# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1raw
_database_code_depnum_ccdc_archive 'CCDC 1049586'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 N0 O11 Zn'
_chemical_formula_weight         523.73

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   7.7017(3)
_cell_length_b                   22.7746(7)
_cell_length_c                   11.5195(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2020.56(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7489
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25470
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1831
_reflns_number_gt                1551
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0320P)²+2.5950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1831
_refine_ls_number_parameters     171
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.005
_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
C1 C 0.7728(5) 0.7500 0.6185(3) 0.0297(9) Uani 1 2 d S . .
H1 H 0.8935 0.7500 0.6208 0.036 Uiso 1 2 calc SR . .
C2 C 0.6850(3) 0.69793(12) 0.6169(2) 0.0275(6) Uani 1 1 d . . .
H2 H 0.7464 0.6628 0.6189 0.033 Uiso 1 1 calc R . .
C3 C 0.5056(3) 0.69694(11) 0.6124(2) 0.0221(6) Uani 1 1 d . . .
C4 C 0.4230(3) 0.63794(11) 0.6143(2) 0.0231(6) Uani 1 1 d . . .
C5 C 0.4807(4) 0.59889(13) 0.6991(3) 0.0355(7) Uani 1 1 d . . .
H5 H 0.5611 0.6118 0.7538 0.043 Uiso 1 1 calc R . .
C6 C 0.4227(4) 0.54206(13) 0.7044(3) 0.0384(7) Uani 1 1 d . . .
H6 H 0.4620 0.5173 0.7629 0.046 Uiso 1 1 calc R . .
C7 C 0.3068(3) 0.52175(11) 0.6235(2) 0.0290(6) Uani 1 1 d . . .
C8 C 0.2435(3) 0.55996(11) 0.5408(2) 0.0253(6) Uani 1 1 d . . .
H8 H 0.1634 0.5465 0.4866 0.030 Uiso 1 1 calc R . .
C9 C 0.2969(3) 0.61824(11) 0.5368(2) 0.0205(5) Uani 1 1 d . . .
C10 C 0.2125(3) 0.65672(10) 0.4474(2) 0.0201(5) Uani 1 1 d . . .
C11 C 0.2481(4) 0.45985(12) 0.6312(3) 0.0335(7) Uani 1 1 d . . .
C12 C 0.4187(5) 0.7500 0.6094(3) 0.0215(8) Uani 1 2 d S . .
H12 H 0.2981 0.7500 0.6053 0.026 Uiso 1 2 calc SR . .
Zn1 Zn 0.22071(5) 0.7500 0.26278(3) 0.01792(13) Uani 1 2 d S . .
O1 O 0.3048(2) 0.68852(7) 0.38402(14) 0.0203(4) Uani 1 1 d . . .
O2 O 0.0515(2) 0.65500(8) 0.44187(17) 0.0306(5) Uani 1 1 d . . .
O3 O 0.1525(3) 0.44334(9) 0.5430(2) 0.0481(6) Uani 1 1 d . . .
H3 H 0.1162 0.4100 0.5543 0.072 Uiso 1 1 calc R . .
O4 O 0.2835(3) 0.42861(8) 0.7125(2) 0.0507(6) Uani 1 1 d . . .
O5 O -0.0408(3) 0.7500 0.3287(2) 0.0185(5) Uani 1 2 d SD . .
O6 O 0.1476(2) 0.68339(7) 0.15486(17) 0.0257(4) Uani 1 1 d D . .
H4W H 0.175(4) 0.6507(6) 0.179(3) 0.080 Uiso 1 1 d D . .
H3W H 0.0475(18) 0.6859(13) 0.131(3) 0.080 Uiso 1 1 d D . .
H1W H -0.007(4) 0.7500 0.3961(10) 0.080 Uiso 1 2 d SD . .
H2W H -0.1467(6) 0.7500 0.321(3) 0.080 Uiso 1 2 d SD . .


_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
C1 C2 1.365(3) 7_575 ?
C1 C2 1.365(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C12 1.382(3) . ?
C3 C4 1.487(3) . ?
C4 C9 1.394(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 C11 1.483(4) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.500(3) . ?
C10 O2 1.242(3) . ?
C10 O1 1.250(3) . ?
C11 O4 1.207(3) . ?
C11 O3 1.311(4) . ?
C12 C3 1.382(3) 7_575 ?
C12 H12 0.9300 . ?
Zn1 O6 2.0406(17) . ?
Zn1 O6 2.0406(17) 7_575 ?
Zn1 O1 2.0808(16) 7_575 ?
Zn1 O1 2.0808(16) . ?
Zn1 O5 2.117(2) 6_656 ?
Zn1 O5 2.152(2) . ?
O3 H3 0.8200 . ?
O5 Zn1 2.117(2) 6_556 ?
O5 H1W 0.8199(11) . ?
O5 H2W 0.8199(11) . ?
O6 H4W 0.8200(11) . ?
O6 H3W 0.8200(11) . ?

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
C2 C1 C2 120.6(4) 7_575 . ?
C2 C1 H1 119.7 7_575 . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C12 118.1(3) . . ?
C2 C3 C4 116.2(2) . . ?
C12 C3 C4 125.7(2) . . ?
C9 C4 C5 117.8(2) . . ?
C9 C4 C3 125.4(2) . . ?
C5 C4 C3 116.8(2) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 C11 118.6(3) . . ?
C8 C7 C11 122.2(3) . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 119.5(2) . . ?
C8 C9 C10 116.9(2) . . ?
C4 C9 C10 123.6(2) . . ?
O2 C10 O1 123.7(2) . . ?
O2 C10 C9 116.7(2) . . ?
O1 C10 C9 119.6(2) . . ?
O4 C11 O3 124.0(3) . . ?
O4 C11 C7 122.5(3) . . ?
O3 C11 C7 113.4(2) . . ?
C3 C12 C3 122.0(3) 7_575 . ?
C3 C12 H12 119.0 7_575 . ?
C3 C12 H12 119.0 . . ?
O6 Zn1 O6 96.04(10) . 7_575 ?
O6 Zn1 O1 174.26(7) . 7_575 ?
O6 Zn1 O1 89.69(7) 7_575 7_575 ?
O6 Zn1 O1 89.69(7) . . ?
O6 Zn1 O1 174.26(7) 7_575 . ?
O1 Zn1 O1 84.58(9) 7_575 . ?
O6 Zn1 O5 86.35(7) . 6_656 ?
O6 Zn1 O5 86.35(7) 7_575 6_656 ?
O1 Zn1 O5 93.67(7) 7_575 6_656 ?
O1 Zn1 O5 93.67(7) . 6_656 ?
O6 Zn1 O5 87.51(7) . . ?
O6 Zn1 O5 87.51(7) 7_575 . ?
O1 Zn1 O5 93.12(7) 7_575 . ?
O1 Zn1 O5 93.12(7) . . ?
O5 Zn1 O5 170.81(6) 6_656 . ?
C10 O1 Zn1 127.25(16) . . ?
C11 O3 H3 109.5 . . ?
Zn1 O5 Zn1 129.51(11) 6_556 . ?
Zn1 O5 H1W 139(2) 6_556 . ?
Zn1 O5 H1W 92(2) . . ?
Zn1 O5 H2W 24(2) 6_556 . ?
Zn1 O5 H2W 153(2) . . ?
H1W O5 H2W 114.6(2) . . ?
Zn1 O6 H4W 114(3) . . ?
Zn1 O6 H3W 114(3) . . ?
H4W O6 H3W 114.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049587'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N4 O8 Zn2'
_chemical_formula_weight         771.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.1215(13)
_cell_length_b                   10.2017(9)
_cell_length_c                   22.1609(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2813(18)
_cell_angle_gamma                90.00
_cell_volume                     3264.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41306
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_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         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5728
_reflns_number_gt                4107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0763P)²+5.5277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5728
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_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
C1 C 1.1655(4) 0.7006(7) 0.6455(3) 0.0537(16) Uani 1 1 d . . .
H1 H 1.1195 0.6983 0.6655 0.064 Uiso 1 1 calc R . .
C2 C 1.2475(5) 0.7578(8) 0.5872(3) 0.070(2) Uani 1 1 d . . .
H2 H 1.2698 0.8040 0.5586 0.084 Uiso 1 1 calc R . .
C3 C 1.2823(5) 0.6456(8) 0.6148(3) 0.077(2) Uani 1 1 d . . .
H3 H 1.3330 0.6006 0.6094 0.093 Uiso 1 1 calc R . .
C4 C 1.2387(5) 0.4860(7) 0.6894(3) 0.070(2) Uani 1 1 d . . .
H4A H 1.3030 0.4705 0.7130 0.084 Uiso 1 1 calc R . .
H4B H 1.2168 0.4122 0.6614 0.084 Uiso 1 1 calc R . .
C5 C 1.1816(5) 0.4997(7) 0.7341(3) 0.0589(17) Uani 1 1 d . . .
C6 C 1.2096(5) 0.5795(7) 0.7852(3) 0.0600(17) Uani 1 1 d . . .
H6 H 1.2682 0.6173 0.7956 0.072 Uiso 1 1 calc R . .
C7 C 1.1519(5) 0.6054(7) 0.8221(3) 0.0650(19) Uani 1 1 d . . .
H7 H 1.1723 0.6608 0.8568 0.078 Uiso 1 1 calc R . .
C8 C 1.0653(5) 0.5508(7) 0.8082(3) 0.0630(19) Uani 1 1 d . . .
C9 C 1.0392(5) 0.4632(8) 0.7578(4) 0.078(2) Uani 1 1 d . . .
H9 H 0.9820 0.4216 0.7484 0.094 Uiso 1 1 calc R . .
C10 C 1.0973(6) 0.4374(8) 0.7215(3) 0.076(2) Uani 1 1 d . . .
H10 H 1.0794 0.3777 0.6884 0.091 Uiso 1 1 calc R . .
C11 C 1.0030(6) 0.5766(7) 0.8482(4) 0.084(3) Uani 1 1 d . . .
H11A H 1.0073 0.6682 0.8605 0.101 Uiso 1 1 calc R . .
H11B H 0.9393 0.5588 0.8239 0.101 Uiso 1 1 calc R . .
C12 C 1.0891(5) 0.5224(5) 0.9618(4) 0.0570(18) Uani 1 1 d . . .
H12 H 1.1182 0.6025 0.9742 0.068 Uiso 1 1 calc R . .
C13 C 1.0995(4) 0.4136(6) 0.9974(3) 0.0457(14) Uani 1 1 d . . .
H13 H 1.1371 0.4056 1.0389 0.055 Uiso 1 1 calc R . .
C14 C 1.0039(4) 0.3688(5) 0.9069(3) 0.0443(14) Uani 1 1 d . . .
H14 H 0.9626 0.3241 0.8738 0.053 Uiso 1 1 calc R . .
C15 C 1.0021(4) 0.9288(5) 0.6714(2) 0.0379(13) Uani 1 1 d . . .
C16 C 0.9409(3) 0.8954(5) 0.7118(2) 0.0297(11) Uani 1 1 d . . .
C17 C 0.8606(4) 0.8234(5) 0.6880(2) 0.0381(13) Uani 1 1 d . . .
H17 H 0.8444 0.7930 0.6466 0.046 Uiso 1 1 calc R . .
C18 C 0.8046(4) 0.7966(5) 0.7254(2) 0.0389(13) Uani 1 1 d . . .
H18 H 0.7503 0.7492 0.7085 0.047 Uiso 1 1 calc R . .
C19 C 0.8274(4) 0.8389(5) 0.7881(2) 0.0312(11) Uani 1 1 d . . .
C20 C 0.9100(3) 0.9099(5) 0.8120(2) 0.0260(10) Uani 1 1 d . . .
C21 C 0.9643(3) 0.9390(5) 0.7733(2) 0.0300(11) Uani 1 1 d . . .
H21 H 1.0176 0.9890 0.7892 0.036 Uiso 1 1 calc R . .
C22 C 0.9468(3) 0.9456(5) 0.8812(2) 0.0302(11) Uani 1 1 d . . .
C23 C 0.7646(4) 0.8144(5) 0.8275(2) 0.0337(12) Uani 1 1 d . . .
C24 C 0.7300(4) 0.6894(5) 0.8316(3) 0.0460(15) Uani 1 1 d . . .
H24 H 0.7434 0.6216 0.8077 0.055 Uiso 1 1 calc R . .
C25 C 0.6761(4) 0.6651(5) 0.8708(3) 0.0497(16) Uani 1 1 d . . .
H25 H 0.6540 0.5809 0.8733 0.060 Uiso 1 1 calc R . .
C26 C 0.6547(4) 0.7647(5) 0.9062(3) 0.0423(14) Uani 1 1 d . . .
H26 H 0.6182 0.7474 0.9324 0.051 Uiso 1 1 calc R . .
C27 C 0.6880(3) 0.8920(5) 0.9027(2) 0.0300(11) Uani 1 1 d . . .
C28 C 0.7421(3) 0.9129(5) 0.8630(2) 0.0306(11) Uani 1 1 d . . .
H28 H 0.7643 0.9970 0.8601 0.037 Uiso 1 1 calc R . .
C29 C 0.6634(3) 1.0012(5) 0.9397(2) 0.0296(11) Uani 1 1 d . . .
C30 C 0.5714(3) 1.0185(5) 0.9373(2) 0.0361(12) Uani 1 1 d . . .
H30 H 0.5273 0.9583 0.9153 0.043 Uiso 1 1 calc R . .
C31 C 0.5443(3) 1.1228(5) 0.9667(2) 0.0352(12) Uani 1 1 d . . .
H31 H 0.4823 1.1323 0.9645 0.042 Uiso 1 1 calc R . .
C32 C 0.6083(3) 1.2140(5) 0.9995(2) 0.0290(11) Uani 1 1 d . . .
C33 C 0.7003(3) 1.1964(5) 1.0033(2) 0.0293(11) Uani 1 1 d . . .
H33 H 0.7438 1.2571 1.0255 0.035 Uiso 1 1 calc R . .
C34 C 0.7297(3) 1.0898(5) 0.9749(2) 0.0268(10) Uani 1 1 d . . .
C35 C 0.8316(3) 1.0706(5) 0.9857(2) 0.0270(11) Uani 1 1 d . . .
C36 C 0.5759(4) 1.3336(5) 1.0259(2) 0.0315(12) Uani 1 1 d . . .
N1 N 1.1745(3) 0.7948(5) 0.6070(2) 0.0419(11) Uani 1 1 d . . .
N2 N 1.2303(3) 0.6094(5) 0.6520(2) 0.0514(13) Uani 1 1 d . . .
N3 N 1.0286(4) 0.4944(4) 0.9045(3) 0.0510(13) Uani 1 1 d . . .
N4 N 1.0458(3) 0.3172(4) 0.96249(18) 0.0301(9) Uani 1 1 d . . .
O1 O 1.0749(3) 0.9871(6) 0.6942(2) 0.0782(16) Uani 1 1 d . . .
O2 O 0.9757(3) 0.8945(4) 0.61441(16) 0.0484(10) Uani 1 1 d . . .
O3 O 0.9683(2) 1.0621(3) 0.89476(15) 0.0379(9) Uani 1 1 d . . .
O4 O 0.9541(2) 0.8530(3) 0.91942(14) 0.0355(8) Uani 1 1 d . . .
O5 O 0.8626(2) 0.9587(3) 1.00210(16) 0.0348(8) Uani 1 1 d . . .
O6 O 0.8776(2) 1.1682(3) 0.97846(17) 0.0395(9) Uani 1 1 d . . .
O7 O 0.6365(2) 1.4060(4) 1.06188(17) 0.0460(10) Uani 1 1 d . . .
O8 O 0.4912(2) 1.3596(3) 1.01097(15) 0.0363(8) Uani 1 1 d . . .
Zn1 Zn 0.98519(4) 0.86162(5) 1.01493(2) 0.02464(17) Uani 1 1 d . . .
Zn2 Zn 1.07709(4) 0.93163(6) 0.57842(3) 0.03635(19) 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
C1 N1 1.318(7) . ?
C1 N2 1.328(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.331(9) . ?
C2 N1 1.356(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.350(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.492(8) . ?
C4 C5 1.501(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.356(9) . ?
C5 C10 1.376(10) . ?
C6 C7 1.386(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(11) . ?
C8 C11 1.497(9) . ?
C9 C10 1.380(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N3 1.458(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.344(8) . ?
C12 N3 1.356(8) . ?
C12 H12 0.9300 . ?
C13 N4 1.361(7) . ?
C13 H13 0.9300 . ?
C14 N4 1.316(7) . ?
C14 N3 1.340(7) . ?
C14 H14 0.9300 . ?
C15 O1 1.220(7) . ?
C15 O2 1.256(6) . ?
C15 C16 1.507(7) . ?
C16 C21 1.375(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.377(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(7) . ?
C19 C23 1.489(7) . ?
C20 C21 1.383(6) . ?
C20 C22 1.513(6) . ?
C21 H21 0.9300 . ?
C22 O3 1.245(6) . ?
C22 O4 1.251(6) . ?
C23 C28 1.380(7) . ?
C23 C24 1.391(7) . ?
C24 C25 1.377(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(6) . ?
C27 C29 1.493(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(7) . ?
C29 C34 1.402(7) . ?
C30 C31 1.372(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(7) . ?
C32 C36 1.497(7) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.500(6) . ?
C35 O5 1.247(6) . ?
C35 O6 1.252(6) . ?
C36 O8 1.252(6) . ?
C36 O7 1.260(6) . ?
N1 Zn2 1.992(5) . ?
N4 Zn1 1.984(4) 3_767 ?
O2 Zn2 1.963(3) . ?
O3 Zn1 2.066(3) 3_777 ?
O4 Zn1 2.029(3) . ?
O5 Zn1 2.046(3) . ?
O6 Zn1 2.059(3) 3_777 ?
O7 Zn2 1.970(4) 4_586 ?
O8 Zn2 2.077(3) 2_656 ?
Zn1 N4 1.984(4) 3_767 ?
Zn1 O6 2.059(3) 3_777 ?
Zn1 O3 2.066(3) 3_777 ?
Zn1 Zn1 2.9643(10) 3_777 ?
Zn2 O7 1.970(4) 4_685 ?
Zn2 O8 2.077(3) 2_646 ?

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
N1 C1 N2 111.5(5) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C3 C2 N1 109.9(6) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C5 108.5(5) . . ?
N2 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 C10 119.1(6) . . ?
C6 C5 C4 120.6(7) . . ?
C10 C5 C4 120.2(7) . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 121.1(7) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 117.6(7) . . ?
C7 C8 C11 121.6(8) . . ?
C9 C8 C11 120.7(8) . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C5 C10 C9 120.4(7) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N3 C11 C8 110.6(5) . . ?
N3 C11 H11A 109.5 . . ?
C8 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 N3 107.7(5) . . ?
C13 C12 H12 126.1 . . ?
N3 C12 H12 126.1 . . ?
C12 C13 N4 108.5(6) . . ?
C12 C13 H13 125.8 . . ?
N4 C13 H13 125.8 . . ?
N4 C14 N3 110.9(5) . . ?
N4 C14 H14 124.5 . . ?
N3 C14 H14 124.5 . . ?
O1 C15 O2 122.0(5) . . ?
O1 C15 C16 120.1(5) . . ?
O2 C15 C16 117.9(5) . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C15 119.6(5) . . ?
C17 C16 C15 121.2(4) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C23 121.3(4) . . ?
C20 C19 C23 121.1(4) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 C22 118.0(4) . . ?
C19 C20 C22 121.6(4) . . ?
C16 C21 C20 121.2(4) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O3 C22 O4 126.4(4) . . ?
O3 C22 C20 117.7(4) . . ?
O4 C22 C20 115.9(4) . . ?
C28 C23 C24 118.0(4) . . ?
C28 C23 C19 121.3(4) . . ?
C24 C23 C19 120.7(4) . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 117.8(4) . . ?
C28 C27 C29 121.6(4) . . ?
C26 C27 C29 120.6(4) . . ?
C23 C28 C27 122.8(5) . . ?
C23 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 C27 118.9(4) . . ?
C34 C29 C27 122.2(4) . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C36 121.5(4) . . ?
C31 C32 C36 119.7(4) . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 118.9(4) . . ?
C33 C34 C35 118.7(4) . . ?
C29 C34 C35 122.4(4) . . ?
O5 C35 O6 126.1(4) . . ?
O5 C35 C34 116.5(4) . . ?
O6 C35 C34 117.3(4) . . ?
O8 C36 O7 122.5(5) . . ?
O8 C36 C32 119.8(5) . . ?
O7 C36 C32 117.6(4) . . ?
C1 N1 C2 104.9(5) . . ?
C1 N1 Zn2 120.5(4) . . ?
C2 N1 Zn2 133.5(4) . . ?
C1 N2 C3 106.7(5) . . ?
C1 N2 C4 126.2(5) . . ?
C3 N2 C4 127.0(5) . . ?
C14 N3 C12 106.4(5) . . ?
C14 N3 C11 125.3(6) . . ?
C12 N3 C11 127.9(6) . . ?
C14 N4 C13 106.4(5) . . ?
C14 N4 Zn1 121.3(4) . 3_767 ?
C13 N4 Zn1 131.8(4) . 3_767 ?
C15 O2 Zn2 107.6(3) . . ?
C22 O3 Zn1 125.6(3) . 3_777 ?
C22 O4 Zn1 128.3(3) . . ?
C35 O5 Zn1 137.0(3) . . ?
C35 O6 Zn1 117.4(3) . 3_777 ?
C36 O7 Zn2 108.9(3) . 4_586 ?
C36 O8 Zn2 120.5(3) . 2_656 ?
N4 Zn1 O4 102.97(15) 3_767 . ?
N4 Zn1 O5 102.02(15) 3_767 . ?
O4 Zn1 O5 87.49(14) . . ?
N4 Zn1 O6 98.91(15) 3_767 3_777 ?
O4 Zn1 O6 89.09(15) . 3_777 ?
O5 Zn1 O6 159.03(14) . 3_777 ?
N4 Zn1 O3 98.04(15) 3_767 3_777 ?
O4 Zn1 O3 158.96(14) . 3_777 ?
O5 Zn1 O3 89.18(14) . 3_777 ?
O6 Zn1 O3 86.63(15) 3_777 3_777 ?
N4 Zn1 Zn1 174.09(11) 3_767 3_777 ?
O4 Zn1 Zn1 79.15(10) . 3_777 ?
O5 Zn1 Zn1 72.45(10) . 3_777 ?
O6 Zn1 Zn1 86.59(10) 3_777 3_777 ?
O3 Zn1 Zn1 80.04(10) 3_777 3_777 ?
O2 Zn2 O7 133.81(17) . 4_685 ?
O2 Zn2 N1 109.17(17) . . ?
O7 Zn2 N1 108.26(17) 4_685 . ?
O2 Zn2 O8 95.27(14) . 2_646 ?
O7 Zn2 O8 104.19(14) 4_685 2_646 ?
N1 Zn2 O8 99.59(16) . 2_646 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 1049588'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N4 O8 Zn2'
_chemical_formula_weight         771.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.3901(12)
_cell_length_b                   9.9023(8)
_cell_length_c                   21.9596(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.911(3)
_cell_angle_gamma                90.00
_cell_volume                     3218.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6588
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      22.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            41862
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5662
_reflns_number_gt                3559
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5662
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
C1 C 0.6660(3) 0.4384(5) 0.0107(2) 0.0316(12) Uani 1 1 d . . .
C2 C 0.7655(3) 0.4200(5) 0.0205(2) 0.0299(11) Uani 1 1 d . . .
C3 C 0.7960(3) 0.3094(5) -0.0074(2) 0.0314(11) Uani 1 1 d . . .
H3 H 0.7544 0.2469 -0.0300 0.038 Uiso 1 1 calc R . .
C4 C 0.8869(3) 0.2911(5) -0.0019(2) 0.0302(11) Uani 1 1 d . . .
C5 C 0.9487(3) 0.3849(5) 0.0318(2) 0.0379(13) Uani 1 1 d . . .
H5 H 1.0100 0.3737 0.0358 0.045 Uiso 1 1 calc R . .
C6 C 0.9194(3) 0.4938(5) 0.0591(2) 0.0399(13) Uani 1 1 d . . .
H6 H 0.9615 0.5564 0.0809 0.048 Uiso 1 1 calc R . .
C7 C 0.8286(3) 0.5137(5) 0.0551(2) 0.0323(12) Uani 1 1 d . . .
C8 C 0.9198(4) 0.1679(5) -0.0276(2) 0.0342(12) Uani 1 1 d . . .
C9 C 0.8025(3) 0.6283(5) 0.0904(2) 0.0296(11) Uani 1 1 d . . .
C10 C 0.8308(3) 0.7584(5) 0.0837(2) 0.0429(14) Uani 1 1 d . . .
H10 H 0.8653 0.7752 0.0557 0.052 Uiso 1 1 calc R . .
C11 C 0.8090(3) 0.8639(5) 0.1178(2) 0.0463(14) Uani 1 1 d . . .
H11 H 0.8291 0.9509 0.1130 0.056 Uiso 1 1 calc R . .
C12 C 0.7570(3) 0.8397(5) 0.1592(2) 0.0427(13) Uani 1 1 d . . .
H12 H 0.7421 0.9108 0.1821 0.051 Uiso 1 1 calc R . .
C13 C 0.7272(3) 0.7108(5) 0.1665(2) 0.0321(11) Uani 1 1 d . . .
C14 C 0.7510(3) 0.6068(4) 0.1319(2) 0.0313(12) Uani 1 1 d . . .
H14 H 0.7315 0.5196 0.1369 0.038 Uiso 1 1 calc R . .
C15 C 0.6676(3) 0.6825(4) 0.2085(2) 0.0306(11) Uani 1 1 d . . .
C16 C 0.5886(3) 0.6060(4) 0.1868(2) 0.0276(11) Uani 1 1 d . . .
C17 C 0.5382(3) 0.5739(5) 0.2278(2) 0.0298(11) Uani 1 1 d . . .
H17 H 0.4871 0.5201 0.2134 0.036 Uiso 1 1 calc R . .
C18 C 0.5611(3) 0.6189(4) 0.2894(2) 0.0290(11) Uani 1 1 d . . .
C19 C 0.6381(3) 0.6969(5) 0.3109(2) 0.0360(12) Uani 1 1 d . . .
H19 H 0.6541 0.7293 0.3523 0.043 Uiso 1 1 calc R . .
C20 C 0.6909(3) 0.7265(5) 0.2713(2) 0.0370(12) Uani 1 1 d . . .
H20 H 0.7433 0.7770 0.2866 0.044 Uiso 1 1 calc R . .
C21 C 0.5525(3) 0.5668(5) 0.1181(2) 0.0305(11) Uani 1 1 d . . .
C22 C 0.5030(3) 0.5827(5) 0.3315(2) 0.0366(12) Uani 1 1 d . . .
C23 C 0.4944(5) 0.1389(6) 0.1068(3) 0.076(2) Uani 1 1 d . . .
H23 H 0.5309 0.1933 0.1381 0.092 Uiso 1 1 calc R . .
C24 C 0.4110(4) 0.0697(6) 0.0172(3) 0.0687(19) Uani 1 1 d . . .
H24 H 0.3790 0.0660 -0.0254 0.082 Uiso 1 1 calc R . .
C25 C 0.4161(6) -0.0297(7) 0.0611(6) 0.109(4) Uani 1 1 d . . .
H25 H 0.3879 -0.1135 0.0537 0.130 Uiso 1 1 calc R . .
C26 C 0.4894(9) -0.0554(10) 0.1787(5) 0.189(6) Uani 1 1 d . . .
H26A H 0.5544 -0.0613 0.1961 0.227 Uiso 1 1 calc R . .
H26B H 0.4656 -0.1466 0.1729 0.227 Uiso 1 1 calc R . .
C27 C 0.4503(7) 0.0168(9) 0.2240(4) 0.093(3) Uani 1 1 d . . .
C28 C 0.4535(9) 0.1898(11) 0.2978(5) 0.132(5) Uani 1 1 d . . .
H28 H 0.4810 0.2665 0.3190 0.158 Uiso 1 1 calc R . .
C29 C 0.4943(7) 0.1248(13) 0.2596(6) 0.116(4) Uani 1 1 d . . .
H29 H 0.5510 0.1517 0.2570 0.139 Uiso 1 1 calc R . .
C30 C 0.3755(8) 0.1493(9) 0.3068(4) 0.102(3) Uani 1 1 d . . .
H30 H 0.3514 0.1948 0.3355 0.123 Uiso 1 1 calc R . .
C31 C 0.3307(5) 0.0410(8) 0.2740(4) 0.0700(19) Uani 1 1 d . . .
C32 C 0.3669(5) -0.0222(6) 0.2316(3) 0.074(2) Uani 1 1 d . . .
H32 H 0.3354 -0.0927 0.2073 0.089 Uiso 1 1 calc R . .
C33 C 0.2454(5) -0.0117(9) 0.2872(4) 0.121(3) Uani 1 1 d . . .
H33A H 0.2144 0.0622 0.3013 0.145 Uiso 1 1 calc R . .
H33B H 0.2056 -0.0474 0.2484 0.145 Uiso 1 1 calc R . .
C34 C 0.3344(4) -0.1999(7) 0.3499(3) 0.079(2) Uani 1 1 d . . .
H34 H 0.3815 -0.1959 0.3310 0.095 Uiso 1 1 calc R . .
C35 C 0.2128(4) -0.1528(8) 0.3725(3) 0.084(2) Uani 1 1 d . . .
H35 H 0.1587 -0.1125 0.3738 0.100 Uiso 1 1 calc R . .
C36 C 0.2538(4) -0.2574(7) 0.4075(3) 0.075(2) Uani 1 1 d . . .
H36 H 0.2319 -0.3028 0.4373 0.090 Uiso 1 1 calc R . .
N1 N 0.4618(3) 0.1752(4) 0.0474(2) 0.0417(11) Uani 1 1 d . . .
N2 N 0.4685(6) 0.0141(6) 0.1165(4) 0.099(2) Uani 1 1 d . . .
N3 N 0.2648(3) -0.1177(5) 0.3355(2) 0.0630(14) Uani 1 1 d . . .
N4 N 0.3310(3) -0.2873(4) 0.39311(19) 0.0449(11) Uani 1 1 d . . .
O1 O 0.6333(2) 0.5517(3) -0.00619(15) 0.0393(8) Uani 1 1 d . . .
O2 O 0.6226(2) 0.3361(3) 0.02003(16) 0.0428(9) Uani 1 1 d . . .
O3 O 0.8636(2) 0.0903(4) -0.06203(17) 0.0481(9) Uani 1 1 d . . .
O4 O 1.0042(2) 0.1443(3) -0.01365(15) 0.0396(8) Uani 1 1 d . . .
O5 O 0.4310(3) 0.5257(5) 0.31032(17) 0.0702(13) Uani 1 1 d . . .
O6 O 0.5306(2) 0.6147(4) 0.38921(15) 0.0479(10) Uani 1 1 d . . .
O7 O 0.5327(2) 0.4455(3) 0.10594(14) 0.0422(9) Uani 1 1 d . . .
O8 O 0.5425(2) 0.6615(3) 0.07862(14) 0.0363(8) Uani 1 1 d . . .
Zn1 Zn 0.48892(3) 0.35573(5) 0.01705(2) 0.02603(17) Uani 1 1 d . . .
Zn2 Zn 0.42830(4) 0.57505(6) 0.42421(3) 0.0386(2) 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
C1 O1 1.244(5) . ?
C1 O2 1.260(5) . ?
C1 C2 1.499(6) . ?
C2 C3 1.397(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 C8 1.490(6) . ?
C5 C6 1.369(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 C9 1.488(6) . ?
C8 O3 1.246(6) . ?
C8 O4 1.271(5) . ?
C9 C10 1.380(6) . ?
C9 C14 1.380(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(6) . ?
C13 C15 1.494(6) . ?
C14 H14 0.9300 . ?
C15 C20 1.395(6) . ?
C15 C16 1.401(6) . ?
C16 C17 1.378(6) . ?
C16 C21 1.508(6) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(6) . ?
C18 C22 1.495(6) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O7 1.250(5) . ?
C21 O8 1.258(5) . ?
C22 O5 1.216(6) . ?
C22 O6 1.262(5) . ?
C22 Zn2 2.600(5) . ?
C23 N1 1.314(7) . ?
C23 N2 1.334(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(10) . ?
C24 N1 1.363(7) . ?
C24 H24 0.9300 . ?
C25 N2 1.334(11) . ?
C25 H25 0.9300 . ?
C26 N2 1.484(10) . ?
C26 C27 1.479(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.387(12) . ?
C27 C32 1.394(10) . ?
C28 C30 1.330(12) . ?
C28 C29 1.342(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.369(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(9) . ?
C31 C33 1.512(9) . ?
C32 H32 0.9300 . ?
C33 N3 1.463(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.295(7) . ?
C34 N3 1.314(7) . ?
C34 H34 0.9300 . ?
C35 N3 1.333(7) . ?
C35 C36 1.340(8) . ?
C35 H35 0.9300 . ?
C36 N4 1.344(6) . ?
C36 H36 0.9300 . ?
N1 Zn1 1.991(4) . ?
N4 Zn2 2.001(4) 1_545 ?
O1 Zn1 2.046(3) 3_665 ?
O2 Zn1 2.050(3) . ?
O3 Zn2 1.982(3) 4_665 ?
O4 Zn2 2.071(3) 2_645 ?
O6 Zn2 1.972(3) . ?
O7 Zn1 2.082(3) . ?
O8 Zn1 2.030(3) 3_665 ?
Zn1 O8 2.030(3) 3_665 ?
Zn1 O1 2.046(3) 3_665 ?
Zn1 Zn1 2.9968(10) 3_665 ?
Zn2 O3 1.982(3) 4_566 ?
Zn2 N4 2.001(4) 1_565 ?
Zn2 O4 2.071(3) 2_655 ?

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 C1 O2 125.8(4) . . ?
O1 C1 C2 117.8(4) . . ?
O2 C1 C2 116.4(4) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 119.1(4) . . ?
C7 C2 C1 121.6(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C8 121.0(4) . . ?
C5 C4 C8 119.6(4) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.1(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.2(4) . . ?
C6 C7 C9 119.0(4) . . ?
C2 C7 C9 122.7(4) . . ?
O3 C8 O4 121.7(4) . . ?
O3 C8 C4 118.9(4) . . ?
O4 C8 C4 119.4(5) . . ?
C10 C9 C14 118.0(4) . . ?
C10 C9 C7 121.3(4) . . ?
C14 C9 C7 120.7(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 C15 121.7(4) . . ?
C14 C13 C15 119.9(4) . . ?
C9 C14 C13 122.3(4) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 C13 121.1(4) . . ?
C16 C15 C13 120.9(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 C21 118.4(4) . . ?
C15 C16 C21 121.8(4) . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 C22 119.6(4) . . ?
C19 C18 C22 121.6(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O7 C21 O8 126.3(4) . . ?
O7 C21 C16 117.6(4) . . ?
O8 C21 C16 116.1(4) . . ?
O5 C22 O6 121.4(4) . . ?
O5 C22 C18 120.8(4) . . ?
O6 C22 C18 117.8(5) . . ?
O5 C22 Zn2 74.5(3) . . ?
O6 C22 Zn2 47.1(2) . . ?
C18 C22 Zn2 163.5(4) . . ?
N1 C23 N2 111.3(7) . . ?
N1 C23 H23 124.4 . . ?
N2 C23 H23 124.4 . . ?
C25 C24 N1 107.1(7) . . ?
C25 C24 H24 126.4 . . ?
N1 C24 H24 126.4 . . ?
N2 C25 C24 108.3(6) . . ?
N2 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
N2 C26 C27 111.7(6) . . ?
N2 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C29 C27 C32 118.0(9) . . ?
C29 C27 C26 121.8(11) . . ?
C32 C27 C26 120.3(11) . . ?
C30 C28 C29 122.9(11) . . ?
C30 C28 H28 118.5 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C27 118.9(10) . . ?
C28 C29 H29 120.5 . . ?
C27 C29 H29 120.6 . . ?
C28 C30 C31 120.2(10) . . ?
C28 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 118.6(8) . . ?
C32 C31 C33 120.8(8) . . ?
C30 C31 C33 120.5(9) . . ?
C31 C32 C27 121.2(8) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
N3 C33 C31 111.8(5) . . ?
N3 C33 H33A 109.2 . . ?
C31 C33 H33A 109.2 . . ?
N3 C33 H33B 109.3 . . ?
C31 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 N3 113.4(5) . . ?
N4 C34 H34 123.3 . . ?
N3 C34 H34 123.3 . . ?
N3 C35 C36 106.5(5) . . ?
N3 C35 H35 126.8 . . ?
C36 C35 H35 126.8 . . ?
C35 C36 N4 110.1(6) . . ?
C35 C36 H36 125.0 . . ?
N4 C36 H36 125.0 . . ?
C23 N1 C24 106.6(5) . . ?
C23 N1 Zn1 121.3(4) . . ?
C24 N1 Zn1 132.1(4) . . ?
C25 N2 C23 106.7(7) . . ?
C25 N2 C26 127.8(9) . . ?
C23 N2 C26 125.3(9) . . ?
C34 N3 C35 106.1(5) . . ?
C34 N3 C33 127.6(5) . . ?
C35 N3 C33 126.3(5) . . ?
C34 N4 C36 103.9(5) . . ?
C34 N4 Zn2 121.9(4) . 1_545 ?
C36 N4 Zn2 134.2(4) . 1_545 ?
C1 O1 Zn1 136.3(3) . 3_665 ?
C1 O2 Zn1 119.3(3) . . ?
C8 O3 Zn2 107.9(3) . 4_665 ?
C8 O4 Zn2 120.2(3) . 2_645 ?
C22 O6 Zn2 104.9(3) . . ?
C21 O7 Zn1 127.5(3) . . ?
C21 O8 Zn1 126.9(3) . 3_665 ?
N1 Zn1 O8 104.96(16) . 3_665 ?
N1 Zn1 O1 99.83(15) . 3_665 ?
O8 Zn1 O1 88.10(13) 3_665 3_665 ?
N1 Zn1 O2 101.82(15) . . ?
O8 Zn1 O2 88.68(13) 3_665 . ?
O1 Zn1 O2 158.21(13) 3_665 . ?
N1 Zn1 O7 96.52(16) . . ?
O8 Zn1 O7 158.52(13) 3_665 . ?
O1 Zn1 O7 88.21(13) 3_665 . ?
O2 Zn1 O7 86.94(13) . . ?
N1 Zn1 Zn1 171.13(11) . 3_665 ?
O8 Zn1 Zn1 80.37(9) 3_665 3_665 ?
O1 Zn1 Zn1 73.00(9) 3_665 3_665 ?
O2 Zn1 Zn1 85.22(9) . 3_665 ?
O7 Zn1 Zn1 78.31(9) . 3_665 ?
O6 Zn2 O3 135.39(15) . 4_566 ?
O6 Zn2 N4 109.51(16) . 1_565 ?
O3 Zn2 N4 104.77(17) 4_566 1_565 ?
O6 Zn2 O4 93.28(13) . 2_655 ?
O3 Zn2 O4 105.74(13) 4_566 2_655 ?
N4 Zn2 O4 103.43(15) 1_565 2_655 ?
O6 Zn2 C22 27.98(14) . . ?
O3 Zn2 C22 119.46(16) 4_566 . ?
N4 Zn2 C22 99.38(16) 1_565 . ?
O4 Zn2 C22 121.24(15) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049589'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H59 Cl N8 O17 Zn4'
_chemical_formula_weight         1653.24

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   21.3597(15)
_cell_length_b                   10.7751(7)
_cell_length_c                   31.118(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.635(2)
_cell_angle_gamma                90.00
_cell_volume                     7154.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9130
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_T_max  0.8185
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93611
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12575
_reflns_number_gt                8650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.0820P)²+12.3839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12575
_refine_ls_number_parameters     968
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.011
_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
C1 C 0.7170(3) 0.7690(5) 0.42661(17) 0.0395(14) Uani 1 1 d . . .
C2 C 0.7133(2) 0.7307(5) 0.38025(15) 0.0305(12) Uani 1 1 d . . .
C3 C 0.7637(2) 0.6726(5) 0.36295(17) 0.0389(13) Uani 1 1 d . . .
H3 H 0.7999 0.6587 0.3800 0.047 Uiso 1 1 calc R . .
C4 C 0.7611(2) 0.6346(5) 0.32041(17) 0.0366(13) Uani 1 1 d . . .
H4 H 0.7954 0.5942 0.3094 0.044 Uiso 1 1 calc R . .
C5 C 0.7080(2) 0.6561(4) 0.29402(15) 0.0266(11) Uani 1 1 d . . .
C6 C 0.6568(2) 0.7148(4) 0.31187(14) 0.0246(11) Uani 1 1 d . . .
C7 C 0.6596(2) 0.7515(4) 0.35437(14) 0.0267(11) Uani 1 1 d . . .
H7 H 0.6252 0.7904 0.3658 0.032 Uiso 1 1 calc R . .
C8 C 0.5969(2) 0.7361(4) 0.28578(14) 0.0229(10) Uani 1 1 d . . .
C9 C 0.7081(2) 0.6223(5) 0.24726(16) 0.0299(11) Uani 1 1 d . . .
C10 C 0.7305(3) 0.5076(5) 0.23465(18) 0.0409(14) Uani 1 1 d . . .
H10 H 0.7440 0.4496 0.2552 0.049 Uiso 1 1 calc R . .
C11 C 0.7325(3) 0.4805(6) 0.1913(2) 0.0487(15) Uani 1 1 d . . .
H11 H 0.7479 0.4040 0.1828 0.058 Uiso 1 1 calc R . .
C12 C 0.7122(2) 0.5643(5) 0.16058(18) 0.0417(14) Uani 1 1 d . . .
H12 H 0.7141 0.5441 0.1316 0.050 Uiso 1 1 calc R . .
C13 C 0.6889(2) 0.6789(5) 0.17231(16) 0.0314(12) Uani 1 1 d . . .
C14 C 0.6879(2) 0.7068(5) 0.21600(15) 0.0271(11) Uani 1 1 d . . .
H14 H 0.6734 0.7840 0.2244 0.033 Uiso 1 1 calc R . .
C15 C 0.6674(2) 0.7716(5) 0.13918(15) 0.0329(12) Uani 1 1 d . . .
C16 C 0.7049(3) 0.7956(6) 0.10477(17) 0.0448(15) Uani 1 1 d . . .
H16 H 0.7412 0.7493 0.1018 0.054 Uiso 1 1 calc R . .
C17 C 0.6896(3) 0.8864(6) 0.07487(17) 0.0461(15) Uani 1 1 d . . .
H17 H 0.7148 0.8992 0.0517 0.055 Uiso 1 1 calc R . .
C18 C 0.6370(3) 0.9581(6) 0.07935(17) 0.0424(14) Uani 1 1 d . . .
C19 C 0.5989(3) 0.9354(5) 0.11316(16) 0.0381(13) Uani 1 1 d . . .
H19 H 0.5633 0.9837 0.1162 0.046 Uiso 1 1 calc R . .
C20 C 0.6128(2) 0.8420(5) 0.14261(15) 0.0300(12) Uani 1 1 d . . .
C21 C 0.6243(4) 1.0718(8) 0.0514(2) 0.0630(19) Uani 1 1 d . . .
C22 C 0.5665(2) 0.8188(5) 0.17666(15) 0.0296(12) Uani 1 1 d . . .
C23 C 0.4338(2) 0.7001(5) 0.30403(15) 0.0283(11) Uani 1 1 d . . .
C24 C 0.3998(2) 0.6795(4) 0.34473(15) 0.0260(11) Uani 1 1 d . . .
C25 C 0.4296(2) 0.6051(5) 0.37615(15) 0.0323(12) Uani 1 1 d . . .
H25 H 0.4663 0.5636 0.3701 0.039 Uiso 1 1 calc R . .
C26 C 0.4050(2) 0.5925(5) 0.41623(16) 0.0351(12) Uani 1 1 d . . .
C27 C 0.3487(3) 0.6497(5) 0.42447(17) 0.0408(14) Uani 1 1 d . . .
H27 H 0.3310 0.6389 0.4510 0.049 Uiso 1 1 calc R . .
C28 C 0.3188(3) 0.7228(5) 0.39327(16) 0.0394(13) Uani 1 1 d . . .
H28 H 0.2805 0.7591 0.3989 0.047 Uiso 1 1 calc R . .
C29 C 0.3446(2) 0.7434(5) 0.35356(14) 0.0267(11) Uani 1 1 d . . .
C30 C 0.4430(3) 0.5322(6) 0.45207(17) 0.0425(14) Uani 1 1 d D . .
C31 C 0.3145(2) 0.8327(5) 0.32273(15) 0.0293(11) Uani 1 1 d . . .
C32 C 0.3089(2) 0.8117(4) 0.27858(14) 0.0246(10) Uani 1 1 d . . .
H32 H 0.3235 0.7373 0.2677 0.029 Uiso 1 1 calc R . .
C33 C 0.2822(2) 0.8981(5) 0.25033(15) 0.0272(11) Uani 1 1 d . . .
C34 C 0.2616(3) 1.0103(5) 0.26667(17) 0.0399(14) Uani 1 1 d . . .
H34 H 0.2444 1.0703 0.2482 0.048 Uiso 1 1 calc R . .
C35 C 0.2667(3) 1.0328(6) 0.31055(18) 0.0470(15) Uani 1 1 d . . .
H35 H 0.2526 1.1077 0.3213 0.056 Uiso 1 1 calc R . .
C36 C 0.2924(2) 0.9455(5) 0.33817(16) 0.0389(13) Uani 1 1 d . . .
H36 H 0.2950 0.9616 0.3676 0.047 Uiso 1 1 calc R . .
C37 C 0.2758(2) 0.8729(4) 0.20313(15) 0.0264(11) Uani 1 1 d . . .
C38 C 0.3252(2) 0.8248(4) 0.17977(14) 0.0220(10) Uani 1 1 d . . .
C39 C 0.3157(2) 0.7964(4) 0.13691(14) 0.0244(11) Uani 1 1 d . . .
H39 H 0.3488 0.7641 0.1220 0.029 Uiso 1 1 calc R . .
C40 C 0.2585(2) 0.8145(4) 0.11524(14) 0.0271(11) Uani 1 1 d . . .
C41 C 0.2097(2) 0.8634(5) 0.13767(16) 0.0379(13) Uani 1 1 d . . .
H41 H 0.1708 0.8764 0.1237 0.045 Uiso 1 1 calc R . .
C42 C 0.2186(2) 0.8930(5) 0.18092(16) 0.0347(12) Uani 1 1 d . . .
H42 H 0.1856 0.9272 0.1954 0.042 Uiso 1 1 calc R . .
C43 C 0.2502(3) 0.7807(5) 0.06873(16) 0.0333(12) Uani 1 1 d . . .
C44 C 0.3900(2) 0.8082(4) 0.19986(14) 0.0226(10) Uani 1 1 d . . .
C45 C 0.0662(3) 0.5905(9) 0.0852(2) 0.081(3) Uani 1 1 d . . .
H45A H 0.1058 0.5505 0.0815 0.122 Uiso 1 1 calc R . .
H45B H 0.0383 0.5338 0.0985 0.122 Uiso 1 1 calc R . .
H45C H 0.0723 0.6623 0.1032 0.122 Uiso 1 1 calc R . .
C46 C 0.0387(3) 0.6290(6) 0.04249(18) 0.0467(15) Uani 1 1 d . . .
C47 C 0.0294(3) 0.6926(6) -0.02334(19) 0.0462(15) Uani 1 1 d . . .
H47 H 0.0394 0.7213 -0.0504 0.055 Uiso 1 1 calc R . .
C48 C -0.0285(3) 0.6704(6) -0.01090(19) 0.0469(15) Uani 1 1 d . . .
H48 H -0.0656 0.6800 -0.0274 0.056 Uiso 1 1 calc R . .
C49 C 0.5758(2) 1.1037(5) 0.44197(18) 0.0411(14) Uani 1 1 d . . .
H49A H 0.5641 1.0386 0.4216 0.049 Uiso 1 1 calc R . .
H49B H 0.6112 1.0745 0.4598 0.049 Uiso 1 1 calc R . .
C50 C 0.5944(2) 1.2190(5) 0.41780(17) 0.0358(13) Uani 1 1 d . . .
C51 C 0.6313(3) 1.3082(6) 0.43794(18) 0.0457(15) Uani 1 1 d . . .
H51 H 0.6471 1.2958 0.4659 0.055 Uiso 1 1 calc R . .
C52 C 0.6447(3) 1.4170(6) 0.41619(19) 0.0508(16) Uani 1 1 d . . .
H52 H 0.6694 1.4776 0.4298 0.061 Uiso 1 1 calc R . .
C53 C 0.6216(3) 1.4357(5) 0.37469(18) 0.0455(15) Uani 1 1 d . . .
H53 H 0.6308 1.5087 0.3603 0.055 Uiso 1 1 calc R . .
C54 C 0.5848(3) 1.3463(5) 0.35435(16) 0.0362(13) Uani 1 1 d . . .
C55 C 0.5718(3) 1.2383(5) 0.37644(16) 0.0363(13) Uani 1 1 d . . .
H55 H 0.5471 1.1775 0.3629 0.044 Uiso 1 1 calc R . .
C56 C 0.5599(3) 1.3709(5) 0.30873(18) 0.0512(17) Uani 1 1 d . . .
H56A H 0.5352 1.4464 0.3081 0.061 Uiso 1 1 calc R . .
H56B H 0.5948 1.3830 0.2903 0.061 Uiso 1 1 calc R . .
C57 C 0.4580(3) 1.2561(5) 0.29659(18) 0.0436(14) Uani 1 1 d . . .
H57 H 0.4311 1.3164 0.3066 0.052 Uiso 1 1 calc R . .
C58 C 0.4423(3) 1.1412(5) 0.28375(17) 0.0396(13) Uani 1 1 d . . .
H58 H 0.4022 1.1076 0.2833 0.048 Uiso 1 1 calc R . .
C59 C 0.5426(2) 1.1600(4) 0.27757(15) 0.0280(11) Uani 1 1 d . . .
C60 C 0.6092(3) 1.1342(5) 0.27064(19) 0.0439(14) Uani 1 1 d . . .
H60A H 0.6316 1.1257 0.2979 0.066 Uiso 1 1 calc R . .
H60B H 0.6268 1.2015 0.2549 0.066 Uiso 1 1 calc R . .
H60C H 0.6127 1.0587 0.2545 0.066 Uiso 1 1 calc R . .
C61 C 0.4562(2) 0.3735(4) 0.19499(16) 0.0297(11) Uani 1 1 d . . .
C62 C 0.3883(3) 0.3907(5) 0.2002(2) 0.0464(15) Uani 1 1 d . . .
H62A H 0.3819 0.4583 0.2196 0.070 Uiso 1 1 calc R . .
H62B H 0.3710 0.3161 0.2116 0.070 Uiso 1 1 calc R . .
H62C H 0.3681 0.4089 0.1727 0.070 Uiso 1 1 calc R . .
C63 C 0.5451(3) 0.2894(5) 0.17849(18) 0.0435(14) Uani 1 1 d . . .
H63 H 0.5748 0.2334 0.1692 0.052 Uiso 1 1 calc R . .
C64 C 0.5561(2) 0.4050(5) 0.19246(17) 0.0369(13) Uani 1 1 d . . .
H64 H 0.5951 0.4434 0.1946 0.044 Uiso 1 1 calc R . .
C65 C 0.4484(3) 0.1556(5) 0.16689(18) 0.0448(15) Uani 1 1 d . . .
H65A H 0.4156 0.1391 0.1866 0.054 Uiso 1 1 calc R . .
H65B H 0.4773 0.0861 0.1683 0.054 Uiso 1 1 calc R . .
C66 C 0.4196(3) 0.1662(5) 0.12155(17) 0.0368(13) Uani 1 1 d . . .
C67 C 0.3615(3) 0.1156(6) 0.1117(2) 0.0538(16) Uani 1 1 d . . .
H67 H 0.3395 0.0763 0.1329 0.065 Uiso 1 1 calc R . .
C68 C 0.3362(4) 0.1231(7) 0.0704(2) 0.068(2) Uani 1 1 d . . .
H68 H 0.2978 0.0855 0.0637 0.082 Uiso 1 1 calc R . .
C69 C 0.3664(3) 0.1849(7) 0.0391(2) 0.0620(19) Uani 1 1 d . . .
H69 H 0.3479 0.1914 0.0115 0.074 Uiso 1 1 calc R . .
C70 C 0.4244(3) 0.2378(5) 0.04845(17) 0.0432(14) Uani 1 1 d . . .
C71 C 0.4506(3) 0.2279(5) 0.08986(18) 0.0406(14) Uani 1 1 d . . .
H71 H 0.4896 0.2632 0.0964 0.049 Uiso 1 1 calc R . .
C72 C 0.4610(3) 0.3042(7) 0.0151(2) 0.0608(18) Uani 1 1 d . . .
H72A H 0.4999 0.3346 0.0286 0.073 Uiso 1 1 calc R . .
H72B H 0.4715 0.2455 -0.0070 0.073 Uiso 1 1 calc R . .
C73 C 0.4071(4) 0.5311(7) 0.06158(19) 0.081(3) Uani 1 1 d . . .
H73A H 0.3995 0.6172 0.0673 0.122 Uiso 1 1 calc R . .
H73B H 0.4479 0.5083 0.0732 0.122 Uiso 1 1 calc R . .
H73C H 0.3759 0.4814 0.0747 0.122 Uiso 1 1 calc R . .
C74 C 0.4037(3) 0.5100(6) 0.01481(18) 0.0470(15) Uani 1 1 d . . .
C75 C 0.3851(3) 0.5326(7) -0.05351(19) 0.0566(17) Uani 1 1 d . . .
H75 H 0.3711 0.5660 -0.0798 0.068 Uiso 1 1 calc R . .
C76 C 0.4148(3) 0.4248(7) -0.0483(2) 0.0597(18) Uani 1 1 d . . .
H76 H 0.4255 0.3703 -0.0700 0.072 Uiso 1 1 calc R . .
N1 N 0.50014(18) 0.4582(4) 0.20308(12) 0.0272(9) Uani 1 1 d . . .
N2 N 0.4820(2) 0.2689(4) 0.18040(13) 0.0339(10) Uani 1 1 d . . .
N3 N 0.4267(2) 0.4094(5) -0.00514(15) 0.0483(13) Uani 1 1 d . . .
N4 N 0.3785(2) 0.5870(5) -0.01407(15) 0.0460(12) Uani 1 1 d . . .
N5 N 0.0718(2) 0.6668(5) 0.00979(15) 0.0440(12) Uani 1 1 d . . .
N6 N -0.0226(2) 0.6308(4) 0.03076(14) 0.0392(11) Uani 1 1 d . . .
N7 N 0.49561(18) 1.0809(4) 0.27128(12) 0.0262(9) Uani 1 1 d . . .
N8 N 0.5213(2) 1.2680(4) 0.29224(13) 0.0349(11) Uani 1 1 d . . .
O1 O 0.77007(19) 0.7889(5) 0.44353(13) 0.0623(13) Uani 1 1 d . . .
O2 O 0.66679(19) 0.7809(4) 0.44579(12) 0.0545(11) Uani 1 1 d . . .
O3 O 0.57799(16) 0.8467(3) 0.28382(11) 0.0345(8) Uani 1 1 d . . .
O4 O 0.57063(15) 0.6445(3) 0.26843(10) 0.0292(8) Uani 1 1 d . . .
O5 O 0.54828(16) 0.9120(3) 0.19710(11) 0.0368(9) Uani 1 1 d . . .
O6 O 0.54864(16) 0.7103(3) 0.18162(11) 0.0369(9) Uani 1 1 d . . .
O7 O 0.5871(4) 1.1460(8) 0.0610(3) 0.167(4) Uani 1 1 d . . .
O8 O 0.6592(3) 1.0851(4) 0.02028(15) 0.0830(17) Uani 1 1 d . . .
O9 O 0.44250(16) 0.6067(3) 0.28080(11) 0.0365(9) Uani 1 1 d . . .
O10 O 0.45115(16) 0.8076(3) 0.29730(11) 0.0377(9) Uani 1 1 d . . .
O11 O 0.4961(2) 0.4915(6) 0.44248(13) 0.0785(16) Uani 1 1 d D . .
O12 O 0.4220(2) 0.5269(4) 0.48859(12) 0.0598(12) Uani 1 1 d . . .
O13 O 0.41549(15) 0.9027(3) 0.21660(11) 0.0314(8) Uani 1 1 d . . .
O14 O 0.41395(15) 0.7032(3) 0.19733(11) 0.0334(8) Uani 1 1 d . . .
O15 O 0.29904(18) 0.7511(4) 0.05020(11) 0.0433(10) Uani 1 1 d . . .
O16 O 0.19577(17) 0.7796(4) 0.05158(11) 0.0461(10) Uani 1 1 d . . .
Cl1 Cl 0.20671(9) 0.47757(18) 0.02153(6) 0.0766(6) Uani 1 1 d . . .
O1W O 0.5429(7) 0.1090(13) 0.9523(5) 0.384(13) Uani 1 1 d D . .
Zn1 Zn 0.49332(2) 0.63085(5) 0.226239(17) 0.02259(15) Uani 1 1 d . . .
Zn2 Zn 0.49821(2) 0.90414(5) 0.251272(17) 0.02319(15) Uani 1 1 d . . .
Zn3 Zn 0.16572(3) 0.66368(7) 0.005998(19) 0.0430(2) Uani 1 1 d . . .
Zn4 Zn 0.32972(3) 0.74113(7) -0.00699(2) 0.04322(19) Uani 1 1 d . . .
H1A H 0.518(2) 0.486(7) 0.4649(9) 0.080 Uiso 1 1 d D . .
H1W H 0.5739(18) 0.148(5) 0.9610(18) 0.080 Uiso 1 1 d D . .
H2W H 0.526(3) 0.136(6) 0.9301(14) 0.080 Uiso 1 1 d 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
C1 O1 1.246(6) . ?
C1 O2 1.258(7) . ?
C1 C2 1.499(7) . ?
C2 C3 1.377(7) . ?
C2 C7 1.388(6) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(7) . ?
C5 C9 1.500(7) . ?
C6 C7 1.379(6) . ?
C6 C8 1.501(6) . ?
C7 H7 0.9300 . ?
C8 O4 1.246(5) . ?
C8 O3 1.259(6) . ?
C9 C10 1.388(7) . ?
C9 C14 1.386(7) . ?
C10 C11 1.383(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(7) . ?
C13 C15 1.493(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(7) . ?
C15 C20 1.399(7) . ?
C16 C17 1.379(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(7) . ?
C18 C21 1.519(9) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 C22 1.504(7) . ?
C21 O7 1.175(10) . ?
C21 O8 1.257(8) . ?
C22 O6 1.241(6) . ?
C22 O5 1.260(6) . ?
C23 O10 1.237(6) . ?
C23 O9 1.258(6) . ?
C23 C24 1.505(7) . ?
C24 C25 1.395(7) . ?
C24 C29 1.403(7) . ?
C25 C26 1.382(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(7) . ?
C26 C30 1.497(7) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(7) . ?
C28 H28 0.9300 . ?
C29 C31 1.485(7) . ?
C30 O12 1.242(6) . ?
C30 O11 1.264(7) . ?
C31 C32 1.392(6) . ?
C31 C36 1.398(7) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(7) . ?
C33 C37 1.494(7) . ?
C34 C35 1.386(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.392(6) . ?
C37 C38 1.408(7) . ?
C38 C39 1.374(6) . ?
C38 C44 1.502(6) . ?
C39 C40 1.383(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(7) . ?
C40 C43 1.495(7) . ?
C41 C42 1.388(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O15 1.255(6) . ?
C43 O16 1.258(6) . ?
C44 O14 1.245(6) . ?
C44 O13 1.257(5) . ?
C45 C46 1.487(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N5 1.330(7) . ?
C46 N6 1.343(7) . ?
C47 C48 1.334(8) . ?
C47 N5 1.369(7) . ?
C47 H47 0.9300 . ?
C48 N6 1.365(7) . ?
C48 H48 0.9300 . ?
C49 N6 1.478(7) 2 ?
C49 C50 1.515(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.375(8) . ?
C50 C55 1.370(7) . ?
C51 C52 1.390(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.376(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(7) . ?
C54 C56 1.516(7) . ?
C55 H55 0.9300 . ?
C56 N8 1.461(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.339(8) . ?
C57 N8 1.372(7) . ?
C57 H57 0.9300 . ?
C58 N7 1.382(6) . ?
C58 H58 0.9300 . ?
C59 N7 1.325(6) . ?
C59 N8 1.337(6) . ?
C59 C60 1.476(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 N1 1.325(6) . ?
C61 N2 1.344(6) . ?
C61 C62 1.477(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.337(8) . ?
C63 N2 1.371(7) . ?
C63 H63 0.9300 . ?
C64 N1 1.379(6) . ?
C64 H64 0.9300 . ?
C65 N2 1.467(6) . ?
C65 C66 1.518(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.378(8) . ?
C66 C71 1.383(7) . ?
C67 C68 1.372(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.367(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.383(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.386(7) . ?
C70 C72 1.508(8) . ?
C71 H71 0.9300 . ?
C72 N3 1.475(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.471(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 N4 1.320(7) . ?
C74 N3 1.352(7) . ?
C75 C76 1.329(9) . ?
C75 N4 1.373(7) . ?
C75 H75 0.9300 . ?
C76 N3 1.367(7) . ?
C76 H76 0.9300 . ?
N1 Zn1 2.002(4) . ?
N4 Zn4 1.978(5) . ?
N5 Zn3 2.015(5) . ?
N6 C49 1.478(7) 2_545 ?
N7 Zn2 2.005(4) . ?
O1 Zn4 1.980(4) 4_676 ?
O2 Zn3 1.967(4) 4_676 ?
O3 Zn2 2.038(3) . ?
O4 Zn1 2.067(3) . ?
O5 Zn2 2.039(3) . ?
O6 Zn1 2.051(3) . ?
O8 Zn4 1.934(5) 3_675 ?
O9 Zn1 2.073(3) . ?
O10 Zn2 2.068(3) . ?
O11 H1A 0.8200(11) . ?
O13 Zn2 2.028(3) . ?
O14 Zn1 2.038(3) . ?
O15 Zn4 1.927(4) . ?
O16 Zn3 1.975(4) . ?
Cl1 Zn3 2.232(2) . ?
O1W H1W 0.8201(13) . ?
O1W H2W 0.8200(10) . ?
Zn1 Zn2 3.0466(8) . ?
Zn3 O2 1.967(4) 4_575 ?
Zn4 O8 1.934(5) 3_675 ?
Zn4 O1 1.980(4) 4_575 ?

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 C1 O2 124.1(5) . . ?
O1 C1 C2 117.5(5) . . ?
O2 C1 C2 118.4(5) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 121.3(5) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C9 119.7(4) . . ?
C6 C5 C9 122.0(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 C8 118.3(4) . . ?
C5 C6 C8 121.1(4) . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O4 C8 O3 126.3(4) . . ?
O4 C8 C6 117.9(4) . . ?
O3 C8 C6 115.7(4) . . ?
C10 C9 C14 119.1(5) . . ?
C10 C9 C5 120.4(5) . . ?
C14 C9 C5 120.5(4) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 C15 121.1(5) . . ?
C14 C13 C15 120.7(5) . . ?
C9 C14 C13 121.6(5) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C20 118.0(5) . . ?
C16 C15 C13 119.1(5) . . ?
C20 C15 C13 122.8(4) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C21 121.3(5) . . ?
C19 C18 C21 118.8(6) . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 119.9(5) . . ?
C19 C20 C22 117.3(5) . . ?
C15 C20 C22 122.8(4) . . ?
O7 C21 O8 123.3(7) . . ?
O7 C21 C18 120.5(6) . . ?
O8 C21 C18 115.9(7) . . ?
O6 C22 O5 125.8(5) . . ?
O6 C22 C20 117.4(5) . . ?
O5 C22 C20 116.8(5) . . ?
O10 C23 O9 126.7(5) . . ?
O10 C23 C24 116.2(5) . . ?
O9 C23 C24 117.1(4) . . ?
C25 C24 C29 120.3(4) . . ?
C25 C24 C23 116.9(4) . . ?
C29 C24 C23 122.3(4) . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 C30 120.0(5) . . ?
C27 C26 C30 120.0(5) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.8(4) . . ?
C28 C29 C31 119.9(4) . . ?
C24 C29 C31 122.3(4) . . ?
O12 C30 O11 124.4(5) . . ?
O12 C30 C26 119.7(5) . . ?
O11 C30 C26 115.8(5) . . ?
C32 C31 C36 117.7(5) . . ?
C32 C31 C29 123.2(4) . . ?
C36 C31 C29 119.0(4) . . ?
C33 C32 C31 122.1(4) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 C37 120.1(4) . . ?
C32 C33 C37 121.2(4) . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 117.6(4) . . ?
C42 C37 C33 119.9(4) . . ?
C38 C37 C33 122.5(4) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 C44 118.0(4) . . ?
C37 C38 C44 121.8(4) . . ?
C38 C39 C40 122.0(5) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 C43 120.0(5) . . ?
C41 C40 C43 121.5(4) . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 121.6(5) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
O15 C43 O16 125.0(5) . . ?
O15 C43 C40 116.3(4) . . ?
O16 C43 C40 118.6(5) . . ?
O14 C44 O13 126.2(4) . . ?
O14 C44 C38 117.1(4) . . ?
O13 C44 C38 116.7(4) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 N6 109.5(5) . . ?
N5 C46 C45 124.5(5) . . ?
N6 C46 C45 126.0(6) . . ?
C48 C47 N5 109.6(5) . . ?
C48 C47 H47 125.2 . . ?
N5 C47 H47 125.2 . . ?
C47 C48 N6 106.6(5) . . ?
C47 C48 H48 126.7 . . ?
N6 C48 H48 126.7 . . ?
N6 C49 C50 110.4(4) 2 . ?
N6 C49 H49A 109.6 2 . ?
C50 C49 H49A 109.6 . . ?
N6 C49 H49B 109.6 2 . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C55 119.5(5) . . ?
C51 C50 C49 120.3(5) . . ?
C55 C50 C49 120.1(5) . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 118.8(5) . . ?
C53 C54 C56 118.4(5) . . ?
C55 C54 C56 122.8(5) . . ?
C50 C55 C54 121.6(5) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
N8 C56 C54 111.3(4) . . ?
N8 C56 H56A 109.4 . . ?
C54 C56 H56A 109.4 . . ?
N8 C56 H56B 109.4 . . ?
C54 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 N8 107.0(5) . . ?
C58 C57 H57 126.5 . . ?
N8 C57 H57 126.5 . . ?
C57 C58 N7 108.7(5) . . ?
C57 C58 H58 125.7 . . ?
N7 C58 H58 125.7 . . ?
N7 C59 N8 110.1(4) . . ?
N7 C59 C60 125.9(4) . . ?
N8 C59 C60 124.0(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 N2 110.1(4) . . ?
N1 C61 C62 125.7(5) . . ?
N2 C61 C62 124.2(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N2 107.1(5) . . ?
C64 C63 H63 126.5 . . ?
N2 C63 H63 126.5 . . ?
C63 C64 N1 109.0(5) . . ?
C63 C64 H64 125.5 . . ?
N1 C64 H64 125.5 . . ?
N2 C65 C66 112.1(4) . . ?
N2 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
N2 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C67 C66 C71 119.2(5) . . ?
C67 C66 C65 120.0(5) . . ?
C71 C66 C65 120.8(5) . . ?
C68 C67 C66 119.9(6) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 121.1(6) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 119.9(6) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 118.9(6) . . ?
C69 C70 C72 122.6(6) . . ?
C71 C70 C72 118.4(6) . . ?
C66 C71 C70 120.9(5) . . ?
C66 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
N3 C72 C70 113.3(5) . . ?
N3 C72 H72A 108.9 . . ?
C70 C72 H72A 108.9 . . ?
N3 C72 H72B 108.9 . . ?
C70 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N4 C74 N3 109.7(5) . . ?
N4 C74 C73 125.2(6) . . ?
N3 C74 C73 125.1(5) . . ?
C76 C75 N4 109.5(5) . . ?
C76 C75 H75 125.3 . . ?
N4 C75 H75 125.3 . . ?
C75 C76 N3 106.9(6) . . ?
C75 C76 H76 126.5 . . ?
N3 C76 H76 126.5 . . ?
C61 N1 C64 106.4(4) . . ?
C61 N1 Zn1 130.2(3) . . ?
C64 N1 Zn1 123.4(3) . . ?
C61 N2 C63 107.4(4) . . ?
C61 N2 C65 126.3(5) . . ?
C63 N2 C65 126.2(5) . . ?
C74 N3 C76 107.4(5) . . ?
C74 N3 C72 127.1(5) . . ?
C76 N3 C72 125.4(5) . . ?
C74 N4 C75 106.5(5) . . ?
C74 N4 Zn4 130.7(4) . . ?
C75 N4 Zn4 122.4(4) . . ?
C46 N5 C47 106.3(5) . . ?
C46 N5 Zn3 127.3(4) . . ?
C47 N5 Zn3 125.8(4) . . ?
C46 N6 C48 108.0(5) . . ?
C46 N6 C49 127.3(5) . 2_545 ?
C48 N6 C49 124.6(5) . 2_545 ?
C59 N7 C58 106.5(4) . . ?
C59 N7 Zn2 128.7(3) . . ?
C58 N7 Zn2 124.7(3) . . ?
C59 N8 C57 107.7(4) . . ?
C59 N8 C56 125.8(5) . . ?
C57 N8 C56 125.4(5) . . ?
C1 O1 Zn4 147.2(4) . 4_676 ?
C1 O2 Zn3 122.0(3) . 4_676 ?
C8 O3 Zn2 124.8(3) . . ?
C8 O4 Zn1 131.4(3) . . ?
C22 O5 Zn2 124.7(3) . . ?
C22 O6 Zn1 131.8(3) . . ?
C21 O8 Zn4 111.0(5) . 3_675 ?
C23 O9 Zn1 117.9(3) . . ?
C23 O10 Zn2 138.4(4) . . ?
C30 O11 H1A 107(4) . . ?
C44 O13 Zn2 125.2(3) . . ?
C44 O14 Zn1 131.0(3) . . ?
C43 O15 Zn4 139.7(3) . . ?
C43 O16 Zn3 125.1(4) . . ?
H1W O1W H2W 114.6(2) . . ?
N1 Zn1 O14 105.64(14) . . ?
N1 Zn1 O6 95.18(15) . . ?
O14 Zn1 O6 92.01(14) . . ?
N1 Zn1 O4 103.02(14) . . ?
O14 Zn1 O4 151.33(14) . . ?
O6 Zn1 O4 86.09(14) . . ?
N1 Zn1 O9 103.16(15) . . ?
O14 Zn1 O9 87.32(14) . . ?
O6 Zn1 O9 161.14(15) . . ?
O4 Zn1 O9 85.52(13) . . ?
N1 Zn1 Zn2 170.97(12) . . ?
O14 Zn1 Zn2 76.17(10) . . ?
O6 Zn1 Zn2 75.86(10) . . ?
O4 Zn1 Zn2 75.64(9) . . ?
O9 Zn1 Zn2 85.70(10) . . ?
N7 Zn2 O13 97.84(14) . . ?
N7 Zn2 O3 99.72(14) . . ?
O13 Zn2 O3 161.87(14) . . ?
N7 Zn2 O5 103.91(15) . . ?
O13 Zn2 O5 92.16(14) . . ?
O3 Zn2 O5 88.00(14) . . ?
N7 Zn2 O10 103.97(16) . . ?
O13 Zn2 O10 85.72(14) . . ?
O3 Zn2 O10 85.69(14) . . ?
O5 Zn2 O10 152.06(15) . . ?
N7 Zn2 Zn1 175.05(12) . . ?
O13 Zn2 Zn1 80.67(10) . . ?
O3 Zn2 Zn1 81.46(10) . . ?
O5 Zn2 Zn1 80.90(10) . . ?
O10 Zn2 Zn1 71.26(11) . . ?
O2 Zn3 O16 118.32(18) 4_575 . ?
O2 Zn3 N5 96.08(18) 4_575 . ?
O16 Zn3 N5 103.83(17) . . ?
O2 Zn3 Cl1 117.20(15) 4_575 . ?
O16 Zn3 Cl1 107.53(13) . . ?
N5 Zn3 Cl1 112.58(16) . . ?
O15 Zn4 O8 101.18(19) . 3_675 ?
O15 Zn4 N4 110.65(18) . . ?
O8 Zn4 N4 135.9(2) 3_675 . ?
O15 Zn4 O1 119.55(17) . 4_575 ?
O8 Zn4 O1 94.2(2) 3_675 4_575 ?
N4 Zn4 O1 95.7(2) . 4_575 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2sad
_database_code_depnum_ccdc_archive 'CCDC 1401535'
_audit_update_record             
;
2015-05-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H26 Cd2 N4 O9'
_chemical_formula_weight         883.41

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.0644(5)
_cell_length_b                   28.5964(13)
_cell_length_c                   10.4332(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5018(15)
_cell_angle_gamma                90.00
_cell_volume                     3279.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      24.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37201
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5751
_reflns_number_gt                2773
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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)+(0.3900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5751
_refine_ls_number_parameters     467
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_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
C1 C 0.2346(11) 0.0933(5) 0.4847(13) 0.079(4) Uani 1 1 d . . .
C2 C 0.1026(13) 0.1107(5) 0.4680(13) 0.090(4) Uani 1 1 d . . .
C3 C 0.0135(11) 0.0862(5) 0.5211(13) 0.086(4) Uani 1 1 d . . .
H3 H 0.0362 0.0600 0.5711 0.103 Uiso 1 1 calc R . .
C4 C -0.1061(12) 0.0984(5) 0.5040(13) 0.085(4) Uani 1 1 d . . .
C5 C -0.1995(14) 0.0677(5) 0.5650(14) 0.092(4) Uani 1 1 d . . .
C6 C -0.1429(12) 0.1366(5) 0.4351(14) 0.095(4) Uani 1 1 d . . .
H6 H -0.2243 0.1454 0.4249 0.115 Uiso 1 1 calc R . .
C7 C -0.0566(13) 0.1625(5) 0.3795(15) 0.104(5) Uani 1 1 d . . .
H7 H -0.0814 0.1888 0.3311 0.125 Uiso 1 1 calc R . .
C8 C 0.0672(12) 0.1502(5) 0.3944(13) 0.085(4) Uani 1 1 d . . .
C9 C 0.1464(13) 0.2250(6) 0.2992(16) 0.107(5) Uani 1 1 d . . .
H9 H 0.0995 0.2430 0.3488 0.129 Uiso 1 1 calc R . .
C10 C 0.1512(12) 0.1759(5) 0.3145(14) 0.090(4) Uani 1 1 d . . .
C11 C 0.2175(10) 0.1509(4) 0.2386(13) 0.076(3) Uani 1 1 d . . .
H11 H 0.2184 0.1185 0.2464 0.091 Uiso 1 1 calc R . .
C12 C 0.2856(13) 0.1715(5) 0.1481(14) 0.096(4) Uani 1 1 d . . .
C13 C 0.2815(13) 0.2204(5) 0.1328(14) 0.095(4) Uani 1 1 d . . .
H13 H 0.3245 0.2349 0.0723 0.114 Uiso 1 1 calc R . .
C14 C 0.2135(14) 0.2463(6) 0.2081(15) 0.104(5) Uani 1 1 d . . .
H14 H 0.2115 0.2787 0.1991 0.124 Uiso 1 1 calc R . .
C15 C 0.3528(13) 0.1420(5) 0.0626(14) 0.091(4) Uani 1 1 d . . .
C16 C 0.3364(14) 0.1444(5) -0.0704(14) 0.102(5) Uani 1 1 d . . .
H16 H 0.2875 0.1685 -0.1065 0.122 Uiso 1 1 calc R . .
C17 C 0.3845(13) 0.1152(5) -0.1539(15) 0.095(4) Uani 1 1 d . . .
H17 H 0.3650 0.1174 -0.2428 0.114 Uiso 1 1 calc R . .
C18 C 0.4655(13) 0.0815(5) -0.0967(14) 0.090(4) Uani 1 1 d . . .
C19 C 0.4853(12) 0.0764(5) 0.0306(12) 0.084(4) Uani 1 1 d . . .
H19 H 0.5371 0.0527 0.0637 0.100 Uiso 1 1 calc R . .
C20 C 0.4331(11) 0.1045(5) 0.1152(14) 0.084(4) Uani 1 1 d . . .
C21 C 0.5333(13) 0.0513(5) -0.1832(13) 0.088(4) Uani 1 1 d . . .
C22 C 0.4682(12) 0.1010(5) 0.2565(15) 0.084(4) Uani 1 1 d . . .
C23 C 0.1667(13) 0.0397(6) 0.0092(16) 0.102(5) Uani 1 1 d . . .
H23 H 0.2347 0.0322 -0.0315 0.122 Uiso 1 1 calc R . .
C24 C 0.0603(17) 0.0545(6) -0.0459(17) 0.119(6) Uani 1 1 d . . .
H24 H 0.0405 0.0585 -0.1342 0.142 Uiso 1 1 calc R . .
C25 C 0.0441(14) 0.0506(5) 0.1545(14) 0.095(4) Uani 1 1 d . . .
H25 H 0.0110 0.0509 0.2325 0.114 Uiso 1 1 calc R . .
C26 C -0.1382(14) 0.0777(5) 0.018(2) 0.125(7) Uani 1 1 d . . .
H26A H -0.1870 0.0620 0.0759 0.150 Uiso 1 1 calc R . .
H26B H -0.1701 0.0696 -0.0701 0.150 Uiso 1 1 calc R . .
C27 C 0.9458(15) 0.3375(6) 0.5140(16) 0.106(5) Uani 1 1 d . . .
H27 H 1.0175 0.3491 0.4874 0.127 Uiso 1 1 calc R . .
C28 C 0.8532(15) 0.3680(6) 0.5364(14) 0.102(5) Uani 1 1 d . . .
C29 C 0.7511(13) 0.3490(5) 0.5742(17) 0.103(5) Uani 1 1 d . . .
H29 H 0.6894 0.3691 0.5931 0.123 Uiso 1 1 calc R . .
C30 C 0.7326(13) 0.2991(5) 0.5870(15) 0.097(4) Uani 1 1 d . . .
C31 C 0.8282(13) 0.2705(6) 0.5631(16) 0.105(5) Uani 1 1 d . . .
H31 H 0.8197 0.2382 0.5693 0.126 Uiso 1 1 calc R . .
C32 C 0.9313(14) 0.2879(6) 0.5318(18) 0.118(6) Uani 1 1 d . . .
H32 H 0.9956 0.2679 0.5210 0.141 Uiso 1 1 calc R . .
C33 C 0.6129(15) 0.2835(6) 0.624(2) 0.132(6) Uani 1 1 d . . .
H33A H 0.5953 0.3006 0.7002 0.158 Uiso 1 1 calc R . .
H33B H 0.5498 0.2908 0.5549 0.158 Uiso 1 1 calc R . .
C34 C 0.6734(16) 0.2098(9) 0.744(2) 0.153(8) Uani 1 1 d . . .
H34 H 0.7272 0.2227 0.8097 0.184 Uiso 1 1 calc R . .
C35 C 0.6482(19) 0.1656(7) 0.7286(19) 0.131(6) Uani 1 1 d . . .
H35 H 0.6737 0.1424 0.7882 0.157 Uiso 1 1 calc R . .
C36 C 0.5581(15) 0.2000(5) 0.5678(17) 0.103(5) Uani 1 1 d . . .
H36 H 0.5136 0.2065 0.4887 0.123 Uiso 1 1 calc R . .
Cd1 Cd 0.50474(9) 0.09325(4) 0.51965(11) 0.0861(4) Uani 1 1 d . . .
Cd2 Cd 0.29745(9) 0.00786(4) 0.29274(10) 0.0876(4) Uani 1 1 d . . .
N1 N 0.1562(10) 0.0379(4) 0.1401(11) 0.088(3) Uani 1 1 d . . .
N2 N -0.0144(11) 0.0626(4) 0.0422(13) 0.096(4) Uani 1 1 d . . .
N3 N 0.5804(11) 0.1576(5) 0.6152(12) 0.099(4) Uani 1 1 d . . .
N4 N 0.6099(12) 0.2328(4) 0.6518(14) 0.104(4) Uani 1 1 d . . .
O1 O 0.3158(8) 0.1242(4) 0.5212(10) 0.099(3) Uani 1 1 d . . .
O2 O 0.2530(10) 0.0510(4) 0.4672(11) 0.108(3) Uani 1 1 d . . .
O3 O -0.1610(10) 0.0476(4) 0.6692(10) 0.110(3) Uani 1 1 d . . .
O4 O -0.3003(9) 0.0645(4) 0.5085(11) 0.117(4) Uani 1 1 d . . .
O5 O 0.4522(8) 0.0637(3) 0.3153(9) 0.091(3) Uani 1 1 d . . .
O6 O 0.5127(9) 0.1365(4) 0.3168(10) 0.094(3) Uani 1 1 d . . .
O7 O 0.6230(9) 0.0272(4) -0.1270(10) 0.100(3) Uani 1 1 d . . .
O8 O 0.5026(10) 0.0476(4) -0.3052(9) 0.100(3) Uani 1 1 d . . .
O1W O 0.73190(15) 0.01541(9) 0.2673(7) 0.170(6) Uani 1 1 d D . .
H1W H 0.80110(18) 0.0109(3) 0.3021(9) 0.080 Uiso 1 1 d D . .
H2W H 0.6863(4) -0.00719(19) 0.268(2) 0.080 Uiso 1 1 d 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
C1 O2 1.245(15) . ?
C1 O1 1.286(15) . ?
C1 C2 1.534(19) . ?
C2 C8 1.398(18) . ?
C2 C3 1.375(18) . ?
C3 C4 1.361(17) . ?
C3 H3 0.9300 . ?
C4 C6 1.345(19) . ?
C4 C5 1.546(19) . ?
C5 O4 1.205(17) . ?
C5 O3 1.260(17) . ?
C6 C7 1.387(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(19) . ?
C7 H7 0.9300 . ?
C8 C10 1.506(19) . ?
C9 C14 1.41(2) . ?
C9 C10 1.41(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(18) . ?
C11 C12 1.403(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.41(2) . ?
C12 C15 1.49(2) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 C20 1.460(18) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.329(18) . ?
C18 C21 1.508(19) . ?
C19 C20 1.368(19) . ?
C19 H19 0.9300 . ?
C20 C22 1.48(2) . ?
C21 O7 1.294(16) . ?
C21 O8 1.284(16) . ?
C22 O5 1.252(15) . ?
C22 O6 1.264(16) . ?
C22 Cd1 2.738(15) . ?
C23 C24 1.32(2) . ?
C23 N1 1.386(18) . ?
C23 H23 0.9300 . ?
C24 N2 1.32(2) . ?
C24 H24 0.9300 . ?
C25 N1 1.317(18) . ?
C25 N2 1.318(18) . ?
C25 H25 0.9300 . ?
C26 N2 1.432(19) . ?
C26 C28 1.57(2) 4_465 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.39(2) . ?
C27 C32 1.44(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 C26 1.57(2) 4_666 ?
C29 C30 1.449(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(2) . ?
C30 C33 1.49(2) . ?
C31 C32 1.32(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N4 1.48(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N4 1.30(2) . ?
C34 C35 1.30(3) . ?
C34 H34 0.9300 . ?
C35 N3 1.35(2) . ?
C35 H35 0.9300 . ?
C36 N3 1.322(18) . ?
C36 N4 1.364(19) . ?
C36 H36 0.9300 . ?
Cd1 N3 2.212(13) . ?
Cd1 O8 2.249(10) 1_556 ?
Cd1 O1 2.272(10) . ?
Cd1 O5 2.306(10) . ?
Cd1 O4 2.324(10) 1_655 ?
Cd1 O6 2.462(10) . ?
Cd2 O3 2.256(10) 3_556 ?
Cd2 O7 2.261(10) 3_655 ?
Cd2 N1 2.269(12) . ?
Cd2 O2 2.297(10) . ?
Cd2 O5 2.333(9) . ?
O3 Cd2 2.256(10) 3_556 ?
O4 Cd1 2.324(10) 1_455 ?
O7 Cd2 2.261(10) 3_655 ?
O8 Cd1 2.249(10) 1_554 ?
O1W H1W 0.8200(10) . ?
O1W H2W 0.8200(10) . ?

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
O2 C1 O1 126.2(12) . . ?
O2 C1 C2 117.9(12) . . ?
O1 C1 C2 115.9(12) . . ?
C8 C2 C3 117.7(13) . . ?
C8 C2 C1 121.8(12) . . ?
C3 C2 C1 120.4(12) . . ?
C4 C3 C2 123.2(14) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C6 C4 C3 120.6(13) . . ?
C6 C4 C5 120.3(12) . . ?
C3 C4 C5 119.1(13) . . ?
O4 C5 O3 126.2(14) . . ?
O4 C5 C4 117.8(13) . . ?
O3 C5 C4 116.0(13) . . ?
C4 C6 C7 118.5(13) . . ?
C4 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C8 121.9(13) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C2 C8 C7 118.1(13) . . ?
C2 C8 C10 123.1(12) . . ?
C7 C8 C10 118.1(12) . . ?
C14 C9 C10 119.4(14) . . ?
C14 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118.5(14) . . ?
C11 C10 C8 118.7(13) . . ?
C9 C10 C8 121.9(13) . . ?
C10 C11 C12 122.9(13) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 118.8(13) . . ?
C11 C12 C15 120.4(13) . . ?
C13 C12 C15 120.6(12) . . ?
C14 C13 C12 119.1(13) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 121.3(15) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C20 114.8(13) . . ?
C16 C15 C12 123.8(13) . . ?
C20 C15 C12 121.1(13) . . ?
C17 C16 C15 126.7(14) . . ?
C17 C16 H16 116.6 . . ?
C15 C16 H16 116.7 . . ?
C16 C17 C18 115.3(14) . . ?
C16 C17 H17 122.3 . . ?
C18 C17 H17 122.3 . . ?
C19 C18 C17 121.6(13) . . ?
C19 C18 C21 120.0(12) . . ?
C17 C18 C21 118.4(13) . . ?
C18 C19 C20 123.2(13) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C15 118.1(13) . . ?
C19 C20 C22 121.3(12) . . ?
C15 C20 C22 120.2(13) . . ?
O7 C21 O8 120.5(13) . . ?
O7 C21 C18 116.2(12) . . ?
O8 C21 C18 123.2(13) . . ?
O5 C22 O6 120.6(14) . . ?
O5 C22 C20 120.5(13) . . ?
O6 C22 C20 118.9(12) . . ?
O5 C22 Cd1 56.9(7) . . ?
O6 C22 Cd1 64.0(8) . . ?
C20 C22 Cd1 173.3(10) . . ?
C24 C23 N1 105.8(15) . . ?
C24 C23 H23 127.1 . . ?
N1 C23 H23 127.1 . . ?
C23 C24 N2 110.5(16) . . ?
C23 C24 H24 124.7 . . ?
N2 C24 H24 124.8 . . ?
N1 C25 N2 110.2(13) . . ?
N1 C25 H25 124.9 . . ?
N2 C25 H25 124.9 . . ?
N2 C26 C28 110.3(12) . 4_465 ?
N2 C26 H26A 109.6 . . ?
C28 C26 H26A 109.6 4_465 . ?
N2 C26 H26B 109.6 . . ?
C28 C26 H26B 109.6 4_465 . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C32 120.1(16) . . ?
C28 C27 H27 119.9 . . ?
C32 C27 H27 119.9 . . ?
C29 C28 C27 117.1(15) . . ?
C29 C28 C26 119.9(14) . 4_666 ?
C27 C28 C26 123.0(15) . 4_666 ?
C28 C29 C30 123.6(15) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C29 116.6(14) . . ?
C31 C30 C33 126.1(14) . . ?
C29 C30 C33 117.3(14) . . ?
C32 C31 C30 121.5(16) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C27 121.0(16) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N4 C33 C30 112.6(14) . . ?
N4 C33 H33A 109.0 . . ?
C30 C33 H33A 109.1 . . ?
N4 C33 H33B 109.1 . . ?
C30 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N4 C34 C35 107.9(17) . . ?
N4 C34 H34 125.9 . . ?
C35 C34 H34 126.2 . . ?
C34 C35 N3 111.4(18) . . ?
C34 C35 H35 124.2 . . ?
N3 C35 H35 124.4 . . ?
N3 C36 N4 110.0(15) . . ?
N3 C36 H36 125.0 . . ?
N4 C36 H36 125.1 . . ?
N3 Cd1 O8 98.9(4) . 1_556 ?
N3 Cd1 O1 88.5(4) . . ?
O8 Cd1 O1 97.2(4) 1_556 . ?
N3 Cd1 O5 139.9(4) . . ?
O8 Cd1 O5 120.9(4) 1_556 . ?
O1 Cd1 O5 90.8(3) . . ?
N3 Cd1 O4 90.6(4) . 1_655 ?
O8 Cd1 O4 86.0(4) 1_556 1_655 ?
O1 Cd1 O4 176.7(4) . 1_655 ?
O5 Cd1 O4 87.8(4) . 1_655 ?
N3 Cd1 O6 85.5(4) . . ?
O8 Cd1 O6 174.5(4) 1_556 . ?
O1 Cd1 O6 86.2(3) . . ?
O5 Cd1 O6 54.5(3) . . ?
O4 Cd1 O6 90.6(4) 1_655 . ?
N3 Cd1 C22 113.0(4) . . ?
O8 Cd1 C22 148.0(4) 1_556 . ?
O1 Cd1 C22 86.8(4) . . ?
O5 Cd1 C22 27.1(3) . . ?
O4 Cd1 C22 90.6(4) 1_655 . ?
O6 Cd1 C22 27.5(3) . . ?
O3 Cd2 O7 98.5(4) 3_556 3_655 ?
O3 Cd2 N1 88.2(4) 3_556 . ?
O7 Cd2 N1 85.9(4) 3_655 . ?
O3 Cd2 O2 91.7(4) 3_556 . ?
O7 Cd2 O2 168.7(4) 3_655 . ?
N1 Cd2 O2 99.2(4) . . ?
O3 Cd2 O5 164.0(4) 3_556 . ?
O7 Cd2 O5 92.1(4) 3_655 . ?
N1 Cd2 O5 104.5(4) . . ?
O2 Cd2 O5 76.9(4) . . ?
C25 N1 C23 106.7(12) . . ?
C25 N1 Cd2 127.4(10) . . ?
C23 N1 Cd2 125.4(10) . . ?
C24 N2 C25 106.8(14) . . ?
C24 N2 C26 126.0(16) . . ?
C25 N2 C26 127.0(15) . . ?
C36 N3 C35 103.6(15) . . ?
C36 N3 Cd1 123.3(11) . . ?
C35 N3 Cd1 133.0(12) . . ?
C34 N4 C36 106.4(16) . . ?
C34 N4 C33 128.0(17) . . ?
C36 N4 C33 124.4(15) . . ?
C1 O1 Cd1 110.1(8) . . ?
C1 O2 Cd2 133.7(9) . . ?
C5 O3 Cd2 107.8(9) . 3_556 ?
C5 O4 Cd1 139.6(11) . 1_455 ?
C22 O5 Cd1 96.1(9) . . ?
C22 O5 Cd2 132.5(9) . . ?
Cd1 O5 Cd2 116.7(4) . . ?
C22 O6 Cd1 88.5(8) . . ?
C21 O7 Cd2 103.6(9) . 3_655 ?
C21 O8 Cd1 137.0(10) . 1_554 ?
H1W O1W H2W 114.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.101

