2 120.1(3) . . ?
C52 N53 Cu2 121.6(3) . . ?
C24 N23 C22 115.4(4) . . ?
C24 N23 Cu1 122.3(3) . . ?
C22 N23 Cu1 122.0(3) . . ?
C56 C55 C60 119.4(4) . . ?
C56 C55 C54 117.8(4) . . ?
C60 C55 C54 122.7(4) . . ?
C12 C17 C16 119.0(4) . . ?
C12 C17 C18 123.9(4) . . ?
C16 C17 C18 117.0(4) . . ?
C58 C59 C60 120.3(4) . . ?
O31 C30 C29 120.3(3) . . ?
O31 C30 C25 121.7(3) . . ?
C29 C30 C25 118.0(3) . . ?
O41 C42 C43 120.8(3) . . ?
O41 C42 C47 121.0(3) . . ?
C43 C42 C47 118.2(3) . . ?
O61 C60 C59 121.2(3) . . ?
O61 C60 C55 120.7(3) . . ?
C59 C60 C55 118.1(3) . . ?
C28 C29 C30 120.9(4) . . ?
C44 C43 C42 120.8(4) . . ?
C46 C47 C42 119.2(4) . . ?
C46 C47 C48 118.2(4) . . ?
C42 C47 C48 122.5(4) . . ?
O11 C12 C13 120.3(4) . . ?
O11 C12 C17 120.8(4) . . ?
C13 C12 C17 118.9(4) . . ?
N6 C7 N8 172.5(4) . . ?
C18 N19 C20 115.3(4) . . ?
C18 N19 Cu1 123.0(3) . . ?
C20 N19 Cu1 121.7(3) . . ?
C57 C58 C59 122.1(4) . . ?
C58 C57 C56 118.3(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C25 C30 119.5(4) . . ?
C26 C25 C24 117.6(4) . . ?
C30 C25 C24 122.7(4) . . ?
N23 C24 C25 128.2(4) . . ?
C29 C28 C27 121.2(4) . . ?
N53 C54 C55 128.4(4) . . ?
N49 C48 C47 128.4(4) . . ?
N53 C52 C51 111.9(3) . . ?
C14 C13 C12 120.3(4) . . ?
N19 C18 C17 129.3(4) . . ?
C13 C14 C15 121.4(5) . . ?
C50 C51 C52 113.8(4) . . ?
C15 C16 C17 121.5(5) . . ?
C43 C44 C45 121.5(4) . . ?
C57 C56 C55 121.7(4) . . ?
N49 C50 C51 113.0(3) . . ?
C46 C45 C44 119.0(4) . . ?
C45 C46 C47 121.3(4) . . ?
C26 C27 C28 118.7(4) . . ?
C22 C21 C20 114.6(4) . . ?
N23 C22 C21 111.6(4) . . ?
C16 C15 C14 118.9(4) . . ?
C21 C20 N19 114.0(4) . . ?
N10 C9 N8 173.1(4) . . ?
N1 C2 N3 173.4(4) . . ?
C2 N3 C4 124.9(4) . . ?
C7 N8 C9 123.8(4) . . ?
N5 C4 N3 173.6(4) . . ?
C9 N10 Cu2 142.4(3) . 2_756 ?
C4 N5 Cu1 129.3(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 958361'
#######################################################################
#
#                 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_2B

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Cu2 N10 O4 Zn'
_chemical_formula_weight         885.19

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'
Cu Cu 0.3201 1.2651 '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           Trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'

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

_cell_length_a                   11.440(2)
_cell_length_b                   11.440(2)
_cell_length_c                   24.485(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2775.2(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12726
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.2

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1350
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12726
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.24
_reflns_number_total             3295
_reflns_number_gt                2811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0467P)²+2.1902P] 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(10)
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     261
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.963
_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
Cu1 Cu 0.26209(7) 0.31600(5) 0.92273(2) 0.0621(2) Uani 1 1 d . . .
Zn1 Zn 0.49904(6) 0.49904(6) 1.0000 0.04051(18) Uani 1 2 d S B .
N1 N 0.5593(4) 0.6867(4) 1.03326(16) 0.0616(11) Uani 1 1 d . . .
N3 N 0.6848(7) 0.9133(5) 1.0691(2) 0.110(2) Uani 1 1 d . . .
N5 N 0.6842(6) 1.0017(5) 1.1584(2) 0.0972(19) Uani 1 1 d . . .
C2 C 0.6139(5) 0.7894(5) 1.05307(19) 0.0605(13) Uani 1 1 d . B .
C4 C 0.6755(5) 0.9519(5) 1.1179(2) 0.0614(13) Uani 1 1 d . B .
O11 O 0.4020(4) 0.2985(3) 0.95878(12) 0.0617(9) Uani 1 1 d . B .
C12 C 0.4187(7) 0.1935(5) 0.96022(18) 0.0677(16) Uani 1 1 d U . .
C13 C 0.5396(7) 0.2050(6) 0.9796(2) 0.0744(16) Uani 1 1 d U B .
H13 H 0.6098 0.2891 0.9901 0.089 Uiso 1 1 calc R . .
C14 C 0.5560(9) 0.0939(8) 0.9832(3) 0.101(2) Uani 1 1 d U . .
H14 H 0.6365 0.1039 0.9968 0.121 Uiso 1 1 calc R B .
C15 C 0.4531(12) -0.0342(8) 0.9669(3) 0.126(3) Uani 1 1 d U B .
H15 H 0.4641 -0.1092 0.9700 0.152 Uiso 1 1 calc R . .
C16 C 0.3404(13) -0.0461(8) 0.9469(3) 0.131(4) Uani 1 1 d U . .
H16 H 0.2738 -0.1301 0.9345 0.158 Uiso 1 1 calc R B .
C17 C 0.3172(8) 0.0636(6) 0.9437(2) 0.090(2) Uani 1 1 d U B .
C18 C 0.1846(10) 0.0354(6) 0.9290(3) 0.144(4) Uani 1 1 d D . .
H18 H 0.1263 -0.0528 0.9179 0.173 Uiso 1 1 calc R A 1
N19A N 0.1289(7) 0.1202(6) 0.9287(3) 0.091(3) Uani 0.747(12) 1 d PD B 1
C20A C -0.0197(8) 0.0672(9) 0.9251(5) 0.107(5) Uani 0.747(12) 1 d PD B 1
H20A H -0.0634 -0.0272 0.9146 0.128 Uiso 0.747(12) 1 calc PR B 1
H20B H -0.0524 0.0715 0.9612 0.128 Uiso 0.747(12) 1 calc PR B 1
C21A C -0.0609(12) 0.1376(9) 0.8868(6) 0.142(6) Uani 0.747(12) 1 d PD B 1
H21A H -0.1584 0.0876 0.8832 0.170 Uiso 0.747(12) 1 calc PR B 1
H21B H -0.0224 0.1402 0.8513 0.170 Uiso 0.747(12) 1 calc PR B 1
C22A C -0.0185(7) 0.2749(7) 0.9041(3) 0.106(3) Uani 0.747(12) 1 d PD B 1
H22A H -0.0449 0.2734 0.9419 0.127 Uiso 0.747(12) 1 calc PR B 1
H22B H -0.0651 0.3096 0.8822 0.127 Uiso 0.747(12) 1 calc PR B 1
N19B N 0.181(2) 0.1342(17) 0.9009(8) 0.075(5) Uiso 0.253(12) 1 d PD B 2
C20B C 0.042(2) 0.060(2) 0.8832(10) 0.075(5) Uiso 0.253(12) 1 d PD B 2
H20C H 0.0015 -0.0343 0.8940 0.090 Uiso 0.253(12) 1 calc PR B 2
H20D H 0.0366 0.0636 0.8438 0.090 Uiso 0.253(12) 1 calc PR B 2
C21B C -0.038(3) 0.126(2) 0.9111(12) 0.075(5) Uiso 0.253(12) 1 d PD B 2
H21C H -0.0289 0.1162 0.9500 0.090 Uiso 0.253(12) 1 calc PR B 2
H21D H -0.1317 0.0644 0.9025 0.090 Uiso 0.253(12) 1 calc PR B 2
C22B C -0.0185(7) 0.2749(7) 0.9041(3) 0.106(3) Uani 0.253(12) 1 d PD B 2
H22C H -0.0650 0.2794 0.8718 0.127 Uiso 0.253(12) 1 calc PR B 2
H22D H -0.0538 0.2984 0.9357 0.127 Uiso 0.253(12) 1 calc PR B 2
N23 N 0.1277(4) 0.3661(5) 0.89911(16) 0.0672(12) Uani 1 1 d . B .
C24 C 0.1644(6) 0.4793(6) 0.8755(2) 0.0654(15) Uani 1 1 d . . .
H24 H 0.0959 0.4899 0.8602 0.078 Uiso 1 1 calc R B .
C25 C 0.2972(5) 0.5902(5) 0.87010(17) 0.0527(11) Uani 1 1 d . B .
C26 C 0.3167(7) 0.6987(6) 0.8361(2) 0.0704(16) Uani 1 1 d . . .
H26 H 0.2440 0.6913 0.8162 0.084 Uiso 1 1 calc R B .
C27 C 0.4374(7) 0.8121(6) 0.8318(2) 0.0780(17) Uani 1 1 d . B .
H27 H 0.4492 0.8809 0.8083 0.094 Uiso 1 1 calc R . .
C28 C 0.5421(6) 0.8241(5) 0.8626(2) 0.0707(15) Uani 1 1 d . . .
H28 H 0.6246 0.9039 0.8606 0.085 Uiso 1 1 calc R B .
C29 C 0.5304(5) 0.7219(4) 0.89671(19) 0.0536(12) Uani 1 1 d . B .
H29 H 0.6041 0.7328 0.9169 0.064 Uiso 1 1 calc R . .
C30 C 0.4070(5) 0.6032(4) 0.90026(15) 0.0428(10) Uani 1 1 d . . .
O31 O 0.3946(3) 0.5034(3) 0.93269(11) 0.0472(7) Uani 1 1 d . B .


_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
Cu1 N19B 1.882(19) . ?
Cu1 O11 1.924(3) . ?
Cu1 O31 1.925(3) . ?
Cu1 N19A 1.987(6) . ?
Cu1 N23 1.977(5) . ?
Cu1 N5 2.474(6) 3_564 ?
Cu1 Zn1 3.1042(8) . ?
Zn1 O31 2.051(3) 6_557 ?
Zn1 O31 2.051(3) . ?
Zn1 N1 2.066(4) . ?
Zn1 N1 2.066(4) 6_557 ?
Zn1 O11 2.229(3) . ?
Zn1 O11 2.229(3) 6_557 ?
Zn1 Cu1 3.1042(8) 6_557 ?
N1 C2 1.128(6) . ?
N3 C2 1.293(7) . ?
N3 C4 1.295(7) . ?
N5 C4 1.123(6) . ?
N5 Cu1 2.474(6) 2_665 ?
O11 C12 1.308(6) . ?
C12 C13 1.405(9) . ?
C12 C17 1.413(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.403(12) . ?
C15 C16 1.321(13) . ?
C16 C17 1.408(11) . ?
C17 C18 1.430(12) . ?
C18 N19B 1.342(14) . ?
C18 N19A 1.402(10) . ?
N19A C20A 1.494(9) . ?
C20A C21A 1.459(11) . ?
C21A C22A 1.456(10) . ?
C22A N23 1.469(8) . ?
N19B C20B 1.448(14) . ?
C20B C21B 1.593(19) . ?
C21B C22B 1.619(18) . ?
C22B N23 1.469(8) . ?
N23 C24 1.282(7) . ?
C24 C25 1.417(8) . ?
C25 C30 1.399(7) . ?
C25 C26 1.416(7) . ?
C26 C27 1.346(8) . ?
C27 C28 1.363(8) . ?
C28 C29 1.388(6) . ?
C29 C30 1.389(7) . ?
C30 O31 1.339(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
N19B Cu1 O11 89.6(5) . . ?
N19B Cu1 O31 161.0(7) . . ?
O11 Cu1 O31 79.92(13) . . ?
N19B Cu1 N19A 25.6(6) . . ?
O11 Cu1 N19A 93.3(2) . . ?
O31 Cu1 N19A 168.4(2) . . ?
N19B Cu1 N23 102.2(5) . . ?
O11 Cu1 N23 166.51(16) . . ?
O31 Cu1 N23 90.42(17) . . ?
N19A Cu1 N23 94.5(2) . . ?
N19B Cu1 N5 73.1(6) . 3_564 ?
O11 Cu1 N5 102.50(16) . 3_564 ?
O31 Cu1 N5 93.68(17) . 3_564 ?
N19A Cu1 N5 97.0(3) . 3_564 ?
N23 Cu1 N5 87.38(17) . 3_564 ?
N19B Cu1 Zn1 134.5(5) . . ?
O11 Cu1 Zn1 45.51(9) . . ?
O31 Cu1 Zn1 40.15(8) . . ?
N19A Cu1 Zn1 129.39(18) . . ?
N23 Cu1 Zn1 121.74(14) . . ?
N5 Cu1 Zn1 116.87(14) 3_564 . ?
O31 Zn1 O31 147.60(18) 6_557 . ?
O31 Zn1 N1 101.30(14) 6_557 . ?
O31 Zn1 N1 100.78(15) . . ?
O31 Zn1 N1 100.78(15) 6_557 6_557 ?
O31 Zn1 N1 101.30(14) . 6_557 ?
N1 Zn1 N1 93.3(2) . 6_557 ?
O31 Zn1 O11 84.78(12) 6_557 . ?
O31 Zn1 O11 70.42(11) . . ?
N1 Zn1 O11 169.70(16) . . ?
N1 Zn1 O11 93.71(15) 6_557 . ?
O31 Zn1 O11 70.42(11) 6_557 6_557 ?
O31 Zn1 O11 84.78(12) . 6_557 ?
N1 Zn1 O11 93.71(15) . 6_557 ?
N1 Zn1 O11 169.70(16) 6_557 6_557 ?
O11 Zn1 O11 80.4(2) . 6_557 ?
O31 Zn1 Cu1 111.37(9) 6_557 . ?
O31 Zn1 Cu1 37.24(8) . . ?
N1 Zn1 Cu1 131.79(12) . . ?
N1 Zn1 Cu1 113.34(12) 6_557 . ?
O11 Zn1 Cu1 38.00(9) . . ?
O11 Zn1 Cu1 66.79(9) 6_557 . ?
O31 Zn1 Cu1 37.24(8) 6_557 6_557 ?
O31 Zn1 Cu1 111.37(9) . 6_557 ?
N1 Zn1 Cu1 113.34(12) . 6_557 ?
N1 Zn1 Cu1 131.79(12) 6_557 6_557 ?
O11 Zn1 Cu1 66.79(9) . 6_557 ?
O11 Zn1 Cu1 38.01(9) 6_557 6_557 ?
Cu1 Zn1 Cu1 78.59(3) . 6_557 ?
C2 N1 Zn1 167.2(5) . . ?
C2 N3 C4 122.8(5) . . ?
C4 N5 Cu1 137.3(5) . 2_665 ?
N1 C2 N3 171.9(6) . . ?
N5 C4 N3 170.1(6) . . ?
C12 O11 Cu1 128.2(4) . . ?
C12 O11 Zn1 135.0(3) . . ?
Cu1 O11 Zn1 96.49(14) . . ?
O11 C12 C13 120.8(5) . . ?
O11 C12 C17 122.6(7) . . ?
C13 C12 C17 116.6(6) . . ?
C14 C13 C12 121.2(7) . . ?
C13 C14 C15 121.0(8) . . ?
C16 C15 C14 118.6(7) . . ?
C15 C16 C17 122.6(8) . . ?
C16 C17 C12 119.9(8) . . ?
C16 C17 C18 117.7(7) . . ?
C12 C17 C18 122.0(6) . . ?
N19B C18 N19A 36.7(9) . . ?
N19B C18 C17 114.6(11) . . ?
N19A C18 C17 130.1(6) . . ?
C18 N19A C20A 122.5(7) . . ?
C18 N19A Cu1 115.0(6) . . ?
C20A N19A Cu1 121.9(6) . . ?
C21A C20A N19A 115.4(8) . . ?
C20A C21A C22A 112.6(10) . . ?
C21A C22A N23 112.9(8) . . ?
C18 N19B C20B 98.4(15) . . ?
C18 N19B Cu1 125.4(13) . . ?
C20B N19B Cu1 121.7(14) . . ?
N19B C20B C21B 108(2) . . ?
C20B C21B C22B 130(2) . . ?
N23 C22B C21B 105.2(12) . . ?
C24 N23 C22B 115.9(5) . . ?
C24 N23 C22A 115.9(5) . . ?
C22B N23 C22A 0.0(6) . . ?
C24 N23 Cu1 121.0(4) . . ?
C22B N23 Cu1 123.0(4) . . ?
C22A N23 Cu1 123.0(4) . . ?
N23 C24 C25 127.6(5) . . ?
C30 C25 C24 123.3(4) . . ?
C30 C25 C26 118.5(5) . . ?
C24 C25 C26 117.9(5) . . ?
C27 C26 C25 121.8(5) . . ?
C26 C27 C28 118.8(5) . . ?
C27 C28 C29 122.5(6) . . ?
C30 C29 C28 119.0(5) . . ?
O31 C30 C29 119.6(4) . . ?
O31 C30 C25 121.1(4) . . ?
C29 C30 C25 119.4(4) . . ?
C30 O31 Cu1 124.3(3) . . ?
C30 O31 Zn1 133.1(3) . . ?
Cu1 O31 Zn1 102.61(13) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.054

_database_code_depnum_ccdc_archive 'CCDC 958362'
